Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_wB97XD_opt_n-hexane.com Output=Isavuconazole_GALJUC_2113413_wB97XD_opt_n-hexane.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-3211.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= 3213. 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 28-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=n-hexane) ---------------------------------------------------------------------- 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=142,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=142/2; 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=142,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=142/2; 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 : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00507 SCF Done: E(RwB97XD) = -1794.98526224 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0075 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10290 -24.85833 -24.84206 -19.27816 -14.54213 Alpha occ. eigenvalues -- -14.48196 -14.47437 -14.46027 -14.44123 -10.40126 Alpha occ. eigenvalues -- -10.39564 -10.39499 -10.39134 -10.36501 -10.36427 Alpha occ. eigenvalues -- -10.35680 -10.35425 -10.35395 -10.34855 -10.34400 Alpha occ. eigenvalues -- -10.34086 -10.33958 -10.33642 -10.33525 -10.33390 Alpha occ. eigenvalues -- -10.32949 -10.32889 -10.32549 -10.32537 -10.31985 Alpha occ. eigenvalues -- -10.30267 -8.12262 -6.07170 -6.06799 -6.06493 Alpha occ. eigenvalues -- -1.34367 -1.33273 -1.18548 -1.14765 -1.09814 Alpha occ. eigenvalues -- -1.01576 -1.00753 -0.98898 -0.98781 -0.94777 Alpha occ. eigenvalues -- -0.93402 -0.92523 -0.90769 -0.88467 -0.87445 Alpha occ. eigenvalues -- -0.86284 -0.84441 -0.83889 -0.77741 -0.76408 Alpha occ. eigenvalues -- -0.74977 -0.73520 -0.73039 -0.71844 -0.70547 Alpha occ. eigenvalues -- -0.69430 -0.68883 -0.66158 -0.66011 -0.64272 Alpha occ. eigenvalues -- -0.63360 -0.63222 -0.62021 -0.61154 -0.59704 Alpha occ. eigenvalues -- -0.58630 -0.57839 -0.57433 -0.56619 -0.55959 Alpha occ. eigenvalues -- -0.55501 -0.55476 -0.54292 -0.53669 -0.53566 Alpha occ. eigenvalues -- -0.53010 -0.52763 -0.52249 -0.51787 -0.51598 Alpha occ. eigenvalues -- -0.50314 -0.50089 -0.49709 -0.48911 -0.47565 Alpha occ. eigenvalues -- -0.47403 -0.46966 -0.46680 -0.46013 -0.45547 Alpha occ. eigenvalues -- -0.45005 -0.44975 -0.44169 -0.43468 -0.43003 Alpha occ. eigenvalues -- -0.41990 -0.41366 -0.38965 -0.38760 -0.37332 Alpha occ. eigenvalues -- -0.37056 -0.36798 -0.36104 -0.35507 -0.34740 Alpha occ. eigenvalues -- -0.33795 -0.32420 -0.31289 Alpha virt. eigenvalues -- -0.00577 0.02715 0.04088 0.04650 0.06155 Alpha virt. eigenvalues -- 0.07252 0.08402 0.10228 0.10923 0.13425 Alpha virt. eigenvalues -- 0.14613 0.15595 0.16832 0.17386 0.17661 Alpha virt. eigenvalues -- 0.18671 0.19600 0.20223 0.20521 0.21132 Alpha virt. eigenvalues -- 0.22019 0.22272 0.22805 0.23158 0.23955 Alpha virt. eigenvalues -- 0.24177 0.24433 0.24933 0.25271 0.25491 Alpha virt. eigenvalues -- 0.25665 0.26442 0.26803 0.27593 0.28487 Alpha virt. eigenvalues -- 0.29536 0.29982 0.30250 0.30978 0.31775 Alpha virt. eigenvalues -- 0.32520 0.33031 0.33617 0.34102 0.35402 Alpha virt. eigenvalues -- 0.35864 0.36959 0.37460 0.38379 0.39330 Alpha virt. eigenvalues -- 0.39809 0.40515 0.41243 0.42089 0.43515 Alpha virt. eigenvalues -- 0.43970 0.45781 0.46249 0.47419 0.47925 Alpha virt. eigenvalues -- 0.50786 0.51207 0.51710 0.54272 0.54953 Alpha virt. eigenvalues -- 0.56289 0.56831 0.57330 0.57975 0.58708 Alpha virt. eigenvalues -- 0.59355 0.60191 0.60541 0.60725 0.61486 Alpha virt. eigenvalues -- 0.61543 0.62339 0.62543 0.63321 0.63792 Alpha virt. eigenvalues -- 0.64133 0.64743 0.65252 0.65490 0.65834 Alpha virt. eigenvalues -- 0.65952 0.66430 0.66689 0.67359 0.67622 Alpha virt. eigenvalues -- 0.67712 0.68253 0.68724 0.69523 0.70017 Alpha virt. eigenvalues -- 0.71209 0.71321 0.72691 0.72984 0.73396 Alpha virt. eigenvalues -- 0.74066 0.74206 0.74739 0.75833 0.76357 Alpha virt. eigenvalues -- 0.77582 0.78230 0.78555 0.79564 0.80479 Alpha virt. eigenvalues -- 0.80785 0.81240 0.81922 0.82744 0.84279 Alpha virt. eigenvalues -- 0.84541 0.85290 0.86017 0.86178 0.86614 Alpha virt. eigenvalues -- 0.87023 0.87271 0.87957 0.88556 0.89417 Alpha virt. eigenvalues -- 0.89655 0.89899 0.90307 0.90785 0.91591 Alpha virt. eigenvalues -- 0.91766 0.92303 0.92594 0.92865 0.93781 Alpha virt. eigenvalues -- 0.94507 0.95057 0.95766 0.96053 0.96195 Alpha virt. eigenvalues -- 0.96681 0.97221 0.97846 0.98696 0.99563 Alpha virt. eigenvalues -- 1.00034 1.00076 1.01368 1.01866 1.02057 Alpha virt. eigenvalues -- 1.03348 1.03855 1.04149 1.05584 1.06540 Alpha virt. eigenvalues -- 1.07472 1.08387 1.09226 1.09623 1.09861 Alpha virt. eigenvalues -- 1.11767 1.13254 1.14501 1.15891 1.17594 Alpha virt. eigenvalues -- 1.18216 1.18447 1.19025 1.19713 1.21039 Alpha virt. eigenvalues -- 1.21354 1.23109 1.24175 1.25230 1.25692 Alpha virt. eigenvalues -- 1.26485 1.27583 1.28207 1.28554 1.29864 Alpha virt. eigenvalues -- 1.30561 1.31332 1.32461 1.34270 1.34776 Alpha virt. eigenvalues -- 1.35854 1.36897 1.37448 1.38532 1.39085 Alpha virt. eigenvalues -- 1.41046 1.41358 1.42357 1.43358 1.43950 Alpha virt. eigenvalues -- 1.44249 1.44828 1.45389 1.45613 1.45712 Alpha virt. eigenvalues -- 1.46230 1.47150 1.48387 1.48876 1.50570 Alpha virt. eigenvalues -- 1.51226 1.51337 1.52151 1.53486 1.54670 Alpha virt. eigenvalues -- 1.54993 1.56421 1.57388 1.58290 1.58722 Alpha virt. eigenvalues -- 1.59282 1.60353 1.60453 1.61996 1.62671 Alpha virt. eigenvalues -- 1.63680 1.64818 1.67720 1.68148 1.70508 Alpha virt. eigenvalues -- 1.71392 1.74002 1.75270 1.76019 1.77330 Alpha virt. eigenvalues -- 1.77984 1.81631 1.83213 1.83517 1.83992 Alpha virt. eigenvalues -- 1.84703 1.85367 1.86079 1.87092 1.87978 Alpha virt. eigenvalues -- 1.88040 1.88574 1.89890 1.90358 1.91055 Alpha virt. eigenvalues -- 1.91420 1.92406 1.93177 1.94123 1.94853 Alpha virt. eigenvalues -- 1.95059 1.96355 1.96990 1.97932 1.98810 Alpha virt. eigenvalues -- 1.99659 2.00145 2.01065 2.01617 2.01756 Alpha virt. eigenvalues -- 2.02382 2.02425 2.03284 2.03831 2.04369 Alpha virt. eigenvalues -- 2.04771 2.05172 2.05667 2.06254 2.06925 Alpha virt. eigenvalues -- 2.08471 2.09368 2.10025 2.11436 2.12994 Alpha virt. eigenvalues -- 2.13462 2.14370 2.14799 2.15407 2.16158 Alpha virt. eigenvalues -- 2.17381 2.18049 2.18305 2.19246 2.19260 Alpha virt. eigenvalues -- 2.20084 2.21629 2.22848 2.23454 2.24590 Alpha virt. eigenvalues -- 2.25042 2.26364 2.28899 2.30597 2.30777 Alpha virt. eigenvalues -- 2.31155 2.32108 2.33302 2.34659 2.35011 Alpha virt. eigenvalues -- 2.35653 2.36424 2.36757 2.37532 2.38483 Alpha virt. eigenvalues -- 2.38854 2.40365 2.40622 2.41013 2.41567 Alpha virt. eigenvalues -- 2.43308 2.43514 2.44145 2.44827 2.45290 Alpha virt. eigenvalues -- 2.47381 2.47728 2.48384 2.48837 2.49512 Alpha virt. eigenvalues -- 2.49773 2.51533 2.52561 2.52691 2.53856 Alpha virt. eigenvalues -- 2.55552 2.56656 2.57133 2.57646 2.58210 Alpha virt. eigenvalues -- 2.58965 2.59818 2.60506 2.61022 2.62071 Alpha virt. eigenvalues -- 2.63998 2.64901 2.65780 2.65991 2.66815 Alpha virt. eigenvalues -- 2.67296 2.67980 2.70228 2.71019 2.71757 Alpha virt. eigenvalues -- 2.72261 2.72674 2.73520 2.73840 2.74011 Alpha virt. eigenvalues -- 2.75036 2.77251 2.77451 2.78565 2.78691 Alpha virt. eigenvalues -- 2.80220 2.81413 2.82992 2.83841 2.83960 Alpha virt. eigenvalues -- 2.85811 2.85913 2.88266 2.89727 2.90863 Alpha virt. eigenvalues -- 2.91946 2.92014 2.93241 2.94304 2.96365 Alpha virt. eigenvalues -- 2.97808 2.99523 3.00003 3.01427 3.03091 Alpha virt. eigenvalues -- 3.04702 3.05534 3.10629 3.12129 3.13596 Alpha virt. eigenvalues -- 3.14485 3.15285 3.16966 3.17723 3.21491 Alpha virt. eigenvalues -- 3.22809 3.25542 3.26682 3.27449 3.30010 Alpha virt. eigenvalues -- 3.31516 3.33353 3.34930 3.37781 3.41735 Alpha virt. eigenvalues -- 3.44352 3.45083 3.46765 3.47837 3.53951 Alpha virt. eigenvalues -- 3.55208 3.56641 3.57476 3.58078 3.59776 Alpha virt. eigenvalues -- 3.60840 3.66027 3.67306 3.86583 3.87872 Alpha virt. eigenvalues -- 3.92301 4.03241 4.12783 4.14488 4.14900 Alpha virt. eigenvalues -- 4.18218 4.19955 4.21280 4.23554 4.24106 Alpha virt. eigenvalues -- 4.27273 4.30866 4.34027 4.35155 4.39150 Alpha virt. eigenvalues -- 4.42917 4.46860 4.48897 4.50802 4.52401 Alpha virt. eigenvalues -- 4.54360 4.56138 4.61226 4.72112 4.72874 Alpha virt. eigenvalues -- 4.76874 4.83824 4.94985 4.99452 5.40529 Alpha virt. eigenvalues -- 5.84276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.308270 -0.000070 0.000000 -0.000348 -0.000012 -0.000003 2 F -0.000070 9.106319 0.000000 0.000018 -0.000048 -0.000001 3 F 0.000000 0.000000 9.088288 0.000000 0.000000 0.000000 4 O -0.000348 0.000018 0.000000 8.220429 -0.002447 0.002731 5 N -0.000012 -0.000048 0.000000 -0.002447 6.718722 0.291053 6 N -0.000003 -0.000001 0.000000 0.002731 0.291053 6.765360 7 N 0.000000 0.000000 0.000000 -0.000071 -0.077903 -0.066858 8 N -0.082480 0.000000 0.000000 -0.014901 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 0.000339 -0.119951 0.482039 11 C 0.000000 0.000033 -0.000001 0.000872 0.378611 -0.105421 12 C 0.001371 -0.006349 0.000000 -0.057581 0.248654 -0.051366 13 C 0.001212 0.002515 -0.000031 0.235592 -0.054336 -0.002416 14 C -0.054662 -0.007805 0.000000 -0.047983 0.003887 -0.000002 15 C 0.000424 -0.000111 0.000000 -0.005171 -0.000090 0.000000 16 C 0.320567 0.000284 0.000000 -0.009482 0.000054 -0.000045 17 C 0.311130 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078745 0.000000 0.000000 0.000461 0.000000 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003317 0.000000 0.000000 0.000079 0.000000 -0.000003 21 C 0.000201 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 0.000061 0.000000 0.000000 -0.000101 0.000000 0.000003 26 C -0.000192 -0.061252 0.003468 -0.052447 -0.003824 0.000053 27 C 0.000003 0.002711 -0.036998 -0.007045 0.000696 0.000028 28 C 0.000000 -0.000073 0.287297 0.000820 -0.000017 0.000001 29 C 0.000000 0.002869 -0.042372 -0.000006 0.000017 0.000000 30 C -0.000001 -0.042663 0.003212 -0.000058 0.000003 0.000001 31 C -0.000025 0.279959 0.000111 0.002840 -0.001093 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005084 -0.047210 33 H 0.000000 -0.000122 -0.000001 0.000032 -0.044706 0.002807 34 H 0.000814 0.000001 0.000000 0.291180 -0.000692 0.002782 35 H -0.001934 0.016344 0.000000 0.003312 0.000002 -0.000002 36 H -0.027648 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000037 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 0.000039 0.000000 0.000000 0.000101 0.000000 -0.000004 41 H 0.000000 -0.000013 -0.000849 0.014901 -0.000052 0.000011 42 H 0.000000 -0.000017 -0.000982 0.000000 0.000000 0.000000 43 H 0.000000 -0.000076 -0.000016 0.000000 0.000000 0.000000 44 H 0.000131 0.013771 0.000000 0.003188 -0.033035 0.002743 45 H -0.000895 0.000122 0.000000 -0.002242 -0.032924 0.005604 46 H 0.000130 -0.000005 0.000000 0.011639 -0.000002 0.000000 47 H 0.002457 -0.000002 0.000000 0.000173 0.000001 0.000000 48 H -0.000219 0.000057 0.000000 0.000029 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.082480 0.000000 0.000000 0.000000 0.001371 2 F 0.000000 0.000000 0.000000 0.000000 0.000033 -0.006349 3 F 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 4 O -0.000071 -0.014901 0.000000 0.000339 0.000872 -0.057581 5 N -0.077903 0.000005 0.000000 -0.119951 0.378611 0.248654 6 N -0.066858 -0.000042 0.000000 0.482039 -0.105421 -0.051366 7 N 6.720032 0.000000 0.000000 0.460513 0.520893 0.005630 8 N 0.000000 6.920734 0.000000 0.000000 -0.000003 -0.005880 9 N 0.000000 0.000000 6.673491 0.000000 0.000000 0.000000 10 C 0.460513 0.000000 0.000000 4.694767 -0.123540 0.008304 11 C 0.520893 -0.000003 0.000000 -0.123540 4.697298 -0.036375 12 C 0.005630 -0.005880 0.000000 0.008304 -0.036375 5.041866 13 C 0.000056 -0.002268 0.000000 0.000252 -0.004427 0.340124 14 C 0.000000 -0.060295 0.000000 0.000005 0.000137 -0.068689 15 C 0.000000 -0.004213 0.000000 0.000000 0.000000 0.004808 16 C 0.000000 0.424996 0.000000 0.000001 -0.000009 -0.007153 17 C 0.000000 -0.103184 0.000000 0.000000 0.000000 -0.000087 18 C 0.000000 0.433320 0.000000 0.000000 0.000000 -0.000010 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.537706 -0.020172 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.020172 0.521896 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.538039 -0.025793 -0.024260 47 H 0.000000 -0.000001 -0.000002 -0.025793 0.559065 -0.025882 48 H -0.000001 -0.000005 -0.000002 -0.024260 -0.025882 0.548583 Mulliken charges: 1 1 S 0.297129 2 F -0.306396 3 F -0.301127 4 O -0.588817 5 N -0.275652 6 N -0.281828 7 N -0.493997 8 N -0.510625 9 N -0.485039 10 C 0.186174 11 C 0.266590 12 C -0.102665 13 C 0.269530 14 C -0.155508 15 C -0.353762 16 C 0.071450 17 C -0.386591 18 C 0.263587 19 C 0.258018 20 C 0.075626 21 C -0.153090 22 C -0.117396 23 C 0.055191 24 C -0.114194 25 C -0.140883 26 C -0.039403 27 C -0.184740 28 C 0.367268 29 C -0.185579 30 C -0.179813 31 C 0.320041 32 H 0.154744 33 H 0.168774 34 H 0.349838 35 H 0.149289 36 H 0.191401 37 H 0.143452 38 H 0.166670 39 H 0.168373 40 H 0.160022 41 H 0.182796 42 H 0.164459 43 H 0.164810 44 H 0.162882 45 H 0.169705 46 H 0.151079 47 H 0.136158 48 H 0.142047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.297129 2 F -0.306396 3 F -0.301127 4 O -0.238978 5 N -0.275652 6 N -0.281828 7 N -0.493997 8 N -0.510625 9 N -0.485039 10 C 0.340918 11 C 0.435364 12 C 0.229923 13 C 0.269530 14 C -0.006219 15 C 0.075522 16 C 0.071450 17 C -0.195190 18 C 0.263587 19 C 0.258018 20 C 0.075626 21 C -0.009638 22 C 0.049274 23 C 0.055191 24 C 0.054178 25 C 0.019139 26 C -0.039403 27 C -0.001944 28 C 0.367268 29 C -0.021119 30 C -0.015003 31 C 0.320041 Electronic spatial extent (au): = 99837.9335 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2607 Y= 0.4387 Z= -2.7160 Tot= 9.6608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.4190 YY= -193.8104 ZZ= -222.9617 XY= -76.2041 XZ= -71.2651 YZ= -7.3682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3113 YY= 10.9200 ZZ= -18.2313 XY= -76.2041 XZ= -71.2651 YZ= -7.3682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.1255 YYY= -5002.9768 ZZZ= -3743.8209 XYY= -807.1106 XXY= -1652.7967 XXZ= -1179.5364 XZZ= -824.5032 YZZ= -1538.9222 YYZ= -1191.8027 XYZ= -440.2521 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4061.4842 YYYY= -91347.6699 ZZZZ= -56540.9501 XXXY= -2023.8056 XXXZ= -2595.0995 YYYX= -9659.0688 YYYZ= -26661.1108 ZZZX= -10602.8043 ZZZY= -23477.2924 XXYY= -15861.5053 XXZZ= -10497.2032 YYZZ= -21475.4874 XXYZ= -8290.6705 YYXZ= -3973.9709 ZZXY= -4433.2497 N-N= 3.126861150996D+03 E-N=-1.045433619920D+04 KE= 1.781681024070D+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 0.000387971 -0.000230508 0.000214475 2 9 0.000492051 -0.000142042 -0.000222920 3 9 0.001321287 -0.000356868 -0.000705481 4 8 0.001425765 0.000119383 0.000354800 5 7 0.000584632 0.000921634 -0.001027765 6 7 0.000336295 0.000671168 -0.000608509 7 7 0.001213504 0.000038859 0.000561245 8 7 0.000836336 0.000104424 -0.000309979 9 7 0.000375329 -0.000188318 0.000315105 10 6 0.001353920 0.000055539 0.000829109 11 6 -0.002482037 -0.001248697 -0.000036973 12 6 -0.001299357 -0.000440728 -0.000062257 13 6 -0.000944756 0.000244864 -0.000403753 14 6 -0.000027054 0.000209828 0.000046732 15 6 0.000095792 0.000086980 -0.000070525 16 6 -0.000699493 0.000194508 0.000102846 17 6 -0.000041731 -0.000061642 0.000043418 18 6 -0.000280196 0.000153284 -0.000076351 19 6 -0.000563443 0.000305173 -0.000532305 20 6 -0.000075365 -0.000031326 -0.000064267 21 6 -0.000406751 0.000294324 0.000377229 22 6 -0.000012639 -0.000048989 0.000751459 23 6 -0.000254442 0.000138062 -0.000208452 24 6 0.000806929 -0.000327806 -0.000284798 25 6 0.000160564 -0.000016282 -0.000217880 26 6 -0.000096122 0.000111858 0.000217729 27 6 0.000283045 0.000078831 -0.000154631 28 6 -0.001615977 0.000393460 0.000959174 29 6 0.000236023 -0.000037692 -0.000203024 30 6 -0.000118796 0.000029727 0.000015325 31 6 -0.000303734 0.000099650 0.000109602 32 1 0.000162656 0.000009146 0.000093809 33 1 -0.000095701 -0.000018756 0.000191203 34 1 -0.000681072 -0.000721281 0.000283343 35 1 0.000162869 -0.000171050 0.000083435 36 1 -0.000167364 0.000096697 0.000015927 37 1 0.000115099 -0.000177505 0.000088288 38 1 -0.000239973 0.000102088 -0.000073486 39 1 -0.000084265 0.000024634 -0.000212072 40 1 0.000183323 -0.000139554 0.000051654 41 1 -0.000008060 -0.000098717 -0.000219686 42 1 -0.000171572 0.000069464 -0.000018603 43 1 0.000114425 -0.000000038 -0.000106219 44 1 0.000270990 -0.000125115 0.000256835 45 1 -0.000224155 0.000079486 -0.000155520 46 1 -0.000023152 -0.000186914 0.000025495 47 1 0.000096044 0.000157555 0.000018954 48 1 -0.000097643 -0.000020798 -0.000031734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002482037 RMS 0.000484778 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 0.002104304 RMS 0.000310588 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=-1.59610832D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02774875 RMS(Int)= 0.00018256 Iteration 2 RMS(Cart)= 0.00032018 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28198 -0.00019 0.00000 -0.00061 -0.00061 3.28138 R2 3.24919 -0.00028 0.00000 -0.00088 -0.00088 3.24831 R3 2.56398 -0.00055 0.00000 -0.00103 -0.00103 2.56295 R4 2.53176 0.00153 0.00000 0.00268 0.00268 2.53444 R5 2.64582 0.00105 0.00000 0.00231 0.00231 2.64813 R6 1.83465 0.00061 0.00000 0.00115 0.00115 1.83580 R7 2.55406 0.00083 0.00000 0.00136 0.00136 2.55542 R8 2.54686 -0.00136 0.00000 -0.00256 -0.00256 2.54430 R9 2.72712 0.00114 0.00000 0.00291 0.00291 2.73003 R10 2.49337 0.00015 0.00000 0.00027 0.00027 2.49364 R11 2.56884 0.00009 0.00000 0.00033 0.00033 2.56917 R12 2.48905 0.00210 0.00000 0.00342 0.00342 2.49247 R13 2.45895 0.00028 0.00000 0.00044 0.00044 2.45938 R14 2.60627 0.00025 0.00000 0.00054 0.00054 2.60681 R15 2.19046 0.00052 0.00000 0.00041 0.00041 2.19086 R16 2.04147 0.00019 0.00000 0.00052 0.00052 2.04199 R17 2.04243 -0.00009 0.00000 -0.00026 -0.00026 2.04217 R18 2.93646 -0.00002 0.00000 -0.00008 -0.00008 2.93639 R19 2.06243 -0.00034 0.00000 -0.00099 -0.00099 2.06144 R20 2.06140 -0.00015 0.00000 -0.00042 -0.00042 2.06098 R21 2.95663 -0.00035 0.00000 -0.00133 -0.00133 2.95530 R22 2.88398 0.00037 0.00000 0.00123 0.00123 2.88521 R23 2.90128 0.00001 0.00000 0.00002 0.00002 2.90131 R24 2.84594 -0.00008 0.00000 -0.00024 -0.00024 2.84570 R25 2.06534 -0.00024 0.00000 -0.00071 -0.00071 2.06463 R26 2.06286 0.00009 0.00000 0.00025 0.00025 2.06311 R27 2.06510 -0.00016 0.00000 -0.00047 -0.00047 2.06463 R28 2.06424 0.00002 0.00000 0.00007 0.00007 2.06431 R29 2.58114 0.00008 0.00000 0.00015 0.00015 2.58129 R30 2.04012 0.00008 0.00000 0.00022 0.00022 2.04034 R31 2.78666 0.00002 0.00000 0.00007 0.00007 2.78673 R32 2.71440 -0.00031 0.00000 -0.00077 -0.00077 2.71363 R33 2.64389 0.00050 0.00000 0.00111 0.00111 2.64500 R34 2.64309 0.00056 0.00000 0.00123 0.00123 2.64432 R35 2.61818 -0.00004 0.00000 -0.00009 -0.00009 2.61809 R36 2.05020 -0.00013 0.00000 -0.00038 -0.00038 2.04982 R37 2.64339 0.00044 0.00000 0.00097 0.00097 2.64435 R38 2.04863 -0.00003 0.00000 -0.00010 -0.00010 2.04853 R39 2.64239 0.00036 0.00000 0.00078 0.00078 2.64317 R40 2.61935 -0.00009 0.00000 -0.00019 -0.00019 2.61916 R41 2.04866 0.00000 0.00000 -0.00001 -0.00001 2.04865 R42 2.04781 -0.00002 0.00000 -0.00007 -0.00007 2.04774 R43 2.63299 0.00029 0.00000 0.00064 0.00064 2.63364 R44 2.63539 0.00007 0.00000 0.00017 0.00017 2.63556 R45 2.61883 -0.00007 0.00000 -0.00014 -0.00014 2.61869 R46 2.04404 -0.00004 0.00000 -0.00011 -0.00011 2.04393 R47 2.61830 -0.00006 0.00000 -0.00013 -0.00013 2.61817 R48 2.62728 -0.00008 0.00000 -0.00018 -0.00019 2.62709 R49 2.04695 0.00002 0.00000 0.00006 0.00006 2.04701 R50 2.61533 0.00014 0.00000 0.00029 0.00029 2.61562 R51 2.04763 -0.00004 0.00000 -0.00013 -0.00013 2.04750 A1 1.56145 0.00016 0.00000 0.00044 0.00044 1.56189 A2 1.87134 -0.00056 0.00000 -0.00352 -0.00352 1.86782 A3 1.91273 -0.00025 0.00000 -0.00135 -0.00135 1.91138 A4 2.10222 0.00080 0.00000 0.00343 0.00343 2.10564 A5 2.26537 -0.00055 0.00000 -0.00198 -0.00198 2.26339 A6 1.78472 0.00107 0.00000 0.00404 0.00404 1.78876 A7 1.78436 0.00046 0.00000 0.00268 0.00268 1.78704 A8 1.95936 -0.00037 0.00000 -0.00129 -0.00129 1.95806 A9 2.01332 -0.00113 0.00000 -0.00466 -0.00466 2.00866 A10 2.12115 0.00056 0.00000 0.00232 0.00232 2.12347 A11 2.14869 0.00057 0.00000 0.00234 0.00234 2.15103 A12 1.92959 -0.00016 0.00000 -0.00069 -0.00069 1.92890 A13 2.14378 -0.00006 0.00000 -0.00053 -0.00053 2.14325 A14 2.20981 0.00022 0.00000 0.00122 0.00122 2.21103 A15 1.95475 -0.00034 0.00000 -0.00134 -0.00134 1.95342 A16 1.91005 -0.00010 0.00000 -0.00190 -0.00190 1.90814 A17 1.85274 0.00033 0.00000 0.00323 0.00323 1.85597 A18 1.92627 0.00028 0.00000 0.00120 0.00120 1.92748 A19 1.91850 -0.00001 0.00000 0.00037 0.00037 1.91886 A20 1.89951 -0.00016 0.00000 -0.00154 -0.00154 1.89796 A21 1.91925 0.00000 0.00000 -0.00155 -0.00156 1.91769 A22 1.92851 -0.00027 0.00000 -0.00319 -0.00320 1.92531 A23 1.86480 0.00022 0.00000 0.00330 0.00330 1.86810 A24 1.91815 -0.00010 0.00000 -0.00190 -0.00191 1.91624 A25 1.90535 -0.00008 0.00000 0.00074 0.00074 1.90609 A26 1.92703 0.00025 0.00000 0.00278 0.00278 1.92981 A27 1.94076 0.00020 0.00000 0.00049 0.00049 1.94125 A28 1.92785 -0.00058 0.00000 -0.00449 -0.00449 1.92337 A29 1.88491 0.00018 0.00000 0.00223 0.00223 1.88714 A30 1.91599 0.00025 0.00000 0.00051 0.00051 1.91650 A31 1.90447 -0.00018 0.00000 0.00022 0.00021 1.90468 A32 1.88872 0.00012 0.00000 0.00114 0.00114 1.88985 A33 1.91817 0.00020 0.00000 0.00158 0.00158 1.91975 A34 1.92969 -0.00020 0.00000 -0.00175 -0.00175 1.92793 A35 1.92758 0.00005 0.00000 0.00052 0.00052 1.92809 A36 1.90096 -0.00004 0.00000 -0.00063 -0.00063 1.90033 A37 1.89416 -0.00001 0.00000 0.00096 0.00096 1.89513 A38 1.89258 0.00000 0.00000 -0.00067 -0.00067 1.89191 A39 1.98432 0.00011 0.00000 0.00050 0.00050 1.98482 A40 2.13796 0.00048 0.00000 0.00190 0.00190 2.13986 A41 2.16085 -0.00059 0.00000 -0.00236 -0.00236 2.15849 A42 1.92640 -0.00011 0.00000 -0.00058 -0.00058 1.92582 A43 2.11384 -0.00011 0.00000 -0.00075 -0.00075 2.11309 A44 2.24262 0.00023 0.00000 0.00139 0.00139 2.24401 A45 1.99315 0.00022 0.00000 0.00094 0.00094 1.99409 A46 2.08162 -0.00010 0.00000 -0.00044 -0.00044 2.08118 A47 2.20833 -0.00011 0.00000 -0.00048 -0.00048 2.20785 A48 2.11509 -0.00016 0.00000 -0.00068 -0.00068 2.11441 A49 2.09031 -0.00008 0.00000 -0.00035 -0.00035 2.08996 A50 2.07778 0.00024 0.00000 0.00103 0.00103 2.07881 A51 2.10724 -0.00015 0.00000 -0.00059 -0.00059 2.10665 A52 2.09721 0.00024 0.00000 0.00134 0.00134 2.09854 A53 2.07852 -0.00009 0.00000 -0.00071 -0.00071 2.07781 A54 2.09037 -0.00027 0.00000 -0.00114 -0.00114 2.08923 A55 2.10238 -0.00014 0.00000 -0.00114 -0.00114 2.10124 A56 2.09038 0.00041 0.00000 0.00229 0.00229 2.09267 A57 2.09327 -0.00023 0.00000 -0.00095 -0.00095 2.09232 A58 2.09652 -0.00035 0.00000 -0.00144 -0.00144 2.09508 A59 2.09339 0.00058 0.00000 0.00239 0.00239 2.09578 A60 2.09188 -0.00040 0.00000 -0.00174 -0.00174 2.09014 A61 2.09026 0.00043 0.00000 0.00232 0.00232 2.09258 A62 2.10104 -0.00003 0.00000 -0.00058 -0.00058 2.10047 A63 2.10563 0.00000 0.00000 0.00006 0.00006 2.10569 A64 2.08163 0.00024 0.00000 0.00145 0.00145 2.08308 A65 2.09592 -0.00024 0.00000 -0.00151 -0.00151 2.09440 A66 2.09692 0.00034 0.00000 0.00134 0.00134 2.09826 A67 2.14021 -0.00004 0.00000 -0.00017 -0.00017 2.14004 A68 2.04539 -0.00030 0.00000 -0.00110 -0.00110 2.04429 A69 2.09382 0.00001 0.00000 0.00006 0.00006 2.09389 A70 2.08578 0.00018 0.00000 0.00111 0.00110 2.08689 A71 2.10350 -0.00018 0.00000 -0.00113 -0.00113 2.10236 A72 2.07273 -0.00026 0.00000 -0.00103 -0.00103 2.07169 A73 2.07572 0.00002 0.00000 0.00010 0.00010 2.07582 A74 2.13474 0.00024 0.00000 0.00093 0.00093 2.13567 A75 2.06482 -0.00017 0.00000 -0.00081 -0.00081 2.06401 A76 2.09709 0.00027 0.00000 0.00157 0.00157 2.09867 A77 2.12127 -0.00010 0.00000 -0.00076 -0.00076 2.12051 A78 2.08097 0.00002 0.00000 0.00009 0.00009 2.08105 A79 2.12118 -0.00016 0.00000 -0.00100 -0.00100 2.12019 A80 2.08104 0.00014 0.00000 0.00091 0.00091 2.08194 A81 2.08582 -0.00018 0.00000 -0.00076 -0.00076 2.08506 A82 2.05068 -0.00001 0.00000 -0.00007 -0.00007 2.05061 A83 2.14663 0.00019 0.00000 0.00083 0.00083 2.14746 A84 3.13964 0.00003 0.00000 0.00183 0.00183 3.14147 A85 3.14479 -0.00005 0.00000 -0.00324 -0.00324 3.14155 D1 -0.00131 -0.00001 0.00000 -0.00127 -0.00127 -0.00258 D2 3.12954 0.00005 0.00000 0.00377 0.00378 3.13332 D3 0.00867 0.00001 0.00000 0.00078 0.00078 0.00945 D4 -3.10762 -0.00004 0.00000 -0.00139 -0.00139 -3.10901 D5 1.16519 0.00034 0.00000 0.02387 0.02387 1.18906 D6 -0.95532 0.00064 0.00000 0.02937 0.02937 -0.92596 D7 -3.05225 0.00037 0.00000 0.02581 0.02581 -3.02643 D8 0.00816 -0.00001 0.00000 -0.00071 -0.00071 0.00745 D9 3.07611 -0.00002 0.00000 0.00041 0.00041 3.07651 D10 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-0.00078 -0.00078 0.01278 D29 -3.14096 0.00001 0.00000 0.00046 0.00046 -3.14050 D30 0.90420 0.00040 0.00000 0.03648 0.03648 0.94068 D31 3.03089 0.00000 0.00000 0.03025 0.03025 3.06114 D32 -1.13638 0.00019 0.00000 0.03296 0.03296 -1.10343 D33 3.03694 0.00024 0.00000 0.03397 0.03397 3.07091 D34 -1.11955 -0.00017 0.00000 0.02774 0.02774 -1.09182 D35 0.99636 0.00002 0.00000 0.03045 0.03045 1.02681 D36 -1.15090 0.00021 0.00000 0.03306 0.03306 -1.11785 D37 0.97579 -0.00020 0.00000 0.02682 0.02682 1.00261 D38 3.09170 0.00000 0.00000 0.02953 0.02953 3.12123 D39 -1.02002 -0.00019 0.00000 -0.00739 -0.00739 -1.02741 D40 1.11179 -0.00013 0.00000 -0.00951 -0.00951 1.10228 D41 -3.10905 -0.00021 0.00000 -0.00936 -0.00936 -3.11841 D42 -3.14118 0.00005 0.00000 -0.00211 -0.00211 3.13989 D43 -1.00937 0.00011 0.00000 -0.00422 -0.00422 -1.01360 D44 1.05297 0.00003 0.00000 -0.00407 -0.00407 1.04890 D45 1.03914 0.00006 0.00000 -0.00357 -0.00357 1.03557 D46 -3.11223 0.00011 0.00000 -0.00569 -0.00569 -3.11792 D47 -1.04989 0.00004 0.00000 -0.00554 -0.00554 -1.05543 D48 -0.04286 0.00002 0.00000 0.01364 0.01365 -0.02921 D49 3.13875 0.00000 0.00000 0.01165 0.01166 -3.13278 D50 2.03195 0.00010 0.00000 0.01405 0.01406 2.04601 D51 -1.06963 0.00008 0.00000 0.01207 0.01207 -1.05756 D52 -2.14073 0.00008 0.00000 0.01392 0.01392 -2.12681 D53 1.04087 0.00006 0.00000 0.01193 0.01193 1.05280 D54 0.99882 -0.00014 0.00000 0.00194 0.00194 1.00076 D55 3.09793 -0.00020 0.00000 0.00106 0.00106 3.09898 D56 -1.09051 -0.00029 0.00000 -0.00058 -0.00058 -1.09109 D57 -1.13986 0.00028 0.00000 0.00694 0.00694 -1.13291 D58 0.95925 0.00023 0.00000 0.00606 0.00606 0.96531 D59 3.05400 0.00013 0.00000 0.00442 0.00442 3.05842 D60 3.07618 0.00009 0.00000 0.00513 0.00513 3.08131 D61 -1.10790 0.00004 0.00000 0.00424 0.00424 -1.10365 D62 0.98685 -0.00005 0.00000 0.00261 0.00261 0.98945 D63 2.36171 0.00004 0.00000 0.01224 0.01224 2.37395 D64 -0.79173 0.00011 0.00000 0.01782 0.01782 -0.77391 D65 -1.77517 0.00008 0.00000 0.01020 0.01020 -1.76497 D66 1.35458 0.00015 0.00000 0.01578 0.01578 1.37036 D67 0.30169 0.00007 0.00000 0.01143 0.01143 0.31313 D68 -2.85174 0.00015 0.00000 0.01701 0.01701 -2.83473 D69 -0.01425 -0.00001 0.00000 -0.00020 -0.00020 -0.01445 D70 3.14137 -0.00003 0.00000 -0.00154 -0.00154 3.13983 D71 3.09966 0.00004 0.00000 0.00214 0.00214 3.10180 D72 -0.02790 0.00002 0.00000 0.00079 0.00080 -0.02711 D73 2.82320 0.00001 0.00000 0.00106 0.00106 2.82426 D74 -0.31869 0.00002 0.00000 0.00180 0.00180 -0.31689 D75 -0.33306 0.00003 0.00000 0.00247 0.00247 -0.33059 D76 2.80823 0.00004 0.00000 0.00321 0.00321 2.81144 D77 3.12740 0.00002 0.00000 0.00112 0.00112 3.12852 D78 -0.03672 0.00006 0.00000 0.00289 0.00289 -0.03383 D79 -0.01389 0.00001 0.00000 0.00039 0.00039 -0.01350 D80 3.10517 0.00005 0.00000 0.00216 0.00216 3.10733 D81 -3.13093 -0.00003 0.00000 -0.00131 -0.00131 -3.13224 D82 0.00600 -0.00004 0.00000 -0.00172 -0.00172 0.00429 D83 0.01037 -0.00001 0.00000 -0.00059 -0.00059 0.00978 D84 -3.13589 -0.00002 0.00000 -0.00099 -0.00099 -3.13688 D85 0.00731 0.00000 0.00000 0.00021 0.00021 0.00752 D86 3.13822 0.00002 0.00000 0.00070 0.00070 3.13892 D87 -3.11199 -0.00004 0.00000 -0.00157 -0.00156 -3.11356 D88 0.01891 -0.00002 0.00000 -0.00108 -0.00108 0.01784 D89 3.14113 -0.00001 0.00000 -0.00058 -0.00058 3.14055 D90 0.00293 -0.00001 0.00000 -0.00062 -0.00062 0.00230 D91 0.01015 -0.00002 0.00000 -0.00104 -0.00104 0.00910 D92 -3.12806 -0.00002 0.00000 -0.00109 -0.00109 -3.12914 D93 3.13860 0.00001 0.00000 0.00038 0.00038 3.13898 D94 -0.00124 0.00002 0.00000 0.00105 0.00105 -0.00018 D95 -0.00639 0.00001 0.00000 0.00043 0.00043 -0.00597 D96 3.13696 0.00002 0.00000 0.00110 0.00110 3.13806 D97 -0.00033 0.00000 0.00000 0.00018 0.00018 -0.00015 D98 -3.13722 0.00001 0.00000 0.00058 0.00058 -3.13664 D99 3.13949 -0.00001 0.00000 -0.00049 -0.00049 3.13900 D100 0.00260 0.00000 0.00000 -0.00009 -0.00009 0.00251 D101 -3.10381 -0.00003 0.00000 -0.00173 -0.00173 -3.10554 D102 0.02415 0.00005 0.00000 0.00166 0.00166 0.02581 D103 -0.00010 0.00000 0.00000 0.00017 0.00017 0.00007 D104 3.12786 0.00007 0.00000 0.00356 0.00356 3.13142 D105 -0.02941 0.00005 0.00000 0.00236 0.00236 -0.02705 D106 3.10098 0.00004 0.00000 0.00175 0.00175 3.10273 D107 -3.13211 0.00001 0.00000 0.00037 0.00037 -3.13173 D108 -0.00172 0.00000 0.00000 -0.00023 -0.00023 -0.00195 D109 3.14152 -0.00001 0.00000 -0.00054 -0.00054 3.14098 D110 0.00192 0.00000 0.00000 -0.00004 -0.00004 0.00188 D111 0.01371 -0.00009 0.00000 -0.00399 -0.00399 0.00972 D112 -3.12590 -0.00008 0.00000 -0.00349 -0.00348 -3.12939 D113 -3.14151 0.00001 0.00000 0.00047 0.00047 -3.14104 D114 -0.00195 0.00002 0.00000 0.00086 0.00086 -0.00109 D115 -0.00191 0.00000 0.00000 -0.00003 -0.00003 -0.00194 D116 3.13765 0.00001 0.00000 0.00035 0.00035 3.13800 D117 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D118 3.14141 -0.00001 0.00000 -0.00025 -0.00025 3.14116 D119 -3.13942 -0.00001 0.00000 -0.00042 -0.00042 -3.13984 D120 0.00188 -0.00001 0.00000 -0.00065 -0.00065 0.00124 D121 3.13233 -0.00001 0.00000 -0.00043 -0.00043 3.13189 D122 0.00172 0.00000 0.00000 0.00017 0.00017 0.00189 D123 -0.00898 -0.00001 0.00000 -0.00021 -0.00021 -0.00920 D124 -3.13959 0.00001 0.00000 0.00039 0.00039 -3.13920 Item Value Threshold Converged? Maximum Force 0.002104 0.000002 NO RMS Force 0.000311 0.000001 NO Maximum Displacement 0.122468 0.000006 NO RMS Displacement 0.027763 0.000004 NO Predicted change in Energy=-8.093837D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.998051 7.900424 6.657283 2 9 0 -2.015967 10.827985 2.852842 3 9 0 2.384184 9.503731 -0.020077 4 8 0 1.062984 8.377244 4.440444 5 7 0 1.116441 11.138149 5.095552 6 7 0 2.126368 10.876066 5.955782 7 7 0 2.737566 12.476425 4.480554 8 7 0 -0.508171 7.356521 6.478681 9 7 0 3.792228 4.322662 11.997491 10 6 0 3.070358 11.703055 5.548035 11 6 0 1.503749 12.087717 4.223163 12 6 0 -0.109068 10.374711 5.144177 13 6 0 -0.072292 9.156474 4.180302 14 6 0 -1.369783 8.301603 4.357571 15 6 0 -1.368751 7.088148 3.416993 16 6 0 -1.497596 7.840398 5.785376 17 6 0 -2.211120 7.223874 8.027593 18 6 0 -0.889524 7.008321 7.757838 19 6 0 3.001813 4.780005 11.283218 20 6 0 0.113203 6.443573 8.679931 21 6 0 -0.103854 6.425255 10.062549 22 6 0 0.837710 5.878436 10.919211 23 6 0 2.022718 5.346555 10.398648 24 6 0 2.255318 5.370120 9.019618 25 6 0 1.304926 5.915552 8.170941 26 6 0 0.048337 9.656663 2.742826 27 6 0 1.169857 9.335837 1.980230 28 6 0 1.294100 9.827967 0.690781 29 6 0 0.335033 10.643770 0.112687 30 6 0 -0.788894 10.971526 0.862361 31 6 0 -0.911042 10.476623 2.149200 32 1 0 4.030599 11.755096 6.040854 33 1 0 0.861470 12.456851 3.436353 34 1 0 0.936375 7.973384 5.314864 35 1 0 -2.228733 8.935047 4.123850 36 1 0 -2.757761 7.005588 8.932739 37 1 0 -1.006764 6.858266 10.479527 38 1 0 0.665546 5.869126 11.989447 39 1 0 3.175863 4.960202 8.619824 40 1 0 1.479006 5.931699 7.101519 41 1 0 1.943108 8.710233 2.405163 42 1 0 0.468790 11.011994 -0.897218 43 1 0 -1.570748 11.605858 0.462012 44 1 0 -0.950099 11.026158 4.902769 45 1 0 -0.215988 10.031323 6.173792 46 1 0 -0.482253 6.476940 3.597184 47 1 0 -2.259140 6.476710 3.581384 48 1 0 -1.361413 7.413142 2.374096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.899885 0.000000 3 F 8.725032 5.419285 0.000000 4 O 4.651208 4.243414 4.786522 0.000000 5 N 5.463598 3.864962 5.517985 2.838066 0.000000 6 N 5.967094 5.175857 6.136829 3.109846 1.352270 7 N 7.653446 5.287994 5.405319 4.428218 2.190263 8 N 2.554844 5.241300 7.430349 2.768540 4.342018 9 N 9.350192 12.636415 13.162371 8.999853 10.062179 10 C 7.246794 5.822415 6.025922 4.039470 2.083663 11 C 6.612455 3.981596 5.045517 3.742872 1.346384 12 C 4.093630 3.015284 5.800382 2.420500 1.444671 13 C 4.034001 2.886862 4.878324 1.401330 2.485519 14 C 2.846204 3.010709 5.890771 2.435354 3.843425 15 C 3.716704 3.837126 5.633206 2.936419 5.039469 16 C 1.736430 4.218310 7.179010 2.941703 4.264294 17 C 1.718932 6.309180 9.543561 4.991759 5.915325 18 C 2.540266 6.318045 8.800012 4.085504 5.307272 19 C 8.193574 11.525078 12.266195 7.970115 9.070161 20 C 3.986655 7.596802 9.498003 4.755462 5.991102 21 C 4.706201 8.661413 10.831744 6.064637 6.954965 22 C 6.079928 9.884727 11.627655 6.947604 7.852214 23 C 6.762261 10.163476 11.223306 6.753248 7.904854 24 C 6.291339 9.276923 9.940796 5.606539 7.068627 25 C 4.974584 7.965080 9.007364 4.476055 6.063749 26 C 5.261923 2.376016 3.621216 2.355489 2.978417 27 C 6.427029 3.624560 2.346062 2.642533 3.599502 28 C 7.598495 4.078123 1.341169 4.027156 4.598929 29 C 7.840098 3.615189 2.348689 4.939286 5.067934 30 C 6.920489 2.342718 3.605766 4.791914 4.645210 31 C 5.596001 1.356255 4.063348 3.681572 3.637210 32 H 8.039925 6.898110 6.671898 4.772623 3.125146 33 H 6.784639 3.357579 4.794423 4.206186 2.134696 34 H 4.157778 4.788176 5.735827 0.971464 3.177461 35 H 2.842636 2.289966 6.226921 3.353622 4.121656 36 H 2.456862 7.219843 10.622299 6.054771 6.841893 37 H 4.434058 8.656991 11.346308 6.562139 7.198095 38 H 6.780862 10.735845 12.664626 7.964676 8.688596 39 H 7.114330 9.728518 9.793789 5.797210 7.404643 40 H 4.910933 7.364762 8.018472 3.638005 5.591286 41 H 6.568970 4.512158 2.589590 2.242291 3.717035 42 H 8.875322 4.502314 2.590940 5.982108 6.028986 43 H 7.358588 2.553306 4.504758 5.760939 5.376749 44 H 4.128274 2.318954 6.137561 3.359017 2.078532 45 H 3.537565 3.860480 6.738195 2.715924 2.040351 46 H 4.209483 4.673106 5.519284 2.590367 5.150514 47 H 3.469020 4.418541 6.610132 3.922566 5.951157 48 H 4.611043 3.509814 4.912446 3.328211 5.236579 6 7 8 9 10 6 N 0.000000 7 N 2.260755 0.000000 8 N 4.427349 6.382847 0.000000 9 N 9.067769 11.140041 7.625943 0.000000 10 C 1.319578 1.359547 5.706516 9.827857 0.000000 11 C 2.204024 1.318958 5.614214 11.223787 2.087466 12 C 2.430481 3.600129 3.324102 9.940590 3.469344 13 C 3.308086 4.359763 2.951672 9.970391 4.269897 14 C 4.626576 5.857865 2.476825 10.042246 5.718560 15 C 5.745400 6.857589 3.191638 10.387904 6.748658 16 C 4.730479 6.413416 1.301449 8.885217 5.986873 17 C 6.036945 8.041161 2.305810 7.759982 7.355629 18 C 5.225176 7.334613 1.379463 6.863398 6.527206 19 C 8.143091 10.275259 6.483980 1.159355 8.990308 20 C 5.578603 7.804957 2.462739 5.388849 6.798212 21 C 6.453614 8.709132 3.724894 4.831600 7.636205 22 C 7.160486 9.412715 4.869747 3.508888 8.231672 23 C 7.094032 9.293540 5.080503 2.595346 8.064186 24 C 6.302314 8.446019 4.247237 3.510981 7.267891 25 C 5.494396 7.662667 2.868354 4.833886 6.594814 26 C 4.015998 4.266463 4.422326 11.318883 4.603208 27 C 4.369466 4.309597 5.193220 11.504533 4.684533 28 C 5.432441 4.843584 6.546450 12.821494 5.501269 29 C 6.115931 5.311220 7.214075 13.898100 6.176333 30 C 5.869481 5.271808 6.685067 13.754461 6.114286 31 C 4.886254 4.769356 5.351798 12.529199 5.376593 32 H 2.099054 2.150997 6.335581 9.527823 1.080575 33 H 3.232085 2.147201 6.094673 12.167475 3.147474 34 H 3.201941 4.921153 1.954917 8.132722 4.303336 35 H 5.107879 6.110051 3.316218 10.932534 6.145773 36 H 6.906344 8.941511 3.347568 7.713180 8.215192 37 H 6.813479 9.031688 4.062465 5.635940 8.025865 38 H 7.975497 10.214360 5.827393 3.488231 9.017186 39 H 6.572367 8.591814 4.888655 3.492134 7.410336 40 H 5.116498 7.161485 2.523276 5.648941 6.185003 41 H 4.163090 4.372941 4.943162 10.709004 4.483895 42 H 7.051926 6.017669 8.289802 14.901877 6.984770 43 H 6.662040 5.955513 7.442193 14.658572 6.885995 44 H 3.255152 3.985024 4.018089 10.851802 4.127788 45 H 2.499550 4.191547 2.707931 9.086808 3.739830 46 H 5.632069 6.865959 3.012865 9.668364 6.613557 47 H 6.650171 7.859527 3.497754 10.587248 7.719193 48 H 6.081524 6.846578 4.192713 11.345520 6.936701 11 12 13 14 15 11 C 0.000000 12 C 2.526625 0.000000 13 C 3.328352 1.553869 0.000000 14 C 4.754988 2.550672 1.563877 0.000000 15 C 5.822100 3.920645 2.557619 1.535305 0.000000 16 C 5.430313 2.960048 2.517898 1.505880 2.488317 17 C 7.206310 4.760303 4.807408 3.916428 4.688885 18 C 6.634904 4.332773 4.252199 3.669475 4.367948 19 C 10.270892 8.869394 8.891289 8.914993 9.290148 20 C 7.324805 5.291957 5.257462 4.932983 5.505468 21 C 8.291338 6.307821 6.485475 6.137592 6.797264 22 C 9.156191 7.379966 7.548942 7.334841 7.912973 23 C 9.156922 7.578676 7.587647 7.532330 7.954792 24 C 8.288362 6.756870 6.570634 6.593150 6.890203 25 C 7.329400 5.571784 5.322171 5.233460 5.578848 26 C 3.196817 2.511345 1.526786 2.540601 3.009968 27 C 3.565820 3.567277 2.532868 3.629209 3.682516 28 C 4.198588 4.701121 3.807188 4.782405 4.693571 29 C 4.510753 5.058212 4.350110 5.139181 5.144295 30 C 4.218658 4.376334 3.849242 4.436487 4.684336 31 C 3.567655 3.102166 2.563527 3.133378 3.646719 32 H 3.130433 4.454923 5.200789 6.627532 7.603816 33 H 1.080672 2.862501 3.509681 4.805540 5.813539 34 H 4.294352 2.624587 1.924667 2.518432 3.114347 35 H 4.886779 2.758020 2.168514 1.092553 2.156445 36 H 8.134409 5.720119 5.867173 4.953616 5.688552 37 H 8.531818 6.452690 6.770173 6.300266 7.075540 38 H 9.984420 8.231528 8.504929 8.264687 8.894456 39 H 8.539793 7.224113 6.918712 7.070691 7.228493 40 H 6.795742 5.108182 4.619439 4.610998 4.798211 41 H 3.860772 3.805800 2.722515 3.867056 3.824051 42 H 5.333538 6.102336 5.432949 6.191880 6.114372 43 H 4.881697 5.057162 4.697928 5.112129 5.402075 44 H 2.758648 1.090868 2.188201 2.810085 4.229743 45 H 3.315299 1.090622 2.181746 2.760767 4.194172 46 H 5.984719 4.210115 2.772723 2.166862 1.091752 47 H 6.786355 4.718002 3.510290 2.173397 1.092554 48 H 5.786177 4.244126 2.821953 2.173386 1.092387 16 17 18 19 20 16 C 0.000000 17 C 2.432438 0.000000 18 C 2.225468 1.365960 0.000000 19 C 7.735435 6.614096 5.704051 0.000000 20 C 3.595030 2.537103 1.474672 4.229495 0.000000 21 C 4.715861 3.036348 2.503784 3.720491 1.399671 22 C 5.971533 4.412145 3.775481 2.454056 2.420468 23 C 6.316181 5.203039 4.268079 1.435991 2.793507 24 C 5.535969 4.936556 3.763751 2.455479 2.419988 25 C 4.153321 3.754309 2.486043 3.722252 1.399314 26 C 3.865985 6.241183 5.748360 10.268549 6.751102 27 C 4.881678 7.243065 6.560422 10.519375 7.373446 28 C 6.139942 8.537955 7.915928 11.857400 8.756435 29 C 6.587627 8.990235 8.553618 12.894814 9.544032 30 C 5.877270 8.210248 7.953913 12.700341 9.079127 31 C 4.529405 6.842959 6.594422 11.453915 7.743709 32 H 6.778721 7.964807 7.048937 8.785936 7.107953 33 H 5.691638 7.609490 7.171311 11.184289 8.013397 34 H 2.482595 4.222249 3.198965 7.077072 3.787032 35 H 2.119785 4.262350 4.325693 9.791810 5.696489 36 H 3.491535 1.079701 2.206968 6.606865 2.936359 37 H 4.820845 2.756107 2.728342 4.586259 2.159824 38 H 6.859708 5.080044 4.650003 2.672655 3.404111 39 H 6.178256 5.873206 4.633054 2.675151 3.403512 40 H 3.773000 4.018005 2.683246 4.596949 2.149144 41 H 4.901112 7.146929 6.290583 9.766647 6.918021 42 H 7.653938 10.059027 9.632467 13.914630 10.616907 43 H 6.520908 8.766405 8.650462 13.586724 9.849826 44 H 3.350793 5.080557 4.929311 9.764332 6.033047 45 H 2.567788 3.911380 3.478706 8.002301 4.388741 46 H 2.770943 4.814085 4.214176 8.607754 5.117617 47 H 2.701328 4.508806 4.427327 9.480225 5.623548 48 H 3.440629 5.720127 5.419524 10.263703 6.548138 21 22 23 24 25 21 C 0.000000 22 C 1.385433 0.000000 23 C 2.408083 1.399330 0.000000 24 C 2.786881 2.424138 1.398707 0.000000 25 C 2.413014 2.787948 2.408664 1.385999 0.000000 26 C 8.002718 9.041647 9.004822 7.914754 6.711137 27 C 8.684337 9.590064 9.354759 8.152185 7.074002 28 C 10.067907 10.973963 10.717118 9.495571 8.441558 29 C 10.816110 11.821254 11.692295 10.527692 9.393200 30 C 10.285004 11.389716 11.423057 10.352962 9.130296 31 C 8.926714 10.055573 10.147805 9.127149 7.872436 32 H 7.853338 8.278166 8.005707 7.265850 6.787255 33 H 9.012129 9.963396 10.018900 9.128933 8.087123 34 H 5.100910 5.983915 5.824537 4.716121 3.539446 35 H 6.788395 8.057473 8.386012 7.535513 6.163038 36 H 2.942189 4.259572 5.268231 5.273828 4.274802 37 H 1.084719 2.134355 3.386675 3.871316 3.400321 38 H 2.148068 1.084036 2.155374 3.405329 3.871944 39 H 3.870967 3.405480 2.154816 1.084100 2.148162 40 H 3.393632 3.871546 3.392503 2.144093 1.083618 41 H 8.249044 9.040464 8.672743 7.416525 6.439077 42 H 11.894645 12.888658 12.732183 11.548423 10.435725 43 H 11.007303 12.163759 12.281230 11.258589 10.003832 44 H 6.964751 8.117443 8.443946 7.695057 6.471814 45 H 5.304595 6.393414 6.693897 5.994405 4.820928 46 H 6.476635 7.464086 7.335705 6.174312 4.942511 47 H 6.830329 7.986996 8.129369 7.153968 5.837936 48 H 7.853005 8.956029 8.950786 7.836941 6.554048 26 27 28 29 30 26 C 0.000000 27 C 1.393660 0.000000 28 C 2.406690 1.385751 0.000000 29 C 2.823864 2.428032 1.385473 0.000000 30 C 2.442534 2.786003 2.382441 1.390197 0.000000 31 C 1.394681 2.379093 2.722203 2.393329 1.384126 32 H 5.580217 5.524973 6.310748 7.073572 7.117463 33 H 2.997202 3.457763 3.825750 3.822454 3.399312 34 H 3.199597 3.609789 4.994956 5.878369 5.638279 35 H 2.759168 4.038088 4.999362 5.057871 4.105813 36 H 7.295027 8.318271 9.607979 10.029709 9.205222 37 H 8.294625 9.116693 10.484877 11.117636 10.462135 38 H 10.011313 10.604568 11.988635 12.804839 12.327284 39 H 8.147225 8.200881 9.492412 10.618128 10.584590 40 H 5.909347 6.157218 7.504176 8.506237 8.334886 41 H 2.144738 1.081604 2.147009 3.402928 3.867495 42 H 3.906869 3.403043 2.145879 1.083230 2.163221 43 H 3.409239 3.868966 3.379436 2.163248 1.083491 44 H 2.745496 3.986557 4.920664 4.974201 4.043992 45 H 3.461469 4.471044 5.690793 6.116839 5.424344 46 H 3.334980 3.676588 4.778283 5.492918 5.270160 47 H 4.017429 4.743030 5.675564 6.010490 5.455098 48 H 2.675209 3.203001 3.964426 4.292885 3.908353 31 32 33 34 35 31 C 0.000000 32 H 6.418666 0.000000 33 H 2.952942 4.161642 0.000000 34 H 4.438534 4.939902 4.861676 0.000000 35 H 2.830549 7.127890 4.735516 3.515852 0.000000 36 H 7.840591 8.775115 8.545488 5.260445 5.208464 37 H 9.082732 8.309981 9.189165 5.629655 6.797121 38 H 10.979305 9.019644 10.797774 7.003664 8.924368 39 H 9.434123 7.317940 9.403432 5.001733 8.076066 40 H 7.134012 6.445742 7.509488 2.766778 5.624406 41 H 3.366277 5.181415 4.033663 3.165884 4.517597 42 H 3.386919 7.834254 4.584937 6.931216 6.066421 43 H 2.134710 7.907012 3.935299 6.559779 4.579872 44 H 2.808142 5.160808 2.734784 3.612207 2.571841 45 H 4.108374 4.585037 3.812831 2.510142 3.074935 46 H 4.275275 7.361813 6.131133 2.683705 3.061023 47 H 4.457334 8.571532 6.746950 3.931450 2.517661 48 H 3.104566 7.833994 5.613252 3.773833 2.475900 36 37 38 39 40 36 H 0.000000 37 H 2.340993 0.000000 38 H 4.728006 2.460666 0.000000 39 H 6.284060 4.955352 4.299093 0.000000 40 H 4.738861 4.295173 4.955550 2.475556 0.000000 41 H 8.222727 8.793570 10.077825 7.362365 5.476441 42 H 11.094593 12.200863 13.876381 11.598557 9.529414 43 H 9.712090 11.099924 13.068775 11.543178 9.250953 44 H 5.972712 6.962382 8.912144 8.224104 6.057109 45 H 4.819488 5.406752 7.205750 6.572975 4.532174 46 H 5.824565 6.912826 8.492171 6.396032 4.052677 47 H 5.400494 7.021282 8.922918 7.564716 5.163538 48 H 6.718013 8.132139 9.947238 8.100179 5.710620 41 42 43 44 45 41 H 0.000000 42 H 4.286892 0.000000 43 H 4.950522 2.521884 0.000000 44 H 4.469026 5.971039 4.521236 0.000000 45 H 4.539773 7.171459 6.077743 1.773165 0.000000 46 H 3.505836 6.455296 6.109003 4.755925 4.398118 47 H 4.902143 6.933130 6.042560 4.914990 4.850806 48 H 3.550108 5.196429 4.612890 4.429137 4.754425 46 47 48 46 H 0.000000 47 H 1.776957 0.000000 48 H 1.773511 1.772108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2332240 0.0731881 0.0655570 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3128.5503427453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3128.5078040366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.017620 -0.007675 0.010236 Rot= 1.000000 0.000329 0.000226 -0.000311 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= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3436 1078. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2257 852. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98529374 A.U. after 11 cycles NFock= 11 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 0.000349412 -0.000180864 -0.000210958 2 9 -0.000039984 -0.000262972 0.000026917 3 9 0.000370316 -0.000129334 -0.000211116 4 8 0.001111366 0.000924009 -0.001231641 5 7 0.001246055 0.000281672 0.000423694 6 7 -0.000181503 -0.000647389 0.000640610 7 7 0.000299863 0.000589795 -0.000340713 8 7 -0.000434431 -0.000519717 0.000519469 9 7 -0.000056374 -0.000071693 0.000042866 10 6 -0.001206418 -0.000012900 -0.000708724 11 6 0.000102187 -0.000075042 0.000334397 12 6 -0.000148345 -0.000038610 -0.000210557 13 6 -0.000116086 0.000131262 0.000159911 14 6 0.000266626 0.000000262 -0.000265145 15 6 -0.000126914 0.000005462 -0.000033225 16 6 -0.001023451 0.000517624 0.000084874 17 6 0.000222315 0.000009399 -0.000075766 18 6 0.000056843 -0.000110662 0.000330509 19 6 0.000186532 0.000104909 -0.000041198 20 6 0.000125788 -0.000064866 0.000008591 21 6 -0.000063527 0.000040087 -0.000160868 22 6 0.000196671 -0.000106173 0.000047284 23 6 -0.000242797 0.000027314 -0.000030047 24 6 0.000160041 -0.000103588 0.000136864 25 6 -0.000238194 0.000147910 0.000026193 26 6 -0.000080734 -0.000270137 0.000083113 27 6 -0.000073397 -0.000101167 0.000070178 28 6 -0.000570234 0.000215885 0.000404477 29 6 0.000224442 -0.000063449 -0.000133254 30 6 -0.000052500 -0.000016933 0.000076939 31 6 -0.000187674 -0.000168678 0.000064378 32 1 -0.000108140 -0.000033607 -0.000043858 33 1 0.000188842 0.000115787 0.000005716 34 1 -0.000292006 -0.000410470 0.000515558 35 1 -0.000079596 0.000134908 -0.000125313 36 1 -0.000012174 0.000031231 -0.000051586 37 1 0.000009713 -0.000021988 -0.000002722 38 1 0.000005219 -0.000000540 -0.000037696 39 1 -0.000045244 0.000019630 0.000016547 40 1 0.000048044 -0.000055207 0.000022873 41 1 0.000041329 -0.000025249 0.000034247 42 1 -0.000047800 0.000018017 0.000029305 43 1 0.000013359 0.000008342 -0.000021452 44 1 0.000174277 0.000180508 -0.000055356 45 1 0.000090201 0.000010874 -0.000129061 46 1 -0.000017203 0.000004753 -0.000014523 47 1 -0.000043362 -0.000052962 -0.000008701 48 1 -0.000001352 0.000024558 0.000037970 ------------------------------------------------------------------- Cartesian Forces: Max 0.001246055 RMS 0.000309506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001191454 RMS 0.000265960 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= -3.15D-05 DEPred=-8.09D-05 R= 3.89D-01 Trust test= 3.89D-01 RLast= 1.20D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00227 0.00260 0.00298 0.00491 0.00710 Eigenvalues --- 0.01055 0.01103 0.01266 0.01352 0.01488 Eigenvalues --- 0.01607 0.01622 0.01707 0.01711 0.01796 Eigenvalues --- 0.02024 0.02102 0.02108 0.02157 0.02163 Eigenvalues --- 0.02185 0.02192 0.02192 0.02206 0.02216 Eigenvalues --- 0.02220 0.02226 0.02234 0.02246 0.02251 Eigenvalues --- 0.02260 0.02263 0.02274 0.02278 0.02375 Eigenvalues --- 0.02459 0.02519 0.02553 0.04184 0.04398 Eigenvalues --- 0.04658 0.05145 0.05389 0.05581 0.05619 Eigenvalues --- 0.05803 0.06386 0.07291 0.09464 0.12664 Eigenvalues --- 0.15357 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16423 Eigenvalues --- 0.17276 0.17586 0.18426 0.21975 0.22091 Eigenvalues --- 0.22385 0.22879 0.23414 0.23529 0.23683 Eigenvalues --- 0.23848 0.24493 0.24579 0.24737 0.24968 Eigenvalues --- 0.24989 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26146 0.27287 0.28785 0.28943 Eigenvalues --- 0.30679 0.31230 0.32811 0.33515 0.34486 Eigenvalues --- 0.34541 0.34588 0.34628 0.34660 0.34847 Eigenvalues --- 0.35219 0.35403 0.35504 0.35509 0.35556 Eigenvalues --- 0.35569 0.35613 0.35803 0.35888 0.36019 Eigenvalues --- 0.36086 0.38477 0.40109 0.41970 0.42583 Eigenvalues --- 0.43156 0.43285 0.45051 0.45835 0.45962 Eigenvalues --- 0.46807 0.46821 0.46938 0.47136 0.47498 Eigenvalues --- 0.47925 0.48100 0.48264 0.49642 0.51878 Eigenvalues --- 0.52750 0.53620 0.54025 0.56348 0.59143 Eigenvalues --- 0.62129 0.64289 1.28292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.77448121D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61796 0.38204 Iteration 1 RMS(Cart)= 0.02623873 RMS(Int)= 0.00015301 Iteration 2 RMS(Cart)= 0.00026782 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28138 -0.00039 0.00023 -0.00127 -0.00104 3.28034 R2 3.24831 0.00010 0.00034 -0.00066 -0.00033 3.24798 R3 2.56295 -0.00002 0.00039 -0.00096 -0.00057 2.56238 R4 2.53444 0.00044 -0.00102 0.00291 0.00189 2.53633 R5 2.64813 0.00025 -0.00088 0.00243 0.00155 2.64968 R6 1.83580 0.00067 -0.00044 0.00183 0.00139 1.83719 R7 2.55542 -0.00051 -0.00052 0.00066 0.00014 2.55556 R8 2.54430 0.00019 0.00098 -0.00210 -0.00112 2.54318 R9 2.73003 0.00039 -0.00111 0.00326 0.00215 2.73218 R10 2.49364 0.00000 -0.00010 0.00024 0.00014 2.49378 R11 2.56917 -0.00004 -0.00012 0.00024 0.00012 2.56929 R12 2.49247 -0.00044 -0.00131 0.00267 0.00137 2.49384 R13 2.45938 0.00051 -0.00017 0.00089 0.00073 2.46011 R14 2.60681 0.00007 -0.00020 0.00058 0.00038 2.60719 R15 2.19086 0.00002 -0.00016 0.00038 0.00022 2.19109 R16 2.04199 -0.00012 -0.00020 0.00027 0.00007 2.04206 R17 2.04217 -0.00008 0.00010 -0.00037 -0.00027 2.04191 R18 2.93639 0.00023 0.00003 0.00045 0.00048 2.93686 R19 2.06144 -0.00001 0.00038 -0.00092 -0.00054 2.06090 R20 2.06098 -0.00013 0.00016 -0.00062 -0.00046 2.06052 R21 2.95530 0.00077 0.00051 0.00058 0.00109 2.95639 R22 2.88521 -0.00069 -0.00047 -0.00031 -0.00078 2.88442 R23 2.90131 0.00003 -0.00001 0.00008 0.00007 2.90138 R24 2.84570 0.00076 0.00009 0.00127 0.00136 2.84706 R25 2.06463 0.00017 0.00027 -0.00034 -0.00007 2.06455 R26 2.06311 -0.00002 -0.00010 0.00020 0.00010 2.06321 R27 2.06463 0.00006 0.00018 -0.00032 -0.00014 2.06449 R28 2.06431 -0.00003 -0.00003 0.00001 -0.00002 2.06430 R29 2.58129 -0.00021 -0.00006 -0.00015 -0.00020 2.58109 R30 2.04034 -0.00004 -0.00008 0.00012 0.00004 2.04038 R31 2.78673 0.00011 -0.00003 0.00025 0.00023 2.78695 R32 2.71363 0.00008 0.00029 -0.00058 -0.00029 2.71334 R33 2.64500 -0.00007 -0.00042 0.00090 0.00048 2.64548 R34 2.64432 -0.00010 -0.00047 0.00098 0.00052 2.64484 R35 2.61809 0.00013 0.00003 0.00008 0.00012 2.61821 R36 2.04982 -0.00002 0.00014 -0.00037 -0.00023 2.04959 R37 2.64435 -0.00016 -0.00037 0.00066 0.00029 2.64464 R38 2.04853 -0.00004 0.00004 -0.00015 -0.00012 2.04841 R39 2.64317 -0.00011 -0.00030 0.00057 0.00027 2.64344 R40 2.61916 0.00015 0.00007 0.00002 0.00009 2.61925 R41 2.04865 -0.00005 0.00000 -0.00010 -0.00010 2.04856 R42 2.04774 -0.00002 0.00003 -0.00009 -0.00006 2.04768 R43 2.63364 -0.00025 -0.00025 0.00024 -0.00001 2.63363 R44 2.63556 -0.00021 -0.00007 -0.00014 -0.00020 2.63536 R45 2.61869 -0.00012 0.00005 -0.00028 -0.00023 2.61846 R46 2.04393 0.00006 0.00004 0.00000 0.00004 2.04398 R47 2.61817 -0.00004 0.00005 -0.00015 -0.00010 2.61806 R48 2.62709 0.00012 0.00007 0.00001 0.00008 2.62717 R49 2.04701 -0.00003 -0.00002 0.00001 -0.00002 2.04699 R50 2.61562 -0.00001 -0.00011 0.00025 0.00014 2.61576 R51 2.04750 0.00000 0.00005 -0.00011 -0.00006 2.04744 A1 1.56189 0.00027 -0.00017 0.00102 0.00085 1.56274 A2 1.86782 -0.00021 0.00134 -0.00401 -0.00266 1.86516 A3 1.91138 0.00041 0.00052 -0.00019 0.00033 1.91171 A4 2.10564 -0.00036 -0.00131 0.00229 0.00098 2.10663 A5 2.26339 -0.00004 0.00076 -0.00182 -0.00107 2.26232 A6 1.78876 -0.00085 -0.00154 0.00145 -0.00010 1.78866 A7 1.78704 -0.00072 -0.00102 0.00053 -0.00050 1.78654 A8 1.95806 0.00044 0.00049 0.00003 0.00053 1.95859 A9 2.00866 0.00097 0.00178 -0.00162 0.00016 2.00882 A10 2.12347 -0.00051 -0.00089 0.00069 -0.00019 2.12328 A11 2.15103 -0.00046 -0.00089 0.00092 0.00003 2.15106 A12 1.92890 0.00019 0.00026 -0.00015 0.00011 1.92901 A13 2.14325 0.00012 0.00020 0.00009 0.00029 2.14354 A14 2.21103 -0.00030 -0.00046 0.00005 -0.00042 2.21062 A15 1.95342 0.00070 0.00051 0.00078 0.00129 1.95471 A16 1.90814 -0.00028 0.00073 -0.00178 -0.00106 1.90709 A17 1.85597 -0.00032 -0.00124 0.00076 -0.00048 1.85549 A18 1.92748 0.00002 -0.00046 0.00250 0.00205 1.92952 A19 1.91886 -0.00029 -0.00014 -0.00134 -0.00148 1.91739 A20 1.89796 0.00015 0.00059 -0.00107 -0.00048 1.89748 A21 1.91769 -0.00042 0.00060 -0.00147 -0.00087 1.91682 A22 1.92531 0.00093 0.00122 0.00224 0.00346 1.92878 A23 1.86810 -0.00028 -0.00126 0.00069 -0.00057 1.86753 A24 1.91624 0.00001 0.00073 -0.00089 -0.00016 1.91608 A25 1.90609 0.00068 -0.00028 0.00180 0.00151 1.90760 A26 1.92981 -0.00092 -0.00106 -0.00233 -0.00339 1.92642 A27 1.94125 -0.00026 -0.00019 0.00106 0.00087 1.94212 A28 1.92337 0.00119 0.00171 0.00256 0.00427 1.92764 A29 1.88714 -0.00041 -0.00085 -0.00131 -0.00215 1.88498 A30 1.91650 -0.00048 -0.00020 0.00063 0.00043 1.91693 A31 1.90468 0.00022 -0.00008 -0.00172 -0.00180 1.90288 A32 1.88985 -0.00028 -0.00044 -0.00138 -0.00181 1.88804 A33 1.91975 0.00002 -0.00060 0.00152 0.00092 1.92066 A34 1.92793 0.00005 0.00067 -0.00138 -0.00071 1.92723 A35 1.92809 -0.00006 -0.00020 0.00019 -0.00001 1.92808 A36 1.90033 -0.00002 0.00024 -0.00058 -0.00034 1.89999 A37 1.89513 0.00001 -0.00037 0.00086 0.00049 1.89562 A38 1.89191 0.00000 0.00026 -0.00061 -0.00036 1.89155 A39 1.98482 -0.00048 -0.00019 -0.00065 -0.00085 1.98397 A40 2.13986 -0.00023 -0.00073 0.00108 0.00035 2.14022 A41 2.15849 0.00071 0.00090 -0.00046 0.00043 2.15892 A42 1.92582 0.00009 0.00022 -0.00041 -0.00019 1.92563 A43 2.11309 -0.00009 0.00029 -0.00093 -0.00064 2.11245 A44 2.24401 0.00000 -0.00053 0.00135 0.00082 2.24483 A45 1.99409 -0.00032 -0.00036 0.00002 -0.00034 1.99375 A46 2.08118 0.00020 0.00017 0.00011 0.00028 2.08146 A47 2.20785 0.00012 0.00018 -0.00012 0.00006 2.20792 A48 2.11441 -0.00006 0.00026 -0.00076 -0.00051 2.11391 A49 2.08996 0.00013 0.00013 0.00001 0.00014 2.09010 A50 2.07881 -0.00007 -0.00039 0.00076 0.00037 2.07918 A51 2.10665 0.00004 0.00023 -0.00044 -0.00022 2.10643 A52 2.09854 -0.00001 -0.00051 0.00119 0.00068 2.09922 A53 2.07781 -0.00002 0.00027 -0.00072 -0.00044 2.07737 A54 2.08923 0.00001 0.00044 -0.00102 -0.00058 2.08865 A55 2.10124 -0.00001 0.00044 -0.00105 -0.00062 2.10063 A56 2.09267 0.00000 -0.00087 0.00207 0.00120 2.09386 A57 2.09232 0.00004 0.00036 -0.00077 -0.00041 2.09191 A58 2.09508 -0.00003 0.00055 -0.00136 -0.00081 2.09427 A59 2.09578 -0.00001 -0.00091 0.00214 0.00122 2.09700 A60 2.09014 0.00000 0.00066 -0.00159 -0.00093 2.08921 A61 2.09258 0.00000 -0.00089 0.00212 0.00123 2.09381 A62 2.10047 0.00000 0.00022 -0.00053 -0.00031 2.10016 A63 2.10569 0.00004 -0.00002 0.00017 0.00014 2.10583 A64 2.08308 0.00005 -0.00055 0.00154 0.00099 2.08407 A65 2.09440 -0.00009 0.00058 -0.00171 -0.00113 2.09327 A66 2.09826 0.00002 -0.00051 0.00135 0.00083 2.09909 A67 2.14004 -0.00027 0.00007 -0.00073 -0.00067 2.13937 A68 2.04429 0.00025 0.00042 -0.00040 0.00002 2.04431 A69 2.09389 -0.00015 -0.00002 -0.00041 -0.00043 2.09345 A70 2.08689 0.00006 -0.00042 0.00119 0.00077 2.08766 A71 2.10236 0.00008 0.00043 -0.00077 -0.00033 2.10203 A72 2.07169 -0.00009 0.00040 -0.00117 -0.00078 2.07091 A73 2.07582 0.00000 -0.00004 0.00007 0.00004 2.07586 A74 2.13567 0.00009 -0.00036 0.00110 0.00074 2.13641 A75 2.06401 -0.00005 0.00031 -0.00079 -0.00048 2.06353 A76 2.09867 0.00008 -0.00060 0.00166 0.00106 2.09972 A77 2.12051 -0.00003 0.00029 -0.00087 -0.00058 2.11993 A78 2.08105 -0.00006 -0.00003 -0.00003 -0.00006 2.08099 A79 2.12019 0.00000 0.00038 -0.00095 -0.00057 2.11961 A80 2.08194 0.00006 -0.00035 0.00098 0.00064 2.08258 A81 2.08506 -0.00015 0.00029 -0.00103 -0.00074 2.08432 A82 2.05061 0.00023 0.00003 0.00053 0.00056 2.05116 A83 2.14746 -0.00009 -0.00032 0.00052 0.00021 2.14766 A84 3.14147 -0.00012 -0.00070 -0.00276 -0.00345 3.13802 A85 3.14155 0.00015 0.00124 0.00269 0.00393 3.14548 D1 -0.00258 0.00010 0.00049 0.00336 0.00385 0.00126 D2 3.13332 -0.00011 -0.00144 -0.00218 -0.00363 3.12969 D3 0.00945 -0.00006 -0.00030 -0.00228 -0.00258 0.00687 D4 -3.10901 -0.00003 0.00053 -0.00296 -0.00243 -3.11144 D5 1.18906 0.00011 -0.00912 0.02817 0.01905 1.20811 D6 -0.92596 -0.00023 -0.01122 0.02879 0.01757 -0.90838 D7 -3.02643 0.00052 -0.00986 0.02991 0.02005 -3.00638 D8 0.00745 -0.00001 0.00027 -0.00137 -0.00110 0.00635 D9 3.07651 0.00005 -0.00016 0.00230 0.00215 3.07866 D10 -0.00906 -0.00002 -0.00051 0.00133 0.00082 -0.00824 D11 3.13620 0.00004 -0.00132 0.00453 0.00321 3.13941 D12 -3.06955 -0.00008 0.00009 -0.00301 -0.00292 -3.07247 D13 0.07570 -0.00003 -0.00073 0.00019 -0.00054 0.07517 D14 -1.61426 0.00018 -0.00156 0.00812 0.00657 -1.60769 D15 2.52766 -0.00012 -0.00183 0.00566 0.00383 2.53150 D16 0.48144 0.00002 -0.00222 0.00742 0.00520 0.48664 D17 1.43847 0.00028 -0.00212 0.01275 0.01063 1.44910 D18 -0.70280 -0.00002 -0.00239 0.01029 0.00790 -0.69490 D19 -2.74902 0.00013 -0.00278 0.01205 0.00926 -2.73976 D20 -0.00372 0.00003 0.00003 0.00104 0.00106 -0.00266 D21 3.13116 0.00001 -0.00006 0.00046 0.00039 3.13155 D22 -0.00146 -0.00004 -0.00032 -0.00028 -0.00060 -0.00206 D23 -3.13622 -0.00001 -0.00022 0.00031 0.00009 -3.13613 D24 0.00624 0.00003 0.00047 -0.00063 -0.00016 0.00608 D25 -3.13920 -0.00002 0.00133 -0.00399 -0.00266 3.14133 D26 -0.00506 -0.00010 -0.00053 -0.00346 -0.00399 -0.00905 D27 -3.14089 0.00011 0.00143 0.00215 0.00358 -3.13731 D28 0.01278 0.00005 0.00030 0.00166 0.00196 0.01473 D29 -3.14050 0.00005 -0.00018 0.00266 0.00248 -3.13802 D30 0.94068 -0.00056 -0.01394 0.00129 -0.01265 0.92803 D31 3.06114 0.00033 -0.01156 0.00255 -0.00901 3.05213 D32 -1.10343 -0.00037 -0.01259 0.00026 -0.01234 -1.11576 D33 3.07091 -0.00042 -0.01298 0.00133 -0.01165 3.05926 D34 -1.09182 0.00047 -0.01060 0.00259 -0.00801 -1.09983 D35 1.02681 -0.00023 -0.01163 0.00029 -0.01134 1.01547 D36 -1.11785 -0.00041 -0.01263 0.00073 -0.01190 -1.12975 D37 1.00261 0.00048 -0.01025 0.00199 -0.00826 0.99435 D38 3.12123 -0.00022 -0.01128 -0.00031 -0.01159 3.10964 D39 -1.02741 0.00014 0.00282 0.00780 0.01063 -1.01679 D40 1.10228 0.00018 0.00363 0.01109 0.01472 1.11701 D41 -3.11841 0.00028 0.00357 0.01011 0.01368 -3.10473 D42 3.13989 0.00006 0.00081 0.00877 0.00958 -3.13372 D43 -1.01360 0.00010 0.00161 0.01206 0.01367 -0.99992 D44 1.04890 0.00020 0.00156 0.01107 0.01263 1.06153 D45 1.03557 -0.00020 0.00137 0.00860 0.00997 1.04554 D46 -3.11792 -0.00016 0.00217 0.01189 0.01406 -3.10386 D47 -1.05543 -0.00006 0.00212 0.01091 0.01302 -1.04241 D48 -0.02921 0.00007 -0.00521 -0.01815 -0.02336 -0.05257 D49 -3.13278 -0.00005 -0.00445 -0.02505 -0.02950 3.12090 D50 2.04601 -0.00023 -0.00537 -0.01853 -0.02390 2.02211 D51 -1.05756 -0.00035 -0.00461 -0.02543 -0.03004 -1.08760 D52 -2.12681 -0.00035 -0.00532 -0.01994 -0.02526 -2.15207 D53 1.05280 -0.00048 -0.00456 -0.02685 -0.03141 1.02140 D54 1.00076 0.00050 -0.00074 0.00609 0.00535 1.00611 D55 3.09898 0.00051 -0.00040 0.00547 0.00506 3.10405 D56 -1.09109 0.00051 0.00022 0.00393 0.00416 -1.08694 D57 -1.13291 -0.00051 -0.00265 0.00170 -0.00095 -1.13386 D58 0.96531 -0.00049 -0.00231 0.00108 -0.00124 0.96407 D59 3.05842 -0.00050 -0.00169 -0.00045 -0.00214 3.05628 D60 3.08131 -0.00002 -0.00196 0.00403 0.00207 3.08338 D61 -1.10365 0.00000 -0.00162 0.00341 0.00179 -1.10187 D62 0.98945 -0.00001 -0.00100 0.00188 0.00088 0.99033 D63 2.37395 0.00000 -0.00468 0.00791 0.00323 2.37718 D64 -0.77391 -0.00023 -0.00681 0.00181 -0.00500 -0.77891 D65 -1.76497 0.00015 -0.00390 0.01137 0.00748 -1.75749 D66 1.37036 -0.00008 -0.00603 0.00528 -0.00075 1.36961 D67 0.31313 -0.00003 -0.00437 0.00884 0.00448 0.31761 D68 -2.83473 -0.00025 -0.00650 0.00275 -0.00375 -2.83848 D69 -0.01445 0.00003 0.00007 0.00089 0.00097 -0.01348 D70 3.13983 0.00003 0.00059 -0.00019 0.00039 3.14023 D71 3.10180 -0.00001 -0.00082 0.00160 0.00078 3.10258 D72 -0.02711 -0.00001 -0.00030 0.00051 0.00021 -0.02690 D73 2.82426 0.00001 -0.00041 0.00144 0.00103 2.82529 D74 -0.31689 0.00001 -0.00069 0.00222 0.00153 -0.31536 D75 -0.33059 0.00001 -0.00095 0.00257 0.00162 -0.32896 D76 2.81144 0.00001 -0.00123 0.00335 0.00213 2.81357 D77 3.12852 0.00001 -0.00043 0.00147 0.00104 3.12956 D78 -0.03383 0.00001 -0.00110 0.00301 0.00190 -0.03193 D79 -0.01350 0.00001 -0.00015 0.00069 0.00054 -0.01296 D80 3.10733 0.00001 -0.00082 0.00223 0.00140 3.10873 D81 -3.13224 -0.00001 0.00050 -0.00160 -0.00110 -3.13334 D82 0.00429 -0.00002 0.00066 -0.00209 -0.00143 0.00286 D83 0.00978 -0.00001 0.00022 -0.00083 -0.00061 0.00917 D84 -3.13688 -0.00001 0.00038 -0.00132 -0.00094 -3.13782 D85 0.00752 0.00000 -0.00008 0.00013 0.00005 0.00757 D86 3.13892 -0.00001 -0.00027 0.00042 0.00015 3.13907 D87 -3.11356 0.00000 0.00060 -0.00141 -0.00082 -3.11437 D88 0.01784 -0.00001 0.00041 -0.00113 -0.00071 0.01712 D89 3.14055 -0.00002 0.00022 -0.00100 -0.00077 3.13977 D90 0.00230 -0.00001 0.00024 -0.00081 -0.00058 0.00173 D91 0.00910 -0.00001 0.00040 -0.00127 -0.00087 0.00824 D92 -3.12914 0.00000 0.00042 -0.00108 -0.00067 -3.12981 D93 3.13898 0.00002 -0.00015 0.00085 0.00071 3.13968 D94 -0.00018 0.00001 -0.00040 0.00129 0.00089 0.00070 D95 -0.00597 0.00001 -0.00016 0.00067 0.00051 -0.00546 D96 3.13806 0.00000 -0.00042 0.00111 0.00069 3.13875 D97 -0.00015 0.00000 -0.00007 0.00015 0.00009 -0.00006 D98 -3.13664 0.00000 -0.00022 0.00063 0.00041 -3.13623 D99 3.13900 0.00001 0.00019 -0.00028 -0.00009 3.13891 D100 0.00251 0.00001 0.00003 0.00020 0.00023 0.00274 D101 -3.10554 0.00000 0.00066 -0.00259 -0.00193 -3.10747 D102 0.02581 -0.00006 -0.00064 -0.00113 -0.00177 0.02404 D103 0.00007 0.00011 -0.00006 0.00393 0.00387 0.00394 D104 3.13142 0.00005 -0.00136 0.00539 0.00403 3.13545 D105 -0.02705 -0.00008 -0.00090 0.00087 -0.00003 -0.02708 D106 3.10273 0.00003 -0.00067 0.00331 0.00264 3.10537 D107 -3.13173 -0.00020 -0.00014 -0.00586 -0.00601 -3.13774 D108 -0.00195 -0.00009 0.00009 -0.00343 -0.00334 -0.00529 D109 3.14098 -0.00004 0.00021 -0.00184 -0.00163 3.13935 D110 0.00188 -0.00005 0.00002 -0.00192 -0.00191 -0.00003 D111 0.00972 0.00002 0.00152 -0.00332 -0.00180 0.00792 D112 -3.12939 0.00000 0.00133 -0.00341 -0.00208 -3.13147 D113 -3.14104 -0.00004 -0.00018 -0.00093 -0.00111 3.14104 D114 -0.00109 0.00000 -0.00033 0.00082 0.00049 -0.00061 D115 -0.00194 -0.00002 0.00001 -0.00084 -0.00083 -0.00277 D116 3.13800 0.00002 -0.00014 0.00090 0.00077 3.13877 D117 0.00008 0.00004 0.00001 0.00142 0.00143 0.00151 D118 3.14116 0.00006 0.00010 0.00185 0.00194 -3.14008 D119 -3.13984 0.00000 0.00016 -0.00035 -0.00019 -3.14003 D120 0.00124 0.00002 0.00025 0.00008 0.00033 0.00156 D121 3.13189 0.00012 0.00017 0.00313 0.00330 3.13519 D122 0.00189 0.00001 -0.00006 0.00076 0.00069 0.00258 D123 -0.00920 0.00010 0.00008 0.00271 0.00280 -0.00640 D124 -3.13920 -0.00001 -0.00015 0.00034 0.00019 -3.13901 Item Value Threshold Converged? Maximum Force 0.001191 0.000002 NO RMS Force 0.000266 0.000001 NO Maximum Displacement 0.130815 0.000006 NO RMS Displacement 0.026223 0.000004 NO Predicted change in Energy=-6.032343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993023 7.901800 6.647994 2 9 0 -2.051795 10.769948 2.849869 3 9 0 2.376784 9.572955 -0.035431 4 8 0 1.080862 8.377159 4.415818 5 7 0 1.142136 11.126298 5.098981 6 7 0 2.154105 10.849340 5.952239 7 7 0 2.765376 12.468274 4.497097 8 7 0 -0.503555 7.356755 6.479972 9 7 0 3.771056 4.329408 12.022928 10 6 0 3.099505 11.678614 5.552240 11 6 0 1.528702 12.086665 4.239085 12 6 0 -0.088290 10.368320 5.142313 13 6 0 -0.059385 9.155540 4.170913 14 6 0 -1.356529 8.300126 4.353139 15 6 0 -1.358312 7.084244 3.415640 16 6 0 -1.489303 7.843489 5.782719 17 6 0 -2.212285 7.227006 8.022489 18 6 0 -0.889971 7.009815 7.758169 19 6 0 2.986966 4.787348 11.301906 20 6 0 0.108770 6.445304 8.684914 21 6 0 -0.115086 6.427615 10.066713 22 6 0 0.823054 5.882225 10.928129 23 6 0 2.010983 5.351519 10.412635 24 6 0 2.250588 5.373633 9.034636 25 6 0 1.303325 5.917636 8.181477 26 6 0 0.045909 9.661909 2.734838 27 6 0 1.172581 9.370517 1.968041 28 6 0 1.279424 9.867509 0.679028 29 6 0 0.297345 10.657715 0.104151 30 6 0 -0.833404 10.953146 0.857072 31 6 0 -0.938004 10.454116 2.143942 32 1 0 4.061696 11.720515 6.042297 33 1 0 0.884013 12.470590 3.461576 34 1 0 0.953618 7.955321 5.282439 35 1 0 -2.214680 8.933536 4.116589 36 1 0 -2.763350 7.010960 8.925513 37 1 0 -1.020532 6.858995 10.479546 38 1 0 0.645219 5.873471 11.997381 39 1 0 3.172947 4.964114 8.638770 40 1 0 1.482838 5.932206 7.112965 41 1 0 1.963211 8.764040 2.388764 42 1 0 0.417311 11.030344 -0.905861 43 1 0 -1.633805 11.565056 0.458565 44 1 0 -0.925197 11.027008 4.907615 45 1 0 -0.196107 10.017887 6.169200 46 1 0 -0.474411 6.469814 3.597942 47 1 0 -2.251045 6.476643 3.581070 48 1 0 -1.349619 7.406556 2.371930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.851591 0.000000 3 F 8.734744 5.419415 0.000000 4 O 4.669595 4.241601 4.787793 0.000000 5 N 5.467757 3.922586 5.504491 2.833414 0.000000 6 N 5.972017 5.226910 6.126250 3.102276 1.352344 7 N 7.657558 5.366824 5.392373 4.425090 2.190450 8 N 2.553968 5.217718 7.460454 2.795056 4.338766 9 N 9.349046 12.630564 13.222814 9.027157 10.052362 10 C 7.251476 5.887646 6.014832 4.033111 2.083696 11 C 6.615280 4.060002 5.030852 3.740619 1.345792 12 C 4.097349 3.044988 5.789494 2.420628 1.445807 13 C 4.039062 2.884643 4.878780 1.402148 2.487741 14 C 2.846601 2.973758 5.900616 2.439414 3.845368 15 C 3.713326 3.792813 5.661671 2.936249 5.042230 16 C 1.735879 4.181168 7.196426 2.959556 4.262488 17 C 1.718760 6.271697 9.565203 5.017544 5.916377 18 C 2.539873 6.291251 8.830718 4.114016 5.305297 19 C 8.192618 11.515969 12.321103 7.996136 9.058806 20 C 3.986420 7.577489 9.537846 4.785625 5.986523 21 C 4.705675 8.642310 10.869954 6.096198 6.952452 22 C 6.079530 9.869796 11.671985 6.978636 7.847362 23 C 6.761400 10.151894 11.274592 6.780961 7.895435 24 C 6.291514 9.267257 9.995817 5.632309 7.057705 25 C 4.974644 7.951591 9.057110 4.503213 6.054579 26 C 5.257935 2.375152 3.621503 2.355293 2.989201 27 C 6.435164 3.623896 2.346272 2.643252 3.589774 28 C 7.599103 4.077250 1.342168 4.027923 4.597758 29 C 7.825820 3.615248 2.349522 4.940172 5.087393 30 C 6.892709 2.342921 3.606494 4.792160 4.682578 31 C 5.569910 1.355955 4.063734 3.681167 3.675740 32 H 8.044782 6.962036 6.662562 4.765379 3.125183 33 H 6.786642 3.447511 4.780556 4.207792 2.134209 34 H 4.176551 4.782471 5.737760 0.972199 3.181869 35 H 2.842236 2.236855 6.223317 3.355547 4.128137 36 H 2.456307 7.179816 10.643464 6.081268 6.843331 37 H 4.433843 8.635452 11.378580 6.594656 7.199826 38 H 6.779887 10.720370 12.707205 7.996145 8.684874 39 H 7.114238 9.721986 9.854798 5.818850 7.390995 40 H 4.912111 7.353323 8.071788 3.662510 5.581290 41 H 6.591567 4.511824 2.588843 2.244363 3.687778 42 H 8.858831 4.502199 2.592521 5.983306 6.049191 43 H 7.319559 2.554456 4.505255 5.761246 5.425110 44 H 4.131797 2.360004 6.119727 3.359738 2.078544 45 H 3.539747 3.876484 6.731655 2.719741 2.040794 46 H 4.206756 4.641002 5.564189 2.593407 5.152590 47 H 3.462315 4.359682 6.639506 3.925604 5.952901 48 H 4.607685 3.468988 4.937080 3.320661 5.242341 6 7 8 9 10 6 N 0.000000 7 N 2.260982 0.000000 8 N 4.420386 6.383207 0.000000 9 N 9.054133 11.130619 7.626368 0.000000 10 C 1.319650 1.359608 5.702736 9.814867 0.000000 11 C 2.203859 1.319681 5.614596 11.215676 2.087656 12 C 2.432220 3.601322 3.321341 9.935083 3.470872 13 C 3.307812 4.365763 2.960518 9.980880 4.272301 14 C 4.623869 5.863811 2.478091 10.044123 5.719114 15 C 5.739979 6.867469 3.192962 10.391581 6.748736 16 C 4.726340 6.414339 1.301833 8.885963 5.984853 17 C 6.039255 8.042163 2.305634 7.758863 7.357585 18 C 5.222043 7.334230 1.379663 6.862792 6.525314 19 C 8.127752 10.264072 6.483567 1.159473 8.975571 20 C 5.571933 7.802021 2.463220 5.388106 6.793060 21 C 6.452115 8.706736 3.725442 4.830254 7.634596 22 C 7.155656 9.407807 4.870342 3.507212 8.226818 23 C 7.081078 9.284983 5.080326 2.595306 8.052357 24 C 6.284414 8.437310 4.247868 3.511712 7.252622 25 C 5.478598 7.656573 2.868972 4.834140 6.582402 26 C 4.025686 4.286810 4.431893 11.339352 4.618366 27 C 4.361666 4.304558 5.217489 11.544072 4.678336 28 C 5.434685 4.852801 6.567637 12.867123 5.508266 29 C 6.138762 5.354182 7.224186 13.934539 6.210959 30 C 5.907343 5.338221 6.682801 13.775025 6.167551 31 C 4.921428 4.827959 5.346358 12.541198 5.423778 32 H 2.099038 2.151101 6.330520 9.512144 1.080612 33 H 3.231871 2.147519 6.098145 12.161851 3.147462 34 H 3.203927 4.926051 1.978818 8.155942 4.305872 35 H 5.111379 6.118833 3.316589 10.933308 6.151188 36 H 6.910491 8.942033 3.347673 7.712532 8.218213 37 H 6.818921 9.032542 4.063450 5.633840 8.030054 38 H 7.973691 10.209836 5.827659 3.486493 9.014601 39 H 6.549151 8.580908 4.888948 3.494727 7.390302 40 H 5.096674 7.155966 2.525031 5.649128 6.170143 41 H 4.133191 4.337037 4.980299 10.758782 4.448987 42 H 7.076916 6.064075 8.300228 14.943351 7.022926 43 H 6.711256 6.039729 7.432671 14.673159 6.954326 44 H 3.256517 3.983227 4.015077 10.841601 4.127755 45 H 2.502375 4.191743 2.696799 9.075423 3.741619 46 H 5.624238 6.876498 3.015561 9.673971 6.612394 47 H 6.644416 7.867860 3.497420 10.589678 7.718446 48 H 6.078442 6.860795 4.194558 11.350415 6.939709 11 12 13 14 15 11 C 0.000000 12 C 2.526497 0.000000 13 C 3.334391 1.554121 0.000000 14 C 4.761873 2.551206 1.564455 0.000000 15 C 5.834134 3.921673 2.558889 1.535343 0.000000 16 C 5.430994 2.957656 2.522709 1.506601 2.489312 17 C 7.205928 4.761788 4.815481 3.917657 4.687506 18 C 6.633877 4.331854 4.261738 3.671078 4.368346 19 C 10.261092 8.862564 8.900136 8.915769 9.292491 20 C 7.321649 5.289510 5.267813 4.934749 5.506889 21 C 8.287830 6.307106 6.496548 6.139414 6.798055 22 C 9.150755 7.377755 7.559978 7.336711 7.914589 23 C 9.149180 7.573080 7.597111 7.533387 7.956911 24 C 8.281499 6.750365 6.579863 6.594852 6.893727 25 C 7.324627 5.566121 5.331568 5.235194 5.581979 26 C 3.215723 2.512561 1.526371 2.537751 3.013251 27 C 3.558359 3.558287 2.533101 3.637420 3.705132 28 C 4.202475 4.694930 3.806911 4.785815 4.710972 29 C 4.544867 5.061179 4.349981 5.132973 5.145566 30 C 4.278133 4.388679 3.848641 4.419803 4.667998 31 C 3.624841 3.117627 2.562593 3.113741 3.626281 32 H 3.130767 4.456544 5.202355 6.626423 7.600713 33 H 1.080530 2.861781 3.518909 4.817435 5.834626 34 H 4.299687 2.632067 1.924108 2.513816 3.096569 35 H 4.895930 2.762653 2.167379 1.092514 2.155128 36 H 8.133086 5.721924 5.875106 4.954564 5.686670 37 H 8.530561 6.455269 6.782092 6.302589 7.075564 38 H 9.978750 8.230046 8.515987 8.266201 8.895301 39 H 8.531793 7.215700 6.926599 7.071900 7.232452 40 H 6.792543 5.102061 4.628607 4.613642 4.803076 41 H 3.827835 3.790040 2.724009 3.885185 3.861179 42 H 5.368563 6.105269 5.432841 6.185279 6.115547 43 H 4.956395 5.075262 4.697456 5.089631 5.375673 44 H 2.755253 1.090580 2.189692 2.815915 4.237802 45 H 3.313631 1.090378 2.180708 2.755968 4.187968 46 H 5.997711 4.211000 2.777348 2.167601 1.091805 47 H 6.796456 4.718066 3.511093 2.172864 1.092482 48 H 5.802966 4.247119 2.821345 2.173408 1.092378 16 17 18 19 20 16 C 0.000000 17 C 2.432966 0.000000 18 C 2.226345 1.365853 0.000000 19 C 7.735529 6.613526 5.703339 0.000000 20 C 3.596039 2.537157 1.474792 4.228650 0.000000 21 C 4.716542 3.035807 2.503752 3.720069 1.399926 22 C 5.972336 4.411856 3.775521 2.453769 2.420594 23 C 6.316489 5.202523 4.267513 1.435840 2.792812 24 C 5.537322 4.937274 3.764249 2.454893 2.420365 25 C 4.154722 3.754896 2.486481 3.721462 1.399587 26 C 3.866924 6.243993 5.757024 10.286196 6.764163 27 C 4.895835 7.260048 6.584270 10.555495 7.403036 28 C 6.148997 8.549310 7.936430 11.898289 8.784994 29 C 6.584687 8.987106 8.561593 12.926136 9.560829 30 C 5.861925 8.193206 7.948472 12.716401 9.082040 31 C 4.512206 6.826078 6.586734 11.462371 7.742779 32 H 6.775861 7.967159 7.046554 8.768543 7.101894 33 H 5.694769 7.608164 7.171318 11.177004 8.011762 34 H 2.496126 4.249854 3.228318 7.099616 3.817166 35 H 2.119048 4.262429 4.326276 9.791669 5.697307 36 H 3.491913 1.079723 2.207316 6.607407 2.937163 37 H 4.821739 2.755511 2.728679 4.585634 2.160363 38 H 6.859969 5.079090 4.649624 2.673411 3.403998 39 H 6.179353 5.873773 4.633320 2.675468 3.403709 40 H 3.775735 4.019662 2.684726 4.595686 2.149967 41 H 4.928103 7.178865 6.328386 9.813576 6.961106 42 H 7.650380 10.054630 9.640490 13.950187 10.634884 43 H 6.497503 8.738778 8.636418 13.596577 9.844858 44 H 3.349450 5.079276 4.925925 9.753222 6.027361 45 H 2.559244 3.910073 3.471998 7.989691 4.380082 46 H 2.773127 4.813539 4.215658 8.611788 5.120350 47 H 2.701070 4.504525 4.425489 9.481655 5.623071 48 H 3.441497 5.718850 5.420355 10.266972 6.550166 21 22 23 24 25 21 C 0.000000 22 C 1.385495 0.000000 23 C 2.407865 1.399485 0.000000 24 C 2.787916 2.425250 1.398849 0.000000 25 C 2.413728 2.788551 2.408181 1.386047 0.000000 26 C 8.015171 9.056489 9.021615 7.933308 6.728042 27 C 8.712476 9.621514 9.389698 8.189868 7.109589 28 C 10.094858 11.006127 10.755112 9.536994 8.478726 29 C 10.831273 11.842304 11.719944 10.558893 9.419317 30 C 10.286588 11.396679 11.435801 10.368921 9.141602 31 C 8.925256 10.058104 10.154029 9.135649 7.877502 32 H 7.852148 8.273197 7.991833 7.246870 6.771862 33 H 9.007974 9.957896 10.013414 9.126518 8.086687 34 H 5.134714 6.015696 5.849505 4.735634 3.560741 35 H 6.789102 8.058251 8.386135 7.536492 6.164035 36 H 2.942095 4.259907 5.268731 5.275634 4.276306 37 H 1.084598 2.134037 3.386303 3.872246 3.401116 38 H 2.147701 1.083974 2.156192 3.406597 3.872490 39 H 3.871953 3.406772 2.155653 1.084049 2.147978 40 H 3.394616 3.872118 3.391748 2.143423 1.083584 41 H 8.290302 9.084359 8.719524 7.466262 6.487911 42 H 11.910749 12.911664 12.763118 11.583297 10.464440 43 H 11.000741 12.163161 12.287230 11.268150 10.008169 44 H 6.958950 8.109979 8.434309 7.686258 6.464531 45 H 5.299738 6.386689 6.682288 5.980480 4.807246 46 H 6.478880 7.467283 7.339469 6.179391 4.947124 47 H 6.828490 7.986407 8.130256 7.157004 5.840357 48 H 7.854430 8.958384 8.953757 7.841296 6.557883 26 27 28 29 30 26 C 0.000000 27 C 1.393655 0.000000 28 C 2.406280 1.385630 0.000000 29 C 2.824068 2.428374 1.385419 0.000000 30 C 2.442640 2.786206 2.382089 1.390238 0.000000 31 C 1.394573 2.379011 2.721593 2.393384 1.384199 32 H 5.594970 5.519877 6.319756 7.110658 7.171989 33 H 3.019811 3.453168 3.830790 3.860440 3.469235 34 H 3.197913 3.610534 4.995398 5.877779 5.635981 35 H 2.747731 4.034941 4.989779 5.038127 4.075684 36 H 7.296844 8.334595 9.618129 10.024126 9.185057 37 H 8.305067 9.141291 10.506717 11.127259 10.458925 38 H 10.025275 10.634617 12.019137 12.824153 12.332717 39 H 8.167255 8.241145 9.538668 10.654853 10.605384 40 H 5.928190 6.195844 7.544768 8.535765 8.349312 41 H 2.145223 1.081627 2.146719 3.403023 3.867728 42 H 3.907076 3.403641 2.146462 1.083222 2.162910 43 H 3.409520 3.869149 3.378930 2.162919 1.083458 44 H 2.743629 3.973125 4.907722 4.970337 4.052256 45 H 3.461233 4.465661 5.686984 6.118634 5.431350 46 H 3.347409 3.712578 4.810440 5.508239 5.267021 47 H 4.017216 4.764198 5.690697 6.005383 5.428532 48 H 2.676904 3.222074 3.979205 4.292475 3.890961 31 32 33 34 35 31 C 0.000000 32 H 6.465132 0.000000 33 H 3.020276 4.161780 0.000000 34 H 4.435355 4.941075 4.869091 0.000000 35 H 2.798822 7.132216 4.747809 3.514858 0.000000 36 H 7.821568 8.779185 8.541981 5.289580 5.207983 37 H 9.078216 8.315804 9.185271 5.666491 6.798304 38 H 10.980854 9.017941 10.790689 7.037020 8.924679 39 H 9.445784 7.292496 9.401582 5.013751 8.076692 40 H 7.141382 6.426613 7.512769 2.779189 5.626534 41 H 3.366503 5.147105 4.006758 3.169647 4.524255 42 H 3.386771 7.876216 4.622404 6.930977 6.045576 43 H 2.135140 7.977528 4.022122 6.557034 4.543506 44 H 2.822455 5.161159 2.729139 3.620179 2.582850 45 H 4.116237 4.587367 3.809677 2.522378 3.076307 46 H 4.266579 7.356698 6.154123 2.661490 3.060630 47 H 4.428285 8.567761 6.765373 3.918036 2.514841 48 H 3.083671 7.833529 5.641000 3.751947 2.474638 36 37 38 39 40 36 H 0.000000 37 H 2.339984 0.000000 38 H 4.727430 2.459635 0.000000 39 H 6.285811 4.956239 4.300768 0.000000 40 H 4.741219 4.296472 4.956064 2.474217 0.000000 41 H 8.254863 8.831347 10.120178 7.413871 5.528844 42 H 11.087289 12.210448 13.897443 11.640131 9.561795 43 H 9.680128 11.087974 13.066459 11.558245 9.258698 44 H 5.970842 6.959011 8.904489 8.214316 6.051380 45 H 4.819710 5.407158 7.200813 6.556670 4.516894 46 H 5.823666 6.914202 8.494690 6.401586 4.058969 47 H 5.395463 7.017787 8.921123 7.568868 5.168421 48 H 6.715995 8.132747 9.948820 8.105086 5.716112 41 42 43 44 45 41 H 0.000000 42 H 4.287247 0.000000 43 H 4.950745 2.520843 0.000000 44 H 4.450678 5.966476 4.537142 0.000000 45 H 4.530616 7.173412 6.088682 1.772426 0.000000 46 H 3.559155 6.471309 6.096012 4.763031 4.390631 47 H 4.941026 6.927400 6.001914 4.921729 4.843717 48 H 3.580208 5.195940 4.586376 4.440439 4.750673 46 47 48 46 H 0.000000 47 H 1.776727 0.000000 48 H 1.773861 1.771815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2337071 0.0731202 0.0653055 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8296972950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7872531973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.012835 0.002453 -0.003984 Rot= 1.000000 -0.000090 0.000232 -0.000273 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3163 1760. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3100 756. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98528146 A.U. after 10 cycles NFock= 10 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 -0.000014922 0.000260434 -0.000115454 2 9 0.000052583 0.000597830 0.000065151 3 9 -0.000261715 0.000054440 0.000120290 4 8 -0.000321790 -0.000092025 0.000263431 5 7 0.000500597 -0.000209504 0.000477162 6 7 -0.000252738 -0.000778690 0.000543628 7 7 -0.000263208 0.000307480 -0.000414249 8 7 -0.000027822 -0.000064102 -0.000251651 9 7 -0.000087800 0.000129007 -0.000211410 10 6 -0.001334940 0.000075827 -0.000722993 11 6 0.000801282 0.000322607 0.000209363 12 6 0.000703705 0.000061466 -0.000130532 13 6 -0.000275456 -0.000108885 -0.000037600 14 6 -0.000005629 0.000009321 0.000333594 15 6 0.000050305 -0.000019305 0.000105194 16 6 -0.000196543 -0.000332070 -0.000025082 17 6 0.000028068 -0.000042500 -0.000159284 18 6 0.000313663 -0.000078660 -0.000005376 19 6 0.000155347 -0.000259652 0.000443585 20 6 0.000158085 -0.000031662 0.000002639 21 6 0.000163165 -0.000130417 -0.000353327 22 6 0.000205159 -0.000065390 -0.000308174 23 6 0.000066109 0.000041210 -0.000032297 24 6 -0.000309154 0.000094707 0.000273504 25 6 -0.000310680 0.000130283 0.000125191 26 6 -0.000116992 -0.000426826 -0.000115405 27 6 0.000036444 0.000103572 0.000163660 28 6 0.000210160 0.000023840 -0.000083063 29 6 0.000110466 -0.000103975 -0.000046610 30 6 -0.000022156 -0.000042422 0.000109845 31 6 0.000101298 0.000155817 -0.000014800 32 1 -0.000128078 -0.000028239 -0.000057952 33 1 0.000083824 0.000030390 -0.000155639 34 1 0.000188210 0.000326986 0.000090621 35 1 0.000150686 -0.000166593 0.000144924 36 1 0.000030088 -0.000008422 -0.000054418 37 1 -0.000054666 0.000064597 -0.000042790 38 1 0.000128572 -0.000050817 0.000009044 39 1 0.000004097 0.000006573 0.000116062 40 1 -0.000079802 0.000054333 0.000002756 41 1 0.000015250 -0.000014348 0.000093608 42 1 0.000038732 -0.000018779 0.000035004 43 1 -0.000038018 -0.000002009 0.000030152 44 1 -0.000242207 0.000256957 -0.000388306 45 1 0.000085937 0.000023420 0.000033128 46 1 -0.000037651 0.000016511 -0.000085930 47 1 -0.000077052 -0.000083604 -0.000006488 48 1 0.000077184 0.000011284 0.000027294 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334940 RMS 0.000246621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001083827 RMS 0.000247818 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.23D-05 DEPred=-6.03D-05 R=-2.04D-01 Trust test=-2.04D-01 RLast= 9.52D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00229 0.00268 0.00299 0.00618 0.00748 Eigenvalues --- 0.01052 0.01104 0.01242 0.01404 0.01546 Eigenvalues --- 0.01609 0.01672 0.01707 0.01734 0.01797 Eigenvalues --- 0.02027 0.02100 0.02108 0.02157 0.02163 Eigenvalues --- 0.02191 0.02192 0.02198 0.02206 0.02216 Eigenvalues --- 0.02220 0.02225 0.02242 0.02251 0.02259 Eigenvalues --- 0.02262 0.02272 0.02277 0.02373 0.02457 Eigenvalues --- 0.02511 0.02541 0.02605 0.04179 0.04531 Eigenvalues --- 0.04741 0.05356 0.05401 0.05575 0.05613 Eigenvalues --- 0.05803 0.06368 0.07374 0.09472 0.12574 Eigenvalues --- 0.15007 0.15995 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16048 0.16762 Eigenvalues --- 0.17323 0.17650 0.19372 0.21945 0.22103 Eigenvalues --- 0.22403 0.22723 0.23318 0.23512 0.23714 Eigenvalues --- 0.23756 0.24467 0.24657 0.24870 0.24972 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.26112 0.27083 0.28260 0.28798 0.28950 Eigenvalues --- 0.30720 0.31499 0.32930 0.33493 0.34501 Eigenvalues --- 0.34539 0.34613 0.34630 0.34840 0.34892 Eigenvalues --- 0.35210 0.35404 0.35503 0.35507 0.35555 Eigenvalues --- 0.35569 0.35614 0.35802 0.35901 0.36020 Eigenvalues --- 0.36097 0.38659 0.40150 0.41961 0.42588 Eigenvalues --- 0.43155 0.43289 0.44638 0.45835 0.46239 Eigenvalues --- 0.46770 0.46813 0.46960 0.47144 0.47524 Eigenvalues --- 0.47930 0.48138 0.48320 0.49695 0.51934 Eigenvalues --- 0.52262 0.53618 0.54011 0.56074 0.59592 Eigenvalues --- 0.62685 0.64415 1.28295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.52858427D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.42342 0.48283 0.09375 Iteration 1 RMS(Cart)= 0.04422767 RMS(Int)= 0.00020423 Iteration 2 RMS(Cart)= 0.00056791 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28034 -0.00023 0.00066 -0.00148 -0.00082 3.27951 R2 3.24798 0.00017 0.00027 -0.00032 -0.00005 3.24793 R3 2.56238 0.00013 0.00042 -0.00071 -0.00028 2.56210 R4 2.53633 -0.00029 -0.00134 0.00233 0.00099 2.53732 R5 2.64968 -0.00018 -0.00111 0.00194 0.00083 2.65050 R6 1.83719 -0.00009 -0.00091 0.00167 0.00076 1.83795 R7 2.55556 -0.00073 -0.00021 -0.00006 -0.00027 2.55529 R8 2.54318 0.00045 0.00089 -0.00135 -0.00047 2.54271 R9 2.73218 -0.00065 -0.00151 0.00229 0.00078 2.73296 R10 2.49378 -0.00002 -0.00010 0.00018 0.00007 2.49385 R11 2.56929 -0.00004 -0.00010 0.00014 0.00004 2.56933 R12 2.49384 -0.00108 -0.00111 0.00146 0.00035 2.49419 R13 2.46011 -0.00009 -0.00046 0.00082 0.00036 2.46047 R14 2.60719 -0.00024 -0.00027 0.00034 0.00007 2.60726 R15 2.19109 -0.00024 -0.00017 0.00025 0.00008 2.19117 R16 2.04206 -0.00014 -0.00009 0.00003 -0.00006 2.04200 R17 2.04191 0.00007 0.00018 -0.00027 -0.00009 2.04181 R18 2.93686 -0.00033 -0.00027 0.00013 -0.00014 2.93672 R19 2.06090 0.00042 0.00041 -0.00036 0.00005 2.06094 R20 2.06052 0.00001 0.00030 -0.00056 -0.00026 2.06026 R21 2.95639 -0.00001 -0.00051 0.00102 0.00051 2.95691 R22 2.88442 -0.00022 0.00034 -0.00093 -0.00060 2.88383 R23 2.90138 0.00004 -0.00004 0.00012 0.00008 2.90146 R24 2.84706 -0.00048 -0.00076 0.00100 0.00024 2.84730 R25 2.06455 -0.00025 0.00011 -0.00041 -0.00030 2.06425 R26 2.06321 -0.00005 -0.00008 0.00010 0.00002 2.06323 R27 2.06449 0.00011 0.00012 -0.00012 0.00000 2.06450 R28 2.06430 -0.00002 0.00000 -0.00003 -0.00003 2.06427 R29 2.58109 0.00013 0.00010 -0.00012 -0.00002 2.58107 R30 2.04038 -0.00006 -0.00004 0.00003 -0.00002 2.04036 R31 2.78695 0.00005 -0.00014 0.00031 0.00017 2.78713 R32 2.71334 0.00024 0.00024 -0.00024 0.00000 2.71334 R33 2.64548 -0.00032 -0.00038 0.00048 0.00009 2.64557 R34 2.64484 -0.00044 -0.00041 0.00045 0.00003 2.64487 R35 2.61821 0.00015 -0.00006 0.00022 0.00016 2.61837 R36 2.04959 0.00006 0.00017 -0.00026 -0.00009 2.04950 R37 2.64464 -0.00037 -0.00026 0.00021 -0.00005 2.64459 R38 2.04841 -0.00001 0.00008 -0.00016 -0.00008 2.04834 R39 2.64344 -0.00026 -0.00023 0.00023 0.00000 2.64344 R40 2.61925 0.00018 -0.00003 0.00019 0.00016 2.61941 R41 2.04856 -0.00004 0.00006 -0.00015 -0.00009 2.04847 R42 2.04768 -0.00002 0.00004 -0.00009 -0.00005 2.04763 R43 2.63363 -0.00015 -0.00005 -0.00002 -0.00007 2.63355 R44 2.63536 0.00023 0.00010 -0.00004 0.00006 2.63543 R45 2.61846 -0.00010 0.00015 -0.00035 -0.00021 2.61826 R46 2.04398 0.00006 -0.00002 0.00008 0.00007 2.04405 R47 2.61806 -0.00014 0.00007 -0.00024 -0.00016 2.61790 R48 2.62717 0.00011 -0.00003 0.00013 0.00010 2.62727 R49 2.04699 -0.00003 0.00000 -0.00004 -0.00004 2.04696 R50 2.61576 -0.00008 -0.00011 0.00015 0.00004 2.61580 R51 2.04744 0.00002 0.00005 -0.00007 -0.00003 2.04741 A1 1.56274 -0.00030 -0.00053 0.00064 0.00011 1.56284 A2 1.86516 0.00002 0.00186 -0.00343 -0.00157 1.86359 A3 1.91171 0.00054 -0.00006 0.00088 0.00081 1.91252 A4 2.10663 -0.00022 -0.00089 0.00130 0.00041 2.10704 A5 2.26232 -0.00031 0.00080 -0.00189 -0.00109 2.26124 A6 1.78866 -0.00106 -0.00032 -0.00089 -0.00121 1.78745 A7 1.78654 -0.00064 0.00004 -0.00111 -0.00107 1.78547 A8 1.95859 0.00001 -0.00018 0.00037 0.00019 1.95878 A9 2.00882 0.00105 0.00035 0.00096 0.00131 2.01013 A10 2.12328 -0.00055 -0.00011 -0.00065 -0.00076 2.12252 A11 2.15106 -0.00051 -0.00024 -0.00032 -0.00055 2.15051 A12 1.92901 0.00012 0.00000 0.00016 0.00016 1.92917 A13 2.14354 0.00007 -0.00012 0.00044 0.00032 2.14386 A14 2.21062 -0.00019 0.00013 -0.00061 -0.00049 2.21013 A15 1.95471 0.00007 -0.00062 0.00122 0.00060 1.95531 A16 1.90709 -0.00006 0.00079 -0.00208 -0.00130 1.90579 A17 1.85549 -0.00002 -0.00003 0.00026 0.00024 1.85573 A18 1.92952 -0.00019 -0.00129 0.00167 0.00038 1.92990 A19 1.91739 0.00009 0.00082 -0.00100 -0.00018 1.91720 A20 1.89748 0.00012 0.00042 -0.00018 0.00025 1.89773 A21 1.91682 0.00016 0.00065 -0.00129 -0.00064 1.91618 A22 1.92878 -0.00043 -0.00170 0.00272 0.00103 1.92980 A23 1.86753 0.00006 0.00002 -0.00050 -0.00048 1.86705 A24 1.91608 0.00037 0.00027 0.00055 0.00082 1.91690 A25 1.90760 -0.00070 -0.00094 0.00039 -0.00055 1.90705 A26 1.92642 0.00052 0.00169 -0.00194 -0.00024 1.92618 A27 1.94212 0.00016 -0.00055 0.00074 0.00019 1.94231 A28 1.92764 -0.00008 -0.00204 0.00352 0.00148 1.92912 A29 1.88498 0.00000 0.00103 -0.00152 -0.00048 1.88450 A30 1.91693 -0.00032 -0.00030 -0.00061 -0.00090 1.91603 A31 1.90288 -0.00003 0.00102 -0.00187 -0.00085 1.90204 A32 1.88804 0.00029 0.00094 -0.00038 0.00055 1.88860 A33 1.92066 0.00008 -0.00068 0.00138 0.00071 1.92137 A34 1.92723 0.00006 0.00057 -0.00086 -0.00029 1.92694 A35 1.92808 -0.00006 -0.00004 -0.00010 -0.00014 1.92794 A36 1.89999 -0.00004 0.00025 -0.00046 -0.00020 1.89979 A37 1.89562 -0.00006 -0.00037 0.00044 0.00007 1.89569 A38 1.89155 0.00001 0.00027 -0.00042 -0.00015 1.89140 A39 1.98397 0.00031 0.00044 -0.00052 -0.00007 1.98390 A40 2.14022 0.00049 -0.00038 0.00129 0.00091 2.14113 A41 2.15892 -0.00080 -0.00003 -0.00088 -0.00091 2.15801 A42 1.92563 0.00022 0.00016 0.00004 0.00020 1.92583 A43 2.11245 -0.00010 0.00044 -0.00097 -0.00053 2.11192 A44 2.24483 -0.00011 -0.00060 0.00095 0.00034 2.24517 A45 1.99375 -0.00023 0.00011 -0.00055 -0.00044 1.99330 A46 2.08146 0.00012 -0.00012 0.00041 0.00029 2.08175 A47 2.20792 0.00011 0.00001 0.00014 0.00015 2.20807 A48 2.11391 0.00008 0.00035 -0.00055 -0.00020 2.11371 A49 2.09010 0.00010 -0.00005 0.00025 0.00020 2.09030 A50 2.07918 -0.00018 -0.00031 0.00031 0.00000 2.07918 A51 2.10643 0.00012 0.00018 -0.00017 0.00001 2.10644 A52 2.09922 -0.00013 -0.00051 0.00072 0.00021 2.09943 A53 2.07737 0.00001 0.00032 -0.00053 -0.00021 2.07716 A54 2.08865 0.00014 0.00044 -0.00063 -0.00019 2.08847 A55 2.10063 0.00007 0.00046 -0.00066 -0.00020 2.10043 A56 2.09386 -0.00021 -0.00090 0.00129 0.00039 2.09425 A57 2.09191 0.00010 0.00032 -0.00046 -0.00014 2.09178 A58 2.09427 0.00022 0.00060 -0.00083 -0.00022 2.09404 A59 2.09700 -0.00032 -0.00093 0.00129 0.00036 2.09736 A60 2.08921 0.00021 0.00070 -0.00099 -0.00029 2.08891 A61 2.09381 -0.00022 -0.00093 0.00134 0.00042 2.09423 A62 2.10016 0.00000 0.00023 -0.00035 -0.00012 2.10004 A63 2.10583 0.00004 -0.00009 0.00021 0.00012 2.10595 A64 2.08407 -0.00011 -0.00070 0.00110 0.00039 2.08446 A65 2.09327 0.00008 0.00079 -0.00130 -0.00051 2.09276 A66 2.09909 -0.00076 -0.00060 0.00009 -0.00051 2.09858 A67 2.13937 0.00068 0.00040 0.00003 0.00044 2.13981 A68 2.04431 0.00007 0.00009 -0.00007 0.00002 2.04433 A69 2.09345 0.00005 0.00024 -0.00040 -0.00016 2.09329 A70 2.08766 -0.00010 -0.00055 0.00084 0.00029 2.08795 A71 2.10203 0.00005 0.00030 -0.00042 -0.00012 2.10191 A72 2.07091 0.00005 0.00055 -0.00095 -0.00040 2.07051 A73 2.07586 -0.00003 -0.00003 0.00003 0.00000 2.07586 A74 2.13641 -0.00001 -0.00052 0.00092 0.00040 2.13681 A75 2.06353 0.00002 0.00035 -0.00065 -0.00029 2.06324 A76 2.09972 -0.00005 -0.00076 0.00132 0.00056 2.10029 A77 2.11993 0.00003 0.00040 -0.00067 -0.00027 2.11966 A78 2.08099 0.00006 0.00003 0.00005 0.00007 2.08106 A79 2.11961 0.00002 0.00042 -0.00074 -0.00032 2.11929 A80 2.08258 -0.00008 -0.00045 0.00070 0.00025 2.08283 A81 2.08432 0.00040 0.00050 -0.00045 0.00004 2.08437 A82 2.05116 -0.00023 -0.00031 0.00029 -0.00002 2.05114 A83 2.14766 -0.00018 -0.00020 0.00016 -0.00004 2.14762 A84 3.13802 0.00019 0.00182 0.00011 0.00193 3.13995 A85 3.14548 -0.00010 -0.00196 0.00184 -0.00012 3.14536 D1 0.00126 -0.00006 -0.00210 0.00328 0.00118 0.00245 D2 3.12969 -0.00011 0.00174 -0.00555 -0.00381 3.12588 D3 0.00687 0.00005 0.00141 -0.00189 -0.00048 0.00639 D4 -3.11144 0.00003 0.00153 -0.00246 -0.00093 -3.11237 D5 1.20811 0.00011 -0.01322 0.02142 0.00820 1.21631 D6 -0.90838 -0.00018 -0.01289 0.01981 0.00693 -0.90146 D7 -3.00638 -0.00060 -0.01398 0.02090 0.00692 -2.99946 D8 0.00635 0.00005 0.00070 -0.00071 -0.00001 0.00634 D9 3.07866 0.00003 -0.00128 0.00314 0.00186 3.08052 D10 -0.00824 -0.00005 -0.00060 0.00052 -0.00007 -0.00831 D11 3.13941 -0.00007 -0.00217 0.00323 0.00106 3.14046 D12 -3.07247 -0.00004 0.00171 -0.00396 -0.00225 -3.07473 D13 0.07517 -0.00006 0.00013 -0.00125 -0.00112 0.07405 D14 -1.60769 -0.00014 -0.00417 0.00707 0.00291 -1.60478 D15 2.53150 0.00010 -0.00266 0.00560 0.00294 2.53443 D16 0.48664 0.00001 -0.00354 0.00672 0.00318 0.48982 D17 1.44910 -0.00012 -0.00665 0.01195 0.00530 1.45440 D18 -0.69490 0.00012 -0.00514 0.01047 0.00533 -0.68957 D19 -2.73976 0.00002 -0.00602 0.01159 0.00557 -2.73419 D20 -0.00266 -0.00004 -0.00061 0.00070 0.00009 -0.00257 D21 3.13155 0.00000 -0.00024 0.00045 0.00021 3.13176 D22 -0.00206 0.00001 0.00027 -0.00039 -0.00013 -0.00218 D23 -3.13613 -0.00003 -0.00011 -0.00014 -0.00025 -3.13638 D24 0.00608 0.00002 0.00021 -0.00010 0.00011 0.00619 D25 3.14133 0.00004 0.00186 -0.00293 -0.00107 3.14026 D26 -0.00905 0.00005 0.00217 -0.00371 -0.00154 -0.01060 D27 -3.13731 0.00009 -0.00171 0.00520 0.00349 -3.13382 D28 0.01473 -0.00001 -0.00105 0.00223 0.00117 0.01591 D29 -3.13802 -0.00002 -0.00147 0.00256 0.00108 -3.13694 D30 0.92803 0.00009 0.00387 -0.00518 -0.00130 0.92673 D31 3.05213 -0.00010 0.00236 -0.00227 0.00009 3.05222 D32 -1.11576 0.00033 0.00402 -0.00406 -0.00004 -1.11580 D33 3.05926 -0.00008 0.00353 -0.00581 -0.00228 3.05698 D34 -1.09983 -0.00027 0.00202 -0.00290 -0.00089 -1.10071 D35 1.01547 0.00016 0.00368 -0.00470 -0.00102 1.01445 D36 -1.12975 0.00001 0.00376 -0.00562 -0.00185 -1.13160 D37 0.99435 -0.00018 0.00225 -0.00270 -0.00046 0.99389 D38 3.10964 0.00025 0.00391 -0.00450 -0.00059 3.10905 D39 -1.01679 -0.00014 -0.00543 -0.02812 -0.03355 -1.05034 D40 1.11701 -0.00049 -0.00760 -0.02594 -0.03354 1.08347 D41 -3.10473 -0.00019 -0.00701 -0.02531 -0.03232 -3.13705 D42 -3.13372 -0.00030 -0.00532 -0.02864 -0.03396 3.11551 D43 -0.99992 -0.00066 -0.00749 -0.02646 -0.03395 -1.03387 D44 1.06153 -0.00036 -0.00690 -0.02583 -0.03273 1.02880 D45 1.04554 -0.00001 -0.00541 -0.02824 -0.03365 1.01188 D46 -3.10386 -0.00036 -0.00757 -0.02607 -0.03364 -3.13750 D47 -1.04241 -0.00007 -0.00699 -0.02543 -0.03242 -1.07483 D48 -0.05257 0.00024 0.01219 0.00204 0.01423 -0.03834 D49 3.12090 0.00048 0.01592 0.00014 0.01605 3.13695 D50 2.02211 0.00009 0.01246 0.00044 0.01290 2.03502 D51 -1.08760 0.00033 0.01619 -0.00146 0.01473 -1.07288 D52 -2.15207 0.00043 0.01326 0.00015 0.01342 -2.13865 D53 1.02140 0.00067 0.01699 -0.00175 0.01524 1.03664 D54 1.00611 -0.00012 -0.00327 0.00589 0.00263 1.00874 D55 3.10405 -0.00009 -0.00302 0.00566 0.00265 3.10669 D56 -1.08694 -0.00007 -0.00234 0.00452 0.00218 -1.08476 D57 -1.13386 0.00010 -0.00010 0.00135 0.00124 -1.13262 D58 0.96407 0.00014 0.00014 0.00112 0.00126 0.96534 D59 3.05628 0.00015 0.00082 -0.00002 0.00080 3.05707 D60 3.08338 -0.00005 -0.00168 0.00328 0.00161 3.08499 D61 -1.10187 -0.00001 -0.00143 0.00305 0.00163 -1.10024 D62 0.99033 0.00001 -0.00075 0.00191 0.00116 0.99149 D63 2.37718 -0.00003 -0.00301 0.00150 -0.00151 2.37567 D64 -0.77891 -0.00008 0.00121 -0.00821 -0.00700 -0.78591 D65 -1.75749 -0.00010 -0.00527 0.00438 -0.00089 -1.75838 D66 1.36961 -0.00015 -0.00105 -0.00533 -0.00638 1.36323 D67 0.31761 -0.00015 -0.00365 0.00155 -0.00210 0.31550 D68 -2.83848 -0.00020 0.00057 -0.00816 -0.00759 -2.84607 D69 -0.01348 -0.00004 -0.00054 0.00027 -0.00026 -0.01375 D70 3.14023 -0.00002 -0.00008 -0.00008 -0.00017 3.14006 D71 3.10258 -0.00001 -0.00065 0.00087 0.00022 3.10280 D72 -0.02690 0.00001 -0.00019 0.00052 0.00032 -0.02658 D73 2.82529 0.00002 -0.00069 0.00190 0.00121 2.82650 D74 -0.31536 0.00002 -0.00105 0.00244 0.00138 -0.31397 D75 -0.32896 0.00000 -0.00117 0.00227 0.00110 -0.32786 D76 2.81357 0.00000 -0.00153 0.00280 0.00128 2.81485 D77 3.12956 0.00000 -0.00070 0.00125 0.00054 3.13010 D78 -0.03193 -0.00002 -0.00137 0.00221 0.00084 -0.03109 D79 -0.01296 0.00000 -0.00035 0.00072 0.00037 -0.01260 D80 3.10873 -0.00001 -0.00101 0.00168 0.00067 3.10940 D81 -3.13334 0.00001 0.00076 -0.00126 -0.00050 -3.13385 D82 0.00286 0.00001 0.00099 -0.00162 -0.00064 0.00222 D83 0.00917 0.00000 0.00041 -0.00074 -0.00033 0.00884 D84 -3.13782 0.00001 0.00063 -0.00110 -0.00046 -3.13828 D85 0.00757 -0.00001 -0.00005 -0.00004 -0.00009 0.00748 D86 3.13907 -0.00001 -0.00015 0.00012 -0.00003 3.13903 D87 -3.11437 0.00001 0.00062 -0.00100 -0.00039 -3.11476 D88 0.01712 0.00001 0.00051 -0.00084 -0.00033 0.01679 D89 3.13977 0.00001 0.00050 -0.00080 -0.00030 3.13948 D90 0.00173 0.00001 0.00039 -0.00062 -0.00023 0.00150 D91 0.00824 0.00001 0.00060 -0.00095 -0.00035 0.00788 D92 -3.12981 0.00001 0.00049 -0.00077 -0.00028 -3.13010 D93 3.13968 0.00000 -0.00044 0.00078 0.00033 3.14002 D94 0.00070 -0.00001 -0.00061 0.00094 0.00033 0.00103 D95 -0.00546 0.00000 -0.00033 0.00060 0.00026 -0.00519 D96 3.13875 -0.00001 -0.00050 0.00076 0.00026 3.13901 D97 -0.00006 0.00000 -0.00007 0.00009 0.00002 -0.00004 D98 -3.13623 -0.00001 -0.00029 0.00044 0.00015 -3.13608 D99 3.13891 0.00001 0.00010 -0.00008 0.00002 3.13893 D100 0.00274 0.00000 -0.00012 0.00027 0.00015 0.00289 D101 -3.10747 0.00003 0.00128 -0.00097 0.00031 -3.10716 D102 0.02404 0.00009 0.00086 0.00072 0.00159 0.02563 D103 0.00394 -0.00018 -0.00224 0.00084 -0.00141 0.00253 D104 3.13545 -0.00012 -0.00266 0.00253 -0.00013 3.13533 D105 -0.02708 0.00021 -0.00021 0.00234 0.00213 -0.02495 D106 3.10537 -0.00007 -0.00168 0.00142 -0.00026 3.10511 D107 -3.13774 0.00045 0.00343 0.00048 0.00391 -3.13383 D108 -0.00529 0.00017 0.00195 -0.00043 0.00152 -0.00377 D109 3.13935 0.00008 0.00099 -0.00052 0.00047 3.13982 D110 -0.00003 0.00007 0.00110 -0.00082 0.00029 0.00025 D111 0.00792 0.00002 0.00141 -0.00224 -0.00083 0.00709 D112 -3.13147 0.00000 0.00153 -0.00253 -0.00100 -3.13247 D113 3.14104 0.00006 0.00059 0.00003 0.00063 -3.14152 D114 -0.00061 -0.00004 -0.00036 0.00019 -0.00017 -0.00077 D115 -0.00277 0.00007 0.00048 0.00032 0.00080 -0.00197 D116 3.13877 -0.00002 -0.00048 0.00049 0.00001 3.13878 D117 0.00151 -0.00009 -0.00082 0.00011 -0.00071 0.00080 D118 -3.14008 -0.00015 -0.00110 -0.00035 -0.00145 -3.14153 D119 -3.14003 0.00001 0.00015 -0.00006 0.00009 -3.13994 D120 0.00156 -0.00005 -0.00013 -0.00052 -0.00065 0.00092 D121 3.13519 -0.00031 -0.00186 -0.00094 -0.00281 3.13238 D122 0.00258 -0.00004 -0.00041 -0.00005 -0.00046 0.00212 D123 -0.00640 -0.00024 -0.00159 -0.00050 -0.00209 -0.00849 D124 -3.13901 0.00002 -0.00015 0.00040 0.00026 -3.13875 Item Value Threshold Converged? Maximum Force 0.001084 0.000002 NO RMS Force 0.000248 0.000001 NO Maximum Displacement 0.170902 0.000006 NO RMS Displacement 0.044298 0.000004 NO Predicted change in Energy=-6.327632D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991643 7.917069 6.676513 2 9 0 -2.031828 10.790885 2.818734 3 9 0 2.406942 9.482517 -0.002042 4 8 0 1.071422 8.413535 4.467039 5 7 0 1.115548 11.177501 5.087401 6 7 0 2.118756 10.921886 5.957275 7 7 0 2.738682 12.515797 4.476847 8 7 0 -0.506013 7.362127 6.489582 9 7 0 3.787970 4.267668 11.980253 10 6 0 3.064081 11.748176 5.550843 11 6 0 1.506665 12.122564 4.213116 12 6 0 -0.113391 10.416434 5.132489 13 6 0 -0.069150 9.181453 4.190189 14 6 0 -1.366133 8.325892 4.375182 15 6 0 -1.374255 7.114756 3.431525 16 6 0 -1.493285 7.860901 5.802711 17 6 0 -2.206405 7.226005 8.040283 18 6 0 -0.886549 7.005237 7.766844 19 6 0 3.000334 4.735288 11.269312 20 6 0 0.114777 6.427765 8.682897 21 6 0 -0.102366 6.397384 10.065597 22 6 0 0.838219 5.840544 10.917102 23 6 0 2.021686 5.310953 10.390396 24 6 0 2.254656 5.345210 9.011508 25 6 0 1.304905 5.900686 8.168429 26 6 0 0.052794 9.655156 2.744651 27 6 0 1.183199 9.336236 1.994556 28 6 0 1.306011 9.803925 0.696152 29 6 0 0.337219 10.591023 0.095267 30 6 0 -0.796544 10.914800 0.831923 31 6 0 -0.917317 10.445140 2.128420 32 1 0 4.020568 11.804260 6.050482 33 1 0 0.868564 12.488667 3.421767 34 1 0 0.930801 8.006303 5.339012 35 1 0 -2.224588 8.961082 4.145348 36 1 0 -2.753833 7.004626 8.944215 37 1 0 -1.004354 6.827379 10.487222 38 1 0 0.665423 5.822116 11.987014 39 1 0 3.173433 4.936319 8.606890 40 1 0 1.479407 5.924463 7.099280 41 1 0 1.963760 8.730528 2.434825 42 1 0 0.469373 10.940435 -0.921480 43 1 0 -1.586457 11.526900 0.413325 44 1 0 -0.948304 11.067829 4.871675 45 1 0 -0.233746 10.089635 6.165614 46 1 0 -0.491469 6.496736 3.607024 47 1 0 -2.268010 6.508737 3.597256 48 1 0 -1.368913 7.442484 2.389496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.905357 0.000000 3 F 8.729172 5.419528 0.000000 4 O 4.651532 4.242507 4.785292 0.000000 5 N 5.479480 3.899012 5.517527 2.833074 0.000000 6 N 5.971801 5.205281 6.137450 3.099926 1.352201 7 N 7.669644 5.336892 5.419528 4.428138 2.190520 8 N 2.553676 5.249725 7.424455 2.772082 4.376373 9 N 9.349382 12.663169 13.140673 9.000902 10.119241 10 C 7.253709 5.860812 6.033206 4.033008 2.082602 11 C 6.632442 4.029715 5.054493 3.743102 1.345545 12 C 4.112805 3.028874 5.795488 2.420374 1.446218 13 C 4.039980 2.885007 4.878163 1.402586 2.488515 14 C 2.847024 2.990297 5.893553 2.440859 3.846774 15 C 3.713434 3.784421 5.629665 2.956425 5.044496 16 C 1.735443 4.216510 7.178898 2.944001 4.279896 17 C 1.718731 6.324826 9.542212 4.992239 5.947201 18 C 2.540015 6.334555 8.794293 4.087256 5.347484 19 C 8.192760 11.550116 12.244661 7.970014 9.125270 20 C 3.986658 7.617948 9.487555 4.757301 6.040622 21 C 4.705662 8.691530 10.824603 6.065187 7.008228 22 C 6.079670 9.915977 11.616908 6.948235 7.908566 23 C 6.761526 10.187772 11.205050 6.753901 7.959851 24 C 6.292083 9.294072 9.918900 5.609533 7.121221 25 C 4.975132 7.979165 8.988915 4.479868 6.113376 26 C 5.267740 2.375083 3.621621 2.354962 2.989224 27 C 6.431490 3.623765 2.346348 2.641409 3.600073 28 C 7.602288 4.076840 1.342693 4.025892 4.605004 29 C 7.845008 3.615191 2.349895 4.938917 5.086370 30 C 6.925610 2.342797 3.606835 4.791627 4.672708 31 C 5.601707 1.355806 4.064014 3.681255 3.663941 32 H 8.041969 6.935606 6.680368 4.764638 3.124019 33 H 6.811319 3.414437 4.808951 4.211941 2.134126 34 H 4.145170 4.783604 5.734550 0.972599 3.186524 35 H 2.843437 2.268312 6.238895 3.356631 4.117825 36 H 2.455927 7.237304 10.621161 6.054974 6.874591 37 H 4.433761 8.693146 11.345102 6.562571 7.250903 38 H 6.779703 10.771313 12.655785 7.964315 8.745708 39 H 7.114730 9.740300 9.765712 5.800677 7.454800 40 H 4.913196 7.371154 7.996802 3.645631 5.636884 41 H 6.573405 4.511894 2.588478 2.242018 3.707196 42 H 8.879688 4.501952 2.593272 5.981958 6.048173 43 H 7.364302 2.554616 4.505471 5.761072 5.410166 44 H 4.166528 2.337795 6.125684 3.359807 2.077992 45 H 3.547824 3.863477 6.736601 2.719914 2.041222 46 H 4.205945 4.629668 5.508270 2.618467 5.165615 47 H 3.462495 4.358747 6.607078 3.941647 5.955363 48 H 4.608362 3.440275 4.913071 3.348785 5.234653 6 7 8 9 10 6 N 0.000000 7 N 2.261974 0.000000 8 N 4.454733 6.414004 0.000000 9 N 9.129138 11.199721 7.626365 0.000000 10 C 1.319689 1.359630 5.732732 9.890366 0.000000 11 C 2.204172 1.319867 5.647559 11.279724 2.086917 12 C 2.432743 3.601598 3.365210 9.995990 3.470574 13 C 3.307361 4.368517 2.964456 9.985378 4.272773 14 C 4.624571 5.866442 2.477768 10.043459 5.720227 15 C 5.751068 6.868784 3.188534 10.384374 6.757138 16 C 4.737126 6.429270 1.302026 8.886225 5.995325 17 C 6.058505 8.070555 2.305328 7.759359 7.377355 18 C 5.257998 7.371068 1.379702 6.862816 6.558476 19 C 8.201763 10.331620 6.483870 1.159516 9.049063 20 C 5.625128 7.851106 2.463543 5.388035 6.842143 21 C 6.502523 8.760174 3.725795 4.830767 7.683772 22 C 7.215240 9.468244 4.870843 3.507886 8.285608 23 C 7.151542 9.348472 5.080643 2.595352 8.120696 24 C 6.359726 8.497926 4.248453 3.510784 7.323206 25 C 5.546531 7.709941 2.869453 4.833463 6.643764 26 C 4.024147 4.289261 4.426596 11.325764 4.617716 27 C 4.369519 4.323297 5.191897 11.497364 4.690666 28 C 5.439652 4.868311 6.542907 12.811761 5.517151 29 C 6.135673 5.354439 7.212771 13.897676 6.207906 30 C 5.896462 5.324141 6.686927 13.765442 6.153629 31 C 4.909701 4.813425 5.356666 12.544302 5.409475 32 H 2.098609 2.150778 6.357302 9.592524 1.080580 33 H 3.232118 2.147387 6.130445 12.221106 3.146679 34 H 3.208444 4.934298 1.950181 8.139219 4.312467 35 H 5.098281 6.113913 3.317467 10.934566 6.141117 36 H 6.928843 8.972073 3.347496 7.713861 8.237983 37 H 6.858514 9.082567 4.063917 5.634504 8.070578 38 H 8.029793 10.271630 5.828006 3.488073 9.071716 39 H 6.630220 8.642613 4.889362 3.493470 7.466778 40 H 5.165964 7.204763 2.525966 5.647861 6.230930 41 H 4.151353 4.370197 4.940987 10.693926 4.475095 42 H 7.073760 6.064112 8.287309 14.899450 7.019681 43 H 6.695523 6.016390 7.445373 14.675651 6.933293 44 H 3.256791 3.980750 4.067612 10.918167 4.125939 45 H 2.504059 4.192078 2.760141 9.158577 3.742240 46 H 5.649683 6.886186 3.009693 9.664022 6.633098 47 H 6.655020 7.869270 3.492629 10.581679 7.726540 48 H 6.082691 6.853311 4.190675 11.342642 6.941508 11 12 13 14 15 11 C 0.000000 12 C 2.526006 0.000000 13 C 3.336743 1.554048 0.000000 14 C 4.763817 2.552105 1.564727 0.000000 15 C 5.829985 3.922261 2.559317 1.535384 0.000000 16 C 5.448696 2.980613 2.524331 1.506726 2.488659 17 C 7.239502 4.797375 4.818180 3.917751 4.684602 18 C 6.674091 4.378797 4.265737 3.671171 4.364039 19 C 10.324379 8.923637 8.905285 8.915576 9.286000 20 C 7.372044 5.344805 5.272670 4.934814 5.501462 21 C 8.343752 6.363052 6.501735 6.139794 6.792881 22 C 9.211624 7.436805 7.565471 7.337086 7.909015 23 C 9.209890 7.633484 7.602298 7.533258 7.950598 24 C 8.337660 6.809680 6.584979 6.594701 6.887415 25 C 7.375430 5.623209 5.336465 5.234958 5.575852 26 C 3.218421 2.511758 1.526055 2.537504 2.993643 27 C 3.576347 3.562947 2.532418 3.631428 3.679732 28 C 4.217272 4.697973 3.806158 4.781234 4.679501 29 C 4.546416 5.060349 4.349760 5.133215 5.113140 30 C 4.265669 4.382914 3.848577 4.425106 4.640260 31 C 3.610457 3.109912 2.562652 3.120991 3.605320 32 H 3.130006 4.456276 5.202461 6.627384 7.612785 33 H 1.080481 2.860936 3.522420 4.819913 5.823165 34 H 4.306143 2.634714 1.923714 2.511376 3.121962 35 H 4.890993 2.747662 2.167137 1.092353 2.154421 36 H 8.168747 5.756876 5.877658 4.954545 5.683759 37 H 8.585371 6.507557 6.787407 6.303447 7.071228 38 H 10.041754 8.288475 8.521457 8.266565 8.889746 39 H 8.586354 7.273674 6.931288 7.071366 7.225750 40 H 6.837188 5.155878 4.633446 4.613531 4.797146 41 H 3.857092 3.799240 2.723483 3.875165 3.840114 42 H 5.370054 6.104484 5.432603 6.185430 6.081401 43 H 4.935649 5.066908 4.697663 5.098167 5.349914 44 H 2.751916 1.090605 2.189920 2.817677 4.228741 45 H 3.312715 1.090243 2.180410 2.756580 4.198322 46 H 6.000819 4.223034 2.779593 2.168159 1.091815 47 H 6.792828 4.719048 3.511405 2.172695 1.092484 48 H 5.787718 4.236121 2.820619 2.173331 1.092364 16 17 18 19 20 16 C 0.000000 17 C 2.432768 0.000000 18 C 2.226680 1.365843 0.000000 19 C 7.736006 6.613655 5.703316 0.000000 20 C 3.596555 2.537326 1.474884 4.228529 0.000000 21 C 4.716856 3.035703 2.503736 3.719978 1.399976 22 C 5.972833 4.411952 3.775640 2.453647 2.420716 23 C 6.316969 5.202615 4.267488 1.435840 2.792691 24 C 5.538243 4.937786 3.764578 2.454735 2.420536 25 C 4.155590 3.755288 2.486720 3.721304 1.399605 26 C 3.868003 6.248878 5.755593 10.274383 6.758895 27 C 4.882850 7.245226 6.560238 10.511508 7.371203 28 C 6.139084 8.539262 7.914206 11.847089 8.752462 29 C 6.586291 8.995368 8.556200 12.893452 9.546182 30 C 5.875413 8.219207 7.961527 12.709907 9.088552 31 C 4.528846 6.853809 6.604975 11.467620 7.756654 32 H 6.783365 7.980910 7.075049 8.845758 7.147832 33 H 5.715194 7.647335 7.213051 11.235804 8.061154 34 H 2.472317 4.212813 3.193628 7.081735 3.786719 35 H 2.119447 4.263959 4.327922 9.793263 5.699094 36 H 3.491595 1.079713 2.207477 6.608056 2.937683 37 H 4.822018 2.755238 2.728730 4.585416 2.160493 38 H 6.860194 5.078876 4.649541 2.673593 3.403999 39 H 6.180199 5.874212 4.633526 2.675606 3.403758 40 H 3.777271 4.020536 2.685417 4.595272 2.150202 41 H 4.904087 7.146679 6.287393 9.751133 6.910851 42 H 7.651817 10.063298 9.633861 13.911327 10.617626 43 H 6.518720 8.777956 8.660805 13.602099 9.863123 44 H 3.383522 5.136390 4.989035 9.829678 6.098011 45 H 2.585613 3.950461 3.536043 8.073168 4.457294 46 H 2.772295 4.809015 4.209366 8.602677 5.112414 47 H 2.700478 4.500974 4.420454 9.474229 5.616759 48 H 3.441015 5.716612 5.416616 10.260135 6.545066 21 22 23 24 25 21 C 0.000000 22 C 1.385579 0.000000 23 C 2.407784 1.399457 0.000000 24 C 2.788140 2.425477 1.398850 0.000000 25 C 2.413786 2.788658 2.408048 1.386132 0.000000 26 C 8.014574 9.053016 9.011440 7.918164 6.714253 27 C 8.685115 9.589093 9.348588 8.143336 7.066437 28 C 10.068493 10.972467 10.708752 9.482890 8.430315 29 C 10.825309 11.829208 11.692145 10.521144 9.386779 30 C 10.302896 11.407513 11.432844 10.355470 9.131361 31 C 8.946913 10.075968 10.161588 9.134965 7.878581 32 H 7.896457 8.329300 8.061850 7.321574 6.834670 33 H 9.065699 10.018907 10.070306 9.175806 8.131586 34 H 5.098692 5.984494 5.828501 4.724535 3.546714 35 H 6.791592 8.060719 8.387783 7.537749 6.165106 36 H 2.942196 4.260306 5.269302 5.276661 4.277135 37 H 1.084549 2.133943 3.386125 3.872428 3.401211 38 H 2.147621 1.083932 2.156368 3.406866 3.872557 39 H 3.872131 3.407041 2.155868 1.084002 2.147941 40 H 3.394804 3.872199 3.391446 2.143165 1.083557 41 H 8.242640 9.031493 8.659559 7.402550 6.427777 42 H 11.903027 12.895617 12.730250 11.539411 10.427062 43 H 11.030902 12.187822 12.296285 11.264820 10.007792 44 H 7.036014 8.189222 8.509920 7.755355 6.530307 45 H 5.372136 6.463785 6.765468 6.066368 4.891422 46 H 6.471046 7.458947 7.330496 6.170547 4.938487 47 H 6.822159 7.979680 8.122988 7.149994 5.833616 48 H 7.849771 8.953084 8.947290 7.834530 6.551528 26 27 28 29 30 26 C 0.000000 27 C 1.393617 0.000000 28 C 2.406041 1.385521 0.000000 29 C 2.824178 2.428471 1.385332 0.000000 30 C 2.442664 2.786209 2.381852 1.390292 0.000000 31 C 1.394608 2.379024 2.721349 2.393503 1.384222 32 H 5.593782 5.531034 6.327638 7.106588 7.157448 33 H 3.025351 3.474729 3.850737 3.866391 3.457880 34 H 3.196924 3.608021 4.992833 5.876222 5.635328 35 H 2.762274 4.047179 5.007241 5.061889 4.103060 36 H 7.303223 8.320721 9.609837 10.035972 9.215732 37 H 8.310312 9.121684 10.491075 11.133623 10.486896 38 H 10.024409 10.605015 11.989525 12.816545 12.349446 39 H 8.146880 8.187995 9.474209 10.605070 10.580788 40 H 5.908984 6.147044 7.488681 8.493384 8.328456 41 H 2.145395 1.081664 2.146578 3.403030 3.867767 42 H 3.907172 3.403860 2.146707 1.083202 2.162782 43 H 3.409641 3.869146 3.378610 2.162766 1.083445 44 H 2.742640 3.977377 4.910640 4.969304 4.045497 45 H 3.460327 4.469123 5.689244 6.117720 5.426407 46 H 3.318965 3.669786 4.758320 5.457321 5.226236 47 H 4.001627 4.740700 5.661121 5.976303 5.406077 48 H 2.653922 3.202429 3.949562 4.252960 3.848456 31 32 33 34 35 31 C 0.000000 32 H 6.450774 0.000000 33 H 3.006346 4.160972 0.000000 34 H 4.435242 4.947457 4.875581 0.000000 35 H 2.824780 7.121458 4.747105 3.506125 0.000000 36 H 7.852706 8.792195 8.584515 5.251416 5.209314 37 H 9.108531 8.348883 9.245466 5.624833 6.801545 38 H 11.003149 9.071133 10.855764 7.002644 8.927317 39 H 9.436733 7.377091 9.446475 5.013305 8.077296 40 H 7.133741 6.490723 7.548907 2.780930 5.627286 41 H 3.366658 5.172162 4.036969 3.166356 4.530044 42 H 3.386756 7.871812 4.628193 6.929343 6.070256 43 H 2.135299 7.955702 4.000355 6.556949 4.573688 44 H 2.813210 5.159614 2.724339 3.622483 2.568040 45 H 4.110059 4.588287 3.807773 2.525809 3.052631 46 H 4.237630 7.382329 6.147133 2.702115 3.060473 47 H 4.413289 8.579458 6.754883 3.938122 2.513223 48 H 3.047628 7.840562 5.615678 3.782357 2.474133 36 37 38 39 40 36 H 0.000000 37 H 2.339436 0.000000 38 H 4.727395 2.459286 0.000000 39 H 6.286825 4.956376 4.301162 0.000000 40 H 4.742453 4.296798 4.956106 2.473670 0.000000 41 H 8.222322 8.790493 10.069203 7.345319 5.464956 42 H 11.100071 12.216692 13.887578 11.582365 9.513818 43 H 9.725730 11.131385 13.098313 11.542392 9.246016 44 H 6.029522 7.036968 8.986082 8.278645 6.108209 45 H 4.856825 5.469227 7.273852 6.642693 4.599487 46 H 5.819094 6.907206 8.486327 6.392579 4.050642 47 H 5.391837 7.012132 8.914287 7.561629 5.162236 48 H 6.713723 8.129232 9.943665 8.097516 5.709587 41 42 43 44 45 41 H 0.000000 42 H 4.287384 0.000000 43 H 4.950778 2.520334 0.000000 44 H 4.458849 5.965457 4.527126 0.000000 45 H 4.538170 7.172526 6.081478 1.772494 0.000000 46 H 3.520231 6.416933 6.058157 4.764759 4.418339 47 H 4.918889 6.895809 5.981964 4.914375 4.853609 48 H 3.573209 5.155338 4.542579 4.413756 4.749218 46 47 48 46 H 0.000000 47 H 1.776607 0.000000 48 H 1.773901 1.771706 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2318037 0.0729066 0.0654318 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.3560863493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.3136637003 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.018149 -0.001452 0.000954 Rot= 1.000000 -0.000052 -0.000294 0.000468 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= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3638 3613. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3651 3501. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98530228 A.U. after 10 cycles NFock= 10 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 -0.000125593 0.000339808 -0.000093445 2 9 -0.000251636 0.000158470 0.000114613 3 9 -0.000571859 0.000165209 0.000280305 4 8 -0.000824702 0.000446990 -0.000143790 5 7 -0.000179693 -0.000676865 0.000522926 6 7 -0.000178556 -0.000423916 0.000239130 7 7 -0.000543471 -0.000084647 -0.000227253 8 7 -0.000241945 0.000366328 0.000430102 9 7 -0.000208226 0.000190748 -0.000218853 10 6 -0.000726992 0.000101866 -0.000469920 11 6 0.000925298 0.000584533 0.000120217 12 6 0.000647378 -0.000022575 -0.000069499 13 6 0.000456030 -0.000158937 0.000021023 14 6 0.000305634 0.000040182 0.000132591 15 6 -0.000058783 -0.000128681 0.000106100 16 6 0.000032907 -0.000248251 -0.000245529 17 6 0.000033741 -0.000077947 -0.000104499 18 6 0.000205845 -0.000055064 -0.000011195 19 6 0.000336348 -0.000356816 0.000406949 20 6 0.000132797 0.000001969 0.000008780 21 6 0.000234290 -0.000181713 -0.000343449 22 6 0.000116629 -0.000008202 -0.000472000 23 6 0.000111156 0.000011857 0.000084949 24 6 -0.000473712 0.000178317 0.000279917 25 6 -0.000260909 0.000097418 0.000123658 26 6 0.000060181 0.000067695 -0.000205954 27 6 -0.000068551 -0.000005718 0.000119792 28 6 0.000579593 -0.000110090 -0.000376396 29 6 0.000032595 -0.000072708 0.000008330 30 6 0.000022405 -0.000056274 0.000085822 31 6 0.000250883 0.000226359 -0.000101664 32 1 -0.000079049 -0.000010744 -0.000041346 33 1 0.000048786 -0.000021561 -0.000182863 34 1 0.000423642 -0.000362884 -0.000196889 35 1 -0.000092122 0.000123275 -0.000039458 36 1 0.000040157 -0.000036931 -0.000044968 37 1 -0.000076434 0.000103035 -0.000049275 38 1 0.000155232 -0.000064145 0.000033140 39 1 0.000033840 -0.000012111 0.000138488 40 1 -0.000121448 0.000102973 -0.000065576 41 1 -0.000003496 0.000075567 0.000080865 42 1 0.000074835 -0.000038339 0.000028455 43 1 -0.000066797 0.000003246 0.000047662 44 1 -0.000119191 0.000125438 -0.000202196 45 1 -0.000021210 -0.000131117 0.000352781 46 1 0.000088051 0.000083335 0.000015686 47 1 -0.000046656 -0.000150144 0.000024949 48 1 -0.000007224 -0.000098241 0.000098786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925298 RMS 0.000253652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001026932 RMS 0.000203058 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.08D-05 DEPred=-6.33D-05 R= 3.29D-01 Trust test= 3.29D-01 RLast= 1.09D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00259 0.00298 0.00417 0.00612 0.00799 Eigenvalues --- 0.01097 0.01105 0.01224 0.01512 0.01572 Eigenvalues --- 0.01634 0.01680 0.01731 0.01778 0.01797 Eigenvalues --- 0.02035 0.02107 0.02112 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02205 0.02212 0.02218 Eigenvalues --- 0.02221 0.02229 0.02242 0.02251 0.02260 Eigenvalues --- 0.02266 0.02272 0.02281 0.02375 0.02466 Eigenvalues --- 0.02527 0.02559 0.02598 0.04167 0.04557 Eigenvalues --- 0.04911 0.05365 0.05399 0.05598 0.05608 Eigenvalues --- 0.05872 0.06389 0.07349 0.09483 0.12572 Eigenvalues --- 0.15488 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16045 0.16265 0.16804 Eigenvalues --- 0.17608 0.18667 0.19975 0.21982 0.22229 Eigenvalues --- 0.22442 0.22722 0.23253 0.23523 0.23711 Eigenvalues --- 0.23742 0.24433 0.24644 0.24876 0.24994 Eigenvalues --- 0.24995 0.24999 0.25000 0.25000 0.25238 Eigenvalues --- 0.26326 0.27072 0.28380 0.28728 0.28960 Eigenvalues --- 0.30685 0.31129 0.33014 0.33517 0.34499 Eigenvalues --- 0.34538 0.34626 0.34760 0.34810 0.35000 Eigenvalues --- 0.35243 0.35413 0.35500 0.35505 0.35560 Eigenvalues --- 0.35569 0.35612 0.35803 0.35923 0.36011 Eigenvalues --- 0.36069 0.39567 0.40305 0.41984 0.42589 Eigenvalues --- 0.43128 0.43274 0.44695 0.45835 0.46543 Eigenvalues --- 0.46737 0.46821 0.46975 0.47157 0.47619 Eigenvalues --- 0.47948 0.48162 0.48392 0.49746 0.51963 Eigenvalues --- 0.52049 0.53657 0.54003 0.56372 0.59815 Eigenvalues --- 0.63249 0.64459 1.28406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.23368197D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38605 0.27342 0.24941 0.09111 Iteration 1 RMS(Cart)= 0.02624350 RMS(Int)= 0.00008911 Iteration 2 RMS(Cart)= 0.00021632 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27951 -0.00001 0.00092 -0.00110 -0.00019 3.27932 R2 3.24793 0.00013 0.00022 -0.00004 0.00018 3.24811 R3 2.56210 0.00031 0.00046 -0.00030 0.00016 2.56227 R4 2.53732 -0.00065 -0.00150 0.00122 -0.00027 2.53705 R5 2.65050 -0.00044 -0.00124 0.00101 -0.00023 2.65027 R6 1.83795 -0.00009 -0.00104 0.00109 0.00005 1.83799 R7 2.55529 -0.00049 -0.00001 -0.00043 -0.00043 2.55486 R8 2.54271 0.00051 0.00090 -0.00056 0.00035 2.54306 R9 2.73296 -0.00090 -0.00147 0.00076 -0.00071 2.73224 R10 2.49385 -0.00002 -0.00012 0.00011 -0.00001 2.49384 R11 2.56933 -0.00011 -0.00010 0.00001 -0.00009 2.56924 R12 2.49419 -0.00103 -0.00099 0.00033 -0.00066 2.49352 R13 2.46047 -0.00014 -0.00051 0.00050 -0.00001 2.46046 R14 2.60726 -0.00029 -0.00022 0.00001 -0.00021 2.60705 R15 2.19117 -0.00035 -0.00016 0.00007 -0.00009 2.19108 R16 2.04200 -0.00009 -0.00003 -0.00010 -0.00013 2.04187 R17 2.04181 0.00010 0.00017 -0.00009 0.00008 2.04189 R18 2.93672 -0.00042 -0.00007 -0.00043 -0.00050 2.93622 R19 2.06094 0.00021 0.00025 0.00005 0.00030 2.06124 R20 2.06026 0.00038 0.00035 -0.00009 0.00026 2.06052 R21 2.95691 -0.00020 -0.00057 0.00054 -0.00002 2.95688 R22 2.88383 0.00006 0.00052 -0.00071 -0.00019 2.88364 R23 2.90146 0.00008 -0.00007 0.00017 0.00010 2.90156 R24 2.84730 -0.00023 -0.00059 0.00037 -0.00022 2.84708 R25 2.06425 0.00015 0.00028 -0.00022 0.00006 2.06430 R26 2.06323 0.00003 -0.00007 0.00007 0.00000 2.06323 R27 2.06450 0.00013 0.00009 0.00006 0.00014 2.06464 R28 2.06427 -0.00012 0.00002 -0.00013 -0.00011 2.06416 R29 2.58107 0.00000 0.00007 -0.00006 0.00000 2.58107 R30 2.04036 -0.00005 -0.00002 -0.00004 -0.00006 2.04030 R31 2.78713 -0.00008 -0.00019 0.00017 -0.00002 2.78710 R32 2.71334 0.00027 0.00017 0.00009 0.00026 2.71360 R33 2.64557 -0.00038 -0.00032 0.00002 -0.00030 2.64527 R34 2.64487 -0.00049 -0.00031 -0.00010 -0.00041 2.64447 R35 2.61837 0.00009 -0.00013 0.00023 0.00010 2.61847 R36 2.04950 0.00009 0.00017 -0.00009 0.00008 2.04958 R37 2.64459 -0.00037 -0.00015 -0.00017 -0.00033 2.64426 R38 2.04834 0.00001 0.00010 -0.00010 -0.00001 2.04833 R39 2.64344 -0.00027 -0.00016 -0.00007 -0.00023 2.64321 R40 2.61941 0.00014 -0.00011 0.00026 0.00015 2.61956 R41 2.04847 -0.00002 0.00009 -0.00013 -0.00004 2.04843 R42 2.04763 0.00005 0.00006 -0.00003 0.00003 2.04765 R43 2.63355 -0.00014 -0.00001 -0.00014 -0.00015 2.63340 R44 2.63543 0.00010 0.00001 0.00008 0.00009 2.63552 R45 2.61826 0.00001 0.00022 -0.00026 -0.00005 2.61821 R46 2.04405 -0.00001 -0.00005 0.00007 0.00002 2.04407 R47 2.61790 -0.00010 0.00015 -0.00025 -0.00010 2.61779 R48 2.62727 0.00010 -0.00007 0.00017 0.00010 2.62737 R49 2.04696 -0.00003 0.00002 -0.00006 -0.00004 2.04692 R50 2.61580 -0.00011 -0.00010 0.00003 -0.00007 2.61573 R51 2.04741 0.00003 0.00005 -0.00002 0.00003 2.04744 A1 1.56284 -0.00016 -0.00039 0.00019 -0.00021 1.56263 A2 1.86359 0.00102 0.00219 -0.00060 0.00159 1.86518 A3 1.91252 0.00024 -0.00049 0.00116 0.00067 1.91319 A4 2.10704 -0.00011 -0.00090 0.00060 -0.00029 2.10674 A5 2.26124 -0.00013 0.00121 -0.00157 -0.00036 2.26088 A6 1.78745 -0.00063 0.00041 -0.00177 -0.00136 1.78609 A7 1.78547 -0.00025 0.00058 -0.00149 -0.00091 1.78456 A8 1.95878 0.00015 -0.00018 0.00042 0.00024 1.95902 A9 2.01013 0.00058 -0.00043 0.00189 0.00146 2.01159 A10 2.12252 -0.00030 0.00032 -0.00108 -0.00076 2.12176 A11 2.15051 -0.00029 0.00012 -0.00081 -0.00069 2.14982 A12 1.92917 0.00005 -0.00007 0.00021 0.00014 1.92931 A13 2.14386 0.00005 -0.00025 0.00049 0.00024 2.14410 A14 2.21013 -0.00010 0.00033 -0.00071 -0.00038 2.20975 A15 1.95531 -0.00008 -0.00069 0.00073 0.00004 1.95535 A16 1.90579 0.00004 0.00133 -0.00171 -0.00038 1.90541 A17 1.85573 0.00002 -0.00028 0.00031 0.00004 1.85577 A18 1.92990 -0.00008 -0.00104 0.00063 -0.00041 1.92949 A19 1.91720 0.00006 0.00058 -0.00034 0.00024 1.91744 A20 1.89773 0.00005 0.00015 0.00036 0.00051 1.89824 A21 1.91618 0.00037 0.00083 -0.00047 0.00037 1.91655 A22 1.92980 0.00002 -0.00152 0.00187 0.00035 1.93016 A23 1.86705 -0.00035 0.00019 -0.00105 -0.00086 1.86619 A24 1.91690 -0.00055 -0.00027 -0.00015 -0.00042 1.91648 A25 1.90705 -0.00005 -0.00025 -0.00029 -0.00054 1.90651 A26 1.92618 0.00057 0.00105 0.00005 0.00110 1.92728 A27 1.94231 0.00019 -0.00046 0.00092 0.00046 1.94277 A28 1.92912 -0.00023 -0.00195 0.00186 -0.00010 1.92902 A29 1.88450 0.00002 0.00083 -0.00080 0.00002 1.88452 A30 1.91603 0.00005 0.00036 -0.00073 -0.00037 1.91566 A31 1.90204 0.00008 0.00111 -0.00053 0.00059 1.90262 A32 1.88860 -0.00012 0.00017 -0.00079 -0.00062 1.88798 A33 1.92137 -0.00018 -0.00089 0.00059 -0.00030 1.92107 A34 1.92694 0.00011 0.00058 -0.00026 0.00032 1.92726 A35 1.92794 0.00011 0.00004 0.00007 0.00012 1.92806 A36 1.89979 0.00002 0.00030 -0.00032 -0.00002 1.89976 A37 1.89569 0.00000 -0.00030 0.00010 -0.00019 1.89549 A38 1.89140 -0.00005 0.00028 -0.00020 0.00008 1.89148 A39 1.98390 0.00003 0.00029 -0.00023 0.00006 1.98396 A40 2.14113 -0.00025 -0.00085 0.00079 -0.00005 2.14107 A41 2.15801 0.00022 0.00063 -0.00061 0.00003 2.15804 A42 1.92583 0.00009 -0.00001 0.00026 0.00025 1.92609 A43 2.11192 -0.00002 0.00061 -0.00071 -0.00010 2.11182 A44 2.24517 -0.00007 -0.00062 0.00049 -0.00013 2.24504 A45 1.99330 -0.00012 0.00030 -0.00065 -0.00035 1.99296 A46 2.08175 -0.00007 -0.00024 0.00028 0.00005 2.08180 A47 2.20807 0.00019 -0.00007 0.00036 0.00029 2.20836 A48 2.11371 0.00016 0.00036 -0.00016 0.00019 2.11390 A49 2.09030 -0.00002 -0.00014 0.00021 0.00007 2.09037 A50 2.07918 -0.00014 -0.00022 -0.00005 -0.00027 2.07891 A51 2.10644 0.00010 0.00012 0.00004 0.00016 2.10660 A52 2.09943 -0.00015 -0.00048 0.00019 -0.00029 2.09914 A53 2.07716 0.00005 0.00034 -0.00023 0.00012 2.07727 A54 2.08847 0.00018 0.00042 -0.00016 0.00026 2.08872 A55 2.10043 0.00009 0.00044 -0.00019 0.00025 2.10067 A56 2.09425 -0.00026 -0.00085 0.00035 -0.00050 2.09375 A57 2.09178 0.00015 0.00031 -0.00009 0.00021 2.09199 A58 2.09404 0.00024 0.00055 -0.00020 0.00035 2.09439 A59 2.09736 -0.00039 -0.00086 0.00029 -0.00056 2.09680 A60 2.08891 0.00027 0.00066 -0.00025 0.00040 2.08932 A61 2.09423 -0.00028 -0.00089 0.00038 -0.00051 2.09372 A62 2.10004 0.00001 0.00023 -0.00013 0.00011 2.10014 A63 2.10595 -0.00001 -0.00013 0.00013 0.00000 2.10595 A64 2.08446 -0.00016 -0.00071 0.00041 -0.00030 2.08416 A65 2.09276 0.00017 0.00084 -0.00054 0.00030 2.09306 A66 2.09858 -0.00028 -0.00009 -0.00060 -0.00068 2.09789 A67 2.13981 0.00020 -0.00003 0.00046 0.00044 2.14025 A68 2.04433 0.00009 0.00008 0.00008 0.00016 2.04449 A69 2.09329 0.00001 0.00024 -0.00025 -0.00001 2.09328 A70 2.08795 -0.00007 -0.00054 0.00039 -0.00015 2.08780 A71 2.10191 0.00006 0.00029 -0.00013 0.00016 2.10207 A72 2.07051 0.00011 0.00060 -0.00050 0.00010 2.07062 A73 2.07586 -0.00005 -0.00002 -0.00004 -0.00007 2.07579 A74 2.13681 -0.00005 -0.00058 0.00055 -0.00004 2.13677 A75 2.06324 0.00004 0.00042 -0.00039 0.00003 2.06327 A76 2.10029 -0.00011 -0.00085 0.00070 -0.00015 2.10013 A77 2.11966 0.00006 0.00043 -0.00031 0.00012 2.11978 A78 2.08106 0.00002 -0.00003 0.00009 0.00006 2.08112 A79 2.11929 0.00007 0.00048 -0.00037 0.00011 2.11940 A80 2.08283 -0.00009 -0.00045 0.00029 -0.00017 2.08266 A81 2.08437 0.00015 0.00029 -0.00001 0.00029 2.08466 A82 2.05114 -0.00004 -0.00017 0.00007 -0.00010 2.05104 A83 2.14762 -0.00011 -0.00012 -0.00008 -0.00020 2.14743 A84 3.13995 0.00002 -0.00017 0.00145 0.00127 3.14122 A85 3.14536 -0.00010 -0.00097 -0.00098 -0.00195 3.14341 D1 0.00245 -0.00016 -0.00192 -0.00070 -0.00262 -0.00018 D2 3.12588 0.00002 0.00323 -0.00356 -0.00032 3.12556 D3 0.00639 0.00013 0.00110 0.00109 0.00219 0.00859 D4 -3.11237 0.00007 0.00153 -0.00036 0.00117 -3.11120 D5 1.21631 -0.00001 -0.01370 0.01521 0.00152 1.21782 D6 -0.90146 0.00042 -0.01291 0.01449 0.00157 -0.89988 D7 -2.99946 -0.00007 -0.01343 0.01400 0.00057 -2.99888 D8 0.00634 0.00003 0.00045 0.00009 0.00053 0.00687 D9 3.08052 0.00002 -0.00191 0.00269 0.00078 3.08130 D10 -0.00831 -0.00002 -0.00036 -0.00008 -0.00044 -0.00874 D11 3.14046 -0.00009 -0.00206 0.00095 -0.00111 3.13936 D12 -3.07473 -0.00001 0.00240 -0.00311 -0.00071 -3.07544 D13 0.07405 -0.00008 0.00070 -0.00208 -0.00139 0.07266 D14 -1.60478 -0.00007 -0.00439 0.00401 -0.00038 -1.60516 D15 2.53443 0.00005 -0.00355 0.00393 0.00038 2.53482 D16 0.48982 -0.00003 -0.00425 0.00420 -0.00005 0.48977 D17 1.45440 -0.00007 -0.00738 0.00734 -0.00004 1.45436 D18 -0.68957 0.00005 -0.00653 0.00726 0.00072 -0.68885 D19 -2.73419 -0.00004 -0.00724 0.00753 0.00029 -2.73389 D20 -0.00257 -0.00004 -0.00041 -0.00008 -0.00049 -0.00306 D21 3.13176 0.00000 -0.00028 0.00029 0.00001 3.13178 D22 -0.00218 0.00003 0.00021 0.00004 0.00025 -0.00194 D23 -3.13638 -0.00001 0.00007 -0.00033 -0.00026 -3.13665 D24 0.00619 0.00000 0.00010 0.00002 0.00012 0.00631 D25 3.14026 0.00007 0.00188 -0.00105 0.00083 3.14109 D26 -0.01060 0.00014 0.00218 0.00011 0.00229 -0.00831 D27 -3.13382 -0.00003 -0.00302 0.00297 -0.00004 -3.13386 D28 0.01591 -0.00004 -0.00132 0.00077 -0.00055 0.01536 D29 -3.13694 -0.00006 -0.00155 0.00057 -0.00098 -3.13793 D30 0.92673 -0.00004 0.00178 -0.00553 -0.00375 0.92298 D31 3.05222 -0.00013 0.00025 -0.00360 -0.00335 3.04887 D32 -1.11580 0.00019 0.00122 -0.00383 -0.00260 -1.11841 D33 3.05698 -0.00010 0.00227 -0.00677 -0.00450 3.05248 D34 -1.10071 -0.00019 0.00074 -0.00484 -0.00410 -1.10481 D35 1.01445 0.00013 0.00171 -0.00507 -0.00336 1.01109 D36 -1.13160 -0.00005 0.00218 -0.00615 -0.00397 -1.13558 D37 0.99389 -0.00015 0.00065 -0.00422 -0.00357 0.99032 D38 3.10905 0.00018 0.00162 -0.00445 -0.00283 3.10622 D39 -1.05034 0.00041 0.01765 0.00363 0.02128 -1.02906 D40 1.08347 0.00045 0.01644 0.00461 0.02106 1.10452 D41 -3.13705 0.00019 0.01604 0.00423 0.02027 -3.11678 D42 3.11551 0.00030 0.01778 0.00309 0.02087 3.13638 D43 -1.03387 0.00034 0.01657 0.00408 0.02065 -1.01322 D44 1.02880 0.00007 0.01616 0.00370 0.01986 1.04866 D45 1.01188 0.00035 0.01759 0.00352 0.02112 1.03300 D46 -3.13750 0.00039 0.01638 0.00451 0.02089 -3.11660 D47 -1.07483 0.00013 0.01598 0.00413 0.02011 -1.05472 D48 -0.03834 0.00001 -0.00203 0.01269 0.01067 -0.02767 D49 3.13695 0.00009 -0.00087 0.01455 0.01368 -3.13255 D50 2.03502 0.00022 -0.00107 0.01139 0.01032 2.04534 D51 -1.07288 0.00030 0.00009 0.01325 0.01334 -1.05954 D52 -2.13865 -0.00014 -0.00090 0.01104 0.01014 -2.12851 D53 1.03664 -0.00005 0.00025 0.01290 0.01315 1.04979 D54 1.00874 -0.00015 -0.00361 0.00042 -0.00319 1.00555 D55 3.10669 -0.00017 -0.00344 0.00024 -0.00321 3.10349 D56 -1.08476 -0.00010 -0.00270 -0.00013 -0.00283 -1.08759 D57 -1.13262 -0.00002 -0.00107 -0.00204 -0.00312 -1.13573 D58 0.96534 -0.00005 -0.00091 -0.00223 -0.00314 0.96220 D59 3.05707 0.00003 -0.00016 -0.00260 -0.00276 3.05432 D60 3.08499 0.00004 -0.00216 -0.00034 -0.00250 3.08249 D61 -1.10024 0.00002 -0.00199 -0.00053 -0.00252 -1.10276 D62 0.99149 0.00009 -0.00125 -0.00090 -0.00214 0.98935 D63 2.37567 -0.00013 -0.00129 -0.00007 -0.00136 2.37431 D64 -0.78591 0.00007 0.00438 -0.00320 0.00118 -0.78473 D65 -1.75838 -0.00001 -0.00293 0.00184 -0.00109 -1.75947 D66 1.36323 0.00019 0.00273 -0.00129 0.00144 1.36467 D67 0.31550 0.00005 -0.00128 0.00032 -0.00096 0.31454 D68 -2.84607 0.00024 0.00439 -0.00282 0.00157 -2.84450 D69 -0.01375 -0.00008 -0.00015 -0.00128 -0.00143 -0.01517 D70 3.14006 -0.00006 0.00011 -0.00106 -0.00095 3.13911 D71 3.10280 -0.00001 -0.00060 0.00029 -0.00030 3.10250 D72 -0.02658 0.00001 -0.00034 0.00052 0.00017 -0.02641 D73 2.82650 0.00002 -0.00119 0.00195 0.00076 2.82726 D74 -0.31397 0.00002 -0.00154 0.00222 0.00069 -0.31329 D75 -0.32786 0.00000 -0.00145 0.00171 0.00025 -0.32761 D76 2.81485 0.00000 -0.00180 0.00199 0.00019 2.81503 D77 3.13010 -0.00001 -0.00079 0.00074 -0.00005 3.13005 D78 -0.03109 -0.00003 -0.00143 0.00099 -0.00044 -0.03152 D79 -0.01260 0.00000 -0.00045 0.00046 0.00002 -0.01258 D80 3.10940 -0.00003 -0.00108 0.00071 -0.00037 3.10903 D81 -3.13385 0.00001 0.00080 -0.00066 0.00014 -3.13370 D82 0.00222 0.00002 0.00103 -0.00076 0.00028 0.00250 D83 0.00884 0.00001 0.00047 -0.00039 0.00008 0.00892 D84 -3.13828 0.00002 0.00069 -0.00048 0.00021 -3.13807 D85 0.00748 -0.00001 0.00002 -0.00015 -0.00013 0.00735 D86 3.13903 -0.00001 -0.00010 -0.00011 -0.00020 3.13883 D87 -3.11476 0.00002 0.00066 -0.00040 0.00026 -3.11451 D88 0.01679 0.00001 0.00054 -0.00036 0.00018 0.01698 D89 3.13948 0.00001 0.00050 -0.00035 0.00015 3.13963 D90 0.00150 0.00001 0.00039 -0.00024 0.00015 0.00165 D91 0.00788 0.00002 0.00061 -0.00039 0.00022 0.00810 D92 -3.13010 0.00002 0.00050 -0.00028 0.00022 -3.12987 D93 3.14002 -0.00001 -0.00048 0.00042 -0.00006 3.13996 D94 0.00103 -0.00002 -0.00060 0.00037 -0.00023 0.00080 D95 -0.00519 -0.00001 -0.00038 0.00031 -0.00006 -0.00525 D96 3.13901 -0.00002 -0.00050 0.00026 -0.00024 3.13877 D97 -0.00004 0.00000 -0.00006 0.00000 -0.00006 -0.00010 D98 -3.13608 -0.00001 -0.00028 0.00009 -0.00019 -3.13627 D99 3.13893 0.00001 0.00006 0.00006 0.00012 3.13905 D100 0.00289 0.00000 -0.00016 0.00015 -0.00001 0.00288 D101 -3.10716 0.00000 0.00063 0.00015 0.00077 -3.10639 D102 0.02563 0.00000 -0.00052 0.00149 0.00097 0.02660 D103 0.00253 -0.00007 -0.00047 -0.00160 -0.00207 0.00046 D104 3.13533 -0.00008 -0.00162 -0.00026 -0.00188 3.13345 D105 -0.02495 -0.00001 -0.00151 0.00175 0.00024 -0.02471 D106 3.10511 -0.00001 -0.00090 0.00011 -0.00078 3.10432 D107 -3.13383 0.00008 -0.00039 0.00357 0.00318 -3.13065 D108 -0.00377 0.00008 0.00023 0.00193 0.00216 -0.00161 D109 3.13982 0.00003 0.00032 0.00051 0.00083 3.14065 D110 0.00025 0.00002 0.00048 0.00017 0.00064 0.00090 D111 0.00709 0.00004 0.00148 -0.00084 0.00064 0.00773 D112 -3.13247 0.00003 0.00164 -0.00119 0.00045 -3.13202 D113 -3.14152 0.00002 -0.00005 0.00070 0.00065 -3.14087 D114 -0.00077 -0.00001 -0.00014 -0.00015 -0.00029 -0.00107 D115 -0.00197 0.00003 -0.00021 0.00105 0.00084 -0.00113 D116 3.13878 0.00000 -0.00030 0.00020 -0.00010 3.13868 D117 0.00080 -0.00003 -0.00005 -0.00075 -0.00080 0.00000 D118 -3.14153 -0.00003 0.00025 -0.00143 -0.00118 3.14048 D119 -3.13994 0.00001 0.00005 0.00011 0.00016 -3.13979 D120 0.00092 0.00000 0.00034 -0.00057 -0.00022 0.00069 D121 3.13238 -0.00003 0.00064 -0.00236 -0.00172 3.13066 D122 0.00212 -0.00003 0.00003 -0.00076 -0.00073 0.00140 D123 -0.00849 -0.00002 0.00035 -0.00170 -0.00135 -0.00984 D124 -3.13875 -0.00003 -0.00026 -0.00009 -0.00035 -3.13911 Item Value Threshold Converged? Maximum Force 0.001027 0.000002 NO RMS Force 0.000203 0.000001 NO Maximum Displacement 0.104382 0.000006 NO RMS Displacement 0.026271 0.000004 NO Predicted change in Energy=-3.748579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.991728 7.907108 6.659514 2 9 0 -2.022347 10.818761 2.848891 3 9 0 2.373870 9.500891 -0.033502 4 8 0 1.078836 8.396300 4.435715 5 7 0 1.126108 11.149553 5.093608 6 7 0 2.132508 10.882251 5.955895 7 7 0 2.746756 12.494742 4.491775 8 7 0 -0.503874 7.358471 6.484505 9 7 0 3.782319 4.306027 12.004947 10 6 0 3.075654 11.713656 5.554883 11 6 0 1.513802 12.105058 4.228918 12 6 0 -0.103067 10.389372 5.134945 13 6 0 -0.064511 9.166320 4.177399 14 6 0 -1.359476 8.307597 4.361774 15 6 0 -1.360687 7.091327 3.424622 16 6 0 -1.490441 7.849448 5.791049 17 6 0 -2.209531 7.223726 8.029012 18 6 0 -0.887767 7.006510 7.762011 19 6 0 2.994149 4.766313 11.289900 20 6 0 0.112158 6.436943 8.684502 21 6 0 -0.110057 6.411619 10.066334 22 6 0 0.829346 5.862076 10.923951 23 6 0 2.016781 5.334602 10.404560 24 6 0 2.254638 5.363992 9.026519 25 6 0 1.306155 5.912254 8.177188 26 6 0 0.047467 9.658604 2.737378 27 6 0 1.167702 9.339259 1.972499 28 6 0 1.283220 9.823864 0.679668 29 6 0 0.317129 10.629258 0.099151 30 6 0 -0.805794 10.955166 0.851407 31 6 0 -0.919364 10.468647 2.142285 32 1 0 4.034342 11.763192 6.050832 33 1 0 0.872770 12.480574 3.444319 34 1 0 0.946205 7.976275 5.302885 35 1 0 -2.219132 8.939138 4.126302 36 1 0 -2.759707 7.004597 8.931783 37 1 0 -1.015239 6.840333 10.482487 38 1 0 0.652749 5.847669 11.993301 39 1 0 3.176645 4.956933 8.627493 40 1 0 1.484653 5.932346 7.108609 41 1 0 1.946091 8.719719 2.397117 42 1 0 0.443543 10.991567 -0.913782 43 1 0 -1.592693 11.582137 0.449434 44 1 0 -0.938284 11.044988 4.885254 45 1 0 -0.219208 10.050137 6.164686 46 1 0 -0.475043 6.478727 3.604674 47 1 0 -2.251653 6.481639 3.592393 48 1 0 -1.355356 7.413321 2.380867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.892675 0.000000 3 F 8.725035 5.419565 0.000000 4 O 4.664127 4.243073 4.782377 0.000000 5 N 5.470108 3.880844 5.528313 2.831159 0.000000 6 N 5.966938 5.188481 6.151364 3.098568 1.351973 7 N 7.660004 5.315292 5.438779 4.425192 2.190487 8 N 2.553634 5.243763 7.440147 2.789194 4.354738 9 N 9.350355 12.646866 13.186909 9.018449 10.082455 10 C 7.247285 5.840621 6.051353 4.030468 2.081277 11 C 6.620451 4.007916 5.068493 3.739899 1.345728 12 C 4.102475 3.015635 5.799781 2.420363 1.445842 13 C 4.039195 2.885934 4.877430 1.402463 2.488017 14 C 2.846795 3.005688 5.888996 2.441046 3.845833 15 C 3.713532 3.829233 5.631299 2.945596 5.043695 16 C 1.735343 4.213791 7.182308 2.955869 4.268893 17 C 1.718827 6.308167 9.549720 5.009997 5.929182 18 C 2.540320 6.321335 8.810802 4.106494 5.323615 19 C 8.193644 11.534644 12.289036 7.989061 9.090070 20 C 3.986987 7.603342 9.513501 4.777629 6.010933 21 C 4.706054 8.670135 10.849893 6.087389 6.978835 22 C 6.080147 9.894821 11.648704 6.970061 7.876445 23 C 6.762272 10.172448 11.244493 6.773541 7.925476 24 C 6.292417 9.284945 9.960528 5.626089 7.086190 25 C 4.975397 7.971417 9.024065 4.496752 6.080311 26 C 5.261900 2.375401 3.621436 2.354035 2.989685 27 C 6.428064 3.624003 2.346275 2.639034 3.608353 28 C 7.596558 4.077024 1.342549 4.023382 4.611400 29 C 7.835623 3.615263 2.349679 4.936810 5.086232 30 C 6.913976 2.342765 3.606693 4.790291 4.665437 31 C 5.591201 1.355893 4.063986 3.680658 3.654846 32 H 8.037756 6.915769 6.700320 4.762308 3.122603 33 H 6.796206 3.390850 4.819445 4.207924 2.134467 34 H 4.165637 4.786869 5.730594 0.972623 3.185256 35 H 2.842385 2.281115 6.222153 3.356635 4.124591 36 H 2.455925 7.217557 10.628331 6.073375 6.856516 37 H 4.433920 8.666830 11.364446 6.585563 7.224594 38 H 6.780323 10.746541 12.686697 7.987126 8.714345 39 H 7.115146 9.735645 9.813502 5.813867 7.419001 40 H 4.913182 7.370299 8.033366 3.657885 5.604287 41 H 6.573463 4.512048 2.588654 2.238886 3.721227 42 H 8.869599 4.502020 2.592908 5.979643 6.048107 43 H 7.350389 2.554357 4.505378 5.759953 5.398830 44 H 4.148604 2.318005 6.127704 3.359525 2.077513 45 H 3.538967 3.851830 6.741161 2.722028 2.041030 46 H 4.207852 4.669181 5.521422 2.604276 5.157250 47 H 3.462211 4.406359 6.607454 3.933100 5.954187 48 H 4.607424 3.501564 4.908589 3.333757 5.241762 6 7 8 9 10 6 N 0.000000 7 N 2.262979 0.000000 8 N 4.432490 6.396784 0.000000 9 N 9.086232 11.161325 7.626542 0.000000 10 C 1.319685 1.359584 5.713567 9.847622 0.000000 11 C 2.204655 1.319516 5.629278 11.244450 2.085848 12 C 2.432013 3.601075 3.341903 9.964950 3.469056 13 C 3.306715 4.368117 2.963797 9.984540 4.271653 14 C 4.622123 5.866023 2.477676 10.043341 5.717966 15 C 5.742896 6.870720 3.188789 10.384141 6.751671 16 C 4.727666 6.420335 1.302019 8.886526 5.986410 17 C 6.044495 8.053597 2.304978 7.760367 7.363013 18 C 5.235025 7.350162 1.379591 6.863295 6.537380 19 C 8.160805 10.295840 6.484387 1.159468 9.009031 20 C 5.593557 7.824129 2.463473 5.388528 6.813261 21 C 6.473898 8.731636 3.725738 4.831389 7.655948 22 C 7.182059 9.436186 4.870869 3.508545 8.253107 23 C 7.111992 9.314585 5.081003 2.595443 8.082878 24 C 6.316235 8.464849 4.248432 3.510574 7.283169 25 C 5.506167 7.680283 2.869308 4.833538 6.607864 26 C 4.025365 4.290425 4.431201 11.335212 4.618603 27 C 4.379397 4.335577 5.203449 11.524741 4.702288 28 C 5.447940 4.879312 6.554998 12.843440 5.527374 29 C 6.136861 5.355209 7.221138 13.919007 6.208897 30 C 5.890224 5.314432 6.690229 13.771829 6.145212 31 C 4.901899 4.802666 5.357303 12.544154 5.399634 32 H 2.098104 2.150280 6.339167 9.545905 1.080510 33 H 3.232583 2.146902 6.113413 12.189054 3.145686 34 H 3.205999 4.931168 1.969933 8.150576 4.308836 35 H 5.104887 6.118491 3.316887 10.934174 6.146019 36 H 6.915626 8.954133 3.347115 7.715227 8.223754 37 H 6.836333 9.056135 4.063720 5.635348 8.047730 38 H 7.999186 10.239206 5.828133 3.488697 9.040658 39 H 6.583088 8.608572 4.889377 3.492523 7.423235 40 H 5.123478 7.176752 2.525387 5.647858 6.194263 41 H 4.168477 4.390838 4.956013 10.731393 4.495672 42 H 7.075099 6.065013 8.296484 14.924390 7.020901 43 H 6.684914 6.000349 7.446271 14.675231 6.919276 44 H 3.256151 3.979464 4.041871 10.880612 4.123981 45 H 2.503314 4.191858 2.725506 9.116779 3.741026 46 H 5.631925 6.881814 3.011346 9.664902 6.619308 47 H 6.646232 7.870857 3.491114 10.578902 7.720464 48 H 6.081077 6.863242 4.191405 11.343451 6.942702 11 12 13 14 15 11 C 0.000000 12 C 2.525615 0.000000 13 C 3.336152 1.553782 0.000000 14 C 4.763832 2.551499 1.564715 0.000000 15 C 5.834987 3.922233 2.559754 1.535437 0.000000 16 C 5.438377 2.967573 2.524142 1.506611 2.488285 17 C 7.220202 4.778506 4.817644 3.917397 4.683852 18 C 6.651726 4.354421 4.265204 3.671096 4.363919 19 C 10.291068 8.893538 8.905231 8.915923 9.286167 20 C 7.344683 5.316707 5.272067 4.934676 5.501257 21 C 8.314300 6.335706 6.501539 6.139852 6.792527 22 C 9.179693 7.407995 7.565248 7.337144 7.908682 23 C 9.177724 7.603506 7.602064 7.533464 7.950655 24 C 8.307092 6.779201 6.584080 6.594427 6.887344 25 C 7.347297 5.593365 5.335352 5.234562 5.575764 26 C 3.218690 2.510978 1.525957 2.538380 3.007675 27 C 3.586203 3.566322 2.531766 3.627615 3.681658 28 C 4.225422 4.700116 3.805637 4.779207 4.689539 29 C 4.545876 5.058986 4.349477 5.135278 5.137195 30 C 4.255627 4.377516 3.848597 4.431576 4.675317 31 C 3.598913 3.103005 2.562912 3.128893 3.639429 32 H 3.128796 4.454704 5.201355 6.624751 7.604580 33 H 1.080523 2.860700 3.521390 4.820622 5.833756 34 H 4.303768 2.636705 1.924700 2.512295 3.103668 35 H 4.895750 2.756496 2.167166 1.092382 2.154921 36 H 8.148283 5.738502 5.877184 4.954133 5.682746 37 H 8.556898 6.482587 6.787358 6.303529 7.070770 38 H 10.009094 8.260470 8.521515 8.266831 8.889481 39 H 8.556178 7.243327 6.930178 7.071046 7.225848 40 H 6.811449 5.126528 4.631467 4.612590 4.796974 41 H 3.873357 3.805588 2.722385 3.867363 3.826513 42 H 5.369608 6.103157 5.432290 6.187574 6.106461 43 H 4.920189 5.059218 4.697791 5.107192 5.391933 44 H 2.750864 1.090764 2.189505 2.818643 4.235954 45 H 3.312585 1.090383 2.180452 2.754478 4.191119 46 H 6.000065 4.215832 2.778435 2.167991 1.091816 47 H 6.797548 4.718714 3.511884 2.173027 1.092560 48 H 5.801703 4.243826 2.822555 2.173417 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432508 0.000000 18 C 2.226758 1.365845 0.000000 19 C 7.736578 6.614421 5.703838 0.000000 20 C 3.596605 2.537505 1.474872 4.229064 0.000000 21 C 4.717083 3.036115 2.503724 3.720247 1.399815 22 C 5.973085 4.412430 3.775722 2.453770 2.420736 23 C 6.317400 5.203243 4.267874 1.435976 2.793089 24 C 5.538174 4.937858 3.764513 2.454994 2.420418 25 C 4.155397 3.755258 2.486577 3.721758 1.399391 26 C 3.868218 6.246924 5.758055 10.284118 6.763991 27 C 4.885344 7.250001 6.571538 10.538582 7.388409 28 C 6.141476 8.542417 7.925292 11.877842 8.770404 29 C 6.587288 8.992461 8.561279 12.914079 9.556452 30 C 5.874886 8.210489 7.959588 12.716274 9.089244 31 C 4.527672 6.844530 6.600660 11.467828 7.753663 32 H 6.775552 7.969058 7.055587 8.802622 7.119598 33 H 5.704318 7.625906 7.190781 11.205500 8.035144 34 H 2.488299 4.237542 3.217327 7.095230 3.807954 35 H 2.118914 4.263083 4.327350 9.793259 5.698516 36 H 3.491278 1.079679 2.207381 6.608895 2.937854 37 H 4.822211 2.755516 2.728526 4.585702 2.160207 38 H 6.860635 5.079544 4.649723 2.673249 3.404061 39 H 6.180109 5.874302 4.633495 2.675454 3.403639 40 H 3.776563 4.020174 2.684984 4.595803 2.149837 41 H 4.907739 7.157194 6.304595 9.788230 6.935820 42 H 7.652971 10.060268 9.639629 13.935181 10.629275 43 H 6.517382 8.765057 8.654886 13.601849 9.858797 44 H 3.367019 5.108946 4.958587 9.793125 6.063975 45 H 2.568787 3.927556 3.501725 8.031954 4.417516 46 H 2.773111 4.810221 4.210979 8.604089 5.113824 47 H 2.698969 4.498450 4.418302 9.471663 5.614194 48 H 3.440610 5.715514 5.416719 10.261370 6.545435 21 22 23 24 25 21 C 0.000000 22 C 1.385634 0.000000 23 C 2.407863 1.399285 0.000000 24 C 2.787566 2.424829 1.398728 0.000000 25 C 2.413275 2.788292 2.408290 1.386209 0.000000 26 C 8.017564 9.057866 9.020026 7.928971 6.723910 27 C 8.701374 9.609047 9.373253 8.169661 7.089548 28 C 10.084351 10.993048 10.736159 9.513360 8.456597 29 C 10.831238 11.839117 11.709982 10.543949 9.406540 30 C 10.297706 11.404797 11.437675 10.366288 9.141026 31 C 8.938960 10.069565 10.160933 9.139172 7.882494 32 H 7.870173 8.297135 8.021987 7.278173 6.796901 33 H 9.035998 9.987557 10.040849 9.149659 8.107447 34 H 5.123894 6.006653 5.843942 4.733019 3.556876 35 H 6.791210 8.060370 8.387620 7.537136 6.164361 36 H 2.942699 4.260915 5.269990 5.276763 4.277132 37 H 1.084588 2.134097 3.386213 3.871888 3.400676 38 H 2.147816 1.083929 2.155903 3.406140 3.872187 39 H 3.871535 3.406291 2.155432 1.083981 2.148056 40 H 3.394251 3.871847 3.391718 2.143427 1.083571 41 H 8.268734 9.062017 8.693858 7.436738 6.457600 42 H 11.909885 12.907070 12.750734 11.565433 10.449367 43 H 11.018949 12.177885 12.294899 11.270921 10.013445 44 H 6.999833 8.151868 8.473704 7.721304 6.497638 45 H 5.336065 6.425724 6.724021 6.022454 4.847574 46 H 6.472308 7.460128 7.331893 6.171725 4.939781 47 H 6.819329 7.976727 8.120397 7.147413 5.831170 48 H 7.849878 8.953411 8.948298 7.835591 6.552418 26 27 28 29 30 26 C 0.000000 27 C 1.393537 0.000000 28 C 2.405944 1.385496 0.000000 29 C 2.824027 2.428375 1.385277 0.000000 30 C 2.442543 2.786160 2.381873 1.390345 0.000000 31 C 1.394656 2.379114 2.721464 2.393555 1.384184 32 H 5.594948 5.543092 6.338697 7.108164 7.149395 33 H 3.023973 3.481537 3.856148 3.863452 3.444945 34 H 3.196840 3.605309 4.990120 5.874769 5.635508 35 H 2.753944 4.033559 4.992844 5.050452 4.097173 36 H 7.300317 8.325072 9.612020 10.030976 9.204197 37 H 8.310157 9.133989 10.501411 11.133051 10.475372 38 H 10.028046 10.624163 12.008577 12.823691 12.343244 39 H 8.160326 8.217638 9.509994 10.634130 10.597459 40 H 5.920993 6.171478 7.517697 8.518017 8.344306 41 H 2.145240 1.081674 2.146663 3.403014 3.867727 42 H 3.906999 3.403697 2.146549 1.083181 2.162882 43 H 3.409515 3.869110 3.378670 2.162891 1.083460 44 H 2.739916 3.978546 4.910518 4.965448 4.037022 45 H 3.459892 4.472504 5.691565 6.116678 5.421632 46 H 3.337189 3.680387 4.778817 5.490277 5.265774 47 H 4.013740 4.741522 5.670076 6.000343 5.442054 48 H 2.671387 3.200285 3.958141 4.283187 3.896914 31 32 33 34 35 31 C 0.000000 32 H 6.441412 0.000000 33 H 2.992473 4.159818 0.000000 34 H 4.436401 4.943354 4.873230 0.000000 35 H 2.822254 7.126362 4.750445 3.511525 0.000000 36 H 7.841160 8.780843 8.561161 5.277011 5.208390 37 H 9.095759 8.329008 9.214809 5.653839 6.801135 38 H 10.993976 9.041102 10.822612 7.027001 8.927181 39 H 9.445327 7.328027 9.422224 5.014410 8.076700 40 H 7.142948 6.451246 7.528660 2.779966 5.626098 41 H 3.366677 5.193569 4.048788 3.161641 4.515230 42 H 3.386813 7.873697 4.625411 6.927598 6.058444 43 H 2.135176 7.941786 3.981838 6.557761 4.571348 44 H 2.802929 5.157654 2.723439 3.625288 2.578989 45 H 4.104276 4.586961 3.807866 2.530176 3.064151 46 H 4.272641 7.365039 6.153412 2.673297 3.060647 47 H 4.446801 8.570441 6.765440 3.922501 2.515038 48 H 3.095485 7.838295 5.636714 3.761953 2.474019 36 37 38 39 40 36 H 0.000000 37 H 2.339837 0.000000 38 H 4.728238 2.459700 0.000000 39 H 6.286955 4.955813 4.300247 0.000000 40 H 4.742181 4.296155 4.955749 2.474121 0.000000 41 H 8.233349 8.813329 10.099909 7.381762 5.493681 42 H 11.094679 12.216208 13.895908 11.615618 9.541404 43 H 9.709070 11.112169 13.083845 11.555109 9.259309 44 H 6.001395 7.001005 8.948064 8.246296 6.078902 45 H 4.835935 5.438742 7.238356 6.598330 4.555254 46 H 5.820165 6.908464 8.487591 6.393699 4.051728 47 H 5.388942 7.009335 8.911382 7.559324 5.159988 48 H 6.712210 8.128975 9.943975 8.098963 5.710559 41 42 43 44 45 41 H 0.000000 42 H 4.287307 0.000000 43 H 4.950747 2.520593 0.000000 44 H 4.462883 5.961638 4.515892 0.000000 45 H 4.544569 7.171488 6.074338 1.773061 0.000000 46 H 3.513136 6.451819 6.103235 4.764999 4.401599 47 H 4.904971 6.921643 6.027230 4.921441 4.845792 48 H 3.550562 5.186000 4.600630 4.431130 4.749833 46 47 48 46 H 0.000000 47 H 1.776655 0.000000 48 H 1.773730 1.771771 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329027 0.0729380 0.0653994 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.9859756341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3125.9435511684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.006644 0.000493 0.002547 Rot= 1.000000 0.000113 -0.000092 0.000088 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3603 3436. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2374 78. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98532884 A.U. after 10 cycles NFock= 10 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 -0.000140440 0.000107622 -0.000050661 2 9 -0.000329480 -0.000115533 0.000043618 3 9 -0.000454777 0.000143321 0.000236957 4 8 -0.000811075 -0.000289184 0.000588594 5 7 -0.000489318 -0.000635950 0.000175951 6 7 -0.000067174 0.000052972 -0.000111532 7 7 -0.000394845 -0.000248992 0.000039886 8 7 0.000005032 0.000107998 -0.000262223 9 7 -0.000198577 0.000094078 -0.000125306 10 6 0.000066663 0.000086329 -0.000085144 11 6 0.000476924 0.000406290 0.000052281 12 6 0.000432917 0.000182768 0.000177354 13 6 0.000214664 0.000009459 0.000095609 14 6 0.000269168 0.000054826 0.000059588 15 6 -0.000008000 -0.000005688 0.000043959 16 6 0.000186461 -0.000222498 0.000049996 17 6 -0.000027409 0.000078203 0.000012489 18 6 0.000151778 -0.000070748 -0.000146829 19 6 0.000316391 -0.000164945 0.000196390 20 6 0.000053372 0.000006946 -0.000004260 21 6 0.000171955 -0.000128692 -0.000171622 22 6 0.000000905 0.000027562 -0.000339679 23 6 0.000069933 -0.000043342 0.000112166 24 6 -0.000349467 0.000135306 0.000128159 25 6 -0.000092572 0.000026256 0.000096559 26 6 0.000059900 0.000028888 -0.000149028 27 6 -0.000076662 -0.000101836 -0.000040132 28 6 0.000484459 -0.000126977 -0.000363106 29 6 -0.000011231 -0.000004506 0.000042902 30 6 0.000029329 -0.000035051 0.000038583 31 6 0.000178389 0.000059095 -0.000116845 32 1 -0.000000660 0.000009342 -0.000004909 33 1 0.000002359 -0.000032461 -0.000113782 34 1 0.000265015 0.000281303 -0.000214818 35 1 -0.000103776 0.000242678 -0.000119365 36 1 0.000028790 -0.000010540 -0.000006427 37 1 -0.000055723 0.000071580 -0.000028546 38 1 0.000095542 -0.000042783 0.000035105 39 1 0.000037173 -0.000014078 0.000082670 40 1 -0.000077794 0.000064074 -0.000022732 41 1 -0.000022238 0.000085046 0.000030685 42 1 0.000057124 -0.000030329 0.000012009 43 1 -0.000049035 0.000002618 0.000039360 44 1 -0.000010037 -0.000027811 -0.000056088 45 1 0.000066838 -0.000016511 0.000136949 46 1 0.000014073 0.000054479 -0.000008393 47 1 -0.000024171 -0.000064955 0.000008297 48 1 0.000059311 0.000014372 0.000005314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811075 RMS 0.000185634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000550363 RMS 0.000128811 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.66D-05 DEPred=-3.75D-05 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5227D-01 2.1230D-01 Trust test= 7.08D-01 RLast= 7.08D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00263 0.00299 0.00606 0.00706 0.00885 Eigenvalues --- 0.01099 0.01111 0.01283 0.01539 0.01606 Eigenvalues --- 0.01653 0.01682 0.01734 0.01797 0.01945 Eigenvalues --- 0.02044 0.02107 0.02113 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02203 0.02208 0.02217 Eigenvalues --- 0.02221 0.02228 0.02242 0.02251 0.02260 Eigenvalues --- 0.02263 0.02272 0.02279 0.02377 0.02464 Eigenvalues --- 0.02525 0.02561 0.02954 0.04208 0.04536 Eigenvalues --- 0.05035 0.05368 0.05425 0.05598 0.05624 Eigenvalues --- 0.05874 0.06541 0.07688 0.09482 0.12628 Eigenvalues --- 0.15648 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16054 0.16374 0.17189 Eigenvalues --- 0.17698 0.18757 0.20581 0.22001 0.22214 Eigenvalues --- 0.22489 0.22748 0.23131 0.23509 0.23717 Eigenvalues --- 0.23842 0.24297 0.24630 0.24933 0.24994 Eigenvalues --- 0.24996 0.25000 0.25000 0.25045 0.25717 Eigenvalues --- 0.26243 0.26715 0.27855 0.28923 0.29214 Eigenvalues --- 0.30825 0.31017 0.32988 0.34488 0.34535 Eigenvalues --- 0.34615 0.34638 0.34740 0.34919 0.35127 Eigenvalues --- 0.35402 0.35480 0.35504 0.35557 0.35568 Eigenvalues --- 0.35609 0.35666 0.35852 0.35937 0.36043 Eigenvalues --- 0.36704 0.39952 0.40380 0.42016 0.42586 Eigenvalues --- 0.43237 0.43267 0.45150 0.45835 0.46394 Eigenvalues --- 0.46790 0.46858 0.46957 0.47167 0.47595 Eigenvalues --- 0.47948 0.48055 0.48248 0.49925 0.51958 Eigenvalues --- 0.52974 0.53674 0.54026 0.56844 0.59517 Eigenvalues --- 0.62930 0.64418 1.28471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.40425812D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.44374 0.18177 0.10761 0.12165 0.14523 Iteration 1 RMS(Cart)= 0.00779705 RMS(Int)= 0.00001627 Iteration 2 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27932 0.00001 0.00078 -0.00059 0.00019 3.27951 R2 3.24811 0.00006 0.00013 0.00010 0.00023 3.24834 R3 2.56227 0.00026 0.00032 0.00007 0.00038 2.56265 R4 2.53705 -0.00053 -0.00111 0.00022 -0.00089 2.53616 R5 2.65027 -0.00037 -0.00093 0.00016 -0.00076 2.64951 R6 1.83799 -0.00035 -0.00085 0.00031 -0.00054 1.83745 R7 2.55486 -0.00010 0.00011 -0.00033 -0.00023 2.55463 R8 2.54306 0.00027 0.00065 -0.00007 0.00059 2.54365 R9 2.73224 -0.00054 -0.00089 -0.00032 -0.00121 2.73103 R10 2.49384 0.00003 -0.00010 0.00008 -0.00002 2.49382 R11 2.56924 -0.00013 -0.00005 -0.00012 -0.00017 2.56908 R12 2.49352 -0.00040 -0.00062 -0.00017 -0.00080 2.49273 R13 2.46046 -0.00028 -0.00039 0.00006 -0.00033 2.46013 R14 2.60705 -0.00019 -0.00009 -0.00021 -0.00030 2.60675 R15 2.19108 -0.00025 -0.00010 -0.00006 -0.00016 2.19092 R16 2.04187 0.00000 0.00000 -0.00007 -0.00006 2.04180 R17 2.04189 0.00007 0.00010 0.00005 0.00015 2.04205 R18 2.93622 -0.00005 0.00022 -0.00048 -0.00026 2.93596 R19 2.06124 0.00000 0.00010 0.00008 0.00019 2.06143 R20 2.06052 0.00013 0.00013 0.00020 0.00033 2.06085 R21 2.95688 -0.00055 -0.00028 -0.00069 -0.00097 2.95592 R22 2.88364 0.00017 0.00036 -0.00007 0.00029 2.88393 R23 2.90156 -0.00003 -0.00011 0.00008 -0.00002 2.90153 R24 2.84708 -0.00044 -0.00030 -0.00049 -0.00079 2.84630 R25 2.06430 0.00025 0.00021 0.00017 0.00038 2.06468 R26 2.06323 -0.00002 -0.00007 0.00003 -0.00005 2.06319 R27 2.06464 0.00006 0.00002 0.00012 0.00014 2.06478 R28 2.06416 0.00000 0.00007 -0.00010 -0.00003 2.06413 R29 2.58107 0.00012 0.00004 0.00008 0.00012 2.58119 R30 2.04030 -0.00002 0.00000 -0.00005 -0.00005 2.04025 R31 2.78710 -0.00006 -0.00012 0.00000 -0.00012 2.78698 R32 2.71360 0.00015 0.00004 0.00025 0.00029 2.71389 R33 2.64527 -0.00022 -0.00015 -0.00024 -0.00040 2.64487 R34 2.64447 -0.00028 -0.00010 -0.00037 -0.00048 2.64399 R35 2.61847 0.00000 -0.00014 0.00014 0.00001 2.61848 R36 2.04958 0.00006 0.00011 0.00004 0.00015 2.04972 R37 2.64426 -0.00019 -0.00002 -0.00031 -0.00032 2.64394 R38 2.04833 0.00002 0.00008 -0.00003 0.00005 2.04838 R39 2.64321 -0.00015 -0.00006 -0.00021 -0.00026 2.64295 R40 2.61956 0.00003 -0.00014 0.00019 0.00005 2.61961 R41 2.04843 0.00001 0.00008 -0.00007 0.00002 2.04844 R42 2.04765 0.00001 0.00003 0.00000 0.00004 2.04769 R43 2.63340 0.00000 0.00002 -0.00008 -0.00006 2.63334 R44 2.63552 0.00004 -0.00005 0.00011 0.00006 2.63558 R45 2.61821 0.00006 0.00019 -0.00009 0.00009 2.61830 R46 2.04407 -0.00005 -0.00003 -0.00003 -0.00006 2.04401 R47 2.61779 -0.00005 0.00017 -0.00020 -0.00003 2.61776 R48 2.62737 0.00004 -0.00009 0.00014 0.00005 2.62742 R49 2.04692 -0.00001 0.00003 -0.00006 -0.00002 2.04689 R50 2.61573 -0.00008 -0.00005 -0.00007 -0.00012 2.61561 R51 2.04744 0.00002 0.00003 0.00002 0.00005 2.04749 A1 1.56263 -0.00023 -0.00021 -0.00031 -0.00053 1.56211 A2 1.86518 0.00024 0.00093 0.00079 0.00172 1.86690 A3 1.91319 -0.00010 -0.00057 0.00057 0.00000 1.91319 A4 2.10674 0.00006 -0.00075 0.00044 -0.00031 2.10644 A5 2.26088 0.00004 0.00118 -0.00091 0.00027 2.26115 A6 1.78609 0.00001 0.00065 -0.00099 -0.00034 1.78574 A7 1.78456 0.00012 0.00065 -0.00072 -0.00007 1.78449 A8 1.95902 -0.00010 -0.00016 -0.00003 -0.00018 1.95884 A9 2.01159 -0.00003 -0.00067 0.00104 0.00037 2.01196 A10 2.12176 0.00003 0.00042 -0.00057 -0.00014 2.12161 A11 2.14982 0.00001 0.00024 -0.00047 -0.00023 2.14959 A12 1.92931 0.00001 -0.00007 0.00011 0.00004 1.92935 A13 2.14410 0.00001 -0.00026 0.00032 0.00006 2.14417 A14 2.20975 -0.00002 0.00033 -0.00042 -0.00009 2.20966 A15 1.95535 -0.00017 -0.00040 -0.00015 -0.00054 1.95480 A16 1.90541 0.00009 0.00125 -0.00093 0.00032 1.90573 A17 1.85577 0.00000 -0.00045 0.00029 -0.00016 1.85560 A18 1.92949 -0.00002 -0.00063 0.00004 -0.00060 1.92889 A19 1.91744 0.00010 0.00028 0.00026 0.00054 1.91798 A20 1.89824 0.00001 -0.00002 0.00053 0.00050 1.89874 A21 1.91655 -0.00021 0.00049 -0.00066 -0.00017 1.91638 A22 1.93016 -0.00006 -0.00104 0.00019 -0.00085 1.92931 A23 1.86619 0.00024 0.00033 0.00032 0.00065 1.86684 A24 1.91648 0.00017 0.00025 -0.00026 -0.00002 1.91646 A25 1.90651 0.00017 -0.00001 0.00050 0.00049 1.90701 A26 1.92728 -0.00031 -0.00002 -0.00007 -0.00009 1.92719 A27 1.94277 0.00012 -0.00063 0.00041 -0.00022 1.94256 A28 1.92902 -0.00028 -0.00099 -0.00067 -0.00165 1.92737 A29 1.88452 -0.00001 0.00042 -0.00017 0.00025 1.88477 A30 1.91566 -0.00001 0.00035 -0.00077 -0.00042 1.91524 A31 1.90262 -0.00002 0.00044 0.00056 0.00100 1.90362 A32 1.88798 0.00020 0.00045 0.00068 0.00113 1.88911 A33 1.92107 -0.00007 -0.00057 -0.00001 -0.00059 1.92049 A34 1.92726 0.00007 0.00038 0.00017 0.00054 1.92780 A35 1.92806 -0.00002 -0.00008 0.00005 -0.00003 1.92802 A36 1.89976 0.00001 0.00027 -0.00015 0.00012 1.89988 A37 1.89549 0.00000 -0.00019 -0.00015 -0.00034 1.89516 A38 1.89148 0.00002 0.00021 0.00009 0.00029 1.89177 A39 1.98396 0.00029 0.00015 0.00038 0.00053 1.98448 A40 2.14107 0.00026 -0.00068 0.00086 0.00018 2.14125 A41 2.15804 -0.00055 0.00055 -0.00122 -0.00066 2.15737 A42 1.92609 0.00005 -0.00008 0.00033 0.00024 1.92633 A43 2.11182 0.00000 0.00053 -0.00041 0.00012 2.11194 A44 2.24504 -0.00005 -0.00048 0.00011 -0.00037 2.24467 A45 1.99296 -0.00001 0.00031 -0.00037 -0.00005 1.99290 A46 2.08180 0.00000 -0.00015 0.00010 -0.00005 2.08176 A47 2.20836 0.00001 -0.00017 0.00027 0.00010 2.20846 A48 2.11390 0.00005 0.00020 0.00006 0.00026 2.11416 A49 2.09037 0.00003 -0.00010 0.00015 0.00005 2.09042 A50 2.07891 -0.00009 -0.00010 -0.00022 -0.00031 2.07860 A51 2.10660 0.00006 0.00005 0.00014 0.00019 2.10679 A52 2.09914 -0.00009 -0.00029 -0.00015 -0.00045 2.09869 A53 2.07727 0.00003 0.00024 0.00001 0.00025 2.07752 A54 2.08872 0.00011 0.00025 0.00016 0.00041 2.08913 A55 2.10067 0.00005 0.00027 0.00012 0.00039 2.10106 A56 2.09375 -0.00017 -0.00052 -0.00028 -0.00080 2.09295 A57 2.09199 0.00012 0.00018 0.00018 0.00036 2.09235 A58 2.09439 0.00013 0.00032 0.00018 0.00050 2.09489 A59 2.09680 -0.00025 -0.00050 -0.00036 -0.00086 2.09594 A60 2.08932 0.00017 0.00039 0.00024 0.00063 2.08995 A61 2.09372 -0.00018 -0.00054 -0.00028 -0.00082 2.09291 A62 2.10014 0.00001 0.00015 0.00004 0.00019 2.10033 A63 2.10595 0.00000 -0.00009 0.00004 -0.00005 2.10590 A64 2.08416 -0.00010 -0.00045 -0.00010 -0.00055 2.08361 A65 2.09306 0.00011 0.00055 0.00006 0.00061 2.09367 A66 2.09789 0.00011 0.00016 -0.00025 -0.00009 2.09780 A67 2.14025 -0.00012 -0.00020 0.00020 -0.00001 2.14024 A68 2.04449 0.00001 0.00006 0.00005 0.00011 2.04461 A69 2.09328 0.00001 0.00017 -0.00009 0.00008 2.09336 A70 2.08780 -0.00004 -0.00039 0.00008 -0.00031 2.08749 A71 2.10207 0.00003 0.00021 0.00001 0.00022 2.10229 A72 2.07062 0.00009 0.00045 -0.00010 0.00035 2.07097 A73 2.07579 -0.00004 0.00001 -0.00010 -0.00009 2.07570 A74 2.13677 -0.00005 -0.00046 0.00021 -0.00026 2.13652 A75 2.06327 0.00004 0.00034 -0.00014 0.00019 2.06346 A76 2.10013 -0.00008 -0.00064 0.00015 -0.00049 2.09964 A77 2.11978 0.00005 0.00030 0.00000 0.00030 2.12008 A78 2.08112 0.00001 -0.00006 0.00007 0.00002 2.08114 A79 2.11940 0.00005 0.00036 -0.00004 0.00032 2.11972 A80 2.08266 -0.00006 -0.00030 -0.00004 -0.00034 2.08232 A81 2.08466 0.00003 0.00013 0.00012 0.00025 2.08491 A82 2.05104 -0.00001 -0.00007 -0.00002 -0.00009 2.05095 A83 2.14743 -0.00002 -0.00005 -0.00009 -0.00014 2.14728 A84 3.14122 -0.00009 -0.00077 -0.00092 -0.00170 3.13953 A85 3.14341 0.00002 0.00055 -0.00089 -0.00034 3.14307 D1 -0.00018 0.00000 0.00017 -0.00170 -0.00153 -0.00170 D2 3.12556 0.00003 0.00203 -0.00032 0.00171 3.12727 D3 0.00859 -0.00001 -0.00047 0.00129 0.00082 0.00941 D4 -3.11120 0.00001 0.00055 0.00042 0.00097 -3.11024 D5 1.21782 -0.00021 -0.01246 0.00503 -0.00743 1.21039 D6 -0.89988 -0.00024 -0.01242 0.00567 -0.00675 -0.90664 D7 -2.99888 0.00002 -0.01201 0.00545 -0.00656 -3.00544 D8 0.00687 0.00000 0.00010 0.00018 0.00028 0.00716 D9 3.08130 0.00000 -0.00176 0.00151 -0.00025 3.08105 D10 -0.00874 0.00001 -0.00014 0.00000 -0.00014 -0.00889 D11 3.13936 -0.00005 -0.00114 -0.00065 -0.00179 3.13756 D12 -3.07544 0.00000 0.00205 -0.00157 0.00048 -3.07496 D13 0.07266 -0.00006 0.00106 -0.00222 -0.00116 0.07149 D14 -1.60516 -0.00004 -0.00322 0.00133 -0.00189 -1.60705 D15 2.53482 0.00004 -0.00303 0.00205 -0.00099 2.53383 D16 0.48977 -0.00002 -0.00339 0.00175 -0.00165 0.48812 D17 1.45436 -0.00004 -0.00561 0.00304 -0.00256 1.45180 D18 -0.68885 0.00003 -0.00542 0.00376 -0.00166 -0.69050 D19 -2.73389 -0.00002 -0.00578 0.00346 -0.00232 -2.73621 D20 -0.00306 0.00000 -0.00004 -0.00031 -0.00035 -0.00340 D21 3.13178 0.00000 -0.00022 0.00012 -0.00010 3.13168 D22 -0.00194 0.00001 -0.00005 0.00032 0.00027 -0.00167 D23 -3.13665 0.00001 0.00013 -0.00012 0.00001 -3.13664 D24 0.00631 -0.00001 0.00012 -0.00018 -0.00006 0.00624 D25 3.14109 0.00005 0.00116 0.00051 0.00166 -3.14043 D26 -0.00831 0.00001 0.00017 0.00162 0.00178 -0.00652 D27 -3.13386 -0.00003 -0.00169 0.00020 -0.00149 -3.13536 D28 0.01536 -0.00003 -0.00054 -0.00060 -0.00114 0.01421 D29 -3.13793 -0.00002 -0.00059 -0.00054 -0.00112 -3.13905 D30 0.92298 0.00013 0.00065 0.00102 0.00167 0.92465 D31 3.04887 0.00003 -0.00016 0.00065 0.00049 3.04937 D32 -1.11841 -0.00014 -0.00003 0.00072 0.00069 -1.11772 D33 3.05248 0.00011 0.00153 -0.00026 0.00127 3.05375 D34 -1.10481 0.00000 0.00072 -0.00062 0.00010 -1.10471 D35 1.01109 -0.00016 0.00085 -0.00056 0.00029 1.01138 D36 -1.13558 0.00017 0.00128 0.00058 0.00186 -1.13371 D37 0.99032 0.00006 0.00047 0.00022 0.00069 0.99101 D38 3.10622 -0.00010 0.00060 0.00028 0.00088 3.10710 D39 -1.02906 -0.00011 -0.00103 -0.00075 -0.00179 -1.03085 D40 1.10452 -0.00022 -0.00170 -0.00192 -0.00362 1.10090 D41 -3.11678 -0.00015 -0.00146 -0.00157 -0.00304 -3.11982 D42 3.13638 0.00009 -0.00114 0.00012 -0.00102 3.13536 D43 -1.01322 -0.00003 -0.00181 -0.00104 -0.00285 -1.01607 D44 1.04866 0.00004 -0.00157 -0.00070 -0.00227 1.04639 D45 1.03300 -0.00004 -0.00128 -0.00028 -0.00157 1.03143 D46 -3.11660 -0.00015 -0.00195 -0.00145 -0.00340 -3.12000 D47 -1.05472 -0.00008 -0.00171 -0.00110 -0.00282 -1.05754 D48 -0.02767 -0.00013 -0.00701 -0.00156 -0.00857 -0.03624 D49 -3.13255 -0.00020 -0.00744 -0.00162 -0.00906 3.14158 D50 2.04534 -0.00015 -0.00624 -0.00189 -0.00813 2.03721 D51 -1.05954 -0.00022 -0.00667 -0.00195 -0.00862 -1.06816 D52 -2.12851 -0.00002 -0.00594 -0.00194 -0.00788 -2.13640 D53 1.04979 -0.00010 -0.00637 -0.00200 -0.00838 1.04142 D54 1.00555 -0.00013 -0.00092 -0.00223 -0.00315 1.00240 D55 3.10349 -0.00012 -0.00071 -0.00232 -0.00304 3.10045 D56 -1.08759 -0.00007 -0.00027 -0.00207 -0.00234 -1.08993 D57 -1.13573 0.00014 0.00051 -0.00113 -0.00062 -1.13635 D58 0.96220 0.00015 0.00072 -0.00122 -0.00050 0.96170 D59 3.05432 0.00020 0.00117 -0.00097 0.00019 3.05451 D60 3.08249 -0.00009 -0.00051 -0.00183 -0.00234 3.08014 D61 -1.10276 -0.00008 -0.00030 -0.00193 -0.00222 -1.10499 D62 0.98935 -0.00003 0.00015 -0.00167 -0.00153 0.98782 D63 2.37431 -0.00007 -0.00132 -0.00216 -0.00348 2.37083 D64 -0.78473 -0.00002 0.00071 -0.00062 0.00009 -0.78464 D65 -1.75947 -0.00011 -0.00254 -0.00261 -0.00515 -1.76462 D66 1.36467 -0.00006 -0.00050 -0.00108 -0.00158 1.36309 D67 0.31454 -0.00001 -0.00153 -0.00198 -0.00352 0.31103 D68 -2.84450 0.00003 0.00050 -0.00045 0.00005 -2.84445 D69 -0.01517 0.00003 0.00066 -0.00069 -0.00002 -0.01520 D70 3.13911 0.00001 0.00071 -0.00075 -0.00004 3.13907 D71 3.10250 0.00000 -0.00043 0.00026 -0.00018 3.10232 D72 -0.02641 -0.00001 -0.00039 0.00019 -0.00020 -0.02660 D73 2.82726 0.00000 -0.00130 0.00142 0.00011 2.82737 D74 -0.31329 0.00000 -0.00157 0.00145 -0.00013 -0.31341 D75 -0.32761 0.00002 -0.00135 0.00148 0.00014 -0.32747 D76 2.81503 0.00001 -0.00162 0.00151 -0.00010 2.81493 D77 3.13005 -0.00001 -0.00061 0.00017 -0.00044 3.12961 D78 -0.03152 -0.00002 -0.00100 -0.00002 -0.00102 -0.03254 D79 -0.01258 0.00000 -0.00035 0.00014 -0.00020 -0.01278 D80 3.10903 -0.00002 -0.00073 -0.00005 -0.00078 3.10825 D81 -3.13370 0.00001 0.00059 -0.00008 0.00052 -3.13319 D82 0.00250 0.00002 0.00071 0.00001 0.00073 0.00323 D83 0.00892 0.00001 0.00033 -0.00005 0.00028 0.00920 D84 -3.13807 0.00001 0.00045 0.00004 0.00049 -3.13758 D85 0.00735 0.00000 0.00006 -0.00013 -0.00007 0.00728 D86 3.13883 -0.00001 -0.00002 -0.00018 -0.00019 3.13864 D87 -3.11451 0.00001 0.00045 0.00006 0.00051 -3.11400 D88 0.01698 0.00001 0.00037 0.00001 0.00038 0.01736 D89 3.13963 0.00001 0.00032 -0.00002 0.00030 3.13993 D90 0.00165 0.00001 0.00025 0.00003 0.00028 0.00193 D91 0.00810 0.00001 0.00039 0.00002 0.00042 0.00852 D92 -3.12987 0.00001 0.00032 0.00007 0.00039 -3.12948 D93 3.13996 0.00000 -0.00034 0.00011 -0.00023 3.13973 D94 0.00080 -0.00001 -0.00039 -0.00005 -0.00044 0.00036 D95 -0.00525 0.00000 -0.00026 0.00006 -0.00020 -0.00546 D96 3.13877 -0.00001 -0.00031 -0.00010 -0.00041 3.13836 D97 -0.00010 0.00000 -0.00003 -0.00005 -0.00008 -0.00018 D98 -3.13627 -0.00001 -0.00014 -0.00014 -0.00029 -3.13656 D99 3.13905 0.00000 0.00002 0.00011 0.00013 3.13918 D100 0.00288 0.00000 -0.00010 0.00002 -0.00008 0.00280 D101 -3.10639 -0.00002 0.00022 -0.00038 -0.00016 -3.10655 D102 0.02660 -0.00006 -0.00090 -0.00043 -0.00133 0.02527 D103 0.00046 0.00005 0.00062 -0.00032 0.00030 0.00076 D104 3.13345 0.00000 -0.00050 -0.00037 -0.00087 3.13258 D105 -0.02471 -0.00011 -0.00126 -0.00061 -0.00188 -0.02659 D106 3.10432 0.00003 -0.00042 0.00075 0.00032 3.10465 D107 -3.13065 -0.00018 -0.00168 -0.00067 -0.00235 -3.13300 D108 -0.00161 -0.00004 -0.00084 0.00069 -0.00015 -0.00176 D109 3.14065 -0.00002 -0.00012 0.00013 0.00000 3.14065 D110 0.00090 -0.00002 0.00005 -0.00020 -0.00015 0.00074 D111 0.00773 0.00003 0.00101 0.00017 0.00119 0.00892 D112 -3.13202 0.00003 0.00119 -0.00016 0.00103 -3.13099 D113 -3.14087 -0.00002 -0.00037 0.00005 -0.00032 -3.14119 D114 -0.00107 0.00001 -0.00003 -0.00002 -0.00005 -0.00111 D115 -0.00113 -0.00002 -0.00054 0.00038 -0.00016 -0.00129 D116 3.13868 0.00001 -0.00020 0.00031 0.00011 3.13879 D117 0.00000 0.00003 0.00033 -0.00002 0.00031 0.00031 D118 3.14048 0.00006 0.00071 0.00011 0.00082 3.14130 D119 -3.13979 0.00000 -0.00001 0.00005 0.00004 -3.13975 D120 0.00069 0.00003 0.00037 0.00018 0.00055 0.00124 D121 3.13066 0.00014 0.00119 0.00081 0.00200 3.13266 D122 0.00140 0.00000 0.00037 -0.00053 -0.00016 0.00124 D123 -0.00984 0.00011 0.00082 0.00068 0.00150 -0.00834 D124 -3.13911 -0.00003 -0.00001 -0.00066 -0.00066 -3.13977 Item Value Threshold Converged? Maximum Force 0.000550 0.000002 NO RMS Force 0.000129 0.000001 NO Maximum Displacement 0.035575 0.000006 NO RMS Displacement 0.007798 0.000004 NO Predicted change in Energy=-1.184863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.992104 7.915794 6.663910 2 9 0 -2.032030 10.801790 2.837287 3 9 0 2.387631 9.508995 -0.020477 4 8 0 1.073545 8.396694 4.442508 5 7 0 1.122627 11.150580 5.094967 6 7 0 2.126608 10.884671 5.960313 7 7 0 2.746236 12.491642 4.492114 8 7 0 -0.505687 7.360709 6.483380 9 7 0 3.784383 4.297967 11.996169 10 6 0 3.071470 11.713759 5.558580 11 6 0 1.513759 12.102869 4.227797 12 6 0 -0.106800 10.392010 5.135944 13 6 0 -0.067569 9.167882 4.180027 14 6 0 -1.363223 8.310829 4.362996 15 6 0 -1.364178 7.094320 3.426176 16 6 0 -1.492994 7.852501 5.791884 17 6 0 -2.208054 7.230934 8.031762 18 6 0 -0.887400 7.010274 7.761789 19 6 0 2.997014 4.759837 11.281396 20 6 0 0.113284 6.438646 8.682078 21 6 0 -0.105383 6.414151 10.064278 22 6 0 0.834546 5.862156 10.919746 23 6 0 2.019209 5.331063 10.398181 24 6 0 2.253332 5.359970 9.019631 25 6 0 1.304508 5.910753 8.172271 26 6 0 0.047799 9.657659 2.739259 27 6 0 1.173662 9.343949 1.980395 28 6 0 1.292056 9.826111 0.686858 29 6 0 0.323114 10.623431 0.100021 30 6 0 -0.805654 10.943366 0.846115 31 6 0 -0.921923 10.459461 2.137666 32 1 0 4.029081 11.763806 6.056481 33 1 0 0.875609 12.475654 3.439442 34 1 0 0.942305 7.982783 5.312505 35 1 0 -2.222325 8.943439 4.127444 36 1 0 -2.756379 7.013294 8.935987 37 1 0 -1.008238 6.846093 10.482346 38 1 0 0.660954 5.848461 11.989623 39 1 0 3.173482 4.950408 8.618860 40 1 0 1.480265 5.930721 7.103216 41 1 0 1.954496 8.731575 2.410796 42 1 0 0.452070 10.983851 -0.913252 43 1 0 -1.595454 11.563311 0.438899 44 1 0 -0.941274 11.047675 4.883475 45 1 0 -0.224457 10.054589 6.166292 46 1 0 -0.477520 6.483126 3.605869 47 1 0 -2.254257 6.483379 3.594595 48 1 0 -1.359501 7.416068 2.382360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.888125 0.000000 3 F 8.727020 5.419552 0.000000 4 O 4.657831 4.243327 4.783542 0.000000 5 N 5.464105 3.894951 5.519312 2.830548 0.000000 6 N 5.959068 5.201388 6.142514 3.098823 1.351854 7 N 7.653994 5.331593 5.421094 4.423681 2.190430 8 N 2.554012 5.240683 7.435495 2.780719 4.352267 9 N 9.351066 12.649724 13.172149 9.011437 10.083147 10 C 7.239698 5.855155 6.037756 4.029918 2.080888 11 C 6.615818 4.024791 5.053679 3.738399 1.346039 12 C 4.097720 3.026261 5.795738 2.419784 1.445199 13 C 4.036124 2.886471 4.877357 1.402059 2.486921 14 C 2.846666 2.996661 5.892313 2.439577 3.844401 15 C 3.715896 3.812892 5.637920 2.944759 5.042055 16 C 1.735444 4.209336 7.182393 2.950269 4.266673 17 C 1.718949 6.305916 9.547169 5.001063 5.922992 18 C 2.540686 6.319533 8.805289 4.096961 5.319238 19 C 8.194558 11.536875 12.274290 7.981031 9.089930 20 C 3.987280 7.602696 9.504429 4.767599 6.007368 21 C 4.706442 8.671375 10.839533 6.076565 6.973939 22 C 6.080528 9.896636 11.636150 6.959570 7.872641 23 C 6.763052 10.173914 11.231175 6.764792 7.924312 24 C 6.292556 9.284348 9.947663 5.618153 7.086089 25 C 4.975561 7.969742 9.013413 4.488248 6.079364 26 C 5.260988 2.375781 3.621196 2.354411 2.988885 27 C 6.428728 3.624365 2.346157 2.639947 3.600983 28 C 7.597927 4.077480 1.342077 4.024412 4.605904 29 C 7.836236 3.615403 2.349196 4.937479 5.085921 30 C 6.913284 2.342820 3.606310 4.790718 4.670541 31 C 5.589523 1.356096 4.063757 3.680924 3.661074 32 H 8.029521 6.930062 6.686400 4.762095 3.122183 33 H 6.793285 3.408633 4.801908 4.205144 2.134854 34 H 4.160572 4.787502 5.732276 0.972338 3.180374 35 H 2.842934 2.270283 6.227102 3.355735 4.122655 36 H 2.456096 7.216060 10.625800 6.064113 6.849618 37 H 4.434009 8.668484 11.354834 6.574026 7.217552 38 H 6.780996 10.749553 12.673730 7.976381 8.709873 39 H 7.115462 9.734610 9.799818 5.807628 7.420645 40 H 4.912799 7.366254 8.023364 3.650454 5.604276 41 H 6.574445 4.512214 2.589030 2.239659 3.707879 42 H 8.870664 4.502270 2.592035 5.980282 6.047821 43 H 7.348862 2.553973 4.505131 5.760201 5.407151 44 H 4.145423 2.331758 6.123553 3.358817 2.077260 45 H 3.532979 3.861076 6.737714 2.721186 2.040483 46 H 4.210378 4.653824 5.524071 2.601444 5.153932 47 H 3.466544 4.389940 6.615907 3.931157 5.952918 48 H 4.609424 3.481719 4.918839 3.335499 5.240781 6 7 8 9 10 6 N 0.000000 7 N 2.263162 0.000000 8 N 4.429547 6.392700 0.000000 9 N 9.086499 11.159073 7.627315 0.000000 10 C 1.319674 1.359496 5.709672 9.846054 0.000000 11 C 2.204813 1.319094 5.626180 11.243658 2.085391 12 C 2.431134 3.600387 3.341180 9.967014 3.468003 13 C 3.306236 4.366037 2.960279 9.982268 4.270301 14 C 4.621148 5.863746 2.476716 10.043219 5.716280 15 C 5.742317 6.867519 3.186608 10.381333 6.749914 16 C 4.724822 6.417328 1.301845 8.886989 5.983149 17 C 6.035726 8.046685 2.304860 7.760678 7.354299 18 C 5.228816 7.344350 1.379435 6.863829 6.530663 19 C 8.159971 10.292621 6.484937 1.159385 9.006287 20 C 5.588257 7.818375 2.463249 5.389126 6.806902 21 C 6.466054 8.724485 3.725459 4.831224 7.647192 22 C 7.175727 9.429692 4.870650 3.508121 8.245434 23 C 7.109766 9.310429 5.081361 2.595514 8.078849 24 C 6.316471 8.461803 4.248260 3.511659 7.281405 25 C 5.505313 7.676603 2.869064 4.834570 6.605180 26 C 4.025195 4.287834 4.427276 11.330435 4.617219 27 C 4.372834 4.323158 5.199070 11.514927 4.692663 28 C 5.443010 4.868231 6.550554 12.832482 5.519349 29 C 6.137089 5.352776 7.216615 13.910795 6.207910 30 C 5.895475 5.320375 6.686118 13.767842 6.150847 31 C 4.907848 4.809218 5.353573 12.542066 5.405840 32 H 2.097982 2.150042 6.335111 9.543507 1.080476 33 H 3.232803 2.146536 6.110336 12.188237 3.145320 34 H 3.200498 4.925141 1.963315 8.144117 4.302799 35 H 5.103039 6.116317 3.316974 10.935164 6.143866 36 H 6.905487 8.946456 3.346878 7.714875 8.213712 37 H 6.825405 9.047164 4.063141 5.635054 8.036271 38 H 7.991504 10.231954 5.828092 3.487103 9.031645 39 H 6.586297 8.607136 4.889388 3.493579 7.424193 40 H 5.124999 7.173997 2.524494 5.649410 6.193655 41 H 4.155059 4.369993 4.951537 10.718430 4.477677 42 H 7.075296 6.062558 8.291840 14.915043 7.019874 43 H 6.693303 6.011707 7.442124 14.673049 6.929210 44 H 3.255465 3.979439 4.042667 10.884890 4.123294 45 H 2.501793 4.191314 2.727018 9.121237 3.739692 46 H 5.630141 6.876067 3.008490 9.661050 6.615734 47 H 6.645297 7.868271 3.488880 10.574859 7.718645 48 H 6.081605 6.860728 4.189323 11.340521 6.942048 11 12 13 14 15 11 C 0.000000 12 C 2.525466 0.000000 13 C 3.334221 1.553643 0.000000 14 C 4.761814 2.550953 1.564204 0.000000 15 C 5.831868 3.921615 2.559130 1.535424 0.000000 16 C 5.436227 2.966631 2.521933 1.506196 2.487571 17 C 7.215108 4.774247 4.813450 3.916600 4.684252 18 C 6.647495 4.352073 4.261034 3.670102 4.362560 19 C 10.289482 8.895034 8.902358 8.915463 9.283012 20 C 7.340666 5.315317 5.267817 4.933519 5.498846 21 C 8.309491 6.333391 6.496835 6.138743 6.790552 22 C 9.175512 7.406624 7.560783 7.336018 7.906087 23 C 9.175319 7.604225 7.598767 7.532816 7.947656 24 C 8.305139 6.780463 6.580922 6.593276 6.883393 25 C 7.344723 5.593991 5.331931 5.233328 5.572085 26 C 3.216183 2.511428 1.526108 2.538003 3.006034 27 C 3.574650 3.563075 2.531805 3.630415 3.686698 28 C 4.215570 4.698022 3.805796 4.781274 4.692774 29 C 4.543667 5.059535 4.349449 5.134668 5.134674 30 C 4.261443 4.381212 3.848647 4.428272 4.667314 31 C 3.605826 3.107836 2.563072 3.124653 3.630430 32 H 3.128241 4.453619 5.200235 6.623283 7.603279 33 H 1.080605 2.860912 3.518439 4.817789 5.828858 34 H 4.298635 2.633661 1.925308 2.514884 3.109255 35 H 4.893914 2.755155 2.167051 1.092582 2.155790 36 H 8.142782 5.733787 5.872912 4.953456 5.683556 37 H 8.550646 6.478436 6.781945 6.302214 7.069501 38 H 10.004541 8.258704 8.516988 8.265953 8.887404 39 H 8.555339 7.245826 6.927824 7.070114 7.221544 40 H 6.809154 5.127577 4.628179 4.610765 4.792228 41 H 3.855044 3.799002 2.722001 3.872386 3.837343 42 H 5.367473 6.103718 5.432243 6.187013 6.103920 43 H 4.930930 5.064609 4.697718 5.102069 5.380445 44 H 2.751461 1.090864 2.189023 2.817670 4.234570 45 H 3.312795 1.090556 2.180851 2.754880 4.191705 46 H 5.994455 4.214016 2.775902 2.167535 1.091792 47 H 6.795407 4.718551 3.511536 2.173466 1.092636 48 H 5.798911 4.243550 2.823039 2.173369 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.432017 0.000000 18 C 2.226346 1.365907 0.000000 19 C 7.736892 6.615072 5.704452 0.000000 20 C 3.596156 2.537566 1.474808 4.229747 0.000000 21 C 4.716743 3.036360 2.503671 3.720618 1.399604 22 C 5.972762 4.412643 3.775707 2.454010 2.420686 23 C 6.317531 5.203768 4.268335 1.436131 2.793618 24 C 5.537691 4.937647 3.764289 2.455362 2.420184 25 C 4.154834 3.755091 2.486343 3.722345 1.399139 26 C 3.866673 6.244074 5.754047 10.278845 6.758952 27 C 4.884969 7.247060 6.566471 10.528405 7.380904 28 C 6.141086 8.540101 7.920456 11.866687 8.762874 29 C 6.585864 8.990459 8.557040 12.905605 9.550296 30 C 5.872522 8.208678 7.956284 12.711861 9.085112 31 C 4.525005 6.842359 6.597639 11.465234 7.750350 32 H 6.772122 7.959303 7.048115 8.798891 7.112282 33 H 5.702439 7.622694 7.187577 11.204037 8.031926 34 H 2.485450 4.228995 3.208206 7.087798 3.798112 35 H 2.119536 4.263400 4.327542 9.794032 5.698574 36 H 3.490815 1.079653 2.207223 6.609126 2.937627 37 H 4.821647 2.755544 2.728183 4.586174 2.159812 38 H 6.860585 5.080069 4.649923 2.672801 3.404132 39 H 6.179801 5.874216 4.633399 2.675174 3.403478 40 H 3.775328 4.019509 2.684212 4.596595 2.149286 41 H 4.908128 7.153601 6.298601 9.774922 6.926511 42 H 7.651632 10.058524 9.635343 13.925679 10.622806 43 H 6.514220 8.763352 8.651949 13.599183 9.855556 44 H 3.367304 5.107245 4.958649 9.796960 6.065033 45 H 2.568766 3.922711 3.500423 8.035955 4.417951 46 H 2.772190 4.810664 4.209223 8.599758 5.110668 47 H 2.698536 4.499936 4.417174 9.467490 5.611571 48 H 3.439934 5.715772 5.415331 10.258052 6.543003 21 22 23 24 25 21 C 0.000000 22 C 1.385637 0.000000 23 C 2.408000 1.399113 0.000000 24 C 2.786776 2.423960 1.398588 0.000000 25 C 2.412653 2.787803 2.408634 1.386236 0.000000 26 C 8.012473 9.052358 9.014710 7.923231 6.718351 27 C 8.693034 9.599473 9.363617 8.160185 7.081192 28 C 10.076225 10.983363 10.725857 9.502925 8.447579 29 C 10.825343 11.832064 11.702051 10.535141 9.398600 30 C 10.294596 11.401184 11.433275 10.360409 9.135236 31 C 8.936579 10.067041 10.158092 9.135015 7.878083 32 H 7.859709 8.287694 8.016865 7.276171 6.793975 33 H 9.032863 9.984738 10.038778 9.147108 8.104415 34 H 5.112495 5.995817 5.835704 4.726598 3.550036 35 H 6.791520 8.060654 8.388207 7.536993 6.164119 36 H 2.942753 4.260887 5.270119 5.276143 4.276641 37 H 1.084666 2.134316 3.386419 3.871167 3.400015 38 H 2.148076 1.083955 2.155283 3.405164 3.871720 39 H 3.870753 3.405287 2.154815 1.083990 2.148202 40 H 3.393505 3.871376 3.392174 2.143836 1.083590 41 H 8.257684 9.049314 8.681359 7.425209 6.447799 42 H 11.903742 12.899530 12.741995 11.555723 10.440770 43 H 11.017354 12.176052 12.292030 11.266036 10.008308 44 H 7.000641 8.153509 8.476798 7.724201 6.499822 45 H 5.334910 6.425987 6.727156 6.026643 4.851088 46 H 6.469489 7.456535 7.327783 6.166673 4.935105 47 H 6.817569 7.973987 8.116596 7.142228 5.826476 48 H 7.847835 8.950723 8.945183 7.831568 6.548738 26 27 28 29 30 26 C 0.000000 27 C 1.393505 0.000000 28 C 2.406014 1.385545 0.000000 29 C 2.823843 2.428232 1.385260 0.000000 30 C 2.442420 2.786112 2.382018 1.390371 0.000000 31 C 1.394690 2.379197 2.721706 2.393533 1.384120 32 H 5.593784 5.533860 6.330784 7.107324 7.155117 33 H 3.019375 3.467742 3.843206 3.858460 3.449623 34 H 3.197960 3.606835 4.991673 5.875917 5.636404 35 H 2.755110 4.037692 4.996761 5.051907 4.095581 36 H 7.297638 8.322105 9.609885 10.029489 9.203088 37 H 8.305150 9.125960 10.493972 11.128048 10.473091 38 H 10.022734 10.614421 11.998853 12.817063 12.340452 39 H 8.154620 8.208027 9.498890 10.624425 10.590781 40 H 5.914910 6.163394 7.508605 8.509129 8.336868 41 H 2.144997 1.081642 2.146811 3.402971 3.867645 42 H 3.906795 3.403405 2.146227 1.083169 2.163071 43 H 3.409317 3.869080 3.378914 2.163126 1.083485 44 H 2.740087 3.975363 4.908318 4.965893 4.040984 45 H 3.460669 4.470065 5.690010 6.117438 5.425126 46 H 3.332362 3.681423 4.777821 5.483986 5.255250 47 H 4.013367 4.747539 5.674956 5.999576 5.435446 48 H 2.670694 3.208616 3.964063 4.281056 3.886983 31 32 33 34 35 31 C 0.000000 32 H 6.447547 0.000000 33 H 2.998463 4.159327 0.000000 34 H 4.437216 4.937390 4.868132 0.000000 35 H 2.819323 7.124306 4.748377 3.513134 0.000000 36 H 7.839544 8.769343 8.558079 5.267807 5.208912 37 H 9.093820 8.315453 9.211044 5.641271 6.801298 38 H 10.992173 9.029826 10.819952 7.015582 8.927824 39 H 9.440757 7.329409 9.419975 5.010533 8.076624 40 H 7.136994 6.451124 7.524959 2.776150 5.625022 41 H 3.366597 5.175842 4.029918 3.163089 4.520796 42 H 3.386878 7.872770 4.620694 6.928693 6.060056 43 H 2.134933 7.951906 3.992716 6.558387 4.567501 44 H 2.808173 5.156861 2.724962 3.622913 2.576914 45 H 4.108553 4.585419 3.808859 2.526394 3.063174 46 H 4.261966 7.362101 6.145653 2.679082 3.060968 47 H 4.439254 8.568788 6.762211 3.926504 2.517308 48 H 3.084411 7.838291 5.631390 3.768982 2.474398 36 37 38 39 40 36 H 0.000000 37 H 2.339910 0.000000 38 H 4.728604 2.460357 0.000000 39 H 6.286440 4.955097 4.298992 0.000000 40 H 4.741326 4.295238 4.955301 2.474909 0.000000 41 H 8.229395 8.802429 10.086601 7.370428 5.485297 42 H 11.093555 12.211191 13.888845 11.604727 9.531793 43 H 9.708291 11.111606 13.083200 11.549243 9.251986 44 H 5.999474 7.000366 8.949654 8.249909 6.080652 45 H 4.830250 5.434803 7.237862 6.604071 4.559627 46 H 5.821034 6.906471 8.484471 6.388202 4.045926 47 H 5.391049 7.008940 8.909437 7.553383 5.153883 48 H 6.712937 8.127609 9.941786 8.094526 5.705875 41 42 43 44 45 41 H 0.000000 42 H 4.287112 0.000000 43 H 4.950682 2.521198 0.000000 44 H 4.456899 5.962174 4.521956 0.000000 45 H 4.538937 7.172249 6.079384 1.773603 0.000000 46 H 3.521140 6.445394 6.089972 4.762610 4.401721 47 H 4.916235 6.920919 6.016490 4.921172 4.846365 48 H 3.565662 5.183814 4.586104 4.429341 4.750606 46 47 48 46 H 0.000000 47 H 1.776773 0.000000 48 H 1.773483 1.772007 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328066 0.0730252 0.0654560 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7689485951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.7264963022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.002686 0.001513 -0.002536 Rot= 1.000000 -0.000083 0.000057 -0.000047 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 7.11D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2268 855. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2080 1019. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534052 A.U. after 9 cycles NFock= 9 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 0.000030858 -0.000087236 -0.000031420 2 9 -0.000038991 0.000036734 0.000050925 3 9 -0.000148786 0.000048816 0.000081515 4 8 -0.000157203 0.000030097 -0.000048581 5 7 -0.000276484 -0.000267474 -0.000003237 6 7 0.000000292 0.000215149 -0.000166327 7 7 -0.000129603 -0.000161629 0.000131252 8 7 -0.000080804 -0.000117951 0.000008592 9 7 -0.000041010 -0.000005074 -0.000060376 10 6 0.000343377 0.000022141 0.000093528 11 6 0.000011971 0.000136870 -0.000019854 12 6 0.000098807 0.000131748 -0.000016410 13 6 0.000151752 -0.000128322 0.000094754 14 6 0.000064611 -0.000012311 0.000029711 15 6 -0.000030697 -0.000000418 -0.000006599 16 6 -0.000019960 0.000091011 0.000003936 17 6 0.000017686 0.000063300 0.000096797 18 6 -0.000015506 -0.000022350 -0.000004218 19 6 0.000036014 0.000022066 0.000089037 20 6 -0.000017492 0.000009541 -0.000006954 21 6 0.000047714 -0.000040426 0.000021572 22 6 -0.000067545 0.000036581 -0.000073367 23 6 0.000068969 -0.000056105 -0.000007620 24 6 -0.000101847 0.000049647 -0.000015202 25 6 0.000042870 -0.000016642 0.000012036 26 6 0.000026116 0.000012963 -0.000033441 27 6 -0.000016116 -0.000008677 0.000019154 28 6 0.000179856 -0.000054071 -0.000149898 29 6 -0.000021860 0.000020582 0.000029278 30 6 0.000013819 -0.000004168 0.000007438 31 6 0.000041435 -0.000021200 -0.000054270 32 1 0.000027070 0.000007186 0.000013053 33 1 -0.000018024 -0.000031391 -0.000025758 34 1 0.000011509 0.000076308 -0.000072174 35 1 -0.000010912 -0.000007571 -0.000021623 36 1 0.000003999 -0.000002533 0.000009428 37 1 -0.000009411 0.000013234 0.000002922 38 1 0.000011086 -0.000008578 0.000016348 39 1 0.000018387 -0.000009055 0.000004348 40 1 -0.000007290 0.000004350 -0.000007733 41 1 -0.000010362 0.000016862 0.000019223 42 1 0.000018410 -0.000007664 -0.000001070 43 1 -0.000014450 0.000000192 0.000013307 44 1 -0.000056796 -0.000006646 -0.000024025 45 1 -0.000006118 0.000008804 0.000011208 46 1 0.000013544 0.000028689 0.000009097 47 1 0.000005084 -0.000006139 -0.000001696 48 1 0.000012032 0.000000761 -0.000016605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343377 RMS 0.000073303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000245941 RMS 0.000043682 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.17D-05 DEPred=-1.18D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 3.5705D-01 8.6757D-02 Trust test= 9.86D-01 RLast= 2.89D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00265 0.00296 0.00608 0.00806 0.00894 Eigenvalues --- 0.01095 0.01111 0.01293 0.01539 0.01615 Eigenvalues --- 0.01653 0.01710 0.01744 0.01796 0.01968 Eigenvalues --- 0.02067 0.02107 0.02124 0.02157 0.02163 Eigenvalues --- 0.02192 0.02192 0.02206 0.02214 0.02220 Eigenvalues --- 0.02223 0.02226 0.02242 0.02251 0.02259 Eigenvalues --- 0.02272 0.02275 0.02292 0.02386 0.02465 Eigenvalues --- 0.02509 0.02540 0.03015 0.04239 0.04522 Eigenvalues --- 0.05017 0.05366 0.05438 0.05574 0.05616 Eigenvalues --- 0.05871 0.06758 0.07729 0.09482 0.12653 Eigenvalues --- 0.15596 0.15920 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16052 0.16172 0.17126 Eigenvalues --- 0.18395 0.18794 0.20502 0.21975 0.22228 Eigenvalues --- 0.22453 0.22832 0.23312 0.23528 0.23693 Eigenvalues --- 0.23764 0.24110 0.24577 0.24965 0.24988 Eigenvalues --- 0.24997 0.24999 0.25000 0.25158 0.25968 Eigenvalues --- 0.26552 0.27619 0.28925 0.29074 0.29743 Eigenvalues --- 0.30856 0.32239 0.33140 0.34506 0.34522 Eigenvalues --- 0.34593 0.34638 0.34733 0.34930 0.35180 Eigenvalues --- 0.35397 0.35503 0.35510 0.35558 0.35567 Eigenvalues --- 0.35611 0.35734 0.35868 0.36008 0.36064 Eigenvalues --- 0.36790 0.39374 0.40114 0.41972 0.42582 Eigenvalues --- 0.43222 0.43382 0.44655 0.45835 0.46223 Eigenvalues --- 0.46786 0.46804 0.46962 0.47149 0.47563 Eigenvalues --- 0.47878 0.48183 0.48257 0.50105 0.52077 Eigenvalues --- 0.52670 0.53542 0.53964 0.56330 0.59665 Eigenvalues --- 0.64160 0.64762 1.28224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.05129023D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83439 0.05011 0.01893 0.02928 0.06729 Iteration 1 RMS(Cart)= 0.00430552 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27951 0.00000 0.00014 -0.00008 0.00006 3.27958 R2 3.24834 0.00002 -0.00003 0.00016 0.00012 3.24847 R3 2.56265 0.00007 -0.00002 0.00022 0.00021 2.56285 R4 2.53616 -0.00018 -0.00004 -0.00045 -0.00050 2.53566 R5 2.64951 -0.00020 -0.00003 -0.00053 -0.00056 2.64894 R6 1.83745 -0.00010 -0.00008 -0.00021 -0.00030 1.83715 R7 2.55463 0.00010 0.00010 -0.00003 0.00008 2.55471 R8 2.54365 0.00003 -0.00002 0.00023 0.00021 2.54385 R9 2.73103 -0.00008 0.00006 -0.00056 -0.00050 2.73053 R10 2.49382 0.00003 -0.00001 0.00005 0.00004 2.49386 R11 2.56908 -0.00005 0.00003 -0.00015 -0.00012 2.56895 R12 2.49273 0.00006 0.00008 -0.00025 -0.00016 2.49256 R13 2.46013 0.00000 -0.00003 -0.00006 -0.00009 2.46004 R14 2.60675 0.00002 0.00004 -0.00009 -0.00005 2.60670 R15 2.19092 -0.00006 0.00001 -0.00010 -0.00008 2.19084 R16 2.04180 0.00003 0.00003 0.00002 0.00005 2.04185 R17 2.04205 0.00002 -0.00001 0.00009 0.00009 2.04213 R18 2.93596 0.00004 0.00008 -0.00005 0.00003 2.93599 R19 2.06143 0.00005 -0.00003 0.00020 0.00016 2.06160 R20 2.06085 0.00001 -0.00003 0.00014 0.00011 2.06096 R21 2.95592 0.00006 0.00004 -0.00008 -0.00004 2.95588 R22 2.88393 0.00003 0.00008 0.00007 0.00016 2.88408 R23 2.90153 -0.00001 -0.00002 0.00000 -0.00002 2.90151 R24 2.84630 0.00009 0.00004 -0.00002 0.00002 2.84632 R25 2.06468 0.00001 -0.00003 0.00015 0.00012 2.06480 R26 2.06319 0.00000 0.00000 -0.00002 -0.00002 2.06317 R27 2.06478 0.00000 -0.00003 0.00007 0.00004 2.06482 R28 2.06413 0.00002 0.00002 0.00000 0.00003 2.06415 R29 2.58119 -0.00003 0.00000 -0.00001 -0.00001 2.58118 R30 2.04025 0.00001 0.00001 -0.00001 0.00000 2.04025 R31 2.78698 -0.00003 -0.00001 -0.00009 -0.00010 2.78689 R32 2.71389 0.00001 -0.00006 0.00015 0.00010 2.71399 R33 2.64487 -0.00001 0.00006 -0.00019 -0.00013 2.64474 R34 2.64399 -0.00001 0.00009 -0.00023 -0.00014 2.64385 R35 2.61848 -0.00005 -0.00004 -0.00005 -0.00009 2.61839 R36 2.04972 0.00001 -0.00001 0.00008 0.00007 2.04980 R37 2.64394 0.00001 0.00008 -0.00014 -0.00006 2.64388 R38 2.04838 0.00002 0.00001 0.00004 0.00005 2.04842 R39 2.64295 0.00000 0.00005 -0.00013 -0.00008 2.64287 R40 2.61961 -0.00004 -0.00005 0.00000 -0.00005 2.61955 R41 2.04844 0.00002 0.00002 0.00003 0.00004 2.04849 R42 2.04769 0.00001 0.00000 0.00002 0.00002 2.04771 R43 2.63334 -0.00001 0.00004 -0.00006 -0.00003 2.63331 R44 2.63558 -0.00001 -0.00001 0.00001 -0.00001 2.63558 R45 2.61830 0.00004 0.00003 0.00008 0.00010 2.61840 R46 2.04401 -0.00001 0.00000 -0.00003 -0.00003 2.04397 R47 2.61776 0.00001 0.00004 -0.00003 0.00001 2.61777 R48 2.62742 0.00001 -0.00003 0.00006 0.00002 2.62744 R49 2.04689 0.00000 0.00001 -0.00002 0.00000 2.04689 R50 2.61561 -0.00002 0.00001 -0.00009 -0.00007 2.61553 R51 2.04749 0.00001 0.00000 0.00003 0.00003 2.04752 A1 1.56211 0.00007 0.00004 0.00005 0.00009 1.56220 A2 1.86690 -0.00003 -0.00014 0.00046 0.00032 1.86722 A3 1.91319 -0.00016 -0.00018 -0.00028 -0.00046 1.91274 A4 2.10644 0.00013 -0.00002 0.00034 0.00032 2.10675 A5 2.26115 0.00003 0.00017 -0.00001 0.00017 2.26132 A6 1.78574 0.00023 0.00034 0.00034 0.00068 1.78642 A7 1.78449 0.00019 0.00025 0.00033 0.00058 1.78508 A8 1.95884 0.00005 -0.00005 0.00018 0.00013 1.95896 A9 2.01196 -0.00025 -0.00037 -0.00037 -0.00074 2.01123 A10 2.12161 0.00013 0.00020 0.00021 0.00040 2.12202 A11 2.14959 0.00012 0.00017 0.00016 0.00033 2.14992 A12 1.92935 -0.00002 -0.00005 -0.00002 -0.00007 1.92928 A13 2.14417 -0.00001 -0.00009 0.00002 -0.00007 2.14410 A14 2.20966 0.00004 0.00013 0.00001 0.00014 2.20980 A15 1.95480 0.00001 -0.00006 -0.00003 -0.00009 1.95472 A16 1.90573 0.00003 0.00019 0.00006 0.00025 1.90598 A17 1.85560 -0.00001 0.00003 -0.00003 0.00001 1.85561 A18 1.92889 -0.00004 -0.00003 -0.00046 -0.00048 1.92841 A19 1.91798 0.00001 0.00000 0.00026 0.00026 1.91824 A20 1.89874 0.00000 -0.00013 0.00022 0.00008 1.89883 A21 1.91638 0.00004 0.00011 0.00028 0.00039 1.91677 A22 1.92931 0.00000 -0.00023 0.00023 0.00000 1.92930 A23 1.86684 -0.00002 0.00008 -0.00019 -0.00011 1.86673 A24 1.91646 0.00001 -0.00002 0.00017 0.00015 1.91661 A25 1.90701 -0.00004 -0.00007 -0.00021 -0.00028 1.90672 A26 1.92719 0.00000 0.00014 -0.00029 -0.00015 1.92703 A27 1.94256 -0.00007 -0.00009 -0.00016 -0.00026 1.94230 A28 1.92737 0.00013 -0.00015 0.00056 0.00041 1.92778 A29 1.88477 -0.00003 0.00015 -0.00039 -0.00024 1.88453 A30 1.91524 -0.00003 0.00017 -0.00025 -0.00008 1.91517 A31 1.90362 0.00003 -0.00003 0.00012 0.00009 1.90371 A32 1.88911 -0.00003 -0.00005 0.00012 0.00007 1.88919 A33 1.92049 -0.00005 0.00000 -0.00047 -0.00047 1.92002 A34 1.92780 0.00002 -0.00005 0.00036 0.00031 1.92811 A35 1.92802 0.00001 0.00001 0.00005 0.00005 1.92808 A36 1.89988 0.00001 0.00003 0.00008 0.00010 1.89999 A37 1.89516 0.00001 0.00004 -0.00021 -0.00017 1.89499 A38 1.89177 0.00000 -0.00002 0.00019 0.00017 1.89194 A39 1.98448 -0.00008 -0.00003 -0.00011 -0.00014 1.98435 A40 2.14125 0.00001 -0.00014 0.00017 0.00004 2.14129 A41 2.15737 0.00007 0.00017 -0.00008 0.00009 2.15746 A42 1.92633 -0.00006 -0.00008 -0.00005 -0.00013 1.92621 A43 2.11194 0.00004 0.00009 0.00007 0.00016 2.11210 A44 2.24467 0.00002 -0.00001 -0.00006 -0.00007 2.24460 A45 1.99290 0.00002 0.00011 -0.00006 0.00006 1.99296 A46 2.08176 -0.00001 -0.00005 -0.00001 -0.00005 2.08170 A47 2.20846 -0.00001 -0.00007 0.00007 0.00000 2.20846 A48 2.11416 0.00000 -0.00001 0.00010 0.00009 2.11425 A49 2.09042 0.00000 -0.00005 0.00005 0.00000 2.09043 A50 2.07860 0.00000 0.00006 -0.00015 -0.00009 2.07850 A51 2.10679 0.00000 -0.00004 0.00010 0.00006 2.10685 A52 2.09869 -0.00001 0.00004 -0.00019 -0.00015 2.09855 A53 2.07752 0.00000 0.00000 0.00009 0.00008 2.07760 A54 2.08913 0.00002 -0.00004 0.00021 0.00017 2.08930 A55 2.10106 0.00001 -0.00003 0.00019 0.00016 2.10122 A56 2.09295 -0.00002 0.00007 -0.00040 -0.00033 2.09262 A57 2.09235 0.00000 -0.00004 0.00015 0.00010 2.09245 A58 2.09489 0.00003 -0.00005 0.00030 0.00025 2.09514 A59 2.09594 -0.00004 0.00009 -0.00045 -0.00036 2.09558 A60 2.08995 0.00003 -0.00006 0.00034 0.00028 2.09023 A61 2.09291 -0.00003 0.00007 -0.00041 -0.00034 2.09256 A62 2.10033 0.00000 -0.00001 0.00007 0.00006 2.10039 A63 2.10590 -0.00001 -0.00001 -0.00005 -0.00006 2.10584 A64 2.08361 0.00000 0.00002 -0.00020 -0.00018 2.08343 A65 2.09367 0.00002 -0.00001 0.00025 0.00024 2.09391 A66 2.09780 0.00002 0.00009 -0.00006 0.00002 2.09783 A67 2.14024 -0.00003 -0.00005 -0.00004 -0.00009 2.14015 A68 2.04461 0.00001 -0.00004 0.00010 0.00006 2.04466 A69 2.09336 0.00000 0.00003 0.00001 0.00004 2.09340 A70 2.08749 -0.00002 -0.00001 -0.00019 -0.00020 2.08729 A71 2.10229 0.00002 -0.00002 0.00018 0.00016 2.10245 A72 2.07097 0.00003 0.00002 0.00018 0.00020 2.07116 A73 2.07570 0.00000 0.00002 -0.00006 -0.00004 2.07566 A74 2.13652 -0.00003 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-3.00829 D8 0.00716 -0.00002 -0.00003 -0.00061 -0.00065 0.00651 D9 3.08105 -0.00001 -0.00037 0.00013 -0.00024 3.08081 D10 -0.00889 0.00002 0.00003 0.00047 0.00049 -0.00840 D11 3.13756 -0.00001 0.00011 -0.00079 -0.00068 3.13688 D12 -3.07496 0.00000 0.00042 -0.00038 0.00004 -3.07492 D13 0.07149 -0.00003 0.00050 -0.00164 -0.00114 0.07035 D14 -1.60705 -0.00002 -0.00037 -0.00065 -0.00102 -1.60807 D15 2.53383 0.00001 -0.00042 -0.00010 -0.00052 2.53331 D16 0.48812 0.00000 -0.00038 -0.00037 -0.00075 0.48737 D17 1.45180 -0.00001 -0.00080 0.00025 -0.00055 1.45125 D18 -0.69050 0.00002 -0.00085 0.00081 -0.00005 -0.69055 D19 -2.73621 0.00001 -0.00081 0.00053 -0.00028 -2.73649 D20 -0.00340 0.00002 0.00003 0.00059 0.00062 -0.00278 D21 3.13168 0.00000 -0.00003 0.00004 0.00001 3.13169 D22 -0.00167 -0.00001 -0.00002 -0.00033 -0.00035 -0.00202 D23 -3.13664 0.00001 0.00005 0.00023 0.00028 -3.13636 D24 0.00624 0.00000 0.00000 -0.00009 -0.00010 0.00615 D25 -3.14043 0.00002 -0.00009 0.00122 0.00113 -3.13930 D26 -0.00652 -0.00005 -0.00014 -0.00159 -0.00173 -0.00826 D27 -3.13536 -0.00002 -0.00033 -0.00053 -0.00085 -3.13621 D28 0.01421 0.00001 0.00001 -0.00007 -0.00007 0.01415 D29 -3.13905 0.00001 0.00003 0.00027 0.00030 -3.13875 D30 0.92465 -0.00002 0.00113 0.00003 0.00117 0.92581 D31 3.04937 0.00002 0.00090 0.00061 0.00151 3.05088 D32 -1.11772 0.00001 0.00102 0.00022 0.00124 -1.11648 D33 3.05375 -0.00001 0.00131 -0.00023 0.00109 3.05484 D34 -1.10471 0.00003 0.00108 0.00035 0.00143 -1.10328 D35 1.01138 0.00002 0.00120 -0.00004 0.00116 1.01254 D36 -1.13371 -0.00002 0.00113 -0.00008 0.00105 -1.13267 D37 0.99101 0.00001 0.00090 0.00050 0.00139 0.99240 D38 3.10710 0.00000 0.00102 0.00010 0.00112 3.10823 D39 -1.03085 0.00002 0.00036 0.00156 0.00192 -1.02892 D40 1.10090 0.00003 0.00042 0.00152 0.00194 1.10284 D41 -3.11982 0.00004 0.00036 0.00175 0.00212 -3.11770 D42 3.13536 -0.00003 0.00039 0.00095 0.00134 3.13670 D43 -1.01607 -0.00003 0.00045 0.00091 0.00135 -1.01472 D44 1.04639 -0.00001 0.00039 0.00114 0.00153 1.04792 D45 1.03143 0.00000 0.00040 0.00129 0.00169 1.03312 D46 -3.12000 0.00001 0.00045 0.00125 0.00170 -3.11830 D47 -1.05754 0.00002 0.00040 0.00148 0.00188 -1.05565 D48 -0.03624 0.00000 0.00038 -0.00002 0.00037 -0.03587 D49 3.14158 0.00001 0.00035 0.00036 0.00071 -3.14090 D50 2.03721 0.00002 0.00052 0.00010 0.00062 2.03783 D51 -1.06816 0.00002 0.00049 0.00047 0.00096 -1.06720 D52 -2.13640 0.00001 0.00054 -0.00001 0.00053 -2.13587 D53 1.04142 0.00002 0.00051 0.00036 0.00087 1.04228 D54 1.00240 0.00004 0.00028 -0.00120 -0.00092 1.00148 D55 3.10045 0.00004 0.00028 -0.00117 -0.00090 3.09956 D56 -1.08993 0.00006 0.00022 -0.00067 -0.00045 -1.09038 D57 -1.13635 -0.00005 0.00041 -0.00163 -0.00122 -1.13757 D58 0.96170 -0.00005 0.00041 -0.00160 -0.00119 0.96051 D59 3.05451 -0.00003 0.00035 -0.00110 -0.00075 3.05376 D60 3.08014 -0.00001 0.00038 -0.00170 -0.00132 3.07882 D61 -1.10499 -0.00001 0.00038 -0.00168 -0.00129 -1.10628 D62 0.98782 0.00001 0.00033 -0.00118 -0.00085 0.98697 D63 2.37083 0.00000 0.00066 -0.00376 -0.00310 2.36773 D64 -0.78464 -0.00003 0.00086 -0.00493 -0.00406 -0.78871 D65 -1.76462 -0.00002 0.00056 -0.00376 -0.00320 -1.76782 D66 1.36309 -0.00005 0.00076 -0.00492 -0.00416 1.35893 D67 0.31103 -0.00002 0.00059 -0.00369 -0.00309 0.30794 D68 -2.84445 -0.00005 0.00080 -0.00485 -0.00405 -2.84850 D69 -0.01520 0.00004 0.00013 0.00168 0.00181 -0.01338 D70 3.13907 0.00004 0.00011 0.00132 0.00142 3.14049 D71 3.10232 0.00000 -0.00001 -0.00002 -0.00003 3.10229 D72 -0.02660 -0.00001 -0.00003 -0.00039 -0.00042 -0.02702 D73 2.82737 0.00000 -0.00029 0.00046 0.00017 2.82755 D74 -0.31341 0.00000 -0.00030 0.00032 0.00003 -0.31338 D75 -0.32747 0.00001 -0.00027 0.00085 0.00058 -0.32689 D76 2.81493 0.00001 -0.00027 0.00071 0.00044 2.81537 D77 3.12961 0.00000 -0.00004 -0.00023 -0.00028 3.12933 D78 -0.03254 -0.00001 0.00001 -0.00052 -0.00051 -0.03305 D79 -0.01278 0.00000 -0.00004 -0.00009 -0.00013 -0.01292 D80 3.10825 0.00000 0.00001 -0.00038 -0.00036 3.10788 D81 -3.13319 0.00000 0.00002 0.00025 0.00027 -3.13292 D82 0.00323 0.00000 0.00001 0.00029 0.00030 0.00352 D83 0.00920 0.00000 0.00002 0.00011 0.00013 0.00933 D84 -3.13758 0.00000 0.00000 0.00015 0.00016 -3.13742 D85 0.00728 0.00000 0.00003 -0.00001 0.00002 0.00730 D86 3.13864 0.00000 0.00005 -0.00008 -0.00004 3.13860 D87 -3.11400 0.00000 -0.00002 0.00027 0.00025 -3.11375 D88 0.01736 0.00000 0.00000 0.00020 0.00019 0.01755 D89 3.13993 0.00000 0.00001 0.00011 0.00013 3.14005 D90 0.00193 0.00000 0.00000 0.00011 0.00010 0.00203 D91 0.00852 0.00000 0.00000 0.00018 0.00018 0.00870 D92 -3.12948 0.00000 -0.00002 0.00017 0.00016 -3.12933 D93 3.13973 0.00000 -0.00004 -0.00010 -0.00013 3.13960 D94 0.00036 0.00000 0.00001 -0.00018 -0.00017 0.00020 D95 -0.00546 0.00000 -0.00002 -0.00009 -0.00011 -0.00557 D96 3.13836 0.00000 0.00002 -0.00017 -0.00015 3.13821 D97 -0.00018 0.00000 0.00001 -0.00002 -0.00001 -0.00019 D98 -3.13656 0.00000 0.00003 -0.00006 -0.00003 -3.13659 D99 3.13918 0.00000 -0.00003 0.00006 0.00003 3.13921 D100 0.00280 0.00000 -0.00002 0.00002 0.00000 0.00280 D101 -3.10655 0.00000 0.00004 0.00006 0.00010 -3.10645 D102 0.02527 0.00000 0.00007 -0.00041 -0.00033 0.02494 D103 0.00076 -0.00001 0.00006 -0.00030 -0.00023 0.00053 D104 3.13258 -0.00001 0.00010 -0.00076 -0.00066 3.13192 D105 -0.02659 0.00001 0.00008 -0.00015 -0.00007 -0.02666 D106 3.10465 0.00000 -0.00012 -0.00010 -0.00022 3.10443 D107 -3.13300 0.00002 0.00005 0.00022 0.00027 -3.13273 D108 -0.00176 0.00000 -0.00015 0.00027 0.00012 -0.00164 D109 3.14065 0.00000 -0.00003 0.00011 0.00008 3.14073 D110 0.00074 0.00001 0.00005 0.00020 0.00025 0.00099 D111 0.00892 0.00001 -0.00007 0.00059 0.00052 0.00943 D112 -3.13099 0.00001 0.00001 0.00067 0.00068 -3.13031 D113 -3.14119 0.00000 -0.00001 0.00004 0.00003 -3.14116 D114 -0.00111 0.00000 0.00002 0.00000 0.00003 -0.00109 D115 -0.00129 0.00000 -0.00009 -0.00004 -0.00013 -0.00143 D116 3.13879 0.00000 -0.00006 -0.00008 -0.00014 3.13865 D117 0.00031 0.00000 0.00001 0.00000 0.00001 0.00033 D118 3.14130 0.00000 0.00001 0.00004 0.00005 3.14135 D119 -3.13975 0.00000 -0.00002 0.00004 0.00002 -3.13973 D120 0.00124 0.00000 -0.00002 0.00008 0.00006 0.00130 D121 3.13266 -0.00002 -0.00008 -0.00007 -0.00016 3.13250 D122 0.00124 0.00000 0.00011 -0.00012 -0.00001 0.00123 D123 -0.00834 -0.00001 -0.00008 -0.00011 -0.00019 -0.00853 D124 -3.13977 0.00000 0.00011 -0.00016 -0.00005 -3.13981 Item Value Threshold Converged? Maximum Force 0.000246 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.019664 0.000006 NO RMS Displacement 0.004307 0.000004 NO Predicted change in Energy=-1.747262D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990045 7.918782 6.664358 2 9 0 -2.031997 10.801293 2.838934 3 9 0 2.386259 9.511465 -0.022290 4 8 0 1.075981 8.397994 4.441489 5 7 0 1.121508 11.152922 5.092639 6 7 0 2.127061 10.890241 5.957208 7 7 0 2.741983 12.496544 4.487174 8 7 0 -0.504933 7.358380 6.483937 9 7 0 3.779894 4.287561 11.996107 10 6 0 3.070347 11.720359 5.553836 11 6 0 1.510009 12.105448 4.224376 12 6 0 -0.106174 10.392139 5.135582 13 6 0 -0.065849 9.167870 4.179864 14 6 0 -1.360463 8.309342 4.363088 15 6 0 -1.358895 7.091815 3.427615 16 6 0 -1.491038 7.852298 5.792328 17 6 0 -2.206651 7.235882 8.033648 18 6 0 -0.886887 7.010781 7.763020 19 6 0 2.993053 4.753313 11.283345 20 6 0 0.112741 6.437659 8.683446 21 6 0 -0.105111 6.415421 10.065745 22 6 0 0.833659 5.861709 10.921303 23 6 0 2.016506 5.326493 10.399921 24 6 0 2.249740 5.353317 9.021222 25 6 0 1.302134 5.905828 8.173667 26 6 0 0.048315 9.657956 2.739017 27 6 0 1.173894 9.345120 1.979400 28 6 0 1.291254 9.827646 0.685846 29 6 0 0.321502 10.624734 0.100026 30 6 0 -0.806949 10.943909 0.846947 31 6 0 -0.922179 10.459526 2.138370 32 1 0 4.028376 11.772810 6.050736 33 1 0 0.870633 12.475788 3.435802 34 1 0 0.947127 7.985819 5.312490 35 1 0 -2.220132 8.940711 4.125988 36 1 0 -2.754945 7.021040 8.938560 37 1 0 -1.006413 6.850740 10.483763 38 1 0 0.660812 5.849751 11.991346 39 1 0 3.168588 4.940666 8.620572 40 1 0 1.477254 5.924207 7.104466 41 1 0 1.955427 8.733458 2.409499 42 1 0 0.449816 10.985487 -0.913207 43 1 0 -1.597414 11.563598 0.440596 44 1 0 -0.942457 11.045857 4.883676 45 1 0 -0.221841 10.054963 6.166296 46 1 0 -0.470840 6.482980 3.608350 47 1 0 -2.247642 6.479014 3.596441 48 1 0 -1.354381 7.412371 2.383417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.884731 0.000000 3 F 8.726543 5.419525 0.000000 4 O 4.658687 4.243059 4.783510 0.000000 5 N 5.462127 3.891969 5.518739 2.831201 0.000000 6 N 5.959396 5.198971 6.141873 3.100559 1.351894 7 N 7.651940 5.327425 5.419641 4.424450 2.190399 8 N 2.553896 5.241338 7.438129 2.784185 4.356555 9 N 9.351224 12.651505 13.178515 9.015490 10.092476 10 C 7.239724 5.852289 6.036586 4.031491 2.081505 11 C 6.613031 4.020706 5.052794 3.739081 1.346150 12 C 4.095286 3.025028 5.795813 2.419890 1.444935 13 C 4.035326 2.886503 4.877396 1.401760 2.486646 14 C 2.846738 2.997302 5.891907 2.439317 3.844265 15 C 3.717665 3.815735 5.637618 2.943241 5.041557 16 C 1.735477 4.208531 7.183039 2.951632 4.267209 17 C 1.719015 6.302992 9.548363 5.002977 5.921940 18 C 2.540629 6.318692 8.807835 4.099973 5.321834 19 C 8.194675 11.538512 12.281107 7.985603 9.098490 20 C 3.987194 7.602599 9.508260 4.771262 6.012089 21 C 4.706631 8.670383 10.842548 6.079295 6.977126 22 C 6.080612 9.896270 11.640168 6.962719 7.877380 23 C 6.763132 10.175084 11.237135 6.769167 7.931932 24 C 6.292199 9.286247 9.954594 5.623319 7.095216 25 C 4.975219 7.971284 9.019404 4.493460 6.087475 26 C 5.259721 2.375900 3.621085 2.354148 2.987675 27 C 6.428193 3.624496 2.346117 2.639795 3.600437 28 C 7.597098 4.077716 1.341814 4.024314 4.604888 29 C 7.834474 3.615487 2.348947 4.937197 5.083816 30 C 6.910830 2.342882 3.606113 4.790390 4.667819 31 C 5.587130 1.356204 4.063623 3.680613 3.658573 32 H 8.030461 6.927311 6.685198 4.764000 3.122834 33 H 6.789309 3.403740 4.800285 4.204994 2.134952 34 H 4.163336 4.787541 5.732240 0.972180 3.179510 35 H 2.842609 2.270169 6.225175 3.355360 4.122481 36 H 2.456259 7.212378 10.626901 6.065942 6.847660 37 H 4.434340 8.666147 11.356356 6.575670 7.218105 38 H 6.781331 10.748750 12.677254 7.979113 8.713668 39 H 7.115104 9.737575 9.808328 5.813506 7.431620 40 H 4.912107 7.368553 8.030278 3.656787 5.613686 41 H 6.574589 4.512195 2.589307 2.239407 3.707892 42 H 8.868868 4.502431 2.591580 5.979965 6.045610 43 H 7.345701 2.553820 4.505015 5.759794 5.403951 44 H 4.140296 2.329781 6.123987 3.358690 2.077276 45 H 3.531897 3.860701 6.737668 2.721185 2.040304 46 H 4.212732 4.655861 5.524155 2.598856 5.152382 47 H 3.469324 4.393451 6.615438 3.929766 5.952747 48 H 4.610673 3.485893 4.917928 3.333733 5.240385 6 7 8 9 10 6 N 0.000000 7 N 2.262596 0.000000 8 N 4.436088 6.397676 0.000000 9 N 9.099206 11.173573 7.627168 0.000000 10 C 1.319695 1.359431 5.716169 9.861684 0.000000 11 C 2.204583 1.319007 5.630299 11.254845 2.085763 12 C 2.431154 3.600132 3.343765 9.971670 3.468341 13 C 3.306715 4.365597 2.962398 9.985029 4.270682 14 C 4.622237 5.863286 2.476744 10.042956 5.717079 15 C 5.742715 6.866657 3.184559 10.377382 6.749995 16 C 4.727252 6.418014 1.301799 8.886898 5.985399 17 C 6.037135 8.046180 2.304875 7.760954 7.355726 18 C 5.234027 7.348024 1.379407 6.863949 6.536078 19 C 8.171876 10.305756 6.485105 1.159342 9.020698 20 C 5.596011 7.825068 2.463145 5.389310 6.815337 21 C 6.471991 8.729630 3.725369 4.831910 7.653968 22 C 7.183402 9.437200 4.870530 3.509052 8.254469 23 C 7.120760 9.321831 5.081452 2.595520 8.091765 24 C 6.329357 8.474998 4.248095 3.511004 7.296259 25 C 5.517025 7.687713 2.868899 4.834163 6.618071 26 C 4.024483 4.285964 4.429284 11.333999 4.616209 27 C 4.372514 4.321956 5.201582 11.519746 4.692002 28 C 5.441961 4.865977 6.552971 12.837752 5.517686 29 C 6.134910 5.348783 7.218476 13.915351 6.204884 30 C 5.892882 5.315718 6.687518 13.771342 6.147447 31 C 4.905802 4.805456 5.354919 12.545024 5.403273 32 H 2.098256 2.150191 6.342377 9.562329 1.080500 33 H 3.232655 2.146571 6.113197 12.197938 3.145709 34 H 3.200557 4.924357 1.968362 8.146927 4.302685 35 H 5.104127 6.115308 3.317469 10.935761 6.144458 36 H 6.906023 8.944954 3.346868 7.715220 8.214255 37 H 6.828318 9.049014 4.062977 5.636116 8.039736 38 H 7.997952 10.238345 5.828076 3.488428 9.039438 39 H 6.601191 8.623124 4.889305 3.492059 7.441691 40 H 5.138087 7.186472 2.524079 5.648797 6.207881 41 H 4.155407 4.369922 4.954317 10.723699 4.477887 42 H 7.072823 6.058172 8.293685 14.919854 7.016400 43 H 6.690151 6.006292 7.443074 14.676034 6.925156 44 H 3.255553 3.979548 4.043483 10.888610 4.123913 45 H 2.501748 4.191064 2.729945 9.124884 3.739940 46 H 5.629402 6.874410 3.006075 9.656245 6.614761 47 H 6.646064 7.867683 3.485391 10.568256 7.719074 48 H 6.081776 6.859651 4.187928 11.337064 6.941796 11 12 13 14 15 11 C 0.000000 12 C 2.525425 0.000000 13 C 3.333868 1.553659 0.000000 14 C 4.761226 2.551084 1.564182 0.000000 15 C 5.831120 3.921556 2.558877 1.535411 0.000000 16 C 5.436362 2.966471 2.522286 1.506208 2.487502 17 C 7.213653 4.772080 4.813237 3.916804 4.685615 18 C 6.650018 4.352760 4.262175 3.670159 4.361777 19 C 10.299628 8.899245 8.905315 8.915627 9.280115 20 C 7.345712 5.317252 5.269553 4.933459 5.497035 21 C 8.313038 6.334098 6.497777 6.138659 6.789275 22 C 9.180989 7.408283 7.562196 7.335888 7.904164 23 C 9.184124 7.607878 7.601414 7.532905 7.944983 24 C 8.315540 6.785150 6.584186 6.593167 6.879903 25 C 7.353597 5.598239 5.335049 5.233241 5.568900 26 C 3.214508 2.511257 1.526191 2.537917 3.006574 27 C 3.573835 3.563187 2.531881 3.630120 3.686425 28 C 4.213956 4.698042 3.805942 4.781104 4.693118 29 C 4.540411 5.059035 4.349434 5.134564 5.135962 30 C 4.257288 4.380402 3.848621 4.428382 4.669381 31 C 3.602224 3.107037 2.563079 3.124861 3.632403 32 H 3.128643 4.454016 5.200822 6.624451 7.603629 33 H 1.080650 2.860943 3.517521 4.816318 5.827352 34 H 4.297926 2.632701 1.925151 2.516149 3.109621 35 H 4.892769 2.755856 2.166896 1.092645 2.155892 36 H 8.140305 5.730877 5.872419 4.953710 5.685463 37 H 8.551272 6.477267 6.781806 6.302026 7.069059 38 H 10.009031 8.259725 8.518051 8.265921 8.885912 39 H 8.568052 7.251743 6.931863 7.070110 7.217503 40 H 6.819364 5.132852 4.632042 4.610495 4.788141 41 H 3.855190 3.799071 2.721849 3.871887 3.836181 42 H 5.364055 6.103199 5.432221 6.186934 6.105314 43 H 4.926121 5.063497 4.697587 5.102183 5.382937 44 H 2.751726 1.090951 2.188751 2.816781 4.234146 45 H 3.312830 1.090614 2.181096 2.755941 4.192078 46 H 5.992945 4.212712 2.774757 2.167178 1.091782 47 H 6.794925 4.718833 3.511488 2.173692 1.092656 48 H 5.798175 4.243990 2.822997 2.173406 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.432198 0.000000 18 C 2.226382 1.365902 0.000000 19 C 7.737057 6.615180 5.704628 0.000000 20 C 3.596091 2.537513 1.474757 4.229976 0.000000 21 C 4.716726 3.036288 2.503631 3.720722 1.399537 22 C 5.972692 4.412526 3.775632 2.454098 2.420629 23 C 6.317632 5.203852 4.268462 1.436181 2.793797 24 C 5.537516 4.937486 3.764132 2.455549 2.420053 25 C 4.154676 3.755026 2.486235 3.722579 1.399063 26 C 3.866873 6.243751 5.755236 10.282633 6.760968 27 C 4.885570 7.247819 6.568577 10.533633 7.384010 28 C 6.141604 8.540654 7.922463 11.872319 8.765986 29 C 6.585894 8.989896 8.558174 12.910360 9.552501 30 C 5.872208 8.207149 7.956629 12.715420 9.086409 31 C 4.524670 6.840763 6.597861 11.468237 7.751418 32 H 6.775036 7.961860 7.054690 8.816203 7.122303 33 H 5.701522 7.620136 7.188879 11.212726 8.035619 34 H 2.488518 4.232425 3.212383 7.091263 3.802150 35 H 2.119648 4.263382 4.327836 9.794863 5.698945 36 H 3.491022 1.079653 2.207180 6.609091 2.937522 37 H 4.821571 2.755354 2.728066 4.586312 2.159695 38 H 6.860647 5.080067 4.649958 2.672600 3.404148 39 H 6.179699 5.874154 4.633319 2.675121 3.403402 40 H 3.774917 4.019332 2.683934 4.596919 2.149118 41 H 4.908980 7.155185 6.301313 9.780765 6.930266 42 H 7.651665 10.057960 9.636492 13.930683 10.625070 43 H 6.513531 8.760977 8.651640 13.602116 9.856188 44 H 3.365324 5.102589 4.957373 9.800006 6.065244 45 H 2.569522 3.920930 3.501265 8.039106 4.419601 46 H 2.772291 4.812812 4.208675 8.596269 5.108739 47 H 2.698199 4.501481 4.415292 9.462104 5.608095 48 H 3.439895 5.716871 5.414790 10.255705 6.541626 21 22 23 24 25 21 C 0.000000 22 C 1.385592 0.000000 23 C 2.408048 1.399079 0.000000 24 C 2.786470 2.423645 1.398546 0.000000 25 C 2.412464 2.787637 2.408769 1.386209 0.000000 26 C 8.013645 9.054173 9.018026 7.927312 6.722049 27 C 8.695283 9.602476 9.368273 8.165732 7.086192 28 C 10.078473 10.986475 10.730780 9.508775 8.452706 29 C 10.826628 11.834220 11.706078 10.540099 9.402840 30 C 10.294951 11.402324 11.436196 10.364209 9.138452 31 C 8.936758 10.067909 10.160567 9.138276 7.880897 32 H 7.868140 8.298781 8.032313 7.293643 6.808870 33 H 9.035279 9.989001 10.046114 9.155788 8.111592 34 H 5.115348 5.998625 5.839310 4.730915 3.555098 35 H 6.791988 8.061153 8.388916 7.537404 6.164460 36 H 2.942608 4.260680 5.270086 5.275889 4.276523 37 H 1.084706 2.134358 3.386502 3.870895 3.399822 38 H 2.148153 1.083979 2.155072 3.404817 3.871578 39 H 3.870469 3.404934 2.154586 1.084012 2.148234 40 H 3.393279 3.871222 3.392356 2.143968 1.083602 41 H 8.260581 9.052961 8.686656 7.431477 6.453519 42 H 11.905076 12.901786 12.746200 11.560880 10.445126 43 H 11.016995 12.176488 12.294310 11.269220 10.010900 44 H 6.999708 8.153706 8.479124 7.727510 6.502471 45 H 5.335315 6.427095 6.729949 6.030322 4.854622 46 H 6.468096 7.454326 7.324602 6.162537 4.931395 47 H 6.815157 7.970513 8.111634 7.135957 5.820691 48 H 7.846830 8.949165 8.943048 7.828782 6.546276 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406076 1.385600 0.000000 29 C 2.823751 2.428175 1.385263 0.000000 30 C 2.442352 2.786093 2.382111 1.390383 0.000000 31 C 1.394686 2.379221 2.721834 2.393509 1.384081 32 H 5.592940 5.533310 6.329103 7.104220 7.151703 33 H 3.016935 3.466144 3.840811 3.854263 3.444286 34 H 3.197916 3.606745 4.991652 5.875804 5.636325 35 H 2.753902 4.036186 4.995103 5.050169 4.094142 36 H 7.296981 8.322682 9.610206 10.028501 9.200967 37 H 8.305059 9.126876 10.494781 11.127821 10.471965 38 H 10.024129 10.616963 12.001476 12.818701 12.341086 39 H 8.159756 8.214815 9.506147 10.630816 10.595899 40 H 5.919451 6.169358 7.514661 8.514277 8.340956 41 H 2.144843 1.081624 2.146941 3.402985 3.867607 42 H 3.906698 3.403274 2.146063 1.083166 2.163176 43 H 3.409198 3.869071 3.379064 2.163259 1.083499 44 H 2.739975 3.975709 4.908694 4.965707 4.040290 45 H 3.460757 4.470129 5.690032 6.117148 5.424763 46 H 3.332526 3.681097 4.778368 5.485460 5.257205 47 H 4.014008 4.747241 5.675270 6.001035 5.437886 48 H 2.671453 3.207947 3.964176 4.282726 3.890011 31 32 33 34 35 31 C 0.000000 32 H 6.445099 0.000000 33 H 2.993795 4.159735 0.000000 34 H 4.437180 4.937651 4.866994 0.000000 35 H 2.818174 7.125257 4.746151 3.514418 0.000000 36 H 7.837398 8.771106 8.554498 5.271103 5.208840 37 H 9.092635 8.320313 9.210767 5.643296 6.801647 38 H 10.992589 9.039578 10.823388 7.017968 8.928478 39 H 9.445164 7.349931 9.430827 5.015102 8.077124 40 H 7.140624 6.467204 7.533280 2.782528 5.625059 41 H 3.366517 5.176232 4.029281 3.162750 4.519356 42 H 3.386906 7.869083 4.616488 6.928538 6.058318 43 H 2.134796 7.947763 3.986803 6.558242 4.566117 44 H 2.807294 5.157486 2.725497 3.621911 2.576468 45 H 4.108325 4.585705 3.809133 2.525238 3.065548 46 H 4.263504 7.361419 6.143539 2.678293 3.060786 47 H 4.441543 8.569495 6.760972 3.927065 2.518159 48 H 3.087394 7.838159 5.629955 3.768986 2.474247 36 37 38 39 40 36 H 0.000000 37 H 2.339662 0.000000 38 H 4.728511 2.460573 0.000000 39 H 6.286280 4.954845 4.298545 0.000000 40 H 4.741145 4.294963 4.955170 2.475184 0.000000 41 H 8.230955 8.804025 10.089776 7.377971 5.492109 42 H 11.092550 12.210965 13.890565 11.611397 9.537048 43 H 9.705159 11.109704 13.083098 11.553787 9.255457 44 H 5.993860 6.997433 8.949243 8.254601 6.084260 45 H 4.827707 5.433518 7.238376 6.608669 4.564015 46 H 5.823898 6.906040 8.482702 6.383301 4.041055 47 H 5.393457 7.008141 8.906711 7.546122 5.146737 48 H 6.714508 8.127245 9.940577 8.091271 5.702727 41 42 43 44 45 41 H 0.000000 42 H 4.287060 0.000000 43 H 4.950651 2.521536 0.000000 44 H 4.457182 5.962041 4.520839 0.000000 45 H 4.538766 7.171915 6.078801 1.773773 0.000000 46 H 3.519753 6.447066 6.092332 4.761169 4.400472 47 H 4.914991 6.922536 6.019564 4.921030 4.847209 48 H 3.563816 5.185559 4.589805 4.429808 4.751433 46 47 48 46 H 0.000000 47 H 1.776847 0.000000 48 H 1.773379 1.772145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329549 0.0729508 0.0654304 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5794932712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5370403399 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.004235 0.001685 -0.002179 Rot= 1.000000 -0.000062 -0.000034 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= 40538928. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 916. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3060 2957. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3031 3004. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534124 A.U. after 8 cycles NFock= 8 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 0.000043962 0.000105860 0.000068284 2 9 0.000012437 0.000010211 -0.000003901 3 9 0.000014632 -0.000004736 -0.000001475 4 8 0.000025690 -0.000005033 0.000067673 5 7 0.000097693 0.000034984 0.000025974 6 7 0.000005529 -0.000057663 -0.000014353 7 7 0.000009184 0.000010656 -0.000020343 8 7 0.000101849 0.000040982 -0.000026177 9 7 0.000015534 0.000040460 0.000076202 10 6 -0.000032825 0.000028951 0.000025340 11 6 0.000002902 0.000023949 -0.000027808 12 6 -0.000044430 0.000040082 0.000004255 13 6 -0.000003969 -0.000024877 0.000030064 14 6 -0.000063316 -0.000021762 -0.000010168 15 6 0.000013350 0.000003490 -0.000023003 16 6 -0.000061872 -0.000068712 -0.000024046 17 6 -0.000036302 -0.000088994 -0.000013245 18 6 -0.000015955 0.000073115 -0.000011424 19 6 -0.000025789 -0.000084242 -0.000166940 20 6 -0.000028784 0.000017535 -0.000000017 21 6 -0.000025265 0.000004430 0.000068978 22 6 -0.000049591 0.000027575 0.000035686 23 6 -0.000000166 0.000042908 0.000056734 24 6 0.000050240 -0.000014861 -0.000043703 25 6 0.000058462 -0.000028173 -0.000018859 26 6 0.000002792 0.000004985 0.000000318 27 6 -0.000011683 0.000006265 0.000007631 28 6 0.000007642 -0.000003494 -0.000007950 29 6 -0.000026909 0.000017321 0.000017393 30 6 -0.000003264 0.000010903 -0.000010497 31 6 -0.000009037 -0.000038807 -0.000019452 32 1 -0.000005340 -0.000006872 0.000001141 33 1 0.000005417 -0.000002210 0.000016105 34 1 -0.000021456 -0.000009807 -0.000043987 35 1 0.000008069 -0.000041805 0.000011976 36 1 -0.000014017 -0.000011030 -0.000003057 37 1 0.000010438 -0.000014521 0.000008832 38 1 -0.000020211 0.000007632 -0.000000088 39 1 0.000003187 -0.000001100 -0.000018927 40 1 0.000010858 -0.000008275 0.000003816 41 1 0.000002201 -0.000008522 -0.000004269 42 1 -0.000002994 0.000004088 -0.000004578 43 1 0.000005557 0.000000651 -0.000001668 44 1 0.000006597 -0.000023504 0.000024927 45 1 -0.000020334 -0.000005282 -0.000021829 46 1 -0.000003001 -0.000008303 0.000002723 47 1 0.000015198 0.000021879 -0.000000596 48 1 -0.000002911 0.000003670 -0.000011692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166940 RMS 0.000034659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000132357 RMS 0.000024335 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -7.21D-07 DEPred=-1.75D-06 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.43D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00269 0.00294 0.00482 0.00760 0.00892 Eigenvalues --- 0.01095 0.01112 0.01269 0.01531 0.01630 Eigenvalues --- 0.01649 0.01732 0.01787 0.01801 0.01965 Eigenvalues --- 0.02104 0.02107 0.02157 0.02163 0.02192 Eigenvalues --- 0.02192 0.02205 0.02212 0.02216 0.02219 Eigenvalues --- 0.02222 0.02242 0.02245 0.02252 0.02260 Eigenvalues --- 0.02273 0.02279 0.02380 0.02456 0.02478 Eigenvalues --- 0.02532 0.02997 0.03163 0.04355 0.04610 Eigenvalues --- 0.05074 0.05393 0.05464 0.05587 0.05636 Eigenvalues --- 0.05865 0.06806 0.07774 0.09461 0.12661 Eigenvalues --- 0.15584 0.15917 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16021 0.16060 0.16299 0.17704 Eigenvalues --- 0.18485 0.19001 0.20628 0.21970 0.22111 Eigenvalues --- 0.22374 0.22869 0.23290 0.23511 0.23679 Eigenvalues --- 0.24042 0.24238 0.24563 0.24933 0.24992 Eigenvalues --- 0.24997 0.24999 0.25133 0.25186 0.26068 Eigenvalues --- 0.26638 0.27793 0.28916 0.29105 0.30029 Eigenvalues --- 0.30806 0.32169 0.33116 0.34486 0.34523 Eigenvalues --- 0.34611 0.34644 0.34849 0.34935 0.35199 Eigenvalues --- 0.35400 0.35496 0.35506 0.35559 0.35568 Eigenvalues --- 0.35612 0.35789 0.35899 0.36035 0.36112 Eigenvalues --- 0.36999 0.39133 0.40247 0.41968 0.42585 Eigenvalues --- 0.43166 0.43398 0.44167 0.45837 0.46658 Eigenvalues --- 0.46803 0.46942 0.46993 0.47147 0.47624 Eigenvalues --- 0.47883 0.48216 0.48691 0.50177 0.52074 Eigenvalues --- 0.52193 0.53581 0.53965 0.56125 0.59594 Eigenvalues --- 0.64079 0.64581 1.28306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.11606870D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64302 0.38891 -0.01773 -0.01108 -0.00312 Iteration 1 RMS(Cart)= 0.00137885 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27958 0.00001 -0.00002 -0.00002 -0.00005 3.27953 R2 3.24847 -0.00002 -0.00003 0.00004 0.00000 3.24847 R3 2.56285 -0.00001 -0.00006 0.00010 0.00004 2.56290 R4 2.53566 0.00001 0.00015 -0.00022 -0.00008 2.53558 R5 2.64894 0.00002 0.00018 -0.00029 -0.00011 2.64883 R6 1.83715 -0.00003 0.00009 -0.00016 -0.00007 1.83709 R7 2.55471 -0.00002 -0.00004 0.00003 -0.00001 2.55470 R8 2.54385 0.00003 -0.00005 0.00011 0.00006 2.54391 R9 2.73053 0.00009 0.00013 -0.00013 0.00001 2.73054 R10 2.49386 0.00000 -0.00001 0.00004 0.00002 2.49389 R11 2.56895 0.00002 0.00004 -0.00006 -0.00003 2.56893 R12 2.49256 0.00000 0.00002 -0.00005 -0.00003 2.49253 R13 2.46004 0.00002 0.00002 0.00000 0.00002 2.46006 R14 2.60670 0.00002 0.00001 0.00000 0.00001 2.60671 R15 2.19084 0.00004 0.00002 -0.00003 -0.00001 2.19083 R16 2.04185 -0.00001 -0.00002 0.00002 0.00000 2.04185 R17 2.04213 -0.00002 -0.00002 0.00002 0.00000 2.04213 R18 2.93599 0.00004 -0.00003 0.00010 0.00007 2.93606 R19 2.06160 -0.00002 -0.00005 0.00006 0.00001 2.06161 R20 2.06096 -0.00002 -0.00003 0.00003 0.00000 2.06097 R21 2.95588 0.00000 -0.00001 0.00002 0.00001 2.95588 R22 2.88408 0.00003 -0.00005 0.00012 0.00007 2.88415 R23 2.90151 0.00000 0.00001 0.00000 0.00001 2.90152 R24 2.84632 -0.00002 -0.00004 0.00003 -0.00001 2.84632 R25 2.06480 -0.00003 -0.00003 0.00001 -0.00002 2.06478 R26 2.06317 0.00000 0.00001 0.00000 0.00000 2.06317 R27 2.06482 -0.00002 -0.00001 -0.00002 -0.00003 2.06480 R28 2.06415 0.00001 -0.00001 0.00003 0.00002 2.06417 R29 2.58118 0.00002 0.00001 0.00000 0.00001 2.58119 R30 2.04025 0.00001 0.00000 0.00001 0.00001 2.04026 R31 2.78689 0.00001 0.00003 -0.00005 -0.00001 2.78687 R32 2.71399 -0.00005 -0.00002 0.00000 -0.00003 2.71396 R33 2.64474 0.00006 0.00003 0.00001 0.00004 2.64478 R34 2.64385 0.00008 0.00003 0.00001 0.00004 2.64389 R35 2.61839 -0.00003 0.00003 -0.00009 -0.00005 2.61834 R36 2.04980 -0.00001 -0.00002 0.00002 0.00000 2.04980 R37 2.64388 0.00007 0.00001 0.00006 0.00006 2.64394 R38 2.04842 0.00000 -0.00002 0.00003 0.00002 2.04844 R39 2.64287 0.00004 0.00002 0.00000 0.00001 2.64288 R40 2.61955 -0.00003 0.00002 -0.00006 -0.00004 2.61951 R41 2.04849 0.00001 -0.00002 0.00004 0.00002 2.04851 R42 2.04771 0.00000 -0.00001 0.00001 0.00000 2.04771 R43 2.63331 0.00000 0.00001 -0.00002 -0.00002 2.63330 R44 2.63558 0.00001 0.00001 0.00000 0.00001 2.63558 R45 2.61840 0.00001 -0.00004 0.00007 0.00004 2.61844 R46 2.04397 0.00001 0.00001 -0.00001 0.00000 2.04397 R47 2.61777 0.00002 0.00000 0.00001 0.00001 2.61778 R48 2.62744 -0.00002 -0.00001 0.00000 0.00000 2.62744 R49 2.04689 0.00001 0.00000 0.00000 0.00000 2.04689 R50 2.61553 0.00000 0.00002 -0.00004 -0.00002 2.61551 R51 2.04752 0.00000 -0.00001 0.00001 0.00000 2.04752 A1 1.56220 0.00001 -0.00005 0.00010 0.00004 1.56224 A2 1.86722 -0.00002 -0.00004 0.00002 -0.00002 1.86720 A3 1.91274 0.00002 0.00017 -0.00024 -0.00006 1.91267 A4 2.10675 -0.00003 -0.00013 0.00023 0.00011 2.10686 A5 2.26132 0.00002 -0.00006 0.00005 -0.00001 2.26131 A6 1.78642 -0.00002 -0.00028 0.00038 0.00010 1.78652 A7 1.78508 -0.00001 -0.00023 0.00032 0.00009 1.78517 A8 1.95896 -0.00005 -0.00005 0.00001 -0.00003 1.95893 A9 2.01123 0.00002 0.00030 -0.00041 -0.00011 2.01111 A10 2.12202 -0.00002 -0.00016 0.00020 0.00004 2.12206 A11 2.14992 0.00000 -0.00014 0.00021 0.00008 2.15000 A12 1.92928 0.00000 0.00003 -0.00005 -0.00002 1.92926 A13 2.14410 0.00000 0.00003 -0.00003 0.00000 2.14410 A14 2.20980 0.00000 -0.00006 0.00008 0.00002 2.20982 A15 1.95472 0.00004 0.00002 0.00015 0.00017 1.95488 A16 1.90598 0.00000 -0.00009 0.00023 0.00014 1.90612 A17 1.85561 0.00000 -0.00001 -0.00002 -0.00003 1.85558 A18 1.92841 0.00000 0.00015 -0.00017 -0.00002 1.92839 A19 1.91824 -0.00004 -0.00007 -0.00011 -0.00018 1.91805 A20 1.89883 0.00000 -0.00001 -0.00008 -0.00009 1.89874 A21 1.91677 -0.00001 -0.00014 0.00014 0.00000 1.91677 A22 1.92930 -0.00002 -0.00002 -0.00004 -0.00006 1.92924 A23 1.86673 0.00001 0.00005 -0.00005 0.00000 1.86673 A24 1.91661 0.00000 -0.00006 0.00009 0.00003 1.91665 A25 1.90672 0.00002 0.00011 -0.00002 0.00009 1.90682 A26 1.92703 0.00000 0.00007 -0.00013 -0.00006 1.92697 A27 1.94230 -0.00001 0.00009 -0.00020 -0.00011 1.94220 A28 1.92778 -0.00009 -0.00020 0.00004 -0.00015 1.92763 A29 1.88453 0.00004 0.00009 -0.00001 0.00008 1.88461 A30 1.91517 0.00008 0.00001 0.00010 0.00011 1.91527 A31 1.90371 -0.00003 0.00000 0.00000 0.00001 1.90372 A32 1.88919 0.00000 0.00000 0.00007 0.00007 1.88926 A33 1.92002 0.00001 0.00015 -0.00023 -0.00008 1.91994 A34 1.92811 -0.00002 -0.00009 0.00011 0.00002 1.92812 A35 1.92808 0.00000 -0.00002 0.00006 0.00004 1.92812 A36 1.89999 0.00000 -0.00003 0.00004 0.00001 1.89999 A37 1.89499 0.00000 0.00005 -0.00007 -0.00002 1.89497 A38 1.89194 0.00000 -0.00005 0.00009 0.00004 1.89198 A39 1.98435 0.00002 0.00007 -0.00007 0.00000 1.98435 A40 2.14129 0.00005 -0.00001 0.00023 0.00022 2.14152 A41 2.15746 -0.00007 -0.00005 -0.00015 -0.00020 2.15725 A42 1.92621 -0.00002 0.00006 -0.00013 -0.00007 1.92613 A43 2.11210 0.00000 -0.00006 0.00006 0.00001 2.11210 A44 2.24460 0.00002 0.00001 0.00007 0.00008 2.24468 A45 1.99296 0.00003 -0.00003 0.00008 0.00006 1.99302 A46 2.08170 -0.00002 0.00002 -0.00007 -0.00005 2.08166 A47 2.20846 -0.00001 0.00001 -0.00002 -0.00001 2.20844 A48 2.11425 0.00000 -0.00002 0.00004 0.00002 2.11427 A49 2.09043 -0.00002 0.00000 -0.00004 -0.00004 2.09039 A50 2.07850 0.00002 0.00002 0.00000 0.00002 2.07852 A51 2.10685 -0.00002 -0.00001 -0.00001 -0.00002 2.10683 A52 2.09855 0.00002 0.00003 0.00001 0.00004 2.09859 A53 2.07760 -0.00001 -0.00002 0.00000 -0.00002 2.07758 A54 2.08930 -0.00002 -0.00004 0.00005 0.00001 2.08930 A55 2.10122 -0.00001 -0.00004 0.00002 -0.00002 2.10121 A56 2.09262 0.00003 0.00009 -0.00007 0.00001 2.09263 A57 2.09245 0.00001 -0.00002 0.00007 0.00005 2.09250 A58 2.09514 -0.00006 -0.00007 0.00001 -0.00006 2.09509 A59 2.09558 0.00005 0.00009 -0.00009 0.00001 2.09559 A60 2.09023 -0.00003 -0.00007 0.00007 0.00000 2.09022 A61 2.09256 0.00003 0.00009 -0.00008 0.00001 2.09257 A62 2.10039 0.00000 -0.00002 0.00001 0.00000 2.10039 A63 2.10584 0.00000 0.00002 -0.00003 -0.00001 2.10583 A64 2.08343 0.00001 0.00004 -0.00003 0.00001 2.08344 A65 2.09391 -0.00001 -0.00006 0.00005 -0.00001 2.09390 A66 2.09783 0.00001 -0.00002 0.00003 0.00001 2.09783 A67 2.14015 0.00001 0.00004 -0.00003 0.00001 2.14016 A68 2.04466 -0.00001 -0.00001 0.00001 -0.00001 2.04465 A69 2.09340 0.00000 -0.00001 0.00002 0.00001 2.09341 A70 2.08729 0.00000 0.00006 -0.00010 -0.00003 2.08725 A71 2.10245 -0.00001 -0.00005 0.00007 0.00002 2.10247 A72 2.07116 -0.00001 -0.00006 0.00008 0.00002 2.07118 A73 2.07566 0.00001 0.00001 0.00000 0.00001 2.07567 A74 2.13636 -0.00001 0.00005 -0.00008 -0.00003 2.13633 A75 2.06358 0.00000 -0.00003 0.00005 0.00002 2.06359 A76 2.09937 0.00000 0.00008 -0.00012 -0.00004 2.09933 A77 2.12024 -0.00001 -0.00005 0.00007 0.00002 2.12026 A78 2.08114 0.00000 0.00000 -0.00001 -0.00001 2.08113 A79 2.11991 0.00000 -0.00006 0.00009 0.00003 2.11994 A80 2.08214 0.00001 0.00005 -0.00007 -0.00002 2.08212 A81 2.08495 0.00000 0.00000 0.00001 0.00000 2.08495 A82 2.05095 -0.00001 -0.00001 -0.00002 -0.00002 2.05093 A83 2.14724 0.00002 0.00001 0.00001 0.00002 2.14725 A84 3.14167 -0.00013 -0.00080 -0.00330 -0.00410 3.13757 A85 3.14525 -0.00009 -0.00082 -0.00175 -0.00257 3.14268 D1 0.00063 -0.00006 -0.00092 -0.00050 -0.00142 -0.00078 D2 3.12873 -0.00003 -0.00048 0.00031 -0.00017 3.12856 D3 0.00715 0.00006 0.00086 0.00055 0.00141 0.00856 D4 -3.11080 0.00002 0.00025 0.00038 0.00063 -3.11017 D5 1.20772 0.00001 0.00076 -0.00006 0.00070 1.20843 D6 -0.90974 0.00002 0.00094 -0.00024 0.00070 -0.90904 D7 -3.00829 0.00003 0.00084 -0.00003 0.00081 -3.00748 D8 0.00651 0.00002 0.00025 -0.00006 0.00019 0.00670 D9 3.08081 0.00002 0.00009 0.00060 0.00069 3.08150 D10 -0.00840 -0.00001 -0.00019 0.00011 -0.00008 -0.00847 D11 3.13688 0.00000 0.00017 -0.00034 -0.00017 3.13671 D12 -3.07492 -0.00001 -0.00001 -0.00063 -0.00064 -3.07556 D13 0.07035 0.00000 0.00035 -0.00108 -0.00073 0.06962 D14 -1.60807 0.00002 0.00031 0.00026 0.00056 -1.60751 D15 2.53331 -0.00001 0.00017 0.00021 0.00037 2.53369 D16 0.48737 0.00000 0.00022 0.00020 0.00042 0.48779 D17 1.45125 0.00003 0.00013 0.00105 0.00118 1.45243 D18 -0.69055 0.00000 -0.00001 0.00100 0.00099 -0.68956 D19 -2.73649 0.00001 0.00005 0.00099 0.00103 -2.73546 D20 -0.00278 -0.00002 -0.00024 -0.00001 -0.00025 -0.00304 D21 3.13169 0.00000 -0.00001 0.00000 -0.00001 3.13168 D22 -0.00202 0.00001 0.00014 0.00007 0.00021 -0.00181 D23 -3.13636 0.00000 -0.00010 0.00006 -0.00004 -3.13640 D24 0.00615 0.00000 0.00003 -0.00011 -0.00007 0.00607 D25 -3.13930 -0.00001 -0.00034 0.00037 0.00002 -3.13928 D26 -0.00826 0.00004 0.00070 0.00031 0.00101 -0.00725 D27 -3.13621 0.00001 0.00027 -0.00052 -0.00025 -3.13646 D28 0.01415 0.00001 -0.00002 0.00014 0.00012 0.01427 D29 -3.13875 -0.00001 -0.00015 -0.00018 -0.00033 -3.13908 D30 0.92581 0.00000 -0.00042 -0.00081 -0.00123 0.92459 D31 3.05088 -0.00003 -0.00057 -0.00071 -0.00128 3.04960 D32 -1.11648 -0.00002 -0.00046 -0.00082 -0.00128 -1.11776 D33 3.05484 0.00003 -0.00042 -0.00053 -0.00095 3.05389 D34 -1.10328 0.00000 -0.00057 -0.00043 -0.00100 -1.10428 D35 1.01254 0.00001 -0.00046 -0.00054 -0.00100 1.01154 D36 -1.13267 0.00000 -0.00038 -0.00080 -0.00118 -1.13384 D37 0.99240 -0.00002 -0.00053 -0.00070 -0.00123 0.99117 D38 3.10823 -0.00002 -0.00041 -0.00082 -0.00123 3.10699 D39 -1.02892 -0.00002 -0.00055 0.00053 -0.00002 -1.02894 D40 1.10284 0.00001 -0.00061 0.00056 -0.00006 1.10278 D41 -3.11770 -0.00001 -0.00067 0.00065 -0.00001 -3.11771 D42 3.13670 0.00000 -0.00032 0.00032 0.00000 3.13670 D43 -1.01472 0.00003 -0.00039 0.00035 -0.00004 -1.01476 D44 1.04792 0.00001 -0.00044 0.00045 0.00001 1.04793 D45 1.03312 -0.00002 -0.00046 0.00037 -0.00009 1.03303 D46 -3.11830 0.00001 -0.00052 0.00039 -0.00013 -3.11843 D47 -1.05565 -0.00001 -0.00058 0.00049 -0.00009 -1.05574 D48 -0.03587 -0.00001 -0.00021 0.00048 0.00027 -0.03560 D49 -3.14090 -0.00001 -0.00030 0.00046 0.00016 -3.14074 D50 2.03783 0.00000 -0.00029 0.00061 0.00032 2.03814 D51 -1.06720 -0.00001 -0.00038 0.00059 0.00021 -1.06699 D52 -2.13587 0.00001 -0.00025 0.00063 0.00038 -2.13550 D53 1.04228 0.00000 -0.00034 0.00061 0.00027 1.04255 D54 1.00148 -0.00003 0.00019 -0.00028 -0.00009 1.00139 D55 3.09956 -0.00003 0.00019 -0.00031 -0.00012 3.09944 D56 -1.09038 -0.00004 0.00005 -0.00009 -0.00004 -1.09041 D57 -1.13757 0.00004 0.00038 -0.00027 0.00010 -1.13747 D58 0.96051 0.00004 0.00037 -0.00030 0.00007 0.96058 D59 3.05376 0.00003 0.00024 -0.00008 0.00015 3.05392 D60 3.07882 0.00001 0.00037 -0.00041 -0.00005 3.07878 D61 -1.10628 0.00000 0.00036 -0.00044 -0.00008 -1.10636 D62 0.98697 0.00000 0.00023 -0.00022 0.00000 0.98698 D63 2.36773 -0.00001 0.00097 -0.00310 -0.00212 2.36560 D64 -0.78871 0.00003 0.00145 -0.00220 -0.00075 -0.78946 D65 -1.76782 -0.00003 0.00096 -0.00325 -0.00229 -1.77011 D66 1.35893 0.00001 0.00144 -0.00235 -0.00091 1.35802 D67 0.30794 -0.00002 0.00097 -0.00315 -0.00218 0.30576 D68 -2.84850 0.00002 0.00145 -0.00225 -0.00080 -2.84930 D69 -0.01338 -0.00005 -0.00067 -0.00051 -0.00118 -0.01456 D70 3.14049 -0.00004 -0.00052 -0.00017 -0.00069 3.13980 D71 3.10229 -0.00001 0.00000 -0.00032 -0.00032 3.10197 D72 -0.02702 0.00001 0.00015 0.00002 0.00016 -0.02686 D73 2.82755 0.00001 -0.00004 0.00087 0.00083 2.82837 D74 -0.31338 0.00001 0.00000 0.00079 0.00079 -0.31260 D75 -0.32689 0.00000 -0.00020 0.00051 0.00032 -0.32657 D76 2.81537 0.00000 -0.00015 0.00043 0.00028 2.81565 D77 3.12933 0.00000 0.00009 -0.00013 -0.00004 3.12929 D78 -0.03305 0.00000 0.00014 -0.00017 -0.00002 -0.03307 D79 -0.01292 0.00000 0.00004 -0.00004 0.00000 -0.01292 D80 3.10788 0.00000 0.00010 -0.00008 0.00002 3.10790 D81 -3.13292 0.00000 -0.00008 0.00012 0.00004 -3.13288 D82 0.00352 0.00000 -0.00008 0.00011 0.00003 0.00355 D83 0.00933 0.00000 -0.00004 0.00004 0.00000 0.00933 D84 -3.13742 0.00000 -0.00004 0.00003 -0.00001 -3.13743 D85 0.00730 0.00000 -0.00001 -0.00002 -0.00003 0.00726 D86 3.13860 0.00000 0.00000 0.00004 0.00004 3.13865 D87 -3.11375 0.00000 -0.00007 0.00002 -0.00005 -3.11380 D88 0.01755 0.00000 -0.00006 0.00008 0.00003 0.01758 D89 3.14005 0.00001 -0.00003 0.00020 0.00017 3.14022 D90 0.00203 0.00000 -0.00003 0.00009 0.00007 0.00210 D91 0.00870 0.00000 -0.00005 0.00014 0.00009 0.00879 D92 -3.12933 0.00000 -0.00004 0.00003 -0.00001 -3.12934 D93 3.13960 -0.00001 0.00004 -0.00021 -0.00017 3.13943 D94 0.00020 0.00000 0.00004 -0.00016 -0.00011 0.00008 D95 -0.00557 0.00000 0.00003 -0.00010 -0.00007 -0.00563 D96 3.13821 0.00000 0.00004 -0.00005 -0.00001 3.13820 D97 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D98 -3.13659 0.00000 0.00000 0.00004 0.00004 -3.13655 D99 3.13921 0.00000 0.00000 -0.00002 -0.00002 3.13919 D100 0.00280 0.00000 0.00000 -0.00001 -0.00001 0.00279 D101 -3.10645 0.00000 -0.00003 0.00000 -0.00003 -3.10648 D102 0.02494 0.00000 0.00009 -0.00018 -0.00009 0.02485 D103 0.00053 0.00001 0.00006 0.00002 0.00007 0.00060 D104 3.13192 0.00001 0.00018 -0.00017 0.00001 3.13193 D105 -0.02666 0.00001 -0.00003 0.00037 0.00035 -0.02631 D106 3.10443 0.00000 0.00008 -0.00011 -0.00003 3.10440 D107 -3.13273 0.00000 -0.00011 0.00035 0.00024 -3.13249 D108 -0.00164 -0.00001 -0.00001 -0.00012 -0.00014 -0.00178 D109 3.14073 0.00000 -0.00002 -0.00001 -0.00003 3.14070 D110 0.00099 0.00000 -0.00008 0.00012 0.00004 0.00103 D111 0.00943 0.00000 -0.00014 0.00017 0.00003 0.00947 D112 -3.13031 0.00000 -0.00021 0.00031 0.00010 -3.13021 D113 -3.14116 0.00000 -0.00001 -0.00002 -0.00003 -3.14119 D114 -0.00109 0.00000 -0.00002 0.00003 0.00001 -0.00107 D115 -0.00143 0.00000 0.00006 -0.00015 -0.00009 -0.00152 D116 3.13865 0.00000 0.00005 -0.00010 -0.00005 3.13859 D117 0.00033 0.00000 -0.00001 0.00004 0.00003 0.00036 D118 3.14135 0.00000 -0.00001 0.00000 -0.00001 3.14134 D119 -3.13973 0.00000 0.00000 -0.00001 -0.00001 -3.13974 D120 0.00130 0.00000 -0.00001 -0.00004 -0.00005 0.00125 D121 3.13250 -0.00001 0.00009 -0.00037 -0.00029 3.13222 D122 0.00123 0.00000 -0.00001 0.00010 0.00008 0.00131 D123 -0.00853 -0.00001 0.00009 -0.00034 -0.00025 -0.00878 D124 -3.13981 0.00001 -0.00001 0.00013 0.00012 -3.13969 Item Value Threshold Converged? Maximum Force 0.000132 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.008222 0.000006 NO RMS Displacement 0.001379 0.000004 NO Predicted change in Energy=-8.018087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989306 7.921819 6.665542 2 9 0 -2.032158 10.801370 2.838032 3 9 0 2.386021 9.510005 -0.022592 4 8 0 1.075627 8.398589 4.441698 5 7 0 1.121087 11.152947 5.093431 6 7 0 2.125767 10.889673 5.958823 7 7 0 2.742290 12.496837 4.490527 8 7 0 -0.504956 7.358606 6.483615 9 7 0 3.778808 4.288709 11.997798 10 6 0 3.069509 11.720105 5.557124 11 6 0 1.510590 12.105995 4.226143 12 6 0 -0.106988 10.392716 5.134997 13 6 0 -0.066252 9.168136 4.179635 14 6 0 -1.360687 8.309341 4.362895 15 6 0 -1.358518 7.091584 3.427712 16 6 0 -1.491160 7.852743 5.792283 17 6 0 -2.206048 7.237482 8.034193 18 6 0 -0.886498 7.011746 7.763024 19 6 0 2.993656 4.751912 11.281526 20 6 0 0.113204 6.438112 8.683038 21 6 0 -0.104261 6.415595 10.065413 22 6 0 0.834568 5.861359 10.920521 23 6 0 2.017092 5.325841 10.398630 24 6 0 2.249948 5.352980 9.019865 25 6 0 1.302286 5.906014 8.172750 26 6 0 0.048016 9.657688 2.738577 27 6 0 1.173591 9.344483 1.979123 28 6 0 1.291037 9.826493 0.685363 29 6 0 0.321358 10.623452 0.099233 30 6 0 -0.807125 10.942940 0.845968 31 6 0 -0.922447 10.459014 2.137542 32 1 0 4.027008 11.772189 6.055087 33 1 0 0.872119 12.476794 3.437051 34 1 0 0.946393 7.986162 5.312483 35 1 0 -2.220517 8.940352 4.125485 36 1 0 -2.754128 7.023040 8.939337 37 1 0 -1.005293 6.851082 10.483842 38 1 0 0.662007 5.849150 11.990616 39 1 0 3.168540 4.940107 8.618825 40 1 0 1.477097 5.924599 7.103502 41 1 0 1.955077 8.732984 2.409536 42 1 0 0.449768 10.983828 -0.914123 43 1 0 -1.597536 11.562550 0.439390 44 1 0 -0.942789 11.046686 4.882116 45 1 0 -0.223989 10.055695 6.165614 46 1 0 -0.470234 6.483181 3.608795 47 1 0 -2.247027 6.478468 3.596558 48 1 0 -1.353910 7.411852 2.383415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.884442 0.000000 3 F 8.726260 5.419512 0.000000 4 O 4.657948 4.243045 4.783541 0.000000 5 N 5.459583 3.892735 5.520237 2.830779 0.000000 6 N 5.955802 5.199565 6.143984 3.099994 1.351887 7 N 7.649357 5.329231 5.423683 4.424452 2.190396 8 N 2.553880 5.241683 7.437540 2.783745 4.355875 9 N 9.350926 12.652407 13.179210 9.016261 10.092151 10 C 7.236353 5.853592 6.040276 4.031402 2.081593 11 C 6.611131 4.022433 5.055423 3.739052 1.346181 12 C 4.093367 3.024786 5.796120 2.419873 1.444938 13 C 4.034512 2.886545 4.877421 1.401701 2.486819 14 C 2.846886 2.997714 5.891682 2.439221 3.844343 15 C 3.719181 3.816285 5.636926 2.943041 5.041600 16 C 1.735453 4.208881 7.182745 2.951343 4.266564 17 C 1.719016 6.303302 9.547945 5.002358 5.920200 18 C 2.540571 6.318966 8.807185 4.099327 5.320401 19 C 8.194599 11.538949 12.279730 7.985007 9.097927 20 C 3.987135 7.602940 9.507378 4.770608 6.010888 21 C 4.706518 8.671034 10.841805 6.078699 6.976000 22 C 6.080489 9.896891 11.639216 6.962097 7.876418 23 C 6.763067 10.175485 11.235889 6.768544 7.931149 24 C 6.292182 9.286358 9.953161 5.622667 7.094422 25 C 4.975229 7.971339 9.018141 4.492778 6.086488 26 C 5.259242 2.375926 3.621068 2.354132 2.988749 27 C 6.427769 3.624510 2.346113 2.639808 3.601696 28 C 7.596819 4.077744 1.341773 4.024346 4.606455 29 C 7.834267 3.615483 2.348923 4.937199 5.085464 30 C 6.910610 2.342876 3.606090 4.790381 4.669373 31 C 5.586774 1.356228 4.063590 3.680595 3.659898 32 H 8.026622 6.928595 6.689432 4.763911 3.122919 33 H 6.788339 3.405979 4.802382 4.205054 2.134983 34 H 4.162288 4.787491 5.732159 0.972144 3.179155 35 H 2.842593 2.270772 6.225050 3.355304 4.122961 36 H 2.456268 7.212692 10.626490 6.065304 6.845757 37 H 4.434207 8.667043 11.355881 6.575144 7.216928 38 H 6.781184 10.749549 12.676406 7.978527 8.712759 39 H 7.115124 9.737517 9.806651 5.812897 7.431005 40 H 4.912174 7.368310 8.028854 3.656092 5.612731 41 H 6.574078 4.512192 2.589348 2.239404 3.708780 42 H 8.868735 4.502435 2.591536 5.979965 6.047312 43 H 7.345538 2.553777 4.505008 5.759767 5.405440 44 H 4.139280 2.329202 6.123604 3.358629 2.077385 45 H 3.528503 3.859833 6.738236 2.721560 2.040285 46 H 4.214156 4.656226 5.523299 2.598500 5.152005 47 H 3.471729 4.394202 6.614651 3.929524 5.952778 48 H 4.612071 3.486478 4.917133 3.333591 5.240762 6 7 8 9 10 6 N 0.000000 7 N 2.262514 0.000000 8 N 4.434472 6.396750 0.000000 9 N 9.098049 11.171698 7.627655 0.000000 10 C 1.319708 1.359417 5.714705 9.859565 0.000000 11 C 2.204554 1.318992 5.629947 11.254039 2.085821 12 C 2.431223 3.600146 3.344095 9.972780 3.468470 13 C 3.306681 4.366326 2.962294 9.985838 4.271184 14 C 4.621737 5.863943 2.476616 10.043487 5.717178 15 C 5.742146 6.867529 3.184087 10.377600 6.750187 16 C 4.725763 6.417497 1.301810 8.887256 5.984269 17 C 6.034093 8.043906 2.304925 7.760408 7.352637 18 C 5.231367 7.345989 1.379411 6.863914 6.533347 19 C 8.170466 10.303626 6.484990 1.159339 9.018328 20 C 5.593582 7.822876 2.463106 5.389269 6.812527 21 C 6.469504 8.727182 3.725467 4.830733 7.650837 22 C 7.181197 9.434712 4.870545 3.507464 8.251417 23 C 7.118984 9.319591 5.081358 2.595501 8.089151 24 C 6.327746 8.473016 4.247893 3.512573 7.294007 25 C 5.515111 7.685787 2.868680 4.835270 6.615756 26 C 4.025521 4.288264 4.429093 11.334810 4.618137 27 C 4.374044 4.324962 5.201123 11.520498 4.694696 28 C 5.443942 4.869922 6.552540 12.838507 5.521121 29 C 6.136901 5.352938 7.218196 13.916134 6.208345 30 C 5.894572 5.319375 6.687437 13.772178 6.150387 31 C 4.907062 4.808280 5.354921 12.545880 5.405516 32 H 2.098290 2.150224 6.340508 9.559283 1.080502 33 H 3.232633 2.146568 6.113405 12.197539 3.145761 34 H 3.199852 4.924128 1.967687 8.147833 4.302301 35 H 5.104034 6.116477 3.317506 10.936315 6.144997 36 H 6.902730 8.942313 3.346931 7.714273 8.210756 37 H 6.825654 9.046477 4.063217 5.634309 8.036414 38 H 7.995749 10.235754 5.828149 3.485609 9.036260 39 H 6.600024 8.621409 4.889052 3.494883 7.439905 40 H 5.136441 7.184891 2.523721 5.650500 6.206041 41 H 4.156667 4.372278 4.953664 10.724380 4.480196 42 H 7.074972 6.062598 8.293387 14.920618 7.020127 43 H 6.691777 6.009883 7.443087 14.676874 6.928010 44 H 3.255762 3.979458 4.044556 10.890210 4.124035 45 H 2.501925 4.190930 2.730267 9.126603 3.740006 46 H 5.628412 6.874722 3.005356 9.656368 6.614464 47 H 6.645325 7.868496 3.484904 10.568187 7.719076 48 H 6.081688 6.861184 4.187505 11.337336 6.942629 11 12 13 14 15 11 C 0.000000 12 C 2.525450 0.000000 13 C 3.334608 1.553697 0.000000 14 C 4.762091 2.551148 1.564185 0.000000 15 C 5.832117 3.921559 2.558791 1.535417 0.000000 16 C 5.436308 2.966382 2.522153 1.506205 2.487600 17 C 7.212285 4.771466 4.812875 3.916880 4.686071 18 C 6.648829 4.352599 4.261866 3.670080 4.361663 19 C 10.298565 8.900139 8.905219 8.915327 9.278894 20 C 7.344488 5.317516 5.269333 4.933304 5.496493 21 C 8.311766 6.334548 6.497715 6.138696 6.788902 22 C 9.179715 7.408914 7.562129 7.335817 7.903496 23 C 9.182953 7.608598 7.601279 7.532646 7.943946 24 C 8.314423 6.785741 6.583921 6.592732 6.878658 25 C 7.352473 5.598615 5.334726 5.232819 5.567839 26 C 3.216548 2.511399 1.526227 2.537891 3.006349 27 C 3.576118 3.563456 2.531909 3.629939 3.685857 28 C 4.216807 4.698333 3.805996 4.780966 4.692585 29 C 4.543522 5.059214 4.349468 5.134511 5.135645 30 C 4.260292 4.380492 3.848657 4.428436 4.669302 31 C 3.604784 3.107106 2.563119 3.124955 3.632394 32 H 3.128709 4.454148 5.201268 6.624355 7.603621 33 H 1.080650 2.860952 3.518406 4.817703 5.828920 34 H 4.297845 2.632986 1.925060 2.515707 3.108898 35 H 4.894138 2.755990 2.166951 1.092633 2.155893 36 H 8.138700 5.730188 5.872041 4.953793 5.685985 37 H 8.550004 6.477674 6.781855 6.302286 7.069057 38 H 10.007759 8.260439 8.518066 8.265952 8.885352 39 H 8.567053 7.252385 6.931559 7.069553 7.216007 40 H 6.818355 5.133070 4.631571 4.609874 4.786856 41 H 3.856791 3.799337 2.721833 3.871611 3.835464 42 H 5.367210 6.103380 5.432255 6.186886 6.104998 43 H 4.929024 5.063494 4.697604 5.102290 5.383005 44 H 2.751637 1.090958 2.188777 2.817319 4.234496 45 H 3.312709 1.090616 2.180999 2.755291 4.191565 46 H 5.993397 4.212565 2.774534 2.167125 1.091784 47 H 6.795964 4.718888 3.511421 2.173699 1.092643 48 H 5.799654 4.244004 2.822942 2.173448 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432236 0.000000 18 C 2.226368 1.365907 0.000000 19 C 7.736958 6.615146 5.704586 0.000000 20 C 3.596057 2.537503 1.474749 4.229943 0.000000 21 C 4.716834 3.036258 2.503654 3.720734 1.399556 22 C 5.972725 4.412477 3.775612 2.454152 2.420607 23 C 6.317555 5.203830 4.268434 1.436168 2.793778 24 C 5.537327 4.937489 3.764099 2.455503 2.420050 25 C 4.154481 3.755052 2.486220 3.722523 1.399085 26 C 3.866783 6.243537 5.754945 10.282287 6.760661 27 C 4.885323 7.247434 6.568040 10.532761 7.383353 28 C 6.141412 8.540368 7.921979 11.871351 8.765343 29 C 6.585808 8.989781 8.557864 12.909680 9.552074 30 C 5.872244 8.207191 7.956522 12.715173 9.086261 31 C 4.524734 6.840789 6.597803 11.468187 7.751371 32 H 6.773573 7.958104 7.051341 8.812932 7.118734 33 H 5.702109 7.619659 7.188430 11.212069 8.035049 34 H 2.487906 4.231562 3.211562 7.090919 3.801488 35 H 2.119686 4.263563 4.327911 9.794874 5.699013 36 H 3.491051 1.079658 2.207233 6.609152 2.937587 37 H 4.821837 2.755339 2.728145 4.586328 2.159738 38 H 6.860747 5.080009 4.649950 2.672700 3.404135 39 H 6.179449 5.874175 4.633294 2.675066 3.403414 40 H 3.774597 4.019379 2.683922 4.596851 2.149148 41 H 4.908599 7.154596 6.300558 9.779559 6.929340 42 H 7.651587 10.057874 9.636178 13.929896 10.624609 43 H 6.513636 8.761138 8.651648 13.602050 9.856178 44 H 3.366064 5.103083 4.958180 9.801645 6.066390 45 H 2.568676 3.919499 3.500895 8.040890 4.420185 46 H 2.772293 4.813125 4.208358 8.594570 5.107874 47 H 2.698365 4.502265 4.415299 9.460681 5.607548 48 H 3.440001 5.717328 5.414679 10.254413 6.541089 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408057 1.399112 0.000000 24 C 2.786507 2.423684 1.398553 0.000000 25 C 2.412514 2.787652 2.408753 1.386187 0.000000 26 C 8.013544 9.054004 9.017681 7.926765 6.721494 27 C 8.694791 9.601859 9.367448 8.164723 7.085242 28 C 10.078017 10.985860 10.729892 9.507669 8.451701 29 C 10.826447 11.833900 11.705459 10.539213 9.402027 30 C 10.295097 11.402378 11.435967 10.363684 9.137941 31 C 8.936990 10.068081 10.160508 9.137945 7.880544 32 H 7.864045 8.294699 8.028794 7.290686 6.805925 33 H 9.034745 9.988378 10.045430 9.155050 8.110920 34 H 5.114773 5.998115 5.838887 4.730495 3.554547 35 H 6.792325 8.061405 8.388943 7.537191 6.164227 36 H 2.942589 4.260672 5.270158 5.276017 4.276668 37 H 1.084707 2.134321 3.386508 3.870934 3.399885 38 H 2.148124 1.083988 2.155117 3.404864 3.871601 39 H 3.870518 3.404987 2.154606 1.084024 2.148224 40 H 3.393330 3.871237 3.392341 2.143944 1.083603 41 H 8.259758 9.051996 8.685510 7.430196 6.452327 42 H 11.904869 12.901417 12.745498 11.559897 10.444245 43 H 11.017320 12.176733 12.294248 11.268827 10.010506 44 H 7.001193 8.155302 8.480619 7.728702 6.503472 45 H 5.336019 6.428230 6.731448 6.031803 4.855715 46 H 6.467335 7.453221 7.323120 6.160878 4.929973 47 H 6.814799 7.969786 8.110453 7.134547 5.819524 48 H 7.846480 8.948499 8.941967 7.827465 6.545175 26 27 28 29 30 26 C 0.000000 27 C 1.393481 0.000000 28 C 2.406093 1.385620 0.000000 29 C 2.823748 2.428178 1.385268 0.000000 30 C 2.442357 2.786098 2.382127 1.390381 0.000000 31 C 1.394691 2.379213 2.721841 2.393490 1.384069 32 H 5.594884 5.536174 6.332867 7.107998 7.154818 33 H 3.019001 3.468113 3.843354 3.857362 3.447649 34 H 3.197823 3.606653 4.991577 5.875708 5.636232 35 H 2.753966 4.036108 4.995068 5.050214 4.094297 36 H 7.296766 8.322298 9.609932 10.028410 9.201035 37 H 8.305156 9.126600 10.494589 11.127932 10.472401 38 H 10.024080 10.616453 12.000987 12.818541 12.341322 39 H 8.159078 8.213647 9.504820 10.629690 10.595151 40 H 5.918682 6.168224 7.513448 8.513209 8.340152 41 H 2.144814 1.081623 2.146972 3.403000 3.867611 42 H 3.906696 3.403270 2.146046 1.083167 2.163186 43 H 3.409194 3.869075 3.379090 2.163276 1.083500 44 H 2.739666 3.975416 4.908318 4.965195 4.039759 45 H 3.460777 4.470544 5.690430 6.117249 5.424563 46 H 3.332170 3.680359 4.777684 5.485024 5.257010 47 H 4.013825 4.746659 5.674701 6.000732 5.437883 48 H 2.671201 3.207301 3.963536 4.282334 3.889896 31 32 33 34 35 31 C 0.000000 32 H 6.447378 0.000000 33 H 2.996769 4.159796 0.000000 34 H 4.437095 4.937170 4.867086 0.000000 35 H 2.818375 7.125604 4.748132 3.514081 0.000000 36 H 7.837434 8.766819 8.553843 5.270249 5.209029 37 H 9.093116 8.315962 9.210351 5.642734 6.802243 38 H 10.992925 9.035272 10.822813 7.017490 8.928872 39 H 9.444657 7.347589 9.430057 5.014807 8.076757 40 H 7.139992 6.464946 7.532603 2.781985 5.624562 41 H 3.366498 5.178774 4.030471 3.162638 4.519189 42 H 3.386896 7.873249 4.619529 6.928439 6.058372 43 H 2.134774 7.950817 3.990114 6.558137 4.566326 44 H 2.806859 5.157625 2.725309 3.622297 2.577154 45 H 4.108026 4.585798 3.808966 2.525984 3.064677 46 H 4.263370 7.360919 6.144493 2.677375 3.060743 47 H 4.441620 8.569210 6.762723 3.926254 2.518201 48 H 3.087363 7.838877 5.631961 3.768377 2.474293 36 37 38 39 40 36 H 0.000000 37 H 2.339549 0.000000 38 H 4.728457 2.460514 0.000000 39 H 6.286440 4.954896 4.298609 0.000000 40 H 4.741321 4.295035 4.955194 2.475159 0.000000 41 H 8.230358 8.803394 10.088886 7.376562 5.490792 42 H 11.092496 12.211077 13.890366 11.610142 9.535907 43 H 9.705357 11.110342 13.083551 11.553155 9.254742 44 H 5.994307 6.999024 8.951008 8.255685 6.084914 45 H 4.826193 5.433882 7.239521 6.610351 4.565006 46 H 5.824284 6.905643 8.481680 6.381391 4.039441 47 H 5.394348 7.008239 8.906106 7.544408 5.145340 48 H 6.715050 8.127294 9.940034 8.089649 5.701380 41 42 43 44 45 41 H 0.000000 42 H 4.287070 0.000000 43 H 4.950655 2.521581 0.000000 44 H 4.456960 5.961506 4.520246 0.000000 45 H 4.539385 7.172033 6.078395 1.773726 0.000000 46 H 3.518801 6.446628 6.092284 4.761326 4.400093 47 H 4.914218 6.922227 6.019755 4.921617 4.846575 48 H 3.563070 5.185174 4.589867 4.429960 4.750964 46 47 48 46 H 0.000000 47 H 1.776842 0.000000 48 H 1.773378 1.772168 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329342 0.0729511 0.0654423 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5786977661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5362494313 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.002226 0.000134 0.000516 Rot= 1.000000 0.000009 -0.000027 0.000052 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= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 4.26D-15 for 3604 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3655 3563. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534149 A.U. after 8 cycles NFock= 8 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 -0.000003873 -0.000012122 0.000010222 2 9 0.000014864 -0.000014522 -0.000013115 3 9 0.000041882 -0.000013158 -0.000017951 4 8 0.000053572 -0.000000387 0.000029460 5 7 0.000122745 0.000060660 -0.000019655 6 7 -0.000014999 -0.000052354 0.000043123 7 7 0.000029820 0.000053844 -0.000036485 8 7 0.000057913 -0.000010237 -0.000015351 9 7 0.000072949 -0.000080628 -0.000048924 10 6 -0.000079158 -0.000019255 -0.000012891 11 6 -0.000012512 -0.000011789 -0.000018133 12 6 -0.000051943 -0.000002841 0.000023502 13 6 0.000000854 0.000017349 -0.000011311 14 6 -0.000070684 -0.000015870 -0.000013641 15 6 0.000018684 0.000002557 -0.000011269 16 6 -0.000025040 0.000040348 0.000010706 17 6 -0.000001268 0.000018033 0.000002651 18 6 -0.000019467 0.000001278 -0.000021677 19 6 -0.000144512 0.000152342 0.000114283 20 6 -0.000015949 0.000000726 -0.000005236 21 6 -0.000017624 0.000016378 0.000038281 22 6 -0.000013704 -0.000006133 0.000075956 23 6 0.000056440 -0.000061924 -0.000104631 24 6 0.000031250 -0.000016568 -0.000027466 25 6 0.000039080 -0.000008319 -0.000027009 26 6 0.000001043 0.000021454 0.000020925 27 6 -0.000003473 0.000011647 -0.000003142 28 6 -0.000024498 0.000006589 0.000023726 29 6 -0.000025059 0.000004923 0.000008331 30 6 -0.000004442 0.000009507 -0.000014774 31 6 -0.000000992 -0.000002837 0.000008710 32 1 -0.000009191 -0.000006604 -0.000001054 33 1 0.000000725 -0.000001018 0.000018489 34 1 -0.000012173 -0.000029135 0.000000785 35 1 0.000000993 -0.000030228 0.000011180 36 1 -0.000005704 0.000003035 -0.000001136 37 1 0.000012707 -0.000013880 0.000006209 38 1 -0.000014341 0.000003163 -0.000005234 39 1 -0.000005186 0.000000026 -0.000016791 40 1 0.000005761 -0.000005689 0.000005237 41 1 0.000003930 -0.000011222 -0.000007684 42 1 -0.000005338 0.000005439 -0.000004315 43 1 0.000008039 0.000001074 -0.000003702 44 1 0.000027676 -0.000016276 0.000026096 45 1 -0.000014742 0.000002452 -0.000014476 46 1 -0.000006889 -0.000012633 -0.000001564 47 1 0.000008061 0.000018491 0.000000345 48 1 -0.000006224 0.000004313 0.000000405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152342 RMS 0.000034598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000212971 RMS 0.000021980 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.44D-07 DEPred=-8.02D-07 R= 3.04D-01 Trust test= 3.04D-01 RLast= 8.37D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00266 0.00289 0.00344 0.00738 0.00899 Eigenvalues --- 0.01093 0.01112 0.01244 0.01570 0.01616 Eigenvalues --- 0.01669 0.01730 0.01796 0.01954 0.02101 Eigenvalues --- 0.02107 0.02157 0.02163 0.02191 0.02192 Eigenvalues --- 0.02204 0.02206 0.02211 0.02216 0.02221 Eigenvalues --- 0.02226 0.02242 0.02251 0.02255 0.02273 Eigenvalues --- 0.02278 0.02347 0.02394 0.02458 0.02527 Eigenvalues --- 0.02604 0.03010 0.04228 0.04537 0.05051 Eigenvalues --- 0.05320 0.05451 0.05586 0.05629 0.05859 Eigenvalues --- 0.06641 0.06823 0.07947 0.09460 0.12680 Eigenvalues --- 0.15481 0.15918 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16017 0.16032 0.16081 0.16263 0.17768 Eigenvalues --- 0.18426 0.19053 0.20636 0.21987 0.22302 Eigenvalues --- 0.22446 0.22886 0.23303 0.23481 0.23637 Eigenvalues --- 0.24125 0.24408 0.24596 0.24897 0.24992 Eigenvalues --- 0.24997 0.25042 0.25175 0.25619 0.26115 Eigenvalues --- 0.26553 0.27778 0.28932 0.29117 0.30224 Eigenvalues --- 0.30874 0.32894 0.33295 0.34483 0.34537 Eigenvalues --- 0.34612 0.34634 0.34862 0.34923 0.35275 Eigenvalues --- 0.35406 0.35478 0.35505 0.35561 0.35569 Eigenvalues --- 0.35613 0.35808 0.35914 0.36045 0.36270 Eigenvalues --- 0.36883 0.38597 0.40298 0.42002 0.42584 Eigenvalues --- 0.43096 0.43409 0.44340 0.45848 0.46733 Eigenvalues --- 0.46807 0.46915 0.47113 0.47148 0.47615 Eigenvalues --- 0.47913 0.48204 0.48743 0.50177 0.51808 Eigenvalues --- 0.52295 0.53617 0.53986 0.55971 0.59531 Eigenvalues --- 0.63784 0.64726 1.28508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.09701706D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.46678 0.36530 0.17791 -0.00555 -0.00444 Iteration 1 RMS(Cart)= 0.00100459 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27953 0.00000 0.00002 -0.00008 -0.00006 3.27947 R2 3.24847 -0.00001 -0.00002 0.00001 -0.00001 3.24846 R3 2.56290 -0.00002 -0.00005 0.00006 0.00001 2.56291 R4 2.53558 0.00005 0.00011 -0.00010 0.00001 2.53559 R5 2.64883 0.00006 0.00015 -0.00015 0.00000 2.64883 R6 1.83709 0.00001 0.00008 -0.00008 0.00000 1.83708 R7 2.55470 -0.00004 -0.00001 -0.00004 -0.00005 2.55465 R8 2.54391 0.00000 -0.00006 0.00008 0.00002 2.54393 R9 2.73054 0.00004 0.00007 -0.00003 0.00004 2.73057 R10 2.49389 -0.00001 -0.00002 0.00003 0.00001 2.49390 R11 2.56893 0.00003 0.00003 -0.00003 0.00000 2.56893 R12 2.49253 -0.00001 0.00003 -0.00004 -0.00001 2.49252 R13 2.46006 0.00003 0.00000 0.00004 0.00004 2.46010 R14 2.60671 0.00001 0.00000 0.00000 0.00000 2.60671 R15 2.19083 0.00005 0.00002 -0.00001 0.00001 2.19084 R16 2.04185 -0.00001 -0.00001 0.00000 -0.00001 2.04185 R17 2.04213 -0.00001 -0.00001 0.00000 -0.00001 2.04212 R18 2.93606 0.00001 -0.00005 0.00008 0.00003 2.93609 R19 2.06161 -0.00004 -0.00003 0.00000 -0.00003 2.06158 R20 2.06097 -0.00001 -0.00002 0.00001 -0.00001 2.06096 R21 2.95588 0.00004 -0.00001 0.00005 0.00004 2.95592 R22 2.88415 0.00001 -0.00006 0.00010 0.00004 2.88419 R23 2.90152 0.00000 0.00000 0.00001 0.00001 2.90153 R24 2.84632 -0.00001 -0.00001 -0.00001 -0.00002 2.84629 R25 2.06478 -0.00002 0.00000 -0.00002 -0.00003 2.06475 R26 2.06317 0.00000 0.00000 0.00000 0.00001 2.06318 R27 2.06480 -0.00002 0.00001 -0.00004 -0.00003 2.06477 R28 2.06417 0.00000 -0.00002 0.00003 0.00001 2.06418 R29 2.58119 0.00001 0.00000 0.00002 0.00001 2.58121 R30 2.04026 0.00000 -0.00001 0.00001 0.00000 2.04026 R31 2.78687 0.00002 0.00002 -0.00001 0.00001 2.78688 R32 2.71396 -0.00004 0.00000 -0.00004 -0.00004 2.71392 R33 2.64478 0.00005 0.00000 0.00006 0.00005 2.64483 R34 2.64389 0.00005 -0.00001 0.00006 0.00005 2.64394 R35 2.61834 -0.00001 0.00004 -0.00007 -0.00003 2.61831 R36 2.04980 -0.00001 -0.00001 0.00000 -0.00001 2.04979 R37 2.64394 0.00004 -0.00003 0.00008 0.00005 2.64399 R38 2.04844 0.00000 -0.00002 0.00002 0.00000 2.04844 R39 2.64288 0.00004 0.00000 0.00003 0.00003 2.64291 R40 2.61951 -0.00001 0.00003 -0.00005 -0.00002 2.61949 R41 2.04851 0.00000 -0.00002 0.00003 0.00001 2.04852 R42 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R43 2.63330 0.00001 0.00001 -0.00002 0.00000 2.63329 R44 2.63558 0.00000 0.00000 0.00001 0.00001 2.63559 R45 2.61844 0.00000 -0.00004 0.00005 0.00002 2.61846 R46 2.04397 0.00001 0.00001 0.00000 0.00000 2.04398 R47 2.61778 0.00002 -0.00001 0.00002 0.00001 2.61779 R48 2.62744 -0.00002 0.00000 -0.00001 -0.00001 2.62743 R49 2.04689 0.00001 0.00000 0.00001 0.00000 2.04689 R50 2.61551 0.00001 0.00002 -0.00003 -0.00001 2.61550 R51 2.04752 0.00000 0.00000 0.00000 0.00000 2.04752 A1 1.56224 0.00000 -0.00005 0.00006 0.00001 1.56226 A2 1.86720 0.00000 -0.00002 0.00002 0.00000 1.86721 A3 1.91267 0.00005 0.00011 -0.00005 0.00006 1.91273 A4 2.10686 -0.00004 -0.00011 0.00016 0.00005 2.10691 A5 2.26131 -0.00001 -0.00002 -0.00006 -0.00008 2.26123 A6 1.78652 -0.00006 -0.00018 0.00011 -0.00007 1.78645 A7 1.78517 -0.00005 -0.00015 0.00011 -0.00004 1.78513 A8 1.95893 -0.00003 0.00000 -0.00005 -0.00005 1.95888 A9 2.01111 0.00006 0.00019 -0.00013 0.00006 2.01118 A10 2.12206 -0.00004 -0.00009 0.00003 -0.00006 2.12200 A11 2.15000 -0.00002 -0.00010 0.00010 0.00000 2.14999 A12 1.92926 0.00000 0.00002 -0.00004 -0.00002 1.92925 A13 2.14410 0.00000 0.00001 -0.00001 0.00000 2.14410 A14 2.20982 0.00001 -0.00004 0.00005 0.00001 2.20983 A15 1.95488 -0.00003 -0.00008 0.00012 0.00004 1.95492 A16 1.90612 0.00000 -0.00012 0.00011 0.00000 1.90612 A17 1.85558 0.00002 0.00001 0.00006 0.00008 1.85565 A18 1.92839 0.00002 0.00008 -0.00004 0.00005 1.92844 A19 1.91805 0.00000 0.00006 -0.00015 -0.00009 1.91796 A20 1.89874 -0.00001 0.00004 -0.00011 -0.00007 1.89867 A21 1.91677 -0.00001 -0.00006 0.00000 -0.00006 1.91671 A22 1.92924 0.00000 0.00003 -0.00003 0.00000 1.92924 A23 1.86673 0.00001 0.00002 0.00001 0.00003 1.86677 A24 1.91665 0.00000 -0.00005 0.00005 0.00000 1.91665 A25 1.90682 0.00000 0.00000 0.00005 0.00005 1.90687 A26 1.92697 0.00001 0.00006 -0.00009 -0.00003 1.92694 A27 1.94220 0.00000 0.00010 -0.00013 -0.00003 1.94216 A28 1.92763 -0.00005 -0.00001 -0.00017 -0.00018 1.92745 A29 1.88461 0.00003 0.00000 0.00010 0.00010 1.88471 A30 1.91527 0.00004 -0.00005 0.00015 0.00010 1.91537 A31 1.90372 -0.00002 -0.00001 -0.00001 -0.00001 1.90370 A32 1.88926 0.00000 -0.00004 0.00007 0.00003 1.88929 A33 1.91994 0.00002 0.00011 -0.00009 0.00002 1.91996 A34 1.92812 -0.00002 -0.00005 0.00001 -0.00004 1.92808 A35 1.92812 -0.00001 -0.00003 0.00004 0.00001 1.92813 A36 1.89999 0.00000 -0.00002 0.00001 -0.00001 1.89998 A37 1.89497 0.00000 0.00003 -0.00002 0.00001 1.89498 A38 1.89198 0.00000 -0.00005 0.00005 0.00001 1.89199 A39 1.98435 0.00002 0.00003 0.00000 0.00003 1.98437 A40 2.14152 0.00001 -0.00012 0.00031 0.00018 2.14170 A41 2.15725 -0.00003 0.00009 -0.00029 -0.00021 2.15705 A42 1.92613 0.00000 0.00006 -0.00009 -0.00003 1.92611 A43 2.11210 -0.00001 -0.00003 -0.00001 -0.00004 2.11206 A44 2.24468 0.00000 -0.00004 0.00011 0.00007 2.24475 A45 1.99302 0.00001 -0.00004 0.00007 0.00003 1.99305 A46 2.08166 0.00000 0.00003 -0.00006 -0.00002 2.08163 A47 2.20844 -0.00001 0.00001 -0.00002 -0.00001 2.20843 A48 2.11427 -0.00001 -0.00002 0.00002 0.00000 2.11427 A49 2.09039 -0.00001 0.00002 -0.00004 -0.00002 2.09037 A50 2.07852 0.00001 0.00000 0.00002 0.00002 2.07855 A51 2.10683 0.00000 0.00000 -0.00001 -0.00001 2.10683 A52 2.09859 0.00001 0.00000 0.00006 0.00005 2.09864 A53 2.07758 -0.00001 0.00000 -0.00005 -0.00005 2.07754 A54 2.08930 -0.00002 -0.00003 -0.00001 -0.00003 2.08927 A55 2.10121 0.00000 -0.00001 -0.00001 -0.00002 2.10118 A56 2.09263 0.00003 0.00004 0.00002 0.00006 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0.00002 1.03305 D46 -3.11843 0.00002 -0.00016 0.00015 0.00000 -3.11843 D47 -1.05574 0.00000 -0.00021 0.00020 -0.00001 -1.05575 D48 -0.03560 0.00000 -0.00024 0.00009 -0.00016 -0.03576 D49 -3.14074 0.00000 -0.00023 -0.00014 -0.00037 -3.14111 D50 2.03814 0.00000 -0.00031 0.00013 -0.00018 2.03796 D51 -1.06699 -0.00001 -0.00030 -0.00010 -0.00039 -1.06739 D52 -2.13550 0.00000 -0.00032 0.00016 -0.00016 -2.13566 D53 1.04255 -0.00001 -0.00031 -0.00006 -0.00037 1.04218 D54 1.00139 -0.00001 0.00016 -0.00008 0.00007 1.00146 D55 3.09944 -0.00001 0.00017 -0.00012 0.00005 3.09948 D56 -1.09041 -0.00002 0.00006 -0.00002 0.00004 -1.09037 D57 -1.13747 0.00002 0.00013 0.00012 0.00025 -1.13722 D58 0.96058 0.00002 0.00014 0.00008 0.00023 0.96080 D59 3.05392 0.00001 0.00003 0.00018 0.00022 3.05413 D60 3.07878 0.00001 0.00021 -0.00004 0.00017 3.07895 D61 -1.10636 0.00001 0.00023 -0.00009 0.00014 -1.10622 D62 0.98698 0.00000 0.00012 0.00002 0.00013 0.98711 D63 2.36560 0.00000 0.00161 -0.00293 -0.00131 2.36429 D64 -0.78946 0.00000 0.00109 -0.00173 -0.00065 -0.79010 D65 -1.77011 0.00000 0.00170 -0.00311 -0.00141 -1.77151 D66 1.35802 0.00000 0.00118 -0.00192 -0.00074 1.35728 D67 0.30576 0.00000 0.00164 -0.00299 -0.00135 0.30441 D68 -2.84930 0.00000 0.00112 -0.00180 -0.00068 -2.84998 D69 -0.01456 0.00001 0.00032 -0.00065 -0.00034 -0.01490 D70 3.13980 0.00000 0.00012 -0.00037 -0.00024 3.13956 D71 3.10197 0.00000 0.00017 -0.00025 -0.00008 3.10189 D72 -0.02686 0.00000 -0.00002 0.00004 0.00002 -0.02684 D73 2.82837 0.00000 -0.00046 0.00101 0.00054 2.82892 D74 -0.31260 0.00000 -0.00042 0.00098 0.00055 -0.31204 D75 -0.32657 0.00000 -0.00026 0.00071 0.00044 -0.32613 D76 2.81565 0.00001 -0.00022 0.00067 0.00045 2.81610 D77 3.12929 0.00000 0.00006 -0.00005 0.00001 3.12930 D78 -0.03307 0.00000 0.00008 -0.00002 0.00006 -0.03301 D79 -0.01292 0.00000 0.00002 -0.00002 0.00000 -0.01292 D80 3.10790 0.00000 0.00004 0.00001 0.00005 3.10795 D81 -3.13288 0.00000 -0.00006 0.00004 -0.00002 -3.13289 D82 0.00355 0.00000 -0.00006 0.00003 -0.00003 0.00352 D83 0.00933 0.00000 -0.00002 0.00001 -0.00001 0.00932 D84 -3.13743 0.00000 -0.00001 -0.00001 -0.00002 -3.13745 D85 0.00726 0.00000 0.00001 0.00000 0.00002 0.00728 D86 3.13865 0.00000 -0.00002 0.00005 0.00003 3.13868 D87 -3.11380 0.00000 -0.00001 -0.00003 -0.00004 -3.11384 D88 0.01758 0.00000 -0.00004 0.00002 -0.00002 0.01755 D89 3.14022 -0.00001 -0.00011 0.00008 -0.00002 3.14020 D90 0.00210 0.00000 -0.00005 0.00003 -0.00002 0.00207 D91 0.00879 0.00000 -0.00007 0.00004 -0.00004 0.00875 D92 -3.12934 0.00000 -0.00002 -0.00002 -0.00004 -3.12937 D93 3.13943 0.00000 0.00011 -0.00009 0.00002 3.13945 D94 0.00008 0.00000 0.00008 -0.00006 0.00002 0.00010 D95 -0.00563 0.00000 0.00005 -0.00004 0.00002 -0.00562 D96 3.13820 0.00000 0.00003 0.00000 0.00002 3.13822 D97 -0.00015 0.00000 -0.00002 0.00002 0.00000 -0.00015 D98 -3.13655 0.00000 -0.00002 0.00003 0.00001 -3.13654 D99 3.13919 0.00000 0.00001 -0.00001 -0.00001 3.13918 D100 0.00279 0.00000 0.00001 0.00000 0.00001 0.00280 D101 -3.10648 0.00000 0.00000 -0.00012 -0.00011 -3.10660 D102 0.02485 0.00000 0.00009 -0.00017 -0.00007 0.02477 D103 0.00060 0.00000 -0.00001 0.00010 0.00009 0.00069 D104 3.13193 0.00001 0.00009 0.00004 0.00013 3.13206 D105 -0.02631 0.00000 -0.00019 0.00035 0.00016 -0.02615 D106 3.10440 0.00000 0.00005 0.00006 0.00011 3.10451 D107 -3.13249 -0.00001 -0.00018 0.00013 -0.00005 -3.13254 D108 -0.00178 0.00000 0.00006 -0.00016 -0.00010 -0.00188 D109 3.14070 0.00000 0.00000 -0.00003 -0.00002 3.14068 D110 0.00103 0.00000 -0.00006 0.00003 -0.00003 0.00100 D111 0.00947 0.00000 -0.00009 0.00003 -0.00006 0.00940 D112 -3.13021 -0.00001 -0.00016 0.00009 -0.00007 -3.13028 D113 -3.14119 0.00000 0.00001 -0.00004 -0.00004 -3.14122 D114 -0.00107 0.00000 -0.00001 0.00002 0.00001 -0.00107 D115 -0.00152 0.00000 0.00007 -0.00010 -0.00003 -0.00155 D116 3.13859 0.00000 0.00005 -0.00004 0.00001 3.13861 D117 0.00036 0.00000 -0.00002 0.00004 0.00002 0.00038 D118 3.14134 0.00000 0.00000 0.00003 0.00003 3.14137 D119 -3.13974 0.00000 0.00000 -0.00002 -0.00002 -3.13975 D120 0.00125 0.00000 0.00002 -0.00003 -0.00001 0.00124 D121 3.13222 0.00001 0.00019 -0.00019 0.00000 3.13222 D122 0.00131 0.00000 -0.00005 0.00009 0.00004 0.00135 D123 -0.00878 0.00001 0.00017 -0.00018 -0.00001 -0.00879 D124 -3.13969 0.00000 -0.00007 0.00010 0.00004 -3.13965 Item Value Threshold Converged? Maximum Force 0.000213 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.007508 0.000006 NO RMS Displacement 0.001005 0.000004 NO Predicted change in Energy=-4.937896D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988993 7.923917 6.666304 2 9 0 -2.032332 10.800461 2.837194 3 9 0 2.386983 9.509611 -0.021902 4 8 0 1.075525 8.398711 4.442307 5 7 0 1.120730 11.153203 5.093617 6 7 0 2.125460 10.889814 5.958876 7 7 0 2.741363 12.498107 4.491474 8 7 0 -0.505175 7.358600 6.483512 9 7 0 3.780615 4.286215 11.993825 10 6 0 3.068821 11.720931 5.557677 11 6 0 1.509844 12.106887 4.226839 12 6 0 -0.107312 10.392871 5.134996 13 6 0 -0.066319 9.168153 4.179797 14 6 0 -1.360780 8.309319 4.362885 15 6 0 -1.358265 7.091392 3.427917 16 6 0 -1.491359 7.853092 5.792370 17 6 0 -2.205819 7.239099 8.034754 18 6 0 -0.886500 7.012450 7.763181 19 6 0 2.993424 4.751206 11.280949 20 6 0 0.113154 6.438426 8.683012 21 6 0 -0.104089 6.415948 10.065450 22 6 0 0.834683 5.861361 10.920368 23 6 0 2.016945 5.325459 10.398203 24 6 0 2.249595 5.352535 9.019387 25 6 0 1.301977 5.905920 8.172468 26 6 0 0.048250 9.657446 2.738651 27 6 0 1.174088 9.344327 1.979555 28 6 0 1.291720 9.825999 0.685677 29 6 0 0.321949 10.622506 0.099072 30 6 0 -0.806830 10.941847 0.845415 31 6 0 -0.922324 10.458251 2.137094 32 1 0 4.026281 11.773099 6.055698 33 1 0 0.871225 12.477854 3.437954 34 1 0 0.945630 7.985611 5.312673 35 1 0 -2.220634 8.940161 4.125182 36 1 0 -2.753776 7.025291 8.940124 37 1 0 -1.004898 6.851679 10.484089 38 1 0 0.662270 5.849165 11.990490 39 1 0 3.167965 4.939353 8.618139 40 1 0 1.476616 5.924450 7.103194 41 1 0 1.955622 8.733129 2.410315 42 1 0 0.450496 10.982622 -0.914362 43 1 0 -1.597331 11.561084 0.438447 44 1 0 -0.943101 11.046760 4.881931 45 1 0 -0.224569 10.055892 6.165594 46 1 0 -0.470031 6.483028 3.609391 47 1 0 -2.246804 6.478306 3.596622 48 1 0 -1.353352 7.411464 2.383556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883829 0.000000 3 F 8.726261 5.419508 0.000000 4 O 4.657456 4.243061 4.783637 0.000000 5 N 5.458155 3.893285 5.520264 2.830808 0.000000 6 N 5.954380 5.200011 6.143538 3.099668 1.351862 7 N 7.647881 5.329804 5.424690 4.425210 2.190387 8 N 2.553889 5.241589 7.437193 2.783336 4.355960 9 N 9.351094 12.651863 13.175878 9.014187 10.091748 10 C 7.234880 5.854063 6.040409 4.031677 2.081520 11 C 6.609672 4.023042 5.056383 3.739737 1.346190 12 C 4.092032 3.025182 5.796141 2.419834 1.444958 13 C 4.033964 2.886558 4.877454 1.401699 2.486881 14 C 2.846990 2.997416 5.891756 2.439238 3.844417 15 C 3.720151 3.815824 5.637013 2.943026 5.041654 16 C 1.735421 4.208646 7.182712 2.951146 4.266380 17 C 1.719009 6.303017 9.547709 5.001759 5.919158 18 C 2.540549 6.318806 8.806760 4.098715 5.319904 19 C 8.194533 11.539008 12.278625 7.984338 9.098112 20 C 3.987118 7.602897 9.506734 4.769953 6.010664 21 C 4.706468 8.671203 10.841165 6.078041 6.975737 22 C 6.080436 9.897080 11.638412 6.961424 7.876322 23 C 6.763023 10.175517 11.234885 6.767854 7.931232 24 C 6.292203 9.286243 9.952139 5.622036 7.094629 25 C 4.975266 7.971154 9.017291 4.492148 6.086556 26 C 5.258938 2.375923 3.621074 2.354178 2.988874 27 C 6.427630 3.624500 2.346117 2.639896 3.601702 28 C 7.596731 4.077735 1.341779 4.024446 4.606587 29 C 7.834108 3.615469 2.348943 4.937290 5.085781 30 C 6.910317 2.342868 3.606103 4.790452 4.669836 31 C 5.586387 1.356232 4.063581 3.680641 3.660335 32 H 8.025155 6.929039 6.689387 4.764083 3.122835 33 H 6.786889 3.406640 4.804018 4.205932 2.134987 34 H 4.161416 4.787445 5.732169 0.972142 3.179982 35 H 2.842609 2.270482 6.225167 3.355354 4.123122 36 H 2.456240 7.212360 10.626248 6.064667 6.844492 37 H 4.434164 8.667381 11.355408 6.574541 7.216550 38 H 6.781097 10.749838 12.675608 7.977846 8.712626 39 H 7.115154 9.737299 9.805483 5.812318 7.431377 40 H 4.912271 7.367968 8.028022 3.655566 5.612924 41 H 6.574001 4.512191 2.589338 2.239509 3.708627 42 H 8.868611 4.502420 2.591568 5.980063 6.047654 43 H 7.345196 2.553774 4.505021 5.759831 5.405999 44 H 4.137851 2.329815 6.123713 3.358613 2.077387 45 H 3.526765 3.860134 6.738229 2.721435 2.040357 46 H 4.214979 4.655889 5.523497 2.598526 5.152086 47 H 3.473267 4.393603 6.614719 3.929505 5.952809 48 H 4.613010 3.485986 4.917169 3.333550 5.240813 6 7 8 9 10 6 N 0.000000 7 N 2.262567 0.000000 8 N 4.434519 6.397090 0.000000 9 N 9.097674 11.171414 7.626997 0.000000 10 C 1.319714 1.359419 5.714940 9.859292 0.000000 11 C 2.204587 1.318986 5.630196 11.253683 2.085786 12 C 2.431255 3.600151 3.344188 9.972500 3.468461 13 C 3.306530 4.366786 2.962124 9.984551 4.271339 14 C 4.621690 5.864304 2.476486 10.042437 5.717341 15 C 5.741960 6.868091 3.183681 10.375543 6.750377 16 C 4.725547 6.417510 1.301829 8.886752 5.984188 17 C 6.032990 8.042799 2.304956 7.760874 7.351500 18 C 5.230810 7.345604 1.379413 6.863867 6.532886 19 C 8.170700 10.304125 6.484913 1.159344 9.018791 20 C 5.593313 7.822800 2.463097 5.389227 6.812381 21 C 6.469183 8.726882 3.725553 4.831699 7.650505 22 C 7.181076 9.434644 4.870589 3.508833 8.251326 23 C 7.119090 9.319931 5.081295 2.595490 8.089450 24 C 6.328001 8.473667 4.247789 3.511174 7.294589 25 C 5.515190 7.686253 2.868562 4.834238 6.616133 26 C 4.025343 4.288893 4.428878 11.333090 4.618303 27 C 4.373629 4.325785 5.200833 11.517989 4.694807 28 C 5.443662 4.870905 6.552235 12.835810 5.521344 29 C 6.136889 5.353937 7.217915 13.913881 6.208720 30 C 5.894787 5.320278 6.687211 13.770589 6.150857 31 C 4.907266 4.809025 5.354737 12.544593 5.405922 32 H 2.098258 2.150220 6.340735 9.559034 1.080498 33 H 3.232650 2.146563 6.113645 12.197148 3.145725 34 H 3.200621 4.925611 1.966937 8.146193 4.303555 35 H 5.104127 6.116745 3.317507 10.935709 6.145165 36 H 6.901400 8.940848 3.346975 7.715303 8.209301 37 H 6.825191 9.045886 4.063411 5.635782 8.035815 38 H 7.995588 10.235540 5.828217 3.488109 9.036050 39 H 6.600491 8.622420 4.888900 3.492447 7.440837 40 H 5.136663 7.185655 2.523546 5.648938 6.206684 41 H 4.156011 4.373063 4.953361 10.721442 4.480186 42 H 7.074992 6.063648 8.293093 14.918205 7.020542 43 H 6.692153 6.010766 7.442882 14.675585 6.928567 44 H 3.255842 3.979213 4.044671 10.890248 4.123912 45 H 2.502158 4.190924 2.730420 9.126826 3.740098 46 H 5.628181 6.875486 3.004736 9.653638 6.614750 47 H 6.645175 7.868963 3.484584 10.566365 7.719243 48 H 6.081444 6.861774 4.187104 11.334993 6.942777 11 12 13 14 15 11 C 0.000000 12 C 2.525429 0.000000 13 C 3.335066 1.553712 0.000000 14 C 4.762407 2.551182 1.564208 0.000000 15 C 5.832625 3.921577 2.558785 1.535421 0.000000 16 C 5.436256 2.966177 2.522007 1.506194 2.487677 17 C 7.211223 4.770598 4.812422 3.916897 4.686482 18 C 6.648419 4.352211 4.261501 3.669989 4.361572 19 C 10.298909 8.900319 8.904932 8.915092 9.278135 20 C 7.344363 5.317392 5.269019 4.933175 5.496132 21 C 8.311495 6.334454 6.497459 6.138678 6.788669 22 C 9.179639 7.408945 7.561877 7.335744 7.903089 23 C 9.183172 7.608711 7.600978 7.532430 7.943265 24 C 8.314867 6.785904 6.583619 6.592449 6.877850 25 C 7.352768 5.598666 5.334400 5.232545 5.567136 26 C 3.217254 2.511478 1.526249 2.537903 3.006328 27 C 3.576975 3.563458 2.531938 3.630022 3.685957 28 C 4.217802 4.698412 3.806035 4.780998 4.692587 29 C 4.544551 5.059400 4.349507 5.134444 5.135474 30 C 4.261258 4.380777 3.848694 4.428280 4.668983 31 C 3.605617 3.107401 2.563149 3.124789 3.632081 32 H 3.128673 4.454134 5.201358 6.624486 7.603746 33 H 1.080643 2.860880 3.519011 4.818094 5.829639 34 H 4.299104 2.633469 1.925060 2.515236 3.108032 35 H 4.894380 2.756124 2.167033 1.092618 2.155877 36 H 8.137329 5.729168 5.871541 4.953814 5.686497 37 H 8.549521 6.477538 6.781672 6.302420 7.069080 38 H 10.007584 8.260466 8.517831 8.265920 8.885006 39 H 8.567755 7.252626 6.931250 7.069185 7.215014 40 H 6.818875 5.133168 4.631253 4.609523 4.786017 41 H 3.857554 3.799254 2.721867 3.871779 3.835709 42 H 5.368252 6.103580 5.432297 6.186809 6.104807 43 H 4.929944 5.063838 4.697639 5.102073 5.382586 44 H 2.751355 1.090943 2.188813 2.817348 4.234555 45 H 3.312633 1.090612 2.180943 2.755223 4.191468 46 H 5.994076 4.212590 2.774571 2.167147 1.091787 47 H 6.796359 4.718882 3.511393 2.173662 1.092629 48 H 5.800222 4.244034 2.822922 2.173463 1.092319 16 17 18 19 20 16 C 0.000000 17 C 2.432226 0.000000 18 C 2.226349 1.365915 0.000000 19 C 7.736891 6.615098 5.704536 0.000000 20 C 3.596047 2.537509 1.474754 4.229887 0.000000 21 C 4.716897 3.036211 2.503683 3.720671 1.399584 22 C 5.972757 4.412435 3.775620 2.454104 2.420614 23 C 6.317502 5.203811 4.268404 1.436147 2.793742 24 C 5.537252 4.937544 3.764102 2.455512 2.420060 25 C 4.154404 3.755125 2.486234 3.722501 1.399113 26 C 3.866690 6.243231 5.754621 10.281834 6.760305 27 C 4.885279 7.247150 6.567648 10.531983 7.382830 28 C 6.141352 8.540127 7.921601 11.870515 8.764818 29 C 6.585695 8.989555 8.557536 12.909040 9.551656 30 C 5.872083 8.206955 7.956255 12.714808 9.085983 31 C 4.524567 6.840519 6.597552 11.467936 7.751145 32 H 6.773489 7.956940 7.050865 8.813457 7.118572 33 H 5.702061 7.618616 7.188033 11.212376 8.034923 34 H 2.487285 4.230678 3.210722 7.090498 3.800787 35 H 2.119688 4.263635 4.327935 9.794833 5.699040 36 H 3.491032 1.079660 2.207279 6.609178 2.937653 37 H 4.822002 2.755277 2.728224 4.586235 2.159791 38 H 6.860796 5.079930 4.649952 2.672685 3.404139 39 H 6.179332 5.874242 4.633289 2.675149 3.403424 40 H 3.774492 4.019506 2.683960 4.596830 2.149192 41 H 4.908609 7.154302 6.300125 9.778594 6.928714 42 H 7.651471 10.057666 9.635848 13.929201 10.624175 43 H 6.513442 8.760918 8.651421 13.601813 9.855974 44 H 3.365859 5.102258 4.957869 9.801921 6.066352 45 H 2.568342 3.918346 3.500425 8.041271 4.420126 46 H 2.772289 4.813361 4.208053 8.593459 5.107223 47 H 2.698526 4.503055 4.415422 9.460008 5.607349 48 H 3.440072 5.717731 5.414566 10.253538 6.540687 21 22 23 24 25 21 C 0.000000 22 C 1.385548 0.000000 23 C 2.408044 1.399139 0.000000 24 C 2.786561 2.423759 1.398568 0.000000 25 C 2.412578 2.787706 2.408736 1.386177 0.000000 26 C 8.013271 9.053686 9.017240 7.926274 6.721023 27 C 8.694299 9.601270 9.366715 8.163967 7.084573 28 C 10.077544 10.985269 10.729119 9.506847 8.450987 29 C 10.826141 11.833505 11.704863 10.538521 9.401402 30 C 10.294982 11.402218 11.435615 10.363202 9.137469 31 C 8.936922 10.067988 10.160256 9.137580 7.880164 32 H 7.863659 8.294574 8.029125 7.291344 6.806346 33 H 9.034470 9.988285 10.045620 9.155461 8.111195 34 H 5.114161 5.997582 5.838385 4.730026 3.553945 35 H 6.792511 8.061546 8.388918 7.537058 6.164084 36 H 2.942533 4.260650 5.270219 5.276184 4.276847 37 H 1.084701 2.134274 3.386481 3.870983 3.399959 38 H 2.148098 1.083990 2.155177 3.404952 3.871658 39 H 3.870578 3.405078 2.154658 1.084030 2.148205 40 H 3.393400 3.871289 3.392320 2.143917 1.083601 41 H 8.259107 9.051219 8.684604 7.429312 6.451572 42 H 11.904552 12.900998 12.744857 11.559152 10.443582 43 H 11.017322 12.176708 12.294013 11.268427 10.010093 44 H 7.001231 8.155464 8.480826 7.728910 6.503556 45 H 5.335972 6.428373 6.731743 6.032180 4.855940 46 H 6.466771 7.452459 7.322089 6.159744 4.928970 47 H 6.814753 7.969532 8.109878 7.133818 5.818921 48 H 7.846223 8.948043 8.941191 7.826536 6.544382 26 27 28 29 30 26 C 0.000000 27 C 1.393478 0.000000 28 C 2.406103 1.385629 0.000000 29 C 2.823761 2.428188 1.385273 0.000000 30 C 2.442373 2.786105 2.382130 1.390377 0.000000 31 C 1.394695 2.379199 2.721827 2.393476 1.384065 32 H 5.594955 5.536142 6.332942 7.108258 7.155206 33 H 3.020101 3.469530 3.845020 3.859035 3.449121 34 H 3.197798 3.606657 4.991583 5.875698 5.636208 35 H 2.754052 4.036236 4.995151 5.050206 4.094199 36 H 7.296428 8.321993 9.609677 10.028172 9.200778 37 H 8.305014 9.126246 10.494280 11.127813 10.472475 38 H 10.023799 10.615880 12.000425 12.818206 12.341246 39 H 8.158518 8.212803 9.503871 10.628854 10.594535 40 H 5.918169 6.167557 7.512709 8.512503 8.339556 41 H 2.144816 1.081625 2.146976 3.403010 3.867620 42 H 3.906712 3.403285 2.146056 1.083170 2.163179 43 H 3.409210 3.869081 3.379090 2.163270 1.083498 44 H 2.739821 3.975494 4.908485 4.965489 4.040178 45 H 3.460798 4.470512 5.690472 6.117386 5.424780 46 H 3.332227 3.680561 4.777795 5.484966 5.256811 47 H 4.013766 4.746734 5.674663 6.000478 5.437450 48 H 2.671145 3.207356 3.963480 4.282089 3.889495 31 32 33 34 35 31 C 0.000000 32 H 6.447711 0.000000 33 H 2.997974 4.159765 0.000000 34 H 4.437061 4.938377 4.868301 0.000000 35 H 2.818280 7.125754 4.748383 3.513763 0.000000 36 H 7.837133 8.765316 8.552482 5.269367 5.209091 37 H 9.093213 8.315274 9.209869 5.642154 6.802607 38 H 10.992908 9.035005 10.822617 7.016974 8.929079 39 H 9.444186 7.348667 9.430712 5.014436 8.076517 40 H 7.139497 6.465659 7.533099 2.781420 5.624297 41 H 3.366493 5.178597 4.031740 3.162681 4.519375 42 H 3.386883 7.873552 4.621188 6.928434 6.058348 43 H 2.134777 7.951319 3.991400 6.558105 4.566154 44 H 2.807295 5.157524 2.724862 3.622634 2.577309 45 H 4.108232 4.585913 3.808763 2.526441 3.064704 46 H 4.263171 7.361121 6.145429 2.676382 3.060744 47 H 4.441220 8.569334 6.763272 3.925358 2.518093 48 H 3.086979 7.838937 5.632832 3.767584 2.474339 36 37 38 39 40 36 H 0.000000 37 H 2.339347 0.000000 38 H 4.728358 2.460431 0.000000 39 H 6.286639 4.954951 4.298722 0.000000 40 H 4.741559 4.295127 4.955249 2.475103 0.000000 41 H 8.230040 8.802861 10.088100 7.375608 5.490104 42 H 11.092282 12.210960 13.890011 11.609234 9.535157 43 H 9.705117 11.110553 13.083635 11.552607 9.254169 44 H 5.993303 6.999050 8.951190 8.255939 6.084990 45 H 4.824878 5.433718 7.239644 6.610842 4.565297 46 H 5.824625 6.905321 8.480961 6.380087 4.038329 47 H 5.395297 7.008491 8.905928 7.543457 5.144576 48 H 6.715572 8.127325 9.939652 8.088490 5.700430 41 42 43 44 45 41 H 0.000000 42 H 4.287085 0.000000 43 H 4.950663 2.521567 0.000000 44 H 4.456947 5.961815 4.520741 0.000000 45 H 4.539279 7.172190 6.078675 1.773668 0.000000 46 H 3.519166 6.446554 6.091990 4.761387 4.399975 47 H 4.914462 6.921941 6.019179 4.921629 4.846460 48 H 3.563260 5.184911 4.589370 4.430075 4.750890 46 47 48 46 H 0.000000 47 H 1.776825 0.000000 48 H 1.773392 1.772165 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328936 0.0729554 0.0654530 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6027556720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5603080332 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.001386 0.000416 -0.000374 Rot= 1.000000 -0.000012 -0.000022 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= 40516875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3094 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3636 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534184 A.U. after 8 cycles NFock= 8 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 -0.000019408 -0.000049183 -0.000013555 2 9 0.000018061 -0.000011093 -0.000010835 3 9 0.000038107 -0.000011456 -0.000017966 4 8 0.000048060 0.000000515 -0.000005670 5 7 0.000069592 0.000050074 -0.000040607 6 7 -0.000013276 -0.000014132 0.000040555 7 7 0.000029983 0.000044372 -0.000025193 8 7 0.000014678 -0.000033116 0.000000645 9 7 -0.000003442 -0.000021105 0.000052110 10 6 -0.000044577 -0.000034021 -0.000007898 11 6 -0.000019870 -0.000021710 -0.000005948 12 6 -0.000038976 -0.000022886 0.000015846 13 6 0.000005085 0.000031358 -0.000026545 14 6 -0.000062175 -0.000018812 -0.000011168 15 6 0.000020205 0.000004220 -0.000001891 16 6 0.000004242 0.000070630 0.000015358 17 6 0.000012121 0.000049208 0.000005542 18 6 -0.000014152 -0.000023091 -0.000012977 19 6 0.000022937 0.000030166 -0.000103036 20 6 -0.000010117 -0.000003563 0.000002445 21 6 -0.000022752 0.000016841 0.000013368 22 6 0.000003805 -0.000008110 0.000033049 23 6 -0.000042179 0.000000326 0.000031418 24 6 0.000050986 -0.000025436 -0.000009050 25 6 0.000012623 -0.000001625 -0.000008054 26 6 -0.000005251 0.000016926 0.000023867 27 6 0.000001832 0.000014470 -0.000006167 28 6 -0.000025637 0.000007089 0.000029777 29 6 -0.000018741 -0.000000728 0.000003472 30 6 -0.000002377 0.000007050 -0.000014006 31 6 0.000000094 0.000009074 0.000022394 32 1 -0.000004481 -0.000003297 -0.000001120 33 1 -0.000003978 -0.000001292 0.000015304 34 1 -0.000005759 -0.000023193 0.000020651 35 1 0.000001351 -0.000022445 0.000009457 36 1 0.000000416 0.000005829 -0.000000338 37 1 0.000007060 -0.000008907 -0.000000263 38 1 -0.000009281 0.000002435 -0.000007192 39 1 -0.000006224 0.000000867 -0.000006767 40 1 0.000003395 -0.000004745 0.000005102 41 1 0.000003717 -0.000009703 -0.000006199 42 1 -0.000004213 0.000004865 -0.000002947 43 1 0.000006937 0.000001231 -0.000003158 44 1 0.000021293 -0.000005818 0.000015035 45 1 -0.000006328 0.000006287 -0.000008727 46 1 -0.000008310 -0.000010343 -0.000004167 47 1 0.000000606 0.000011430 0.000000437 48 1 -0.000005682 0.000004546 0.000005612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103036 RMS 0.000023105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000086450 RMS 0.000013635 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.48D-07 DEPred=-4.94D-07 R= 7.05D-01 Trust test= 7.05D-01 RLast= 5.57D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00234 0.00300 0.00319 0.00753 0.00913 Eigenvalues --- 0.01094 0.01112 0.01283 0.01602 0.01608 Eigenvalues --- 0.01671 0.01796 0.01881 0.01975 0.02103 Eigenvalues --- 0.02108 0.02157 0.02163 0.02192 0.02192 Eigenvalues --- 0.02206 0.02207 0.02213 0.02219 0.02222 Eigenvalues --- 0.02236 0.02243 0.02252 0.02264 0.02273 Eigenvalues --- 0.02278 0.02373 0.02458 0.02518 0.02541 Eigenvalues --- 0.02966 0.03631 0.04459 0.04810 0.05064 Eigenvalues --- 0.05435 0.05558 0.05625 0.05642 0.05872 Eigenvalues --- 0.06805 0.07903 0.07940 0.09495 0.12711 Eigenvalues --- 0.15624 0.15926 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16021 0.16046 0.16121 0.16284 0.17430 Eigenvalues --- 0.18551 0.18997 0.20586 0.22040 0.22334 Eigenvalues --- 0.22767 0.23088 0.23335 0.23483 0.23609 Eigenvalues --- 0.24179 0.24370 0.24661 0.24962 0.24994 Eigenvalues --- 0.25006 0.25033 0.25346 0.25794 0.25914 Eigenvalues --- 0.26317 0.27859 0.28957 0.29182 0.30087 Eigenvalues --- 0.30895 0.32943 0.33732 0.34499 0.34576 Eigenvalues --- 0.34633 0.34687 0.34809 0.34907 0.35316 Eigenvalues --- 0.35428 0.35503 0.35518 0.35566 0.35581 Eigenvalues --- 0.35615 0.35789 0.35904 0.36040 0.36270 Eigenvalues --- 0.36868 0.38920 0.40251 0.42019 0.42584 Eigenvalues --- 0.43136 0.43409 0.45102 0.45858 0.46567 Eigenvalues --- 0.46804 0.46917 0.47086 0.47153 0.47599 Eigenvalues --- 0.48014 0.48177 0.48290 0.50164 0.51919 Eigenvalues --- 0.52598 0.53604 0.53998 0.56176 0.59549 Eigenvalues --- 0.63944 0.64978 1.28556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.10537491D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.59918 0.19137 0.12051 0.07577 0.01317 Iteration 1 RMS(Cart)= 0.00116272 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27947 0.00000 0.00003 -0.00007 -0.00004 3.27943 R2 3.24846 -0.00001 -0.00001 -0.00001 -0.00002 3.24844 R3 2.56291 -0.00002 -0.00004 0.00002 -0.00001 2.56289 R4 2.53559 0.00004 0.00007 -0.00002 0.00004 2.53564 R5 2.64883 0.00005 0.00009 -0.00003 0.00005 2.64888 R6 1.83708 0.00003 0.00005 -0.00002 0.00003 1.83711 R7 2.55465 -0.00002 0.00002 -0.00007 -0.00006 2.55459 R8 2.54393 -0.00002 -0.00005 0.00004 0.00000 2.54393 R9 2.73057 0.00002 0.00004 0.00000 0.00005 2.73062 R10 2.49390 -0.00001 -0.00001 0.00001 0.00000 2.49390 R11 2.56893 0.00003 0.00002 0.00002 0.00003 2.56896 R12 2.49252 0.00001 0.00004 -0.00004 -0.00001 2.49252 R13 2.46010 0.00003 -0.00001 0.00005 0.00005 2.46015 R14 2.60671 0.00000 0.00001 0.00000 0.00001 2.60672 R15 2.19084 0.00004 0.00001 0.00001 0.00002 2.19086 R16 2.04185 -0.00001 0.00000 -0.00001 -0.00001 2.04183 R17 2.04212 -0.00001 0.00000 -0.00001 -0.00002 2.04210 R18 2.93609 -0.00001 -0.00003 0.00003 0.00000 2.93610 R19 2.06158 -0.00002 -0.00001 -0.00004 -0.00005 2.06153 R20 2.06096 -0.00001 -0.00001 -0.00001 -0.00002 2.06094 R21 2.95592 0.00005 0.00000 0.00013 0.00013 2.95605 R22 2.88419 -0.00001 -0.00005 0.00006 0.00001 2.88421 R23 2.90153 -0.00001 0.00000 0.00000 -0.00001 2.90152 R24 2.84629 0.00000 0.00002 -0.00003 -0.00001 2.84628 R25 2.06475 -0.00002 0.00000 -0.00004 -0.00004 2.06471 R26 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R27 2.06477 -0.00001 0.00001 -0.00004 -0.00003 2.06474 R28 2.06418 0.00000 -0.00001 0.00001 0.00000 2.06418 R29 2.58121 0.00000 -0.00001 0.00002 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78688 0.00002 0.00001 0.00002 0.00003 2.78691 R32 2.71392 -0.00002 0.00001 -0.00006 -0.00005 2.71387 R33 2.64483 0.00002 -0.00001 0.00007 0.00005 2.64489 R34 2.64394 0.00003 -0.00001 0.00008 0.00007 2.64401 R35 2.61831 0.00001 0.00003 -0.00004 -0.00001 2.61830 R36 2.04979 -0.00001 0.00000 -0.00002 -0.00002 2.04977 R37 2.64399 0.00002 -0.00002 0.00008 0.00005 2.64404 R38 2.04844 -0.00001 -0.00001 0.00001 0.00000 2.04844 R39 2.64291 0.00001 0.00000 0.00003 0.00003 2.64294 R40 2.61949 0.00000 0.00002 -0.00003 -0.00001 2.61949 R41 2.04852 0.00000 -0.00001 0.00001 0.00000 2.04852 R42 2.04771 -0.00001 0.00000 -0.00001 -0.00001 2.04770 R43 2.63329 0.00001 0.00001 0.00000 0.00000 2.63330 R44 2.63559 -0.00001 0.00000 0.00000 0.00000 2.63559 R45 2.61846 -0.00001 -0.00003 0.00003 0.00000 2.61846 R46 2.04398 0.00001 0.00000 0.00001 0.00001 2.04399 R47 2.61779 0.00001 -0.00001 0.00002 0.00002 2.61781 R48 2.62743 -0.00001 0.00000 -0.00002 -0.00002 2.62742 R49 2.04689 0.00000 0.00000 0.00001 0.00001 2.04690 R50 2.61550 0.00001 0.00002 -0.00001 0.00001 2.61551 R51 2.04752 0.00000 0.00000 0.00000 -0.00001 2.04751 A1 1.56226 0.00000 -0.00002 0.00002 0.00000 1.56226 A2 1.86721 0.00001 -0.00005 0.00008 0.00003 1.86724 A3 1.91273 0.00004 0.00003 0.00008 0.00011 1.91284 A4 2.10691 -0.00003 -0.00007 0.00005 -0.00001 2.10690 A5 2.26123 -0.00001 0.00002 -0.00009 -0.00008 2.26115 A6 1.78645 -0.00004 -0.00005 -0.00009 -0.00014 1.78631 A7 1.78513 -0.00004 -0.00006 -0.00004 -0.00010 1.78503 A8 1.95888 -0.00001 0.00002 -0.00006 -0.00004 1.95884 A9 2.01118 0.00004 0.00006 0.00008 0.00014 2.01132 A10 2.12200 -0.00002 -0.00002 -0.00008 -0.00010 2.12190 A11 2.14999 -0.00002 -0.00004 0.00000 -0.00004 2.14995 A12 1.92925 0.00000 0.00002 -0.00003 -0.00001 1.92924 A13 2.14410 -0.00001 0.00000 -0.00002 -0.00002 2.14408 A14 2.20983 0.00001 -0.00002 0.00005 0.00003 2.20986 A15 1.95492 -0.00004 -0.00004 -0.00003 -0.00006 1.95486 A16 1.90612 0.00000 -0.00005 -0.00003 -0.00008 1.90603 A17 1.85565 0.00002 -0.00002 0.00017 0.00014 1.85580 A18 1.92844 0.00002 0.00004 0.00002 0.00006 1.92849 A19 1.91796 0.00001 0.00004 -0.00004 0.00000 1.91797 A20 1.89867 -0.00001 0.00003 -0.00009 -0.00006 1.89862 A21 1.91671 0.00000 -0.00001 -0.00004 -0.00005 1.91666 A22 1.92924 0.00000 0.00002 0.00001 0.00004 1.92928 A23 1.86677 0.00000 -0.00001 0.00004 0.00002 1.86679 A24 1.91665 0.00000 -0.00002 0.00003 0.00001 1.91666 A25 1.90687 -0.00002 -0.00002 -0.00004 -0.00006 1.90681 A26 1.92694 0.00002 0.00004 0.00000 0.00004 1.92698 A27 1.94216 0.00000 0.00006 -0.00005 0.00001 1.94217 A28 1.92745 -0.00001 0.00009 -0.00023 -0.00014 1.92731 A29 1.88471 0.00001 -0.00004 0.00014 0.00010 1.88482 A30 1.91537 0.00002 -0.00005 0.00016 0.00011 1.91548 A31 1.90370 -0.00001 -0.00002 -0.00003 -0.00005 1.90366 A32 1.88929 -0.00001 -0.00005 0.00001 -0.00004 1.88925 A33 1.91996 0.00002 0.00006 0.00005 0.00010 1.92007 A34 1.92808 -0.00001 -0.00002 -0.00006 -0.00009 1.92799 A35 1.92813 -0.00001 -0.00002 -0.00001 -0.00002 1.92810 A36 1.89998 0.00000 -0.00001 -0.00001 -0.00001 1.89997 A37 1.89498 0.00000 0.00002 0.00002 0.00004 1.89502 A38 1.89199 0.00000 -0.00003 0.00001 -0.00002 1.89197 A39 1.98437 0.00000 -0.00001 0.00003 0.00003 1.98440 A40 2.14170 -0.00002 -0.00013 0.00022 0.00010 2.14180 A41 2.15705 0.00001 0.00013 -0.00025 -0.00013 2.15692 A42 1.92611 0.00001 0.00003 -0.00003 0.00001 1.92611 A43 2.11206 -0.00001 0.00000 -0.00005 -0.00005 2.11201 A44 2.24475 0.00000 -0.00003 0.00007 0.00004 2.24479 A45 1.99305 0.00000 -0.00003 0.00004 0.00001 1.99306 A46 2.08163 0.00001 0.00002 -0.00002 0.00000 2.08163 A47 2.20843 0.00000 0.00001 -0.00001 -0.00001 2.20842 A48 2.11427 0.00000 -0.00002 0.00001 -0.00001 2.11426 A49 2.09037 0.00000 0.00002 -0.00003 -0.00001 2.09036 A50 2.07855 0.00000 0.00000 0.00002 0.00002 2.07857 A51 2.10683 -0.00001 0.00000 -0.00001 -0.00002 2.10681 A52 2.09864 0.00001 -0.00001 0.00006 0.00005 2.09869 A53 2.07754 0.00000 0.00001 -0.00005 -0.00004 2.07750 A54 2.08927 -0.00001 -0.00001 -0.00003 -0.00004 2.08923 A55 2.10118 -0.00001 -0.00001 -0.00003 -0.00004 2.10114 A56 2.09269 0.00002 0.00001 0.00006 0.00008 2.09276 A57 2.09243 0.00001 0.00001 -0.00002 -0.00002 2.09241 A58 2.09511 -0.00003 -0.00003 -0.00004 -0.00006 2.09504 A59 2.09564 0.00003 0.00002 0.00006 0.00008 2.09573 A60 2.09019 -0.00002 -0.00002 -0.00004 -0.00006 2.09013 A61 2.09262 0.00002 0.00002 0.00006 0.00008 2.09270 A62 2.10037 0.00000 0.00000 -0.00002 -0.00002 2.10035 A63 2.10582 0.00001 0.00001 0.00000 0.00001 2.10584 A64 2.08348 0.00000 0.00001 0.00002 0.00003 2.08351 A65 2.09387 -0.00001 -0.00002 -0.00003 -0.00004 2.09383 A66 2.09785 0.00001 -0.00001 0.00002 0.00002 2.09786 A67 2.14017 0.00000 0.00000 0.00001 0.00001 2.14018 A68 2.04463 -0.00001 0.00000 -0.00003 -0.00002 2.04461 A69 2.09342 0.00000 -0.00001 0.00002 0.00001 2.09343 A70 2.08725 0.00001 0.00003 -0.00001 0.00002 2.08728 A71 2.10246 -0.00001 -0.00002 -0.00001 -0.00003 2.10244 A72 2.07117 -0.00001 -0.00002 0.00000 -0.00002 2.07115 A73 2.07569 0.00001 0.00000 0.00003 0.00002 2.07571 A74 2.13633 0.00000 0.00002 -0.00003 0.00000 2.13632 A75 2.06360 0.00000 -0.00002 0.00002 0.00000 2.06360 A76 2.09934 0.00001 0.00004 -0.00002 0.00002 2.09936 A77 2.12025 -0.00001 -0.00002 0.00000 -0.00002 2.12023 A78 2.08112 0.00000 0.00001 -0.00002 -0.00001 2.08110 A79 2.11994 -0.00001 -0.00003 0.00001 -0.00002 2.11992 A80 2.08213 0.00001 0.00002 0.00001 0.00003 2.08216 A81 2.08494 -0.00001 0.00000 -0.00002 -0.00002 2.08492 A82 2.05092 0.00000 0.00001 -0.00002 -0.00001 2.05091 A83 2.14728 0.00001 -0.00001 0.00004 0.00003 2.14731 A84 3.14113 -0.00009 -0.00074 -0.00052 -0.00126 3.13987 A85 3.14344 0.00002 0.00004 0.00099 0.00104 3.14448 D1 -0.00124 0.00003 0.00029 0.00023 0.00052 -0.00072 D2 3.12870 0.00002 -0.00018 0.00061 0.00044 3.12914 D3 0.00900 -0.00003 -0.00028 -0.00025 -0.00053 0.00847 D4 -3.10998 -0.00001 -0.00017 -0.00004 -0.00021 -3.11019 D5 1.20953 0.00002 -0.00025 0.00126 0.00100 1.21053 D6 -0.90791 0.00001 -0.00024 0.00124 0.00100 -0.90691 D7 -3.00633 -0.00001 -0.00029 0.00121 0.00092 -3.00541 D8 0.00679 -0.00001 -0.00002 -0.00007 -0.00009 0.00670 D9 3.08201 -0.00001 -0.00032 0.00054 0.00022 3.08223 D10 -0.00852 0.00000 -0.00001 0.00006 0.00006 -0.00846 D11 3.13670 0.00001 0.00012 0.00001 0.00013 3.13684 D12 -3.07609 0.00000 0.00033 -0.00063 -0.00030 -3.07638 D13 0.06914 0.00001 0.00046 -0.00068 -0.00022 0.06892 D14 -1.60705 0.00000 -0.00019 0.00040 0.00022 -1.60683 D15 2.53407 0.00000 -0.00017 0.00042 0.00024 2.53431 D16 0.48821 0.00000 -0.00017 0.00044 0.00028 0.48849 D17 1.45341 0.00000 -0.00056 0.00116 0.00061 1.45402 D18 -0.68866 0.00000 -0.00054 0.00118 0.00063 -0.68803 D19 -2.73452 0.00000 -0.00054 0.00120 0.00067 -2.73385 D20 -0.00314 0.00001 0.00004 0.00006 0.00010 -0.00303 D21 3.13170 0.00000 -0.00001 0.00007 0.00006 3.13176 D22 -0.00173 -0.00001 -0.00005 -0.00002 -0.00007 -0.00180 D23 -3.13645 0.00000 0.00000 -0.00003 -0.00003 -3.13648 D24 0.00606 0.00000 0.00003 -0.00002 0.00001 0.00607 D25 -3.13933 0.00000 -0.00011 0.00003 -0.00007 -3.13941 D26 -0.00690 -0.00002 -0.00022 -0.00013 -0.00036 -0.00725 D27 -3.13673 -0.00001 0.00025 -0.00053 -0.00027 -3.13700 D28 0.01426 0.00000 0.00000 -0.00007 -0.00007 0.01419 D29 -3.13918 0.00000 0.00010 0.00005 0.00015 -3.13903 D30 0.92464 0.00001 0.00011 0.00092 0.00103 0.92567 D31 3.04962 0.00001 0.00012 0.00093 0.00105 3.05067 D32 -1.11774 0.00002 0.00014 0.00092 0.00106 -1.11668 D33 3.05400 -0.00001 0.00004 0.00088 0.00092 3.05492 D34 -1.10421 0.00000 0.00005 0.00089 0.00094 -1.10327 D35 1.01162 0.00000 0.00007 0.00088 0.00095 1.01257 D36 -1.13385 0.00000 0.00013 0.00076 0.00089 -1.13296 D37 0.99113 0.00000 0.00014 0.00077 0.00091 0.99204 D38 3.10695 0.00001 0.00016 0.00076 0.00092 3.10787 D39 -1.02894 -0.00001 -0.00014 0.00025 0.00011 -1.02883 D40 1.10276 0.00001 -0.00010 0.00026 0.00016 1.10292 D41 -3.11774 0.00000 -0.00013 0.00023 0.00009 -3.11765 D42 3.13678 -0.00001 -0.00014 0.00027 0.00013 3.13691 D43 -1.01471 0.00000 -0.00009 0.00028 0.00019 -1.01452 D44 1.04797 -0.00001 -0.00013 0.00025 0.00012 1.04810 D45 1.03305 0.00000 -0.00012 0.00030 0.00018 1.03323 D46 -3.11843 0.00002 -0.00008 0.00031 0.00023 -3.11820 D47 -1.05575 0.00001 -0.00011 0.00028 0.00017 -1.05558 D48 -0.03576 0.00001 0.00009 0.00008 0.00017 -0.03559 D49 -3.14111 0.00001 0.00017 -0.00013 0.00004 -3.14107 D50 2.03796 0.00000 0.00006 0.00003 0.00009 2.03805 D51 -1.06739 0.00000 0.00014 -0.00018 -0.00003 -1.06742 D52 -2.13566 0.00000 0.00004 0.00004 0.00009 -2.13557 D53 1.04218 0.00000 0.00013 -0.00016 -0.00004 1.04214 D54 1.00146 0.00000 0.00011 0.00017 0.00029 1.00175 D55 3.09948 0.00000 0.00013 0.00015 0.00028 3.09976 D56 -1.09037 -0.00001 0.00006 0.00013 0.00019 -1.09019 D57 -1.13722 0.00000 -0.00001 0.00039 0.00038 -1.13684 D58 0.96080 0.00001 0.00001 0.00037 0.00037 0.96118 D59 3.05413 0.00000 -0.00006 0.00034 0.00028 3.05442 D60 3.07895 0.00001 0.00009 0.00030 0.00039 3.07933 D61 -1.10622 0.00001 0.00011 0.00028 0.00038 -1.10584 D62 0.98711 0.00000 0.00004 0.00025 0.00029 0.98740 D63 2.36429 0.00000 0.00129 -0.00208 -0.00079 2.36350 D64 -0.79010 -0.00001 0.00078 -0.00165 -0.00088 -0.79098 D65 -1.77151 0.00001 0.00140 -0.00219 -0.00079 -1.77231 D66 1.35728 0.00000 0.00088 -0.00176 -0.00088 1.35639 D67 0.30441 0.00000 0.00132 -0.00213 -0.00081 0.30360 D68 -2.84998 -0.00001 0.00080 -0.00170 -0.00090 -2.85088 D69 -0.01490 0.00002 0.00022 0.00024 0.00046 -0.01444 D70 3.13956 0.00002 0.00012 0.00011 0.00022 3.13978 D71 3.10189 0.00000 0.00010 0.00000 0.00010 3.10199 D72 -0.02684 0.00000 0.00000 -0.00013 -0.00014 -0.02698 D73 2.82892 0.00000 -0.00041 0.00067 0.00026 2.82918 D74 -0.31204 0.00000 -0.00039 0.00070 0.00031 -0.31173 D75 -0.32613 0.00001 -0.00030 0.00081 0.00051 -0.32562 D76 2.81610 0.00001 -0.00028 0.00084 0.00056 2.81666 D77 3.12930 0.00000 0.00004 0.00002 0.00005 3.12936 D78 -0.03301 0.00000 0.00004 0.00008 0.00012 -0.03289 D79 -0.01292 0.00000 0.00002 -0.00001 0.00000 -0.01292 D80 3.10795 0.00000 0.00002 0.00005 0.00007 3.10802 D81 -3.13289 0.00000 -0.00003 -0.00003 -0.00006 -3.13296 D82 0.00352 0.00000 -0.00003 -0.00005 -0.00008 0.00344 D83 0.00932 0.00000 -0.00001 0.00000 -0.00002 0.00931 D84 -3.13745 0.00000 -0.00001 -0.00002 -0.00003 -3.13748 D85 0.00728 0.00000 0.00000 0.00003 0.00003 0.00731 D86 3.13868 0.00000 -0.00002 0.00004 0.00002 3.13870 D87 -3.11384 0.00000 0.00000 -0.00004 -0.00004 -3.11388 D88 0.01755 0.00000 -0.00002 -0.00002 -0.00004 0.01751 D89 3.14020 0.00000 -0.00004 -0.00004 -0.00008 3.14012 D90 0.00207 0.00000 -0.00002 -0.00003 -0.00005 0.00203 D91 0.00875 0.00000 -0.00003 -0.00005 -0.00007 0.00868 D92 -3.12937 0.00000 0.00000 -0.00004 -0.00004 -3.12942 D93 3.13945 0.00000 0.00004 0.00002 0.00007 3.13951 D94 0.00010 0.00000 0.00004 0.00002 0.00006 0.00016 D95 -0.00562 0.00000 0.00002 0.00002 0.00004 -0.00558 D96 3.13822 0.00000 0.00001 0.00002 0.00003 3.13825 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00016 D98 -3.13654 0.00000 -0.00001 0.00001 0.00001 -3.13653 D99 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D100 0.00280 0.00000 0.00000 0.00001 0.00001 0.00281 D101 -3.10660 0.00000 0.00005 -0.00016 -0.00011 -3.10671 D102 0.02477 0.00000 0.00010 -0.00007 0.00002 0.02480 D103 0.00069 0.00000 -0.00003 0.00004 0.00001 0.00070 D104 3.13206 0.00000 0.00001 0.00013 0.00014 3.13220 D105 -0.02615 0.00000 -0.00011 0.00016 0.00005 -0.02610 D106 3.10451 0.00000 -0.00002 0.00015 0.00013 3.10464 D107 -3.13254 0.00000 -0.00002 -0.00005 -0.00007 -3.13261 D108 -0.00188 0.00000 0.00006 -0.00005 0.00001 -0.00187 D109 3.14068 0.00000 0.00001 0.00001 0.00001 3.14069 D110 0.00100 0.00000 -0.00002 -0.00002 -0.00003 0.00097 D111 0.00940 0.00000 -0.00004 -0.00008 -0.00012 0.00928 D112 -3.13028 -0.00001 -0.00007 -0.00010 -0.00017 -3.13045 D113 -3.14122 0.00000 0.00002 -0.00003 0.00000 -3.14123 D114 -0.00107 0.00000 -0.00001 -0.00001 -0.00001 -0.00108 D115 -0.00155 0.00000 0.00005 0.00000 0.00004 -0.00150 D116 3.13861 0.00000 0.00002 0.00002 0.00003 3.13864 D117 0.00038 0.00000 -0.00002 -0.00001 -0.00003 0.00035 D118 3.14137 0.00000 -0.00003 0.00001 -0.00001 3.14136 D119 -3.13975 0.00000 0.00001 -0.00002 -0.00002 -3.13977 D120 0.00124 0.00000 0.00000 -0.00001 0.00000 0.00123 D121 3.13222 0.00000 0.00005 0.00003 0.00008 3.13229 D122 0.00135 0.00000 -0.00003 0.00003 0.00000 0.00136 D123 -0.00879 0.00000 0.00005 0.00001 0.00007 -0.00872 D124 -3.13965 0.00000 -0.00003 0.00002 -0.00001 -3.13966 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.005692 0.000006 NO RMS Displacement 0.001163 0.000004 NO Predicted change in Energy=-1.779476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988628 7.924966 6.666773 2 9 0 -2.031903 10.800344 2.837340 3 9 0 2.387655 9.509573 -0.021416 4 8 0 1.075851 8.398613 4.442733 5 7 0 1.120374 11.153798 5.092995 6 7 0 2.125978 10.890889 5.957339 7 7 0 2.739320 12.500290 4.489900 8 7 0 -0.505208 7.357970 6.483468 9 7 0 3.778953 4.284219 11.994545 10 6 0 3.068274 11.722913 5.555518 11 6 0 1.507895 12.108135 4.226224 12 6 0 -0.107179 10.392681 5.135305 13 6 0 -0.066038 9.167988 4.180075 14 6 0 -1.360548 8.309068 4.362984 15 6 0 -1.357798 7.091065 3.428120 16 6 0 -1.491247 7.853108 5.792536 17 6 0 -2.205420 7.240485 8.035362 18 6 0 -0.886405 7.012537 7.763372 19 6 0 2.993086 4.749980 11.280695 20 6 0 0.113116 6.438094 8.683112 21 6 0 -0.103882 6.415973 10.065624 22 6 0 0.834777 5.861055 10.920444 23 6 0 2.016681 5.324490 10.398077 24 6 0 2.249115 5.351161 9.019201 25 6 0 1.301590 5.904877 8.172400 26 6 0 0.048708 9.657413 2.738981 27 6 0 1.174597 9.344307 1.979951 28 6 0 1.292320 9.825990 0.686083 29 6 0 0.322564 10.622474 0.099400 30 6 0 -0.806255 10.941817 0.845666 31 6 0 -0.921816 10.458215 2.137341 32 1 0 4.026123 11.775636 6.052716 33 1 0 0.868212 12.478888 3.438115 34 1 0 0.945499 7.984745 5.312681 35 1 0 -2.220439 8.939752 4.125099 36 1 0 -2.753260 7.027531 8.941004 37 1 0 -1.004391 6.852167 10.484397 38 1 0 0.662526 5.849131 11.990592 39 1 0 3.167180 4.937447 8.617805 40 1 0 1.476035 5.923100 7.103094 41 1 0 1.956064 8.733000 2.410693 42 1 0 0.451148 10.982587 -0.914035 43 1 0 -1.596722 11.561042 0.438624 44 1 0 -0.943486 11.046086 4.882814 45 1 0 -0.223623 10.055635 6.165962 46 1 0 -0.469752 6.482527 3.609938 47 1 0 -2.246502 6.478173 3.596571 48 1 0 -1.352502 7.411073 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883408 0.000000 3 F 8.726240 5.419508 0.000000 4 O 4.657326 4.243080 4.783689 0.000000 5 N 5.457658 3.892270 5.519663 2.831230 0.000000 6 N 5.954763 5.199093 6.141825 3.099716 1.351832 7 N 7.647336 5.327789 5.424023 4.426410 2.190376 8 N 2.553911 5.241659 7.437174 2.783394 4.357091 9 N 9.350955 12.652286 13.176621 9.014703 10.094085 10 C 7.235008 5.852472 6.038568 4.032246 2.081377 11 C 6.608623 4.021130 5.056575 3.740868 1.346189 12 C 4.091181 3.025127 5.796192 2.419818 1.444983 13 C 4.033647 2.886546 4.877480 1.401726 2.486853 14 C 2.847038 2.997460 5.891791 2.439347 3.844526 15 C 3.720735 3.816044 5.637100 2.943088 5.041721 16 C 1.735398 4.208526 7.182742 2.951192 4.266670 17 C 1.719000 6.302549 9.547605 5.001498 5.918821 18 C 2.540551 6.318658 8.806678 4.098573 5.320537 19 C 8.194493 11.538962 12.278354 7.984112 9.099646 20 C 3.987133 7.602853 9.506645 4.769833 6.011769 21 C 4.706485 8.671105 10.840963 6.077790 6.976591 22 C 6.080450 9.897020 11.638187 6.961182 7.877427 23 C 6.763004 10.175497 11.234694 6.767682 7.932722 24 C 6.292244 9.286340 9.952102 5.622062 7.096459 25 C 4.975303 7.971238 9.017316 4.492227 6.088246 26 C 5.258739 2.375901 3.621094 2.354224 2.988147 27 C 6.427540 3.624473 2.346123 2.639958 3.601145 28 C 7.596649 4.077712 1.341802 4.024510 4.605814 29 C 7.833960 3.615448 2.348988 4.937361 5.084761 30 C 6.910096 2.342860 3.606136 4.790521 4.668687 31 C 5.586127 1.356224 4.063588 3.680688 3.659272 32 H 8.025675 6.927446 6.686904 4.764497 3.122678 33 H 6.785105 3.404278 4.805609 4.207257 2.134966 34 H 4.161069 4.787466 5.732147 0.972157 3.181468 35 H 2.842536 2.270611 6.225176 3.355480 4.123089 36 H 2.456199 7.211740 10.626124 6.064355 6.843851 37 H 4.434224 8.667258 11.355170 6.574238 7.217054 38 H 6.781082 10.749720 12.675301 7.977524 8.713550 39 H 7.115179 9.737443 9.805515 5.812449 7.433486 40 H 4.912337 7.368161 8.028231 3.655932 5.614908 41 H 6.573973 4.512186 2.589303 2.239592 3.708555 42 H 8.868469 4.502396 2.591640 5.980144 6.046618 43 H 7.344950 2.553797 4.505044 5.759903 5.404779 44 H 4.136001 2.330022 6.124446 3.358646 2.077329 45 H 3.526445 3.860595 6.737997 2.721006 2.040478 46 H 4.215401 4.656261 5.523995 2.598812 5.152546 47 H 3.474205 4.393592 6.614728 3.929645 5.952866 48 H 4.613604 3.486329 4.917039 3.333403 5.240530 6 7 8 9 10 6 N 0.000000 7 N 2.262683 0.000000 8 N 4.436381 6.398807 0.000000 9 N 9.101004 11.176062 7.627185 0.000000 10 C 1.319713 1.359436 5.716956 9.864092 0.000000 11 C 2.204648 1.318983 5.631323 11.256917 2.085713 12 C 2.431243 3.600155 3.344465 9.973190 3.468371 13 C 3.306356 4.366951 2.962204 9.985044 4.271229 14 C 4.622081 5.864415 2.476417 10.042639 5.717599 15 C 5.742152 6.868294 3.183284 10.375366 6.750552 16 C 4.726478 6.418010 1.301854 8.886895 5.985048 17 C 6.033626 8.042779 2.304973 7.760630 7.352117 18 C 5.232383 7.346899 1.379417 6.863826 6.534657 19 C 8.173173 10.307598 6.484833 1.159355 9.022477 20 C 5.595430 7.824972 2.463114 5.389168 6.814991 21 C 6.471102 8.728769 3.725622 4.831306 7.652924 22 C 7.183234 9.437087 4.870634 3.508316 8.254230 23 C 7.121580 9.323135 5.081252 2.595473 8.092962 24 C 6.330778 8.477317 4.247766 3.511616 7.298448 25 C 5.517829 7.689431 2.868534 4.834527 6.619576 26 C 4.024220 4.288014 4.428933 11.333641 4.617028 27 C 4.372260 4.325324 5.200860 11.518648 4.693448 28 C 5.441979 4.869775 6.552244 12.836507 5.519396 29 C 6.135128 5.351952 7.217930 13.914545 6.206376 30 C 5.893198 5.317930 6.687256 13.771175 6.148560 31 C 4.905980 4.807132 5.354802 12.545116 5.404092 32 H 2.098195 2.150204 6.343050 9.564923 1.080491 33 H 3.232677 2.146568 6.114267 12.199898 3.145658 34 H 3.202310 4.927972 1.966758 8.146758 4.305699 35 H 5.104448 6.116348 3.317523 10.935944 6.145126 36 H 6.901795 8.940461 3.347001 7.714900 8.209652 37 H 6.826767 9.047135 4.063552 5.635183 8.037700 38 H 7.997573 10.237742 5.828260 3.487274 9.038757 39 H 6.603458 8.626659 4.888840 3.493329 7.445128 40 H 5.139466 7.189165 2.523511 5.649394 6.210318 41 H 4.155003 4.373678 4.953389 10.722164 4.479566 42 H 7.073135 6.061490 8.293100 14.918909 7.018015 43 H 6.690577 6.008018 7.442940 14.676149 6.926109 44 H 3.255810 3.978963 4.044302 10.890409 4.123692 45 H 2.502359 4.191009 2.730842 9.127006 3.740193 46 H 5.628656 6.876477 3.004135 9.653274 6.615478 47 H 6.645591 7.869075 3.484296 10.566244 7.719560 48 H 6.081080 6.861416 4.186702 11.334751 6.942289 11 12 13 14 15 11 C 0.000000 12 C 2.525406 0.000000 13 C 3.335245 1.553715 0.000000 14 C 4.762308 2.551246 1.564275 0.000000 15 C 5.832680 3.921632 2.558845 1.535418 0.000000 16 C 5.436308 2.965979 2.521936 1.506187 2.487766 17 C 7.210565 4.769621 4.812012 3.916891 4.686946 18 C 6.649001 4.351932 4.261337 3.669937 4.361512 19 C 10.301155 8.900423 8.904821 8.914928 9.277596 20 C 7.345653 5.317351 5.268943 4.933126 5.495898 21 C 8.312468 6.334214 6.497284 6.138657 6.788557 22 C 9.181050 7.408830 7.561736 7.335700 7.902861 23 C 9.185231 7.608818 7.600904 7.532311 7.942807 24 C 8.317375 6.786287 6.583710 6.592361 6.877301 25 C 7.354949 5.599015 5.334507 5.232471 5.566648 26 C 3.216700 2.511432 1.526256 2.537996 3.006545 27 C 3.577091 3.563467 2.531958 3.630086 3.686098 28 C 4.217495 4.698437 3.806059 4.781043 4.692730 29 C 4.543443 5.059428 4.349534 5.134478 5.135644 30 C 4.259549 4.380782 3.848723 4.428333 4.669214 31 C 3.604048 3.107364 2.563163 3.124869 3.632340 32 H 3.128593 4.454031 5.201191 6.624840 7.603967 33 H 1.080633 2.860786 3.519287 4.817692 5.829567 34 H 4.301049 2.633961 1.925115 2.514947 3.107315 35 H 4.893808 2.756336 2.167154 1.092596 2.155823 36 H 8.136285 5.727943 5.871045 4.953812 5.687111 37 H 8.549942 6.477115 6.781446 6.302468 7.069159 38 H 10.008756 8.260222 8.517617 8.265865 8.884820 39 H 8.570763 7.253194 6.931423 7.069062 7.214313 40 H 6.821441 5.133802 4.631558 4.609473 4.785413 41 H 3.858568 3.799345 2.721915 3.871831 3.835726 42 H 5.367107 6.103624 5.432329 6.186831 6.104960 43 H 4.927867 5.063854 4.697675 5.102129 5.382831 44 H 2.751059 1.090916 2.188837 2.816990 4.234381 45 H 3.312627 1.090603 2.180940 2.755689 4.191755 46 H 5.994862 4.212779 2.774841 2.167221 1.091788 47 H 6.796207 4.718875 3.511411 2.173587 1.092615 48 H 5.799914 4.244044 2.822862 2.173443 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.432204 0.000000 18 C 2.226340 1.365921 0.000000 19 C 7.736830 6.615079 5.704487 0.000000 20 C 3.596064 2.537523 1.474771 4.229822 0.000000 21 C 4.716929 3.036157 2.503716 3.720637 1.399613 22 C 5.972781 4.412406 3.775643 2.454091 2.420625 23 C 6.317474 5.203806 4.268381 1.436121 2.793703 24 C 5.537275 4.937648 3.764141 2.455456 2.420097 25 C 4.154431 3.755229 2.486269 3.722424 1.399148 26 C 3.866675 6.242939 5.754504 10.281690 6.760241 27 C 4.885305 7.246970 6.567560 10.531789 7.382762 28 C 6.141366 8.539961 7.921514 11.870311 8.764750 29 C 6.585673 8.989329 8.557436 12.908881 9.551597 30 C 5.872040 8.206658 7.956150 12.714702 9.085941 31 C 4.524520 6.840181 6.597437 11.467839 7.751101 32 H 6.774606 7.958053 7.053112 8.818093 7.121794 33 H 5.701595 7.617267 7.188013 11.214150 8.035630 34 H 2.487030 4.230272 3.210443 7.090381 3.800630 35 H 2.119637 4.263553 4.327913 9.794773 5.699057 36 H 3.491004 1.079660 2.207304 6.609227 2.937696 37 H 4.822082 2.755183 2.728299 4.586186 2.159839 38 H 6.860800 5.079846 4.649956 2.672751 3.404138 39 H 6.179334 5.874356 4.633315 2.675152 3.403456 40 H 3.774554 4.019669 2.684019 4.596738 2.149237 41 H 4.908668 7.154191 6.300063 9.778383 6.928657 42 H 7.651445 10.057453 9.635752 13.929043 10.624118 43 H 6.513391 8.760602 8.651322 13.601742 9.855948 44 H 3.364928 5.100356 4.956853 9.801552 6.065662 45 H 2.568549 3.917555 3.500206 8.040999 4.419958 46 H 2.772305 4.813670 4.207793 8.592641 5.106741 47 H 2.698725 4.503961 4.415613 9.459687 5.607343 48 H 3.440133 5.718161 5.414470 10.252868 6.540396 21 22 23 24 25 21 C 0.000000 22 C 1.385544 0.000000 23 C 2.408038 1.399166 0.000000 24 C 2.786650 2.423853 1.398583 0.000000 25 C 2.412646 2.787755 2.408701 1.386173 0.000000 26 C 8.013109 9.053540 9.017144 7.926334 6.721108 27 C 8.694122 9.601090 9.366583 8.163997 7.084648 28 C 10.077370 10.985090 10.728981 9.506862 8.451045 29 C 10.825993 11.833362 11.704760 10.538557 9.401465 30 C 10.294863 11.402117 11.435553 10.363271 9.137549 31 C 8.936801 10.067890 10.160199 9.137658 7.880251 32 H 7.866789 8.298297 8.033511 7.296004 6.810430 33 H 9.034809 9.989098 10.047161 9.157505 8.112884 34 H 5.113972 5.997443 5.838290 4.730060 3.553962 35 H 6.792577 8.061602 8.388894 7.537050 6.164073 36 H 2.942444 4.260617 5.270270 5.276370 4.277021 37 H 1.084690 2.134240 3.386462 3.871061 3.400034 38 H 2.148068 1.083988 2.155247 3.405055 3.871705 39 H 3.870667 3.405188 2.154720 1.084031 2.148193 40 H 3.393470 3.871333 3.392276 2.143883 1.083595 41 H 8.258932 9.051033 8.684463 7.429340 6.451657 42 H 11.904407 12.900858 12.744756 11.559187 10.443643 43 H 11.017233 12.176641 12.293980 11.268513 10.010180 44 H 7.000314 8.154737 8.480411 7.728814 6.503366 45 H 5.335620 6.428048 6.731529 6.032203 4.856012 46 H 6.466387 7.451947 7.321354 6.158925 4.928224 47 H 6.814934 7.969581 8.109636 7.133417 5.818577 48 H 7.846055 8.947738 8.940625 7.825867 6.543805 26 27 28 29 30 26 C 0.000000 27 C 1.393481 0.000000 28 C 2.406113 1.385631 0.000000 29 C 2.823778 2.428197 1.385283 0.000000 30 C 2.442395 2.786111 2.382132 1.390369 0.000000 31 C 1.394694 2.379183 2.721812 2.393463 1.384070 32 H 5.593527 5.534435 6.330525 7.105497 7.152656 33 H 3.020115 3.470693 3.845960 3.858888 3.447784 34 H 3.197810 3.606658 4.991581 5.875709 5.636234 35 H 2.754159 4.036285 4.995171 5.050215 4.094248 36 H 7.296054 8.321765 9.609465 10.027874 9.200378 37 H 8.304812 9.126026 10.494068 11.127631 10.472327 38 H 10.023578 10.615621 12.000166 12.817988 12.341076 39 H 8.158647 8.212911 9.503956 10.628950 10.594658 40 H 5.918433 6.167829 7.512945 8.512716 8.339771 41 H 2.144836 1.081631 2.146967 3.403015 3.867634 42 H 3.906733 3.403306 2.146080 1.083174 2.163162 43 H 3.409235 3.869084 3.379084 2.163248 1.083495 44 H 2.740234 3.976045 4.909177 4.966223 4.040825 45 H 3.460773 4.470313 5.690334 6.117418 5.424973 46 H 3.332757 3.681104 4.778345 5.485508 5.257347 47 H 4.013853 4.746799 5.674688 6.000461 5.437454 48 H 2.671259 3.207284 3.963453 4.282191 3.889758 31 32 33 34 35 31 C 0.000000 32 H 6.445762 0.000000 33 H 2.996553 4.159699 0.000000 34 H 4.437083 4.940521 4.870040 0.000000 35 H 2.818393 7.125832 4.747336 3.513624 0.000000 36 H 7.836684 8.766228 8.550681 5.268947 5.208976 37 H 9.093060 8.317838 9.209600 5.641936 6.802753 38 H 10.992741 9.038563 10.823163 7.016795 8.929133 39 H 9.444320 7.353795 9.433333 5.014552 8.076465 40 H 7.139724 6.469809 7.535242 2.781623 5.624283 41 H 3.366494 5.177557 4.033694 3.162698 4.519415 42 H 3.386870 7.870513 4.621045 6.928450 6.058335 43 H 2.134798 7.948614 3.989397 6.558141 4.566211 44 H 2.807789 5.157317 2.724395 3.622824 2.577088 45 H 4.108447 4.586019 3.808597 2.526563 3.065549 46 H 4.263684 7.361865 6.146219 2.675617 3.060759 47 H 4.441270 8.569806 6.762775 3.924750 2.517815 48 H 3.087277 7.838391 5.632585 3.766775 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.339093 0.000000 38 H 4.728235 2.460350 0.000000 39 H 6.286853 4.955030 4.298855 0.000000 40 H 4.741794 4.295216 4.955290 2.475042 0.000000 41 H 8.229904 8.802643 10.087835 7.375721 5.490409 42 H 11.092001 12.210782 13.889796 11.609328 9.535363 43 H 9.704677 11.110441 13.083505 11.552739 9.254371 44 H 5.991075 6.997885 8.950315 8.256101 6.085122 45 H 4.823830 5.433294 7.239216 6.610970 4.565621 46 H 5.825092 6.905118 8.480484 6.379128 4.037473 47 H 5.396439 7.008912 8.906050 7.542849 5.144034 48 H 6.716167 8.127371 9.939395 8.087638 5.699734 41 42 43 44 45 41 H 0.000000 42 H 4.287100 0.000000 43 H 4.950674 2.521521 0.000000 44 H 4.457481 5.962590 4.521362 0.000000 45 H 4.538992 7.172232 6.078985 1.773603 0.000000 46 H 3.519574 6.447086 6.092504 4.761376 4.400107 47 H 4.914480 6.921894 6.019169 4.921189 4.846859 48 H 3.562981 5.184997 4.589703 4.430121 4.751133 46 47 48 46 H 0.000000 47 H 1.776805 0.000000 48 H 1.773415 1.772143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329175 0.0729437 0.0654524 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991207126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566710843 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000309 0.000247 -0.000189 Rot= 1.000000 -0.000006 0.000006 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3672 3671. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534199 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007176 -0.000004685 -0.000001687 2 9 0.000012242 -0.000005269 -0.000005006 3 9 0.000020278 -0.000004864 -0.000010847 4 8 0.000020703 -0.000005062 -0.000013236 5 7 -0.000016387 0.000027658 -0.000030648 6 7 0.000008913 0.000021287 -0.000002223 7 7 0.000021552 0.000004721 -0.000000012 8 7 -0.000008761 -0.000010410 0.000009148 9 7 0.000025554 0.000011123 0.000003281 10 6 0.000020983 -0.000015112 0.000021755 11 6 -0.000019846 -0.000021692 0.000007236 12 6 -0.000020742 -0.000028681 -0.000001972 13 6 -0.000003789 0.000036211 -0.000021844 14 6 -0.000029349 -0.000020863 -0.000009558 15 6 0.000018288 0.000008423 0.000004638 16 6 0.000017728 0.000017106 -0.000001483 17 6 0.000003193 0.000008291 -0.000009739 18 6 0.000000380 -0.000005060 0.000004569 19 6 -0.000040933 -0.000031203 0.000000992 20 6 0.000002887 -0.000002813 0.000003888 21 6 -0.000008434 0.000003405 -0.000014567 22 6 0.000021594 -0.000010616 0.000015716 23 6 0.000001709 0.000020720 -0.000010722 24 6 0.000017908 -0.000008260 0.000007678 25 6 -0.000013309 0.000004158 -0.000001747 26 6 -0.000011524 -0.000000878 0.000012562 27 6 0.000003305 0.000007949 -0.000008215 28 6 -0.000018759 0.000004369 0.000024221 29 6 -0.000003844 -0.000001163 -0.000000798 30 6 0.000000791 0.000003236 -0.000007530 31 6 -0.000006769 0.000001563 0.000022017 32 1 0.000003958 0.000001542 -0.000000135 33 1 -0.000005044 0.000000416 0.000007838 34 1 -0.000003020 -0.000007436 0.000017703 35 1 0.000002142 -0.000003984 0.000001105 36 1 0.000002099 -0.000000087 -0.000001115 37 1 0.000001543 -0.000004003 -0.000001811 38 1 0.000000394 -0.000000582 -0.000005383 39 1 -0.000005454 0.000001676 0.000000192 40 1 -0.000002374 -0.000000660 0.000000361 41 1 0.000001759 -0.000003325 -0.000003507 42 1 -0.000002031 0.000003056 -0.000000251 43 1 0.000003452 0.000001342 -0.000001401 44 1 0.000004985 0.000002390 0.000001667 45 1 0.000004528 0.000004310 -0.000002165 46 1 -0.000007287 -0.000004327 -0.000004480 47 1 -0.000005820 0.000001673 0.000000497 48 1 -0.000002211 0.000004409 0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040933 RMS 0.000012131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000041393 RMS 0.000006951 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.53D-07 DEPred=-1.78D-07 R= 8.61D-01 Trust test= 8.61D-01 RLast= 4.86D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00200 0.00298 0.00327 0.00772 0.00919 Eigenvalues --- 0.01095 0.01112 0.01315 0.01598 0.01618 Eigenvalues --- 0.01796 0.01810 0.01965 0.02099 0.02104 Eigenvalues --- 0.02146 0.02163 0.02171 0.02192 0.02192 Eigenvalues --- 0.02205 0.02208 0.02217 0.02221 0.02227 Eigenvalues --- 0.02242 0.02252 0.02262 0.02273 0.02279 Eigenvalues --- 0.02370 0.02456 0.02487 0.02535 0.02559 Eigenvalues --- 0.02964 0.03992 0.04457 0.04907 0.05089 Eigenvalues --- 0.05438 0.05572 0.05585 0.05629 0.05875 Eigenvalues --- 0.06803 0.07907 0.08048 0.09503 0.12736 Eigenvalues --- 0.15732 0.15834 0.15960 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16008 0.16029 0.16111 0.16336 0.17170 Eigenvalues --- 0.18587 0.18923 0.20523 0.22031 0.22342 Eigenvalues --- 0.22690 0.22915 0.23348 0.23538 0.23782 Eigenvalues --- 0.24274 0.24502 0.24702 0.24971 0.24989 Eigenvalues --- 0.24995 0.25018 0.25267 0.25647 0.25894 Eigenvalues --- 0.26361 0.27939 0.28947 0.29160 0.30571 Eigenvalues --- 0.30957 0.32904 0.34153 0.34511 0.34561 Eigenvalues --- 0.34586 0.34647 0.34780 0.34951 0.35281 Eigenvalues --- 0.35400 0.35504 0.35530 0.35560 0.35567 Eigenvalues --- 0.35608 0.35789 0.35896 0.36048 0.36455 Eigenvalues --- 0.37034 0.39787 0.40149 0.41984 0.42586 Eigenvalues --- 0.43190 0.43405 0.44961 0.45860 0.46576 Eigenvalues --- 0.46802 0.46916 0.47023 0.47216 0.47593 Eigenvalues --- 0.47881 0.48226 0.48856 0.50175 0.52291 Eigenvalues --- 0.52719 0.53571 0.53993 0.56353 0.59877 Eigenvalues --- 0.64133 0.66458 1.28260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.82499752D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79492 0.12500 0.01494 0.02909 0.03604 Iteration 1 RMS(Cart)= 0.00046383 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27943 0.00000 0.00001 -0.00002 -0.00001 3.27942 R2 3.24844 0.00000 0.00000 -0.00001 -0.00001 3.24843 R3 2.56289 -0.00001 -0.00001 -0.00002 -0.00002 2.56287 R4 2.53564 0.00002 0.00001 0.00003 0.00004 2.53568 R5 2.64888 0.00002 0.00002 0.00004 0.00005 2.64893 R6 1.83711 0.00002 0.00001 0.00002 0.00003 1.83714 R7 2.55459 0.00002 0.00001 -0.00001 0.00000 2.55459 R8 2.54393 -0.00002 -0.00001 -0.00001 -0.00003 2.54390 R9 2.73062 0.00002 0.00000 0.00005 0.00005 2.73067 R10 2.49390 0.00000 0.00000 0.00000 -0.00001 2.49389 R11 2.56896 0.00001 0.00000 0.00003 0.00002 2.56899 R12 2.49252 0.00003 0.00001 0.00002 0.00003 2.49255 R13 2.46015 0.00001 -0.00001 0.00004 0.00003 2.46017 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19086 0.00001 0.00000 0.00002 0.00002 2.19088 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93610 0.00000 -0.00001 0.00000 -0.00001 2.93609 R19 2.06153 0.00000 0.00001 -0.00003 -0.00003 2.06151 R20 2.06094 0.00000 0.00000 -0.00001 -0.00001 2.06093 R21 2.95605 0.00002 -0.00003 0.00012 0.00009 2.95614 R22 2.88421 -0.00002 -0.00002 -0.00002 -0.00004 2.88417 R23 2.90152 -0.00001 0.00000 -0.00003 -0.00003 2.90149 R24 2.84628 0.00000 0.00000 -0.00001 0.00000 2.84628 R25 2.06471 0.00000 0.00001 -0.00003 -0.00002 2.06468 R26 2.06318 0.00000 0.00000 -0.00001 -0.00001 2.06317 R27 2.06474 0.00000 0.00001 -0.00001 0.00000 2.06474 R28 2.06418 0.00000 0.00000 -0.00001 -0.00001 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78691 0.00001 0.00000 0.00003 0.00003 2.78694 R32 2.71387 0.00000 0.00001 -0.00003 -0.00002 2.71386 R33 2.64489 0.00000 -0.00001 0.00003 0.00001 2.64490 R34 2.64401 -0.00001 -0.00002 0.00003 0.00002 2.64402 R35 2.61830 0.00002 0.00001 0.00001 0.00002 2.61832 R36 2.04977 0.00000 0.00000 -0.00002 -0.00001 2.04975 R37 2.64404 -0.00001 -0.00002 0.00002 0.00000 2.64404 R38 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04843 R39 2.64294 0.00000 -0.00001 0.00001 0.00001 2.64294 R40 2.61949 0.00001 0.00001 0.00001 0.00002 2.61950 R41 2.04852 -0.00001 0.00000 -0.00001 -0.00001 2.04851 R42 2.04770 0.00000 0.00000 -0.00001 -0.00001 2.04769 R43 2.63330 0.00000 0.00000 0.00001 0.00001 2.63331 R44 2.63559 -0.00001 0.00000 -0.00001 -0.00001 2.63558 R45 2.61846 -0.00001 -0.00001 -0.00001 -0.00001 2.61845 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61781 0.00000 -0.00001 0.00002 0.00001 2.61782 R48 2.62742 0.00000 0.00000 -0.00001 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61551 0.00001 0.00000 0.00001 0.00002 2.61553 R51 2.04751 0.00000 0.00000 -0.00001 -0.00001 2.04750 A1 1.56226 0.00000 -0.00001 0.00000 -0.00001 1.56225 A2 1.86724 0.00000 -0.00002 0.00003 0.00001 1.86725 A3 1.91284 -0.00001 -0.00001 0.00001 0.00001 1.91285 A4 2.10690 0.00000 -0.00002 0.00000 -0.00002 2.10687 A5 2.26115 0.00001 0.00002 0.00000 0.00002 2.26117 A6 1.78631 0.00002 0.00000 0.00000 0.00000 1.78631 A7 1.78503 0.00000 0.00000 -0.00002 -0.00002 1.78501 A8 1.95884 0.00000 0.00001 -0.00002 -0.00001 1.95883 A9 2.01132 -0.00002 0.00000 0.00000 0.00000 2.01132 A10 2.12190 0.00001 0.00001 -0.00001 0.00000 2.12190 A11 2.14995 0.00001 -0.00001 0.00000 -0.00001 2.14994 A12 1.92924 0.00000 0.00001 0.00000 0.00001 1.92924 A13 2.14408 -0.00001 0.00001 -0.00005 -0.00004 2.14404 A14 2.20986 0.00000 -0.00001 0.00005 0.00003 2.20989 A15 1.95486 0.00000 0.00000 -0.00004 -0.00003 1.95483 A16 1.90603 0.00000 0.00000 -0.00005 -0.00005 1.90598 A17 1.85580 0.00000 -0.00003 0.00006 0.00003 1.85582 A18 1.92849 0.00000 0.00000 0.00003 0.00004 1.92853 A19 1.91797 0.00000 0.00001 0.00002 0.00003 1.91799 A20 1.89862 0.00000 0.00002 -0.00003 -0.00001 1.89861 A21 1.91666 0.00000 0.00000 -0.00002 -0.00002 1.91664 A22 1.92928 0.00000 0.00000 0.00001 0.00000 1.92928 A23 1.86679 0.00000 0.00000 0.00004 0.00003 1.86682 A24 1.91666 0.00000 -0.00001 0.00002 0.00001 1.91667 A25 1.90681 -0.00001 0.00001 -0.00006 -0.00005 1.90676 A26 1.92698 0.00000 0.00000 0.00001 0.00002 1.92699 A27 1.94217 0.00000 0.00002 0.00001 0.00002 1.94219 A28 1.92731 0.00000 0.00004 -0.00008 -0.00005 1.92727 A29 1.88482 0.00000 -0.00003 0.00005 0.00002 1.88484 A30 1.91548 0.00000 -0.00003 0.00011 0.00008 1.91556 A31 1.90366 0.00000 0.00001 -0.00005 -0.00004 1.90361 A32 1.88925 0.00000 0.00000 -0.00003 -0.00003 1.88921 A33 1.92007 0.00001 0.00000 0.00012 0.00012 1.92019 A34 1.92799 -0.00001 0.00001 -0.00008 -0.00007 1.92793 A35 1.92810 -0.00001 0.00000 -0.00005 -0.00005 1.92805 A36 1.89997 0.00000 0.00000 -0.00001 -0.00001 1.89996 A37 1.89502 0.00000 0.00000 0.00003 0.00003 1.89505 A38 1.89197 0.00000 -0.00001 -0.00001 -0.00002 1.89195 A39 1.98440 0.00000 0.00000 0.00001 0.00001 1.98441 A40 2.14180 -0.00002 -0.00005 0.00003 -0.00002 2.14178 A41 2.15692 0.00002 0.00005 -0.00004 0.00001 2.15693 A42 1.92611 0.00001 0.00001 0.00002 0.00003 1.92614 A43 2.11201 0.00000 0.00001 -0.00003 -0.00002 2.11199 A44 2.24479 -0.00001 -0.00002 0.00001 -0.00001 2.24478 A45 1.99306 -0.00001 -0.00001 -0.00001 -0.00002 1.99304 A46 2.08163 0.00001 0.00001 0.00001 0.00002 2.08165 A47 2.20842 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11426 0.00000 0.00000 0.00001 0.00001 2.11427 A49 2.09036 0.00000 0.00001 -0.00001 0.00000 2.09035 A50 2.07857 0.00000 0.00000 0.00000 0.00000 2.07856 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A52 2.09869 0.00000 -0.00001 0.00003 0.00001 2.09871 A53 2.07750 0.00000 0.00001 -0.00002 -0.00002 2.07748 A54 2.08923 0.00000 0.00000 -0.00002 -0.00002 2.08921 A55 2.10114 0.00000 0.00001 -0.00002 -0.00001 2.10113 A56 2.09276 0.00000 -0.00001 0.00004 0.00003 2.09280 A57 2.09241 -0.00001 0.00000 -0.00003 -0.00002 2.09239 A58 2.09504 0.00000 0.00001 -0.00002 -0.00002 2.09503 A59 2.09573 0.00000 -0.00001 0.00005 0.00004 2.09577 A60 2.09013 0.00000 0.00001 -0.00004 -0.00003 2.09009 A61 2.09270 0.00000 -0.00001 0.00005 0.00004 2.09274 A62 2.10035 0.00000 0.00000 -0.00001 -0.00001 2.10035 A63 2.10584 0.00000 0.00000 0.00002 0.00002 2.10585 A64 2.08351 0.00000 0.00000 0.00000 0.00000 2.08350 A65 2.09383 0.00000 0.00000 -0.00002 -0.00001 2.09382 A66 2.09786 0.00001 -0.00001 0.00003 0.00002 2.09788 A67 2.14018 -0.00001 0.00000 -0.00001 -0.00001 2.14017 A68 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04460 A69 2.09343 0.00000 0.00000 0.00001 0.00000 2.09343 A70 2.08728 0.00000 0.00001 0.00002 0.00002 2.08730 A71 2.10244 0.00000 0.00000 -0.00003 -0.00003 2.10241 A72 2.07115 0.00000 0.00000 -0.00001 -0.00002 2.07113 A73 2.07571 0.00000 -0.00001 0.00002 0.00001 2.07573 A74 2.13632 0.00000 0.00001 -0.00001 0.00000 2.13632 A75 2.06360 0.00000 -0.00001 0.00001 0.00000 2.06360 A76 2.09936 0.00000 0.00001 0.00001 0.00002 2.09938 A77 2.12023 0.00000 0.00000 -0.00002 -0.00002 2.12021 A78 2.08110 0.00000 0.00000 -0.00001 -0.00001 2.08110 A79 2.11992 0.00000 0.00000 -0.00002 -0.00002 2.11990 A80 2.08216 0.00000 0.00000 0.00003 0.00003 2.08219 A81 2.08492 0.00000 0.00000 -0.00002 -0.00002 2.08491 A82 2.05091 0.00000 0.00000 0.00000 0.00001 2.05092 A83 2.14731 0.00000 -0.00001 0.00001 0.00001 2.14731 A84 3.13987 0.00002 0.00016 0.00024 0.00041 3.14028 A85 3.14448 -0.00004 -0.00019 -0.00135 -0.00154 3.14294 D1 -0.00072 0.00000 -0.00006 0.00035 0.00028 -0.00044 D2 3.12914 0.00000 -0.00014 0.00023 0.00009 3.12923 D3 0.00847 0.00000 0.00006 -0.00033 -0.00027 0.00820 D4 -3.11019 0.00000 0.00001 -0.00012 -0.00011 -3.11030 D5 1.21053 0.00000 -0.00024 0.00056 0.00032 1.21085 D6 -0.90691 0.00000 -0.00023 0.00055 0.00032 -0.90659 D7 -3.00541 0.00000 -0.00023 0.00051 0.00027 -3.00513 D8 0.00670 0.00000 0.00002 -0.00017 -0.00014 0.00655 D9 3.08223 0.00000 -0.00012 0.00004 -0.00008 3.08215 D10 -0.00846 0.00000 -0.00002 0.00016 0.00014 -0.00833 D11 3.13684 0.00000 0.00001 0.00015 0.00015 3.13699 D12 -3.07638 0.00001 0.00014 -0.00007 0.00007 -3.07631 D13 0.06892 0.00000 0.00017 -0.00009 0.00009 0.06900 D14 -1.60683 0.00000 -0.00008 0.00011 0.00003 -1.60680 D15 2.53431 0.00000 -0.00009 0.00013 0.00004 2.53435 D16 0.48849 0.00000 -0.00009 0.00015 0.00006 0.48855 D17 1.45402 0.00000 -0.00026 0.00037 0.00011 1.45413 D18 -0.68803 0.00000 -0.00026 0.00038 0.00012 -0.68791 D19 -2.73385 0.00000 -0.00027 0.00041 0.00014 -2.73371 D20 -0.00303 0.00000 -0.00002 0.00013 0.00011 -0.00292 D21 3.13176 0.00000 -0.00001 0.00007 0.00006 3.13182 D22 -0.00180 0.00000 0.00001 -0.00004 -0.00003 -0.00184 D23 -3.13648 0.00000 0.00000 0.00002 0.00002 -3.13646 D24 0.00607 0.00000 0.00001 -0.00007 -0.00006 0.00600 D25 -3.13941 0.00000 -0.00002 -0.00006 -0.00008 -3.13949 D26 -0.00725 0.00000 0.00004 -0.00026 -0.00021 -0.00747 D27 -3.13700 0.00000 0.00012 -0.00014 -0.00002 -3.13702 D28 0.01419 0.00000 0.00001 -0.00001 0.00000 0.01419 D29 -3.13903 0.00000 -0.00001 0.00012 0.00011 -3.13892 D30 0.92567 0.00000 -0.00018 0.00050 0.00033 0.92600 D31 3.05067 0.00000 -0.00019 0.00051 0.00033 3.05100 D32 -1.11668 0.00000 -0.00018 0.00050 0.00032 -1.11636 D33 3.05492 0.00000 -0.00017 0.00044 0.00027 3.05519 D34 -1.10327 0.00000 -0.00019 0.00045 0.00027 -1.10300 D35 1.01257 0.00000 -0.00018 0.00044 0.00026 1.01284 D36 -1.13296 0.00000 -0.00014 0.00044 0.00030 -1.13266 D37 0.99204 0.00000 -0.00015 0.00045 0.00030 0.99233 D38 3.10787 0.00000 -0.00015 0.00044 0.00029 3.10817 D39 -1.02883 0.00000 -0.00009 0.00010 0.00001 -1.02882 D40 1.10292 0.00000 -0.00010 0.00019 0.00009 1.10301 D41 -3.11765 0.00000 -0.00009 0.00013 0.00004 -3.11761 D42 3.13691 0.00000 -0.00008 0.00011 0.00002 3.13693 D43 -1.01452 0.00000 -0.00009 0.00019 0.00011 -1.01442 D44 1.04810 0.00000 -0.00008 0.00014 0.00005 1.04815 D45 1.03323 0.00000 -0.00009 0.00016 0.00006 1.03330 D46 -3.11820 0.00000 -0.00010 0.00025 0.00015 -3.11805 D47 -1.05558 0.00000 -0.00010 0.00019 0.00009 -1.05549 D48 -0.03559 0.00000 -0.00005 -0.00003 -0.00008 -0.03567 D49 -3.14107 0.00000 -0.00001 -0.00006 -0.00007 -3.14114 D50 2.03805 0.00000 -0.00005 -0.00006 -0.00011 2.03795 D51 -1.06742 0.00000 -0.00001 -0.00009 -0.00010 -1.06752 D52 -2.13557 0.00000 -0.00005 -0.00006 -0.00011 -2.13568 D53 1.04214 0.00000 -0.00001 -0.00010 -0.00011 1.04203 D54 1.00175 0.00000 -0.00003 0.00038 0.00035 1.00210 D55 3.09976 0.00001 -0.00002 0.00040 0.00038 3.10014 D56 -1.09019 0.00000 -0.00002 0.00029 0.00027 -1.08991 D57 -1.13684 0.00000 -0.00006 0.00040 0.00034 -1.13649 D58 0.96118 0.00000 -0.00006 0.00042 0.00037 0.96154 D59 3.05442 0.00000 -0.00006 0.00032 0.00026 3.05468 D60 3.07933 0.00000 -0.00004 0.00040 0.00036 3.07970 D61 -1.10584 0.00000 -0.00004 0.00042 0.00039 -1.10545 D62 0.98740 0.00000 -0.00004 0.00032 0.00028 0.98768 D63 2.36350 0.00000 0.00052 -0.00084 -0.00032 2.36318 D64 -0.79098 -0.00001 0.00043 -0.00096 -0.00053 -0.79151 D65 -1.77231 0.00000 0.00054 -0.00081 -0.00027 -1.77258 D66 1.35639 0.00000 0.00045 -0.00093 -0.00048 1.35591 D67 0.30360 0.00000 0.00053 -0.00083 -0.00030 0.30330 D68 -2.85088 0.00000 0.00044 -0.00095 -0.00051 -2.85140 D69 -0.01444 0.00000 -0.00006 0.00027 0.00021 -0.01423 D70 3.13978 0.00000 -0.00003 0.00013 0.00010 3.13987 D71 3.10199 0.00000 0.00001 0.00003 0.00004 3.10203 D72 -0.02698 0.00000 0.00003 -0.00011 -0.00008 -0.02705 D73 2.82918 0.00000 -0.00016 0.00026 0.00010 2.82928 D74 -0.31173 0.00000 -0.00016 0.00030 0.00014 -0.31159 D75 -0.32562 0.00000 -0.00018 0.00041 0.00023 -0.32539 D76 2.81666 0.00000 -0.00018 0.00045 0.00026 2.81692 D77 3.12936 0.00000 0.00000 0.00007 0.00007 3.12943 D78 -0.03289 0.00000 -0.00001 0.00011 0.00010 -0.03279 D79 -0.01292 0.00000 0.00000 0.00003 0.00003 -0.01288 D80 3.10802 0.00000 -0.00001 0.00007 0.00006 3.10809 D81 -3.13296 0.00000 0.00000 -0.00007 -0.00007 -3.13302 D82 0.00344 0.00000 0.00001 -0.00007 -0.00006 0.00338 D83 0.00931 0.00000 0.00000 -0.00003 -0.00003 0.00927 D84 -3.13748 0.00000 0.00000 -0.00003 -0.00003 -3.13750 D85 0.00731 0.00000 -0.00001 -0.00001 -0.00002 0.00729 D86 3.13870 0.00000 -0.00001 0.00002 0.00001 3.13871 D87 -3.11388 0.00000 0.00001 -0.00005 -0.00005 -3.11393 D88 0.01751 0.00000 0.00000 -0.00002 -0.00002 0.01749 D89 3.14012 0.00000 0.00000 0.00003 0.00003 3.14015 D90 0.00203 0.00000 0.00000 0.00000 0.00001 0.00203 D91 0.00868 0.00000 0.00001 0.00000 0.00000 0.00868 D92 -3.12942 0.00000 0.00001 -0.00003 -0.00002 -3.12944 D93 3.13951 0.00000 0.00000 -0.00003 -0.00003 3.13949 D94 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D95 -0.00558 0.00000 0.00000 0.00000 0.00000 -0.00559 D96 3.13825 0.00000 0.00000 0.00002 0.00001 3.13827 D97 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D98 -3.13653 0.00000 0.00000 0.00002 0.00001 -3.13652 D99 3.13918 0.00000 0.00000 0.00000 0.00000 3.13918 D100 0.00281 0.00000 0.00000 0.00000 -0.00001 0.00281 D101 -3.10671 0.00000 0.00003 -0.00004 -0.00001 -3.10671 D102 0.02480 0.00000 0.00002 0.00006 0.00008 0.02487 D103 0.00070 0.00000 -0.00001 -0.00001 -0.00001 0.00069 D104 3.13220 0.00000 -0.00002 0.00009 0.00007 3.13228 D105 -0.02610 0.00000 -0.00004 -0.00001 -0.00005 -0.02615 D106 3.10464 0.00000 -0.00003 0.00006 0.00004 3.10468 D107 -3.13261 0.00000 -0.00001 -0.00004 -0.00004 -3.13266 D108 -0.00187 0.00000 0.00001 0.00003 0.00004 -0.00183 D109 3.14069 0.00000 0.00000 0.00000 0.00000 3.14069 D110 0.00097 0.00000 0.00000 -0.00004 -0.00004 0.00093 D111 0.00928 0.00000 0.00001 -0.00009 -0.00008 0.00920 D112 -3.13045 0.00000 0.00001 -0.00013 -0.00012 -3.13057 D113 -3.14123 0.00000 0.00000 0.00002 0.00002 -3.14121 D114 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00110 D115 -0.00150 0.00000 0.00000 0.00005 0.00006 -0.00145 D116 3.13864 0.00000 0.00000 0.00002 0.00003 3.13866 D117 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00033 D118 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14133 D119 -3.13977 0.00000 0.00000 0.00000 0.00001 -3.13977 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13229 0.00000 0.00001 0.00005 0.00006 3.13236 D122 0.00136 0.00000 -0.00001 -0.00001 -0.00002 0.00133 D123 -0.00872 0.00000 0.00001 0.00005 0.00006 -0.00866 D124 -3.13966 0.00000 -0.00001 -0.00001 -0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.002229 0.000006 NO RMS Displacement 0.000464 0.000004 NO Predicted change in Energy=-5.273019D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988434 7.925445 6.666903 2 9 0 -2.031930 10.799977 2.837379 3 9 0 2.387966 9.510040 -0.021240 4 8 0 1.076080 8.398662 4.442848 5 7 0 1.120296 11.154085 5.092683 6 7 0 2.126182 10.891393 5.956767 7 7 0 2.738813 12.500904 4.489136 8 7 0 -0.505190 7.357647 6.483500 9 7 0 3.779346 4.284501 11.994446 10 6 0 3.068231 11.723541 5.554637 11 6 0 1.507348 12.108549 4.225863 12 6 0 -0.107096 10.392675 5.135338 13 6 0 -0.065873 9.167973 4.180132 14 6 0 -1.360377 8.308949 4.363025 15 6 0 -1.357545 7.090920 3.428219 16 6 0 -1.491102 7.853157 5.792626 17 6 0 -2.205290 7.241068 8.035572 18 6 0 -0.886402 7.012504 7.763481 19 6 0 2.992647 4.749231 11.280826 20 6 0 0.112993 6.437831 8.683237 21 6 0 -0.103967 6.415847 10.065764 22 6 0 0.834607 5.860783 10.920599 23 6 0 2.016363 5.323917 10.398204 24 6 0 2.248777 5.350418 9.019319 25 6 0 1.301327 5.904287 8.172520 26 6 0 0.048868 9.657441 2.739072 27 6 0 1.174838 9.344542 1.980069 28 6 0 1.292527 9.826274 0.686223 29 6 0 0.322635 10.622577 0.099506 30 6 0 -0.806248 10.941735 0.845743 31 6 0 -0.921754 10.458104 2.137422 32 1 0 4.026227 11.776414 6.051536 33 1 0 0.867292 12.479237 3.438034 34 1 0 0.945612 7.984559 5.312686 35 1 0 -2.220301 8.939539 4.125068 36 1 0 -2.753125 7.028477 8.941300 37 1 0 -1.004372 6.852231 10.484546 38 1 0 0.662371 5.848970 11.990745 39 1 0 3.166717 4.936460 8.617902 40 1 0 1.475730 5.922379 7.103209 41 1 0 1.956375 8.733289 2.410773 42 1 0 0.451170 10.982728 -0.913925 43 1 0 -1.596791 11.560834 0.438665 44 1 0 -0.943571 11.045910 4.883025 45 1 0 -0.223238 10.055659 6.166032 46 1 0 -0.469699 6.482159 3.610237 47 1 0 -2.246437 6.478244 3.596459 48 1 0 -1.351961 7.410940 2.383851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882939 0.000000 3 F 8.726275 5.419513 0.000000 4 O 4.657320 4.243062 4.783752 0.000000 5 N 5.457467 3.892085 5.519246 2.831359 0.000000 6 N 5.954866 5.198926 6.141110 3.099737 1.351833 7 N 7.647147 5.327424 5.423269 4.426647 2.190385 8 N 2.553924 5.241639 7.437392 2.783594 4.357697 9 N 9.351044 12.652045 13.176453 9.014467 10.094358 10 C 7.235043 5.852188 6.037611 4.032314 2.081377 11 C 6.608259 4.020788 5.056245 3.741167 1.346175 12 C 4.090846 3.025144 5.796091 2.419821 1.445011 13 C 4.033518 2.886487 4.877485 1.401755 2.486844 14 C 2.847016 2.997299 5.891899 2.439415 3.844599 15 C 3.720928 3.815887 5.637355 2.943161 5.041771 16 C 1.735393 4.208293 7.182859 2.951254 4.266784 17 C 1.718994 6.302150 9.547693 5.001508 5.918769 18 C 2.540568 6.318518 8.806875 4.098704 5.320967 19 C 8.194507 11.539051 12.278747 7.984330 9.100602 20 C 3.987160 7.602833 9.506939 4.770042 6.012469 21 C 4.706515 8.671055 10.841190 6.077932 6.977195 22 C 6.080494 9.897026 11.638464 6.961351 7.878151 23 C 6.763028 10.175559 11.235058 6.767900 7.933622 24 C 6.292297 9.286471 9.952565 5.622376 7.097499 25 C 4.975340 7.971331 9.017757 4.492561 6.089216 26 C 5.258600 2.375873 3.621109 2.354260 2.987873 27 C 6.427526 3.624450 2.346125 2.640023 3.600804 28 C 7.596599 4.077694 1.341825 4.024569 4.605392 29 C 7.833799 3.615439 2.349023 4.937418 5.084347 30 C 6.909837 2.342863 3.606163 4.790567 4.668315 31 C 5.585851 1.356211 4.063606 3.680710 3.658952 32 H 8.025839 6.927157 6.685727 4.764498 3.122679 33 H 6.784486 3.403850 4.805742 4.207652 2.134925 34 H 4.161023 4.787430 5.732211 0.972174 3.181951 35 H 2.842419 2.270431 6.225228 3.355542 4.123116 36 H 2.456176 7.211254 10.626198 6.064346 6.843675 37 H 4.434263 8.667165 11.355326 6.574332 7.217503 38 H 6.781107 10.749691 12.675524 7.977647 8.714196 39 H 7.115217 9.737619 9.806062 5.812804 7.434640 40 H 4.912371 7.368307 8.028777 3.656394 5.615985 41 H 6.574069 4.512180 2.589267 2.239692 3.708358 42 H 8.868303 4.502384 2.591694 5.980210 6.046192 43 H 7.344636 2.553836 4.505059 5.759952 5.404433 44 H 4.135334 2.330167 6.124528 3.358671 2.077308 45 H 3.526328 3.860739 6.737835 2.720888 2.040515 46 H 4.215484 4.656333 5.524667 2.599165 5.152924 47 H 3.474562 4.393131 6.614925 3.929822 5.952905 48 H 4.613815 3.486204 4.917087 3.333234 5.240321 6 7 8 9 10 6 N 0.000000 7 N 2.262694 0.000000 8 N 4.437221 6.399542 0.000000 9 N 9.101514 11.176837 7.627057 0.000000 10 C 1.319710 1.359449 5.717793 9.864895 0.000000 11 C 2.204643 1.319001 5.631900 11.257379 2.085720 12 C 2.431254 3.600195 3.344760 9.973043 3.468388 13 C 3.306314 4.366942 2.962395 9.984864 4.271159 14 C 4.622242 5.864448 2.476436 10.042486 5.717687 15 C 5.742256 6.868306 3.183143 10.375157 6.750580 16 C 4.726792 6.418163 1.301867 8.886816 5.985318 17 C 6.033900 8.042838 2.304963 7.760789 7.352389 18 C 5.233130 7.347520 1.379419 6.863838 6.535440 19 C 8.174504 10.309215 6.484831 1.159363 9.024187 20 C 5.596497 7.825999 2.463139 5.389164 6.816179 21 C 6.472088 8.729725 3.725665 4.831415 7.654065 22 C 7.184346 9.438269 4.870678 3.508461 8.255577 23 C 7.122866 9.324600 5.081260 2.595473 8.094551 24 C 6.332193 8.478924 4.247786 3.511439 7.300153 25 C 5.519164 7.690841 2.868545 4.834398 6.621101 26 C 4.023858 4.287634 4.429083 11.333442 4.616571 27 C 4.371719 4.324818 5.201072 11.518474 4.692772 28 C 5.441332 4.869038 6.552430 12.836333 5.518532 29 C 6.134537 5.351157 7.218064 13.914369 6.205552 30 C 5.892728 5.317215 6.687348 13.770985 6.147885 31 C 4.905614 4.806593 5.354882 12.544905 5.403579 32 H 2.098193 2.150212 6.343960 9.565976 1.080491 33 H 3.232657 2.146596 6.114676 12.200244 3.145666 34 H 3.202853 4.928608 1.966889 8.146558 4.306279 35 H 5.104583 6.116263 3.317558 10.935825 6.145153 36 H 6.901970 8.940392 3.346990 7.715199 8.209829 37 H 6.827590 9.047866 4.063618 5.635334 8.038641 38 H 7.998604 10.238847 5.828298 3.487565 9.040035 39 H 6.604966 8.628477 4.888836 3.493053 7.446997 40 H 5.140867 7.190671 2.523505 5.649203 6.211893 41 H 4.154553 4.373410 4.953665 10.722021 4.479030 42 H 7.072511 6.060630 8.293234 14.918748 7.017129 43 H 6.690151 6.007288 7.443011 14.675965 6.925465 44 H 3.255792 3.978958 4.044377 10.890130 4.123688 45 H 2.502402 4.191056 2.731218 9.126739 3.740241 46 H 5.629045 6.876940 3.003894 9.652929 6.615869 47 H 6.645806 7.869055 3.484293 10.566398 7.719670 48 H 6.080851 6.861078 4.186524 11.334394 6.941938 11 12 13 14 15 11 C 0.000000 12 C 2.525430 0.000000 13 C 3.335282 1.553710 0.000000 14 C 4.762312 2.551293 1.564324 0.000000 15 C 5.832705 3.921666 2.558894 1.535404 0.000000 16 C 5.436341 2.965915 2.521934 1.506186 2.487823 17 C 7.210404 4.769319 4.811910 3.916867 4.687101 18 C 6.649395 4.352012 4.261420 3.669949 4.361493 19 C 10.302338 8.900780 8.905036 8.914953 9.277452 20 C 7.346390 5.317595 5.269119 4.933167 5.495837 21 C 8.313100 6.334372 6.497407 6.138700 6.788533 22 C 9.181865 7.409055 7.561896 7.335752 7.902818 23 C 9.186301 7.609149 7.601111 7.532343 7.942685 24 C 8.318610 6.786738 6.584001 6.592419 6.877159 25 C 7.356046 5.599443 5.334796 5.232526 5.566516 26 C 3.216463 2.511371 1.526237 2.538035 3.006652 27 C 3.576854 3.563378 2.531960 3.630186 3.686315 28 C 4.217105 4.698338 3.806050 4.781113 4.692930 29 C 4.542959 5.059360 4.349520 5.134491 5.135751 30 C 4.259036 4.380742 3.848706 4.428305 4.669249 31 C 3.603621 3.107322 2.563130 3.124830 3.632355 32 H 3.128601 4.454044 5.201096 6.624943 7.603989 33 H 1.080627 2.860772 3.519372 4.817616 5.829577 34 H 4.301630 2.634135 1.925162 2.514890 3.107144 35 H 4.893684 2.756426 2.167204 1.092583 2.155769 36 H 8.135976 5.727534 5.870901 4.953782 5.687319 37 H 8.550364 6.477181 6.781524 6.302522 7.069190 38 H 10.009481 8.260384 8.517734 8.265901 8.884782 39 H 8.572186 7.253716 6.931749 7.069105 7.214115 40 H 6.822669 5.134335 4.631932 4.609536 4.785236 41 H 3.858568 3.799306 2.721960 3.871975 3.835967 42 H 5.366600 6.103556 5.432318 6.186840 6.105066 43 H 4.927325 5.063845 4.697666 5.102082 5.382825 44 H 2.751012 1.090903 2.188849 2.816928 4.234358 45 H 3.312633 1.090595 2.180951 2.755887 4.191891 46 H 5.995329 4.213022 2.775149 2.167293 1.091784 47 H 6.796130 4.718867 3.511435 2.173524 1.092614 48 H 5.799670 4.243950 2.822731 2.173389 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432185 0.000000 18 C 2.226349 1.365921 0.000000 19 C 7.736840 6.615094 5.704484 0.000000 20 C 3.596095 2.537537 1.474784 4.229804 0.000000 21 C 4.716959 3.036153 2.503739 3.720619 1.399620 22 C 5.972821 4.412431 3.775676 2.454067 2.420641 23 C 6.317493 5.203831 4.268388 1.436111 2.793696 24 C 5.537323 4.937715 3.764174 2.455439 2.420123 25 C 4.154473 3.755277 2.486285 3.722402 1.399156 26 C 3.866671 6.242836 5.754573 10.281922 6.760407 27 C 4.885392 7.246998 6.567722 10.532112 7.383017 28 C 6.141428 8.539962 7.921655 11.870652 8.764991 29 C 6.585662 8.989224 8.557506 12.909185 9.551779 30 C 5.871966 8.206454 7.956154 12.714938 9.086058 31 C 4.524425 6.839953 6.597420 11.468025 7.751193 32 H 6.774946 7.958490 7.054042 8.820150 7.123181 33 H 5.701469 7.616859 7.188192 11.215147 8.036150 34 H 2.487002 4.230256 3.210539 7.090585 3.800820 35 H 2.119601 4.263458 4.327910 9.794814 5.699097 36 H 3.490981 1.079658 2.207299 6.609255 2.937702 37 H 4.822123 2.755154 2.728332 4.586156 2.159848 38 H 6.860823 5.079844 4.649975 2.672751 3.404142 39 H 6.179367 5.874418 4.633332 2.675167 3.403471 40 H 3.774602 4.019720 2.684026 4.596716 2.149240 41 H 4.908834 7.154337 6.300314 9.778773 6.928995 42 H 7.651435 10.057350 9.635826 13.929376 10.624310 43 H 6.513289 8.760345 8.651294 13.601960 9.856038 44 H 3.364646 5.099737 4.956679 9.801726 6.065668 45 H 2.568643 3.917350 3.500346 8.041220 4.420187 46 H 2.772313 4.813710 4.207653 8.592369 5.106546 47 H 2.698901 4.504366 4.415790 9.459756 5.607482 48 H 3.440154 5.718301 5.414417 10.252632 6.540282 21 22 23 24 25 21 C 0.000000 22 C 1.385555 0.000000 23 C 2.408035 1.399167 0.000000 24 C 2.786681 2.423884 1.398585 0.000000 25 C 2.412657 2.787769 2.408687 1.386182 0.000000 26 C 8.013220 9.053695 9.017360 7.926636 6.721397 27 C 8.694312 9.601324 9.366888 8.164400 7.085041 28 C 10.077549 10.985320 10.729293 9.507271 8.451432 29 C 10.826119 11.833548 11.705029 10.538916 9.401790 30 C 10.294932 11.402246 11.435756 10.363559 9.137801 31 C 8.936846 10.067987 10.160361 9.137901 7.880466 32 H 7.868176 8.299933 8.035409 7.297978 6.812160 33 H 9.035200 9.989684 10.048032 9.158565 8.113798 34 H 5.114119 5.997619 5.838495 4.730335 3.554253 35 H 6.792625 8.061666 8.388939 7.537118 6.164130 36 H 2.942410 4.260630 5.270306 5.276457 4.277080 37 H 1.084683 2.134234 3.386449 3.871086 3.400045 38 H 2.148064 1.083982 2.155264 3.405086 3.871714 39 H 3.870693 3.405220 2.154742 1.084025 2.148193 40 H 3.393477 3.871344 3.392261 2.143880 1.083592 41 H 8.259202 9.051342 8.684841 7.429818 6.452136 42 H 11.904542 12.901058 12.745047 11.559569 10.443984 43 H 11.017279 12.176749 12.294163 11.268775 10.010401 44 H 7.000229 8.154739 8.480544 7.729079 6.503587 45 H 5.335763 6.428214 6.731752 6.032529 4.856355 46 H 6.466218 7.451759 7.321101 6.158662 4.927971 47 H 6.815128 7.969763 8.109727 7.133467 5.818625 48 H 7.845985 8.947633 8.940421 7.825632 6.543595 26 27 28 29 30 26 C 0.000000 27 C 1.393485 0.000000 28 C 2.406114 1.385624 0.000000 29 C 2.823782 2.428197 1.385289 0.000000 30 C 2.442402 2.786112 2.382133 1.390363 0.000000 31 C 1.394686 2.379176 2.721806 2.393461 1.384079 32 H 5.593017 5.533648 6.329513 7.104547 7.151907 33 H 3.020083 3.470816 3.845972 3.858706 3.447408 34 H 3.197839 3.606721 4.991636 5.875754 5.636265 35 H 2.754178 4.036337 4.995189 5.050177 4.094179 36 H 7.295906 8.321766 9.609436 10.027720 9.200106 37 H 8.304871 9.126155 10.494180 11.127691 10.472336 38 H 10.023687 10.615804 12.000345 12.818125 12.341158 39 H 8.159001 8.213379 9.504441 10.629384 10.595010 40 H 5.918810 6.168330 7.513432 8.513128 8.340098 41 H 2.144859 1.081636 2.146948 3.403009 3.867639 42 H 3.906740 3.403314 2.146099 1.083176 2.163148 43 H 3.409247 3.869083 3.379074 2.163227 1.083492 44 H 2.740313 3.976112 4.909256 4.966341 4.040960 45 H 3.460733 4.470189 5.690208 6.117361 5.424989 46 H 3.333206 3.681737 4.778955 5.485991 5.257710 47 H 4.013831 4.746947 5.674773 6.000359 5.437218 48 H 2.671193 3.207269 3.963470 4.282186 3.889741 31 32 33 34 35 31 C 0.000000 32 H 6.445210 0.000000 33 H 2.996207 4.159714 0.000000 34 H 4.437092 4.941077 4.870584 0.000000 35 H 2.818333 7.125885 4.747074 3.513606 0.000000 36 H 7.836391 8.766598 8.550096 5.268926 5.208853 37 H 9.093054 8.319019 9.209759 5.642051 6.802816 38 H 10.992795 9.040151 10.823646 7.016939 8.929183 39 H 9.444616 7.355947 9.434611 5.014845 8.076520 40 H 7.140012 6.471535 7.536318 2.782011 5.624342 41 H 3.366501 5.176876 4.034042 3.162805 4.519509 42 H 3.386866 7.869473 4.620849 6.928504 6.058285 43 H 2.134822 7.947900 3.988908 6.558173 4.566127 44 H 2.807904 5.157319 2.724271 3.622912 2.577079 45 H 4.108477 4.586072 3.808538 2.526631 3.065863 46 H 4.263998 7.362229 6.146719 2.675564 3.060781 47 H 4.441043 8.569966 6.762569 3.924742 2.517556 48 H 3.087234 7.837995 5.632408 3.766425 2.474361 36 37 38 39 40 36 H 0.000000 37 H 2.338976 0.000000 38 H 4.728210 2.460325 0.000000 39 H 6.286943 4.955050 4.298895 0.000000 40 H 4.741861 4.295226 4.955296 2.475029 0.000000 41 H 8.230039 8.802852 10.088092 7.376265 5.491009 42 H 11.091846 12.210845 13.889945 11.609792 9.535789 43 H 9.704337 11.110429 13.083568 11.553063 9.254658 44 H 5.990313 6.997691 8.950248 8.256462 6.085459 45 H 4.823512 5.433386 7.239325 6.611329 4.566048 46 H 5.825180 6.904994 8.480296 6.378825 4.037189 47 H 5.396926 7.009160 8.906244 7.542826 5.144007 48 H 6.716373 8.127375 9.939301 8.087329 5.699473 41 42 43 44 45 41 H 0.000000 42 H 4.287101 0.000000 43 H 4.950677 2.521477 0.000000 44 H 4.457570 5.962711 4.521524 0.000000 45 H 4.538870 7.172173 6.079056 1.773579 0.000000 46 H 3.520246 6.447570 6.092795 4.761552 4.400311 47 H 4.914744 6.921779 6.018839 4.921005 4.847055 48 H 3.562923 5.185005 4.589696 4.430086 4.751152 46 47 48 46 H 0.000000 47 H 1.776796 0.000000 48 H 1.773428 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329242 0.0729392 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5831787731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5407288442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000093 0.000116 -0.000077 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 2349 2295. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534198 A.U. after 7 cycles NFock= 7 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 0.000002761 0.000017188 0.000007653 2 9 0.000005345 0.000003866 -0.000001537 3 9 0.000003371 0.000000810 -0.000003136 4 8 -0.000002232 -0.000006959 -0.000006217 5 7 -0.000032529 0.000020255 -0.000001830 6 7 0.000016824 0.000006456 -0.000013637 7 7 0.000003922 -0.000005461 0.000006765 8 7 -0.000010671 0.000009610 0.000002668 9 7 -0.000022393 -0.000026179 -0.000002627 10 6 0.000016920 -0.000000336 0.000018574 11 6 -0.000000445 -0.000018256 0.000002298 12 6 -0.000001763 -0.000017658 -0.000006055 13 6 -0.000008751 0.000020785 -0.000009223 14 6 -0.000000111 -0.000010216 -0.000000300 15 6 0.000008774 0.000007581 0.000006564 16 6 0.000018058 -0.000021007 -0.000008651 17 6 -0.000005174 -0.000013200 -0.000009997 18 6 0.000003950 0.000005195 0.000007516 19 6 0.000046228 0.000044463 0.000002826 20 6 0.000004845 -0.000001285 0.000003429 21 6 0.000002232 0.000001187 -0.000015388 22 6 0.000011017 -0.000009465 -0.000007804 23 6 -0.000026561 -0.000019663 0.000002142 24 6 -0.000002451 -0.000004762 0.000007245 25 6 -0.000011827 0.000007609 0.000004328 26 6 -0.000005134 -0.000007993 0.000002888 27 6 0.000003824 0.000001062 -0.000004546 28 6 -0.000008701 0.000000711 0.000011095 29 6 0.000005462 0.000001358 -0.000002447 30 6 0.000002106 0.000000377 -0.000000362 31 6 -0.000008417 -0.000001964 0.000010003 32 1 0.000003880 0.000002263 0.000000234 33 1 -0.000001849 0.000002396 0.000000443 34 1 -0.000000804 0.000002976 0.000002934 35 1 0.000001273 0.000003666 -0.000001511 36 1 0.000001115 -0.000002510 -0.000000010 37 1 -0.000001684 0.000000290 -0.000001047 38 1 0.000001891 -0.000002930 -0.000001683 39 1 -0.000002401 -0.000001259 0.000001838 40 1 -0.000002140 0.000001277 -0.000002336 41 1 -0.000000268 0.000001039 -0.000000387 42 1 -0.000000497 0.000001282 0.000001447 43 1 0.000000089 0.000001302 0.000000207 44 1 -0.000005206 0.000004714 -0.000003525 45 1 0.000006519 0.000001096 0.000002695 46 1 -0.000003280 0.000001001 -0.000002127 47 1 -0.000005332 -0.000002729 0.000000061 48 1 0.000000215 0.000002013 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046228 RMS 0.000009983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055909 RMS 0.000005776 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= 4.24D-09 DEPred=-5.27D-08 R=-8.04D-02 Trust test=-8.04D-02 RLast= 2.56D-03 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00182 0.00296 0.00319 0.00750 0.00916 Eigenvalues --- 0.01093 0.01111 0.01314 0.01616 0.01645 Eigenvalues --- 0.01796 0.01843 0.01971 0.02098 0.02104 Eigenvalues --- 0.02156 0.02162 0.02190 0.02191 0.02198 Eigenvalues --- 0.02206 0.02215 0.02220 0.02222 0.02242 Eigenvalues --- 0.02246 0.02252 0.02261 0.02274 0.02278 Eigenvalues --- 0.02371 0.02456 0.02500 0.02532 0.02963 Eigenvalues --- 0.03542 0.04422 0.04819 0.05059 0.05403 Eigenvalues --- 0.05523 0.05581 0.05626 0.05876 0.06160 Eigenvalues --- 0.06813 0.07992 0.08097 0.09486 0.12752 Eigenvalues --- 0.15206 0.15713 0.15950 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16028 0.16127 0.16326 0.16960 Eigenvalues --- 0.18545 0.18823 0.20394 0.22016 0.22360 Eigenvalues --- 0.22566 0.22872 0.23331 0.23524 0.23711 Eigenvalues --- 0.24345 0.24509 0.24759 0.24945 0.24983 Eigenvalues --- 0.24995 0.25022 0.25391 0.25685 0.25908 Eigenvalues --- 0.26337 0.27952 0.28908 0.29224 0.30562 Eigenvalues --- 0.30992 0.32879 0.34161 0.34487 0.34584 Eigenvalues --- 0.34595 0.34673 0.34784 0.34957 0.35264 Eigenvalues --- 0.35390 0.35503 0.35526 0.35564 0.35567 Eigenvalues --- 0.35610 0.35785 0.35897 0.36050 0.36477 Eigenvalues --- 0.36928 0.39645 0.40210 0.41988 0.42586 Eigenvalues --- 0.43190 0.43413 0.44715 0.45860 0.46656 Eigenvalues --- 0.46805 0.46937 0.47060 0.47300 0.47585 Eigenvalues --- 0.47828 0.48215 0.49301 0.50238 0.52391 Eigenvalues --- 0.52756 0.53547 0.53954 0.56247 0.59979 Eigenvalues --- 0.64066 0.67007 1.28158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.31289441D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.46135 0.46318 0.03859 0.01350 0.02338 Iteration 1 RMS(Cart)= 0.00042779 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27942 0.00000 0.00001 0.00001 0.00002 3.27944 R2 3.24843 0.00000 0.00001 -0.00001 0.00000 3.24842 R3 2.56287 0.00000 0.00001 -0.00002 -0.00001 2.56286 R4 2.53568 0.00000 -0.00003 0.00003 0.00001 2.53569 R5 2.64893 0.00000 -0.00003 0.00004 0.00001 2.64894 R6 1.83714 0.00000 -0.00002 0.00002 0.00000 1.83715 R7 2.55459 0.00002 0.00000 0.00002 0.00003 2.55462 R8 2.54390 -0.00001 0.00001 -0.00003 -0.00002 2.54389 R9 2.73067 0.00001 -0.00003 0.00005 0.00001 2.73069 R10 2.49389 0.00000 0.00000 -0.00001 -0.00001 2.49389 R11 2.56899 0.00000 -0.00002 0.00002 0.00000 2.56899 R12 2.49255 0.00002 -0.00002 0.00004 0.00002 2.49257 R13 2.46017 -0.00001 -0.00002 0.00001 -0.00001 2.46016 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 -0.00001 -0.00001 0.00001 0.00000 2.19088 R16 2.04183 0.00000 0.00000 0.00000 0.00001 2.04184 R17 2.04209 0.00000 0.00001 -0.00001 0.00000 2.04209 R18 2.93609 0.00000 0.00000 -0.00001 -0.00001 2.93608 R19 2.06151 0.00001 0.00002 -0.00001 0.00001 2.06152 R20 2.06093 0.00000 0.00001 -0.00001 0.00000 2.06093 R21 2.95614 -0.00001 -0.00006 0.00005 -0.00001 2.95613 R22 2.88417 -0.00001 0.00001 -0.00004 -0.00003 2.88414 R23 2.90149 -0.00001 0.00001 -0.00003 -0.00002 2.90148 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06468 0.00000 0.00002 -0.00001 0.00000 2.06469 R26 2.06317 0.00000 0.00000 -0.00001 -0.00001 2.06317 R27 2.06474 0.00001 0.00000 0.00001 0.00001 2.06475 R28 2.06417 0.00000 0.00000 -0.00001 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 -0.00002 0.00001 0.00000 2.78694 R32 2.71386 0.00001 0.00002 0.00000 0.00001 2.71387 R33 2.64490 -0.00001 -0.00001 0.00000 -0.00002 2.64488 R34 2.64402 -0.00001 -0.00002 0.00000 -0.00002 2.64400 R35 2.61832 0.00001 -0.00001 0.00002 0.00001 2.61833 R36 2.04975 0.00000 0.00001 -0.00001 0.00000 2.04976 R37 2.64404 -0.00001 -0.00001 -0.00001 -0.00002 2.64402 R38 2.04843 0.00000 0.00001 -0.00001 0.00000 2.04843 R39 2.64294 -0.00001 -0.00001 0.00000 -0.00001 2.64293 R40 2.61950 0.00001 -0.00001 0.00002 0.00001 2.61951 R41 2.04851 0.00000 0.00000 -0.00001 -0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00001 0.00000 2.63331 R44 2.63558 0.00000 0.00001 -0.00001 0.00000 2.63557 R45 2.61845 -0.00001 0.00001 -0.00002 -0.00001 2.61844 R46 2.04400 0.00000 -0.00001 0.00001 0.00000 2.04399 R47 2.61782 0.00000 -0.00001 0.00001 0.00000 2.61781 R48 2.62740 0.00000 0.00001 -0.00001 0.00000 2.62740 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61553 0.00000 -0.00001 0.00002 0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 -0.00001 0.00000 1.56224 A2 1.86725 0.00000 -0.00001 -0.00001 -0.00002 1.86724 A3 1.91285 -0.00001 -0.00001 -0.00002 -0.00004 1.91281 A4 2.10687 0.00000 0.00001 -0.00003 -0.00002 2.10685 A5 2.26117 0.00001 0.00000 0.00005 0.00005 2.26122 A6 1.78631 0.00002 0.00001 0.00004 0.00005 1.78637 A7 1.78501 0.00001 0.00002 0.00001 0.00003 1.78504 A8 1.95883 0.00000 0.00001 0.00000 0.00001 1.95884 A9 2.01132 -0.00002 -0.00001 -0.00004 -0.00005 2.01127 A10 2.12190 0.00001 0.00001 0.00003 0.00004 2.12194 A11 2.14994 0.00001 0.00000 0.00000 0.00001 2.14995 A12 1.92924 0.00000 0.00000 0.00001 0.00001 1.92925 A13 2.14404 0.00000 0.00002 -0.00003 -0.00001 2.14403 A14 2.20989 0.00000 -0.00002 0.00002 0.00000 2.20989 A15 1.95483 0.00001 0.00002 -0.00001 0.00001 1.95484 A16 1.90598 0.00000 0.00003 -0.00001 0.00002 1.90600 A17 1.85582 -0.00001 -0.00003 -0.00003 -0.00006 1.85576 A18 1.92853 -0.00001 -0.00003 0.00003 0.00000 1.92853 A19 1.91799 0.00000 -0.00001 0.00002 0.00001 1.91801 A20 1.89861 0.00000 0.00001 0.00000 0.00002 1.89862 A21 1.91664 0.00000 0.00002 0.00000 0.00001 1.91666 A22 1.92928 -0.00001 0.00000 -0.00004 -0.00004 1.92924 A23 1.86682 0.00000 -0.00002 0.00002 0.00000 1.86682 A24 1.91667 0.00000 -0.00001 0.00001 0.00000 1.91667 A25 1.90676 0.00000 0.00003 -0.00001 0.00001 1.90678 A26 1.92699 0.00000 -0.00001 0.00002 0.00001 1.92701 A27 1.94219 0.00000 -0.00001 0.00001 0.00000 1.94220 A28 1.92727 0.00000 0.00005 -0.00003 0.00001 1.92728 A29 1.88484 0.00000 -0.00002 0.00000 -0.00002 1.88482 A30 1.91556 0.00000 -0.00006 0.00005 0.00000 1.91556 A31 1.90361 0.00000 0.00003 -0.00003 0.00000 1.90362 A32 1.88921 0.00000 0.00002 -0.00002 0.00000 1.88922 A33 1.92019 0.00000 -0.00007 0.00009 0.00002 1.92021 A34 1.92793 0.00000 0.00004 -0.00004 0.00000 1.92793 A35 1.92805 0.00000 0.00003 -0.00005 -0.00002 1.92803 A36 1.89996 0.00000 0.00001 0.00000 0.00000 1.89996 A37 1.89505 0.00000 -0.00002 0.00002 0.00000 1.89505 A38 1.89195 0.00000 0.00001 -0.00002 -0.00001 1.89195 A39 1.98441 0.00000 -0.00001 0.00000 -0.00001 1.98440 A40 2.14178 -0.00001 -0.00001 -0.00005 -0.00006 2.14172 A41 2.15693 0.00001 0.00002 0.00005 0.00007 2.15700 A42 1.92614 0.00000 -0.00001 0.00002 0.00001 1.92615 A43 2.11199 0.00000 0.00002 0.00000 0.00001 2.11200 A44 2.24478 0.00000 0.00000 -0.00001 -0.00002 2.24476 A45 1.99304 0.00000 0.00001 -0.00001 -0.00001 1.99304 A46 2.08165 0.00000 -0.00001 0.00001 0.00000 2.08165 A47 2.20843 0.00000 0.00000 0.00000 0.00000 2.20843 A48 2.11427 0.00000 0.00000 0.00001 0.00001 2.11428 A49 2.09035 0.00000 0.00000 -0.00001 0.00000 2.09035 A50 2.07856 0.00000 0.00000 -0.00001 -0.00001 2.07856 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A52 2.09871 0.00000 -0.00001 0.00000 -0.00001 2.09870 A53 2.07748 0.00000 0.00001 0.00000 0.00001 2.07749 A54 2.08921 0.00000 0.00001 -0.00001 0.00001 2.08922 A55 2.10113 0.00000 0.00001 -0.00001 0.00001 2.10113 A56 2.09280 0.00000 -0.00003 0.00002 -0.00001 2.09279 A57 2.09239 0.00001 0.00002 -0.00001 0.00001 2.09239 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-3.11811 D47 -1.05549 0.00000 -0.00006 0.00001 -0.00005 -1.05554 D48 -0.03567 0.00000 0.00003 -0.00003 0.00000 -0.03567 D49 -3.14114 0.00000 0.00005 0.00003 0.00008 -3.14106 D50 2.03795 0.00000 0.00005 -0.00003 0.00002 2.03797 D51 -1.06752 0.00000 0.00007 0.00003 0.00010 -1.06742 D52 -2.13568 0.00000 0.00005 -0.00001 0.00004 -2.13564 D53 1.04203 0.00000 0.00007 0.00005 0.00012 1.04215 D54 1.00210 0.00000 -0.00021 0.00028 0.00006 1.00216 D55 3.10014 0.00000 -0.00022 0.00030 0.00008 3.10022 D56 -1.08991 0.00000 -0.00016 0.00022 0.00006 -1.08985 D57 -1.13649 0.00000 -0.00022 0.00027 0.00005 -1.13645 D58 0.96154 0.00000 -0.00024 0.00030 0.00006 0.96160 D59 3.05468 0.00000 -0.00017 0.00022 0.00004 3.05472 D60 3.07970 0.00000 -0.00023 0.00027 0.00004 3.07974 D61 -1.10545 0.00000 -0.00024 0.00030 0.00006 -1.10539 D62 0.98768 0.00000 -0.00018 0.00022 0.00004 0.98772 D63 2.36318 0.00000 0.00033 -0.00009 0.00024 2.36342 D64 -0.79151 0.00000 0.00040 -0.00011 0.00028 -0.79123 D65 -1.77258 0.00000 0.00031 -0.00006 0.00025 -1.77233 D66 1.35591 0.00000 0.00038 -0.00008 0.00029 1.35620 D67 0.30330 0.00000 0.00032 -0.00007 0.00025 0.30355 D68 -2.85140 0.00000 0.00039 -0.00009 0.00030 -2.85110 D69 -0.01423 -0.00001 -0.00011 -0.00007 -0.00018 -0.01441 D70 3.13987 -0.00001 -0.00004 -0.00007 -0.00011 3.13977 D71 3.10203 0.00000 -0.00002 -0.00001 -0.00003 3.10200 D72 -0.02705 0.00000 0.00005 -0.00001 0.00004 -0.02701 D73 2.82928 0.00000 -0.00012 0.00007 -0.00005 2.82923 D74 -0.31159 0.00000 -0.00014 0.00009 -0.00005 -0.31164 D75 -0.32539 0.00000 -0.00018 0.00006 -0.00012 -0.32551 D76 2.81692 0.00000 -0.00021 0.00008 -0.00012 2.81680 D77 3.12943 0.00000 -0.00004 0.00004 0.00000 3.12943 D78 -0.03279 0.00000 -0.00006 0.00006 0.00000 -0.03280 D79 -0.01288 0.00000 -0.00002 0.00003 0.00001 -0.01288 D80 3.10809 0.00000 -0.00004 0.00004 0.00000 3.10809 D81 -3.13302 0.00000 0.00004 -0.00004 0.00000 -3.13302 D82 0.00338 0.00000 0.00004 -0.00003 0.00001 0.00339 D83 0.00927 0.00000 0.00002 -0.00002 0.00000 0.00927 D84 -3.13750 0.00000 0.00002 -0.00002 0.00000 -3.13750 D85 0.00729 0.00000 0.00001 -0.00001 0.00000 0.00729 D86 3.13871 0.00000 -0.00001 -0.00001 -0.00002 3.13869 D87 -3.11393 0.00000 0.00003 -0.00002 0.00001 -3.11392 D88 0.01749 0.00000 0.00002 -0.00002 -0.00001 0.01748 D89 3.14015 0.00000 -0.00001 -0.00004 -0.00005 3.14010 D90 0.00203 0.00000 0.00000 -0.00002 -0.00002 0.00201 D91 0.00868 0.00000 0.00000 -0.00003 -0.00003 0.00865 D92 -3.12944 0.00000 0.00002 -0.00002 0.00000 -3.12944 D93 3.13949 0.00000 0.00001 0.00004 0.00005 3.13954 D94 0.00015 0.00000 0.00000 0.00003 0.00003 0.00019 D95 -0.00559 0.00000 0.00000 0.00002 0.00003 -0.00556 D96 3.13827 0.00000 -0.00001 0.00001 0.00000 3.13827 D97 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D98 -3.13652 0.00000 -0.00001 -0.00001 -0.00002 -3.13653 D99 3.13918 0.00000 0.00000 0.00001 0.00001 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10671 0.00000 0.00002 0.00004 0.00006 -3.10665 D102 0.02487 0.00000 -0.00004 0.00009 0.00005 0.02492 D103 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D104 3.13228 0.00000 -0.00005 0.00003 -0.00002 3.13225 D105 -0.02615 0.00000 0.00001 -0.00004 -0.00003 -0.02618 D106 3.10468 0.00000 -0.00003 -0.00002 -0.00006 3.10462 D107 -3.13266 0.00000 0.00003 0.00002 0.00004 -3.13261 D108 -0.00183 0.00000 -0.00002 0.00003 0.00002 -0.00182 D109 3.14069 0.00000 0.00000 -0.00001 -0.00001 3.14069 D110 0.00093 0.00000 0.00002 -0.00002 0.00000 0.00093 D111 0.00920 0.00000 0.00006 -0.00005 0.00000 0.00920 D112 -3.13057 0.00000 0.00008 -0.00007 0.00001 -3.13056 D113 -3.14121 0.00000 -0.00001 0.00002 0.00001 -3.14119 D114 -0.00110 0.00000 0.00001 -0.00001 0.00000 -0.00109 D115 -0.00145 0.00000 -0.00003 0.00004 0.00001 -0.00144 D116 3.13866 0.00000 -0.00002 0.00001 -0.00001 3.13866 D117 0.00033 0.00000 0.00002 -0.00002 0.00000 0.00032 D118 3.14133 0.00000 0.00002 -0.00003 -0.00002 3.14131 D119 -3.13977 0.00000 0.00000 0.00001 0.00001 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13236 0.00000 -0.00003 -0.00001 -0.00004 3.13232 D122 0.00133 0.00000 0.00001 -0.00002 -0.00001 0.00132 D123 -0.00866 0.00000 -0.00003 0.00001 -0.00002 -0.00868 D124 -3.13968 0.00000 0.00001 0.00000 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.001932 0.000006 NO RMS Displacement 0.000428 0.000004 NO Predicted change in Energy=-4.234686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988529 7.925048 6.666729 2 9 0 -2.032013 10.800175 2.837410 3 9 0 2.387683 9.510066 -0.021445 4 8 0 1.075943 8.398642 4.442648 5 7 0 1.120381 11.153833 5.092879 6 7 0 2.125983 10.890926 5.957251 7 7 0 2.739518 12.500056 4.489635 8 7 0 -0.505143 7.357825 6.483489 9 7 0 3.779246 4.284727 11.994682 10 6 0 3.068412 11.722741 5.555334 11 6 0 1.507998 12.108046 4.226048 12 6 0 -0.107182 10.392668 5.135226 13 6 0 -0.066008 9.167988 4.179995 14 6 0 -1.360484 8.308950 4.362950 15 6 0 -1.357724 7.090969 3.428094 16 6 0 -1.491117 7.853088 5.792539 17 6 0 -2.205385 7.240566 8.035342 18 6 0 -0.886389 7.012458 7.763400 19 6 0 2.992965 4.749977 11.280940 20 6 0 0.113066 6.437973 8.683205 21 6 0 -0.103996 6.415849 10.065705 22 6 0 0.834651 5.860961 10.920587 23 6 0 2.016578 5.324424 10.398267 24 6 0 2.249081 5.351053 9.019405 25 6 0 1.301563 5.904748 8.172560 26 6 0 0.048677 9.657460 2.738946 27 6 0 1.174604 9.344529 1.979889 28 6 0 1.292280 9.826322 0.686071 29 6 0 0.322423 10.622719 0.099427 30 6 0 -0.806412 10.941914 0.845721 31 6 0 -0.921910 10.458227 2.137383 32 1 0 4.026286 11.775391 6.052497 33 1 0 0.868276 12.478857 3.438005 34 1 0 0.945597 7.984735 5.312601 35 1 0 -2.220420 8.939560 4.125078 36 1 0 -2.753252 7.027699 8.940985 37 1 0 -1.004543 6.851992 10.484432 38 1 0 0.662342 5.849050 11.990718 39 1 0 3.167154 4.937347 8.618043 40 1 0 1.476039 5.922955 7.103262 41 1 0 1.956123 8.733212 2.410534 42 1 0 0.450948 10.982923 -0.913985 43 1 0 -1.596918 11.561100 0.438703 44 1 0 -0.943485 11.046075 4.882764 45 1 0 -0.223564 10.055655 6.165893 46 1 0 -0.469901 6.482156 3.610043 47 1 0 -2.246644 6.478321 3.596325 48 1 0 -1.352165 7.411052 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883131 0.000000 3 F 8.726260 5.419516 0.000000 4 O 4.657334 4.243058 4.783728 0.000000 5 N 5.457582 3.892275 5.519450 2.831228 0.000000 6 N 5.954664 5.199094 6.141667 3.099691 1.351848 7 N 7.647284 5.327941 5.423437 4.426204 2.190393 8 N 2.553923 5.241660 7.437389 2.783553 4.357270 9 N 9.351032 12.652171 13.176795 9.014730 10.094011 10 C 7.234930 5.852571 6.038195 4.032076 2.081429 11 C 6.608567 4.021259 5.056140 3.740757 1.346167 12 C 4.091065 3.025061 5.796084 2.419832 1.445018 13 C 4.033594 2.886477 4.877470 1.401760 2.486857 14 C 2.846982 2.997403 5.891889 2.439380 3.844587 15 C 3.720748 3.815991 5.637325 2.943138 5.041763 16 C 1.735405 4.208405 7.182832 2.951208 4.266657 17 C 1.718992 6.302331 9.547708 5.001570 5.918823 18 C 2.540571 6.318594 8.806896 4.098737 5.320695 19 C 8.194528 11.539000 12.278792 7.984358 9.099893 20 C 3.987162 7.602861 9.506975 4.770082 6.012026 21 C 4.706511 8.671091 10.841275 6.078033 6.976861 22 C 6.080499 9.897038 11.638555 6.961447 7.877710 23 C 6.763040 10.175535 11.235112 6.767940 7.932989 24 C 6.292304 9.286429 9.952566 5.622344 7.096747 25 C 4.975342 7.971309 9.017744 4.492511 6.088526 26 C 5.258645 2.375871 3.621110 2.354251 2.988090 27 C 6.427525 3.624451 2.346125 2.640004 3.601003 28 C 7.596607 4.077692 1.341829 4.024543 4.605625 29 C 7.833855 3.615440 2.349023 4.937396 5.084622 30 C 6.909938 2.342864 3.606163 4.790551 4.668596 31 C 5.585954 1.356206 4.063614 3.680700 3.659204 32 H 8.025588 6.927541 6.686516 4.764302 3.122737 33 H 6.785041 3.404463 4.805217 4.207207 2.134913 34 H 4.161078 4.787425 5.732216 0.972176 3.181510 35 H 2.842396 2.270567 6.225251 3.355511 4.123178 36 H 2.456183 7.211477 10.626219 6.064426 6.843825 37 H 4.434243 8.667225 11.355440 6.574474 7.217339 38 H 6.781113 10.749709 12.675643 7.977772 8.713823 39 H 7.115224 9.737546 9.806023 5.812714 7.433758 40 H 4.912363 7.368256 8.028693 3.656223 5.615177 41 H 6.574033 4.512182 2.589261 2.239674 3.708482 42 H 8.868361 4.502384 2.591694 5.980188 6.046467 43 H 7.344778 2.553842 4.505055 5.759940 5.404714 44 H 4.135885 2.329986 6.124318 3.358674 2.077331 45 H 3.526379 3.860518 6.737910 2.721026 2.040476 46 H 4.215300 4.656441 5.524648 2.599190 5.152899 47 H 3.474304 4.393227 6.614887 3.929820 5.952894 48 H 4.613655 3.486281 4.917039 3.333184 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262658 0.000000 8 N 4.436502 6.398892 0.000000 9 N 9.100863 11.175795 7.627134 0.000000 10 C 1.319707 1.359450 5.717015 9.863799 0.000000 11 C 2.204620 1.319011 5.631463 11.256756 2.085750 12 C 2.431258 3.600218 3.344616 9.973134 3.468427 13 C 3.306354 4.366867 2.962367 9.985066 4.271172 14 C 4.622105 5.864421 2.476476 10.042636 5.717594 15 C 5.742170 6.868222 3.183322 10.375446 6.750492 16 C 4.726415 6.417954 1.301861 8.886873 5.984964 17 C 6.033601 8.042781 2.304955 7.760745 7.352093 18 C 5.232501 7.347004 1.379420 6.863848 6.534736 19 C 8.173407 10.307754 6.484842 1.159363 9.022622 20 C 5.595663 7.825160 2.463141 5.389176 6.815161 21 C 6.471361 8.729015 3.725655 4.831377 7.653151 22 C 7.183509 9.437333 4.870677 3.508395 8.254459 23 C 7.121835 9.323318 5.081268 2.595479 8.093134 24 C 6.331045 8.477475 4.247794 3.511514 7.298596 25 C 5.518082 7.689586 2.868550 4.834459 6.619718 26 C 4.024192 4.287877 4.429067 11.333669 4.616951 27 C 4.372170 4.324943 5.201054 11.518760 4.693209 28 C 5.441854 4.869337 6.552424 12.836625 5.519128 29 C 6.135052 5.351697 7.218078 13.914628 6.206241 30 C 5.893155 5.317850 6.687368 13.771192 6.148529 31 C 4.905942 4.807100 5.354887 12.545091 5.404078 32 H 2.098215 2.150221 6.343067 9.564551 1.080493 33 H 3.232639 2.146607 6.114428 12.199764 3.145695 34 H 3.202316 4.927834 1.966886 8.146768 4.305573 35 H 5.104498 6.116454 3.317554 10.935910 6.145199 36 H 6.901748 8.940454 3.346979 7.715082 8.209618 37 H 6.827045 9.047442 4.063597 5.635277 8.037983 38 H 7.997843 10.238007 5.828293 3.487436 9.039004 39 H 6.603707 8.626771 4.888844 3.493174 7.445234 40 H 5.139698 7.189275 2.523500 5.649296 6.210415 41 H 4.154970 4.373268 4.953633 10.722345 4.479312 42 H 7.073054 6.061218 8.293255 14.919017 7.017874 43 H 6.690553 6.008025 7.443046 14.676151 6.926135 44 H 3.255799 3.979085 4.044460 10.890334 4.123778 45 H 2.502315 4.191037 2.731015 9.126932 3.740196 46 H 5.628966 6.876712 3.004119 9.653296 6.615706 47 H 6.645669 7.868996 3.484547 10.566721 7.719552 48 H 6.080868 6.861092 4.186664 11.334697 6.941983 11 12 13 14 15 11 C 0.000000 12 C 2.525457 0.000000 13 C 3.335200 1.553706 0.000000 14 C 4.762359 2.551285 1.564317 0.000000 15 C 5.832680 3.921654 2.558885 1.535396 0.000000 16 C 5.436290 2.965940 2.521943 1.506187 2.487814 17 C 7.210568 4.769578 4.812026 3.916857 4.686965 18 C 6.649133 4.352043 4.261470 3.669975 4.361559 19 C 10.301350 8.900600 8.905030 8.915010 9.277711 20 C 7.345870 5.317544 5.269151 4.933205 5.495982 21 C 8.312714 6.334408 6.497484 6.138730 6.788629 22 C 9.181303 7.409037 7.561958 7.335795 7.902966 23 C 9.185449 7.609012 7.601122 7.532397 7.942915 24 C 8.317597 6.786509 6.583959 6.592473 6.877434 25 C 7.355167 5.599231 5.334750 5.232572 5.566766 26 C 3.216592 2.511369 1.526223 2.538031 3.006620 27 C 3.576788 3.563386 2.531946 3.630162 3.686261 28 C 4.217136 4.698320 3.806028 4.781110 4.692907 29 C 4.543214 5.059323 4.349500 5.134523 5.135775 30 C 4.259457 4.380690 3.848687 4.428362 4.669302 31 C 3.604009 3.107271 2.563113 3.124881 3.632395 32 H 3.128634 4.454085 5.201124 6.624809 7.603872 33 H 1.080629 2.860815 3.519274 4.817782 5.829624 34 H 4.300998 2.633998 1.925157 2.514948 3.107325 35 H 4.893935 2.756391 2.167184 1.092584 2.155765 36 H 8.136265 5.727871 5.871043 4.953768 5.687132 37 H 8.550224 6.477318 6.781638 6.302537 7.069212 38 H 10.009010 8.260413 8.517819 8.265942 8.884906 39 H 8.570959 7.253401 6.931661 7.069161 7.214442 40 H 6.821637 5.134013 4.631807 4.609572 4.785533 41 H 3.858291 3.799337 2.721954 3.871926 3.835880 42 H 5.366862 6.103512 5.432298 6.186878 6.105101 43 H 4.927844 5.063780 4.697652 5.102166 5.382913 44 H 2.751150 1.090908 2.188849 2.817081 4.234445 45 H 3.312645 1.090595 2.180956 2.755752 4.191804 46 H 5.995181 4.213057 2.775188 2.167299 1.091781 47 H 6.796153 4.718858 3.511432 2.173522 1.092620 48 H 5.799686 4.243895 2.822681 2.173369 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432186 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736850 6.615118 5.704498 0.000000 20 C 3.596096 2.537537 1.474783 4.229820 0.000000 21 C 4.716960 3.036176 2.503735 3.720631 1.399611 22 C 5.972826 4.412456 3.775680 2.454070 2.420642 23 C 6.317500 5.203843 4.268396 1.436117 2.793705 24 C 5.537321 4.937702 3.764172 2.455443 2.420121 25 C 4.154466 3.755252 2.486276 3.722414 1.399146 26 C 3.866671 6.242914 5.754608 10.281920 6.760433 27 C 4.885362 7.247034 6.567743 10.532137 7.383047 28 C 6.141414 8.539999 7.921680 11.870672 8.765022 29 C 6.585689 8.989300 8.557552 12.909188 9.551815 30 C 5.872024 8.206568 7.956211 12.714919 9.086093 31 C 4.524478 6.840071 6.597473 11.467999 7.751219 32 H 6.774495 7.958017 7.053163 8.818210 7.121934 33 H 5.701605 7.617257 7.188144 11.214345 8.035841 34 H 2.487015 4.230342 3.210593 7.090589 3.800862 35 H 2.119606 4.263446 4.327903 9.794813 5.699089 36 H 3.490984 1.079658 2.207287 6.609267 2.937687 37 H 4.822117 2.755187 2.728320 4.586171 2.159834 38 H 6.860830 5.079879 4.649979 2.672742 3.404141 39 H 6.179362 5.874396 4.633326 2.675159 3.403466 40 H 3.774576 4.019671 2.684002 4.596731 2.149223 41 H 4.908771 7.154341 6.300320 9.778819 6.929024 42 H 7.651467 10.057425 9.635874 13.929382 10.624349 43 H 6.513379 8.760490 8.651369 13.601932 9.856079 44 H 3.364930 5.100298 4.956953 9.801691 6.065827 45 H 2.568537 3.917547 3.500345 8.041144 4.420159 46 H 2.772296 4.813560 4.207738 8.592704 5.106739 47 H 2.698918 4.504175 4.415893 9.460126 5.607692 48 H 3.440140 5.718179 5.414470 10.252879 6.540409 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399157 0.000000 24 C 2.786665 2.423863 1.398581 0.000000 25 C 2.412636 2.787755 2.408692 1.386187 0.000000 26 C 8.013285 9.053751 9.017374 7.926606 6.721364 27 C 8.694389 9.601401 9.366924 8.164382 7.085012 28 C 10.077621 10.985392 10.729327 9.507258 8.451411 29 C 10.826185 11.833606 11.705050 10.538903 9.401779 30 C 10.294987 11.402285 11.435760 10.363536 9.137788 31 C 8.936894 10.068020 10.160356 9.137868 7.880441 32 H 7.867005 8.298514 8.033656 7.296103 6.810524 33 H 9.035031 9.989331 10.047376 9.157742 8.113117 34 H 5.114200 5.997686 5.838515 4.730301 3.554212 35 H 6.792600 8.061649 8.388937 7.537125 6.164135 36 H 2.942433 4.260651 5.270303 5.276422 4.277034 37 H 1.084684 2.134247 3.386452 3.871072 3.400022 38 H 2.148072 1.083980 2.155246 3.405062 3.871697 39 H 3.870674 3.405194 2.154729 1.084022 2.148197 40 H 3.393453 3.871330 3.392268 2.143891 1.083593 41 H 8.259291 9.051438 8.684893 7.429804 6.452100 42 H 11.904609 12.901117 12.745072 11.559562 10.443980 43 H 11.017332 12.176782 12.294161 11.268755 10.010398 44 H 7.000472 8.154906 8.480568 7.729007 6.503556 45 H 5.335824 6.428250 6.731699 6.032395 4.856208 46 H 6.466363 7.451966 7.321401 6.159014 4.928291 47 H 6.815256 7.969964 8.110053 7.133868 5.818993 48 H 7.846071 8.947770 8.940636 7.825888 6.543820 26 27 28 29 30 26 C 0.000000 27 C 1.393488 0.000000 28 C 2.406109 1.385618 0.000000 29 C 2.823778 2.428193 1.385288 0.000000 30 C 2.442397 2.786109 2.382130 1.390363 0.000000 31 C 1.394684 2.379180 2.721810 2.393468 1.384083 32 H 5.593446 5.534196 6.330260 7.105372 7.152634 33 H 3.020051 3.470440 3.845629 3.858666 3.447710 34 H 3.197839 3.606724 4.991634 5.875754 5.636263 35 H 2.754186 4.036338 4.995215 5.050241 4.094267 36 H 7.296008 8.321816 9.609486 10.027816 9.200248 37 H 8.304967 9.126264 10.494280 11.127783 10.472415 38 H 10.023765 10.615908 12.000440 12.818201 12.341210 39 H 8.158930 8.213318 9.504389 10.629335 10.594953 40 H 5.918711 6.168224 7.513347 8.513067 8.340045 41 H 2.144864 1.081636 2.146940 3.403003 3.867636 42 H 3.906736 3.403310 2.146100 1.083176 2.163147 43 H 3.409244 3.869080 3.379069 2.163223 1.083492 44 H 2.740180 3.975958 4.909040 4.966091 4.040712 45 H 3.460728 4.470258 5.690239 6.117325 5.424886 46 H 3.333210 3.681709 4.778948 5.486025 5.257771 47 H 4.013791 4.746889 5.674740 6.000370 5.437256 48 H 2.671118 3.207179 3.963423 4.282192 3.889776 31 32 33 34 35 31 C 0.000000 32 H 6.445749 0.000000 33 H 2.996553 4.159743 0.000000 34 H 4.437088 4.940362 4.870033 0.000000 35 H 2.818405 7.125884 4.747498 3.513626 0.000000 36 H 7.836538 8.766190 8.550637 5.269020 5.208847 37 H 9.093128 8.318122 9.209843 5.642162 6.802770 38 H 10.992842 9.038812 10.823385 7.017025 8.929158 39 H 9.444549 7.353841 9.433558 5.014762 8.076534 40 H 7.139944 6.469844 7.535472 2.781865 5.624348 41 H 3.366506 5.177289 4.033480 3.162811 4.519486 42 H 3.386871 7.870383 4.620801 6.928505 6.058358 43 H 2.134826 7.948650 3.989395 6.558175 4.566245 44 H 2.807694 5.157403 2.724458 3.622871 2.577218 45 H 4.108362 4.586021 3.808595 2.526609 3.065620 46 H 4.264056 7.362040 6.146604 2.675833 3.060786 47 H 4.441068 8.569796 6.762709 3.924957 2.517532 48 H 3.087246 7.838043 5.632447 3.766564 2.474356 36 37 38 39 40 36 H 0.000000 37 H 2.339035 0.000000 38 H 4.728252 2.460345 0.000000 39 H 6.286897 4.955032 4.298864 0.000000 40 H 4.741792 4.295197 4.955280 2.475046 0.000000 41 H 8.230053 8.802975 10.088220 7.376201 5.490875 42 H 11.091940 12.210936 13.890022 11.609751 9.535740 43 H 9.704517 11.110504 13.083610 11.553012 9.254625 44 H 5.990973 6.998053 8.950462 8.256283 6.085315 45 H 4.823792 5.433522 7.239403 6.611134 4.565799 46 H 5.824968 6.905060 8.480479 6.379238 4.037570 47 H 5.396653 7.009170 8.906403 7.543306 5.144454 48 H 6.716203 8.127391 9.939416 8.087639 5.699736 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950674 2.521470 0.000000 44 H 4.457463 5.962444 4.521273 0.000000 45 H 4.539010 7.172131 6.078912 1.773594 0.000000 46 H 3.520180 6.447612 6.092884 4.761665 4.400335 47 H 4.914660 6.921802 6.018918 4.921131 4.846942 48 H 3.562807 5.185028 4.589771 4.430067 4.751030 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773425 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329262 0.0729423 0.0654499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5883184592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5458689989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000063 -0.000097 0.000095 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2808 2689. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 6 cycles NFock= 6 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 0.000000424 -0.000000431 0.000001578 2 9 0.000001816 0.000001127 -0.000000763 3 9 0.000000935 0.000001111 -0.000001439 4 8 -0.000000715 -0.000002749 -0.000002731 5 7 -0.000005309 0.000012776 0.000001690 6 7 0.000006362 -0.000004234 0.000002718 7 7 -0.000000626 0.000002442 0.000000181 8 7 -0.000006943 0.000001265 -0.000002747 9 7 -0.000003108 0.000001127 -0.000004133 10 6 -0.000005202 -0.000003848 0.000001253 11 6 0.000004759 -0.000008312 0.000000192 12 6 0.000001596 -0.000008102 -0.000000660 13 6 -0.000003239 0.000009317 -0.000003172 14 6 0.000003253 -0.000002804 0.000001764 15 6 0.000002359 0.000004286 0.000003731 16 6 0.000009027 -0.000004763 -0.000000743 17 6 -0.000001639 0.000001464 -0.000000693 18 6 0.000000579 -0.000001242 0.000001599 19 6 0.000005375 -0.000007372 0.000004806 20 6 0.000001680 -0.000000933 0.000000778 21 6 0.000001089 -0.000001985 -0.000005876 22 6 0.000003231 -0.000002202 -0.000004498 23 6 -0.000003544 0.000001505 -0.000001443 24 6 -0.000003034 0.000000637 0.000000797 25 6 -0.000002875 0.000000679 0.000001365 26 6 0.000000207 -0.000001886 0.000002342 27 6 0.000002689 -0.000000604 -0.000002327 28 6 -0.000004549 0.000000232 0.000004925 29 6 0.000003167 0.000002134 -0.000001449 30 6 0.000001475 0.000000398 0.000000658 31 6 -0.000004233 0.000000657 0.000003818 32 1 0.000000683 0.000000439 0.000000061 33 1 0.000000190 0.000002072 -0.000000231 34 1 -0.000000290 0.000001620 -0.000000337 35 1 -0.000001211 0.000002365 -0.000000994 36 1 0.000000402 -0.000000438 0.000000737 37 1 -0.000001028 -0.000000476 0.000000255 38 1 0.000000532 -0.000001654 -0.000000296 39 1 -0.000000390 -0.000001195 -0.000000360 40 1 -0.000000680 -0.000000234 -0.000001485 41 1 -0.000000626 0.000001109 0.000000090 42 1 -0.000000368 0.000001103 0.000001108 43 1 -0.000000310 0.000001286 0.000000534 44 1 -0.000001640 0.000002200 -0.000000439 45 1 0.000003126 0.000000717 0.000001919 46 1 -0.000001399 0.000001405 -0.000000820 47 1 -0.000002158 -0.000000959 -0.000000303 48 1 0.000000158 0.000000950 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012776 RMS 0.000002974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006978 RMS 0.000001401 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -4.38D-08 DEPred=-4.23D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.76D-03 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00240 0.00289 0.00329 0.00749 0.00909 Eigenvalues --- 0.01070 0.01102 0.01323 0.01562 0.01623 Eigenvalues --- 0.01796 0.01844 0.01973 0.02098 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02202 Eigenvalues --- 0.02206 0.02217 0.02220 0.02229 0.02242 Eigenvalues --- 0.02250 0.02261 0.02273 0.02278 0.02312 Eigenvalues --- 0.02372 0.02451 0.02484 0.02559 0.02963 Eigenvalues --- 0.03566 0.04406 0.04825 0.05072 0.05432 Eigenvalues --- 0.05541 0.05591 0.05629 0.05874 0.06383 Eigenvalues --- 0.06812 0.07955 0.08095 0.09435 0.12698 Eigenvalues --- 0.15443 0.15689 0.15942 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16020 0.16030 0.16082 0.16298 0.17064 Eigenvalues --- 0.18503 0.18947 0.20389 0.22020 0.22347 Eigenvalues --- 0.22482 0.22962 0.23332 0.23486 0.23846 Eigenvalues --- 0.24253 0.24518 0.24729 0.24949 0.24992 Eigenvalues --- 0.24998 0.25025 0.25360 0.25789 0.25907 Eigenvalues --- 0.26361 0.27858 0.28784 0.29219 0.30234 Eigenvalues --- 0.31000 0.32874 0.34429 0.34567 0.34579 Eigenvalues --- 0.34601 0.34666 0.34807 0.34960 0.35278 Eigenvalues --- 0.35414 0.35505 0.35525 0.35564 0.35569 Eigenvalues --- 0.35610 0.35793 0.35906 0.36053 0.36477 Eigenvalues --- 0.37019 0.39668 0.40298 0.42005 0.42586 Eigenvalues --- 0.43148 0.43438 0.44890 0.45860 0.46719 Eigenvalues --- 0.46812 0.46852 0.47080 0.47193 0.47607 Eigenvalues --- 0.47805 0.48225 0.48812 0.50225 0.52353 Eigenvalues --- 0.52648 0.53518 0.53910 0.56164 0.59667 Eigenvalues --- 0.64442 0.67257 1.28458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.14564986D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02375 -0.02674 -0.03095 0.01850 0.01544 Iteration 1 RMS(Cart)= 0.00010695 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 3.27944 0.00000 0.00000 0.00001 0.00001 3.27945 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24842 R3 2.56286 0.00000 0.00000 -0.00001 -0.00001 2.56285 R4 2.53569 0.00000 0.00000 0.00001 0.00000 2.53569 R5 2.64894 0.00000 0.00000 0.00000 0.00000 2.64894 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55462 0.00000 0.00000 0.00001 0.00001 2.55464 R8 2.54389 0.00000 0.00000 -0.00001 -0.00001 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49389 0.00000 0.00000 -0.00001 -0.00001 2.49388 R11 2.56899 0.00000 0.00000 0.00001 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46016 -0.00001 0.00000 -0.00001 -0.00001 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 -0.00001 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93608 0.00000 0.00000 0.00000 -0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00001 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 -0.00001 0.00000 0.00000 2.95613 R22 2.88414 0.00000 0.00000 -0.00002 -0.00002 2.88413 R23 2.90148 0.00000 0.00000 -0.00002 -0.00002 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00001 2.06469 R26 2.06317 0.00000 0.00000 0.00000 -0.00001 2.06316 R27 2.06475 0.00000 0.00000 0.00001 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 0.00000 0.00000 -0.00001 2.78693 R32 2.71387 0.00000 0.00000 0.00001 0.00001 2.71388 R33 2.64488 0.00000 0.00000 -0.00001 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 -0.00001 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61844 0.00000 0.00000 -0.00001 -0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86724 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0.00000 0.00133 D123 -0.00868 0.00000 0.00000 -0.00001 -0.00002 -0.00870 D124 -3.13968 0.00000 0.00000 0.00001 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000497 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-2.243271D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988543 7.924971 6.666686 2 9 0 -2.032073 10.800189 2.837409 3 9 0 2.387650 9.510177 -0.021452 4 8 0 1.075895 8.398613 4.442557 5 7 0 1.120378 11.153754 5.092937 6 7 0 2.125921 10.890780 5.957367 7 7 0 2.739672 12.499792 4.489712 8 7 0 -0.505150 7.357791 6.483466 9 7 0 3.779325 4.284936 11.994714 10 6 0 3.068431 11.722512 5.555480 11 6 0 1.508155 12.107836 4.226038 12 6 0 -0.107212 10.392626 5.135230 13 6 0 -0.066054 9.167981 4.179958 14 6 0 -1.360510 8.308916 4.362920 15 6 0 -1.357730 7.090962 3.428044 16 6 0 -1.491119 7.853024 5.792500 17 6 0 -2.205394 7.240551 8.035324 18 6 0 -0.886397 7.012449 7.763385 19 6 0 2.993020 4.750129 11.280965 20 6 0 0.113068 6.438005 8.683200 21 6 0 -0.104005 6.415871 10.065692 22 6 0 0.834661 5.861023 10.920583 23 6 0 2.016611 5.324537 10.398280 24 6 0 2.249120 5.351175 9.019420 25 6 0 1.301586 5.904829 8.172567 26 6 0 0.048618 9.657474 2.738925 27 6 0 1.174551 9.344562 1.979864 28 6 0 1.292237 9.826400 0.686068 29 6 0 0.322392 10.622826 0.099444 30 6 0 -0.806454 10.941986 0.845735 31 6 0 -0.921970 10.458253 2.137382 32 1 0 4.026274 11.775130 6.052707 33 1 0 0.868519 12.478654 3.437926 34 1 0 0.945600 7.984767 5.312545 35 1 0 -2.220460 8.939517 4.125065 36 1 0 -2.753250 7.027704 8.940979 37 1 0 -1.004576 6.851974 10.484413 38 1 0 0.662344 5.849105 11.990713 39 1 0 3.167212 4.937503 8.618067 40 1 0 1.476066 5.923044 7.103268 41 1 0 1.956069 8.733238 2.410499 42 1 0 0.450928 10.983067 -0.913953 43 1 0 -1.596956 11.561183 0.438727 44 1 0 -0.943496 11.046065 4.882777 45 1 0 -0.223594 10.055598 6.165893 46 1 0 -0.469921 6.482138 3.609998 47 1 0 -2.246664 6.478315 3.596230 48 1 0 -1.352138 7.411074 2.383704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883143 0.000000 3 F 8.726254 5.419517 0.000000 4 O 4.657332 4.243057 4.783686 0.000000 5 N 5.457560 3.892347 5.519447 2.831215 0.000000 6 N 5.954569 5.199160 6.141729 3.099694 1.351855 7 N 7.647265 5.328068 5.423312 4.426065 2.190391 8 N 2.553919 5.241692 7.437406 2.783581 4.357207 9 N 9.351030 12.652158 13.176803 9.014763 10.093819 10 C 7.234848 5.852668 6.038216 4.032010 2.081427 11 C 6.608586 4.021374 5.055938 3.740597 1.346164 12 C 4.091057 3.025092 5.796069 2.419840 1.445020 13 C 4.033588 2.886480 4.877459 1.401761 2.486855 14 C 2.846971 2.997436 5.891896 2.439355 3.844585 15 C 3.720743 3.816012 5.637330 2.943080 5.041743 16 C 1.735412 4.208442 7.182830 2.951199 4.266629 17 C 1.718989 6.302332 9.547716 5.001594 5.918746 18 C 2.540563 6.318607 8.806912 4.098773 5.320606 19 C 8.194527 11.538996 12.278809 7.984399 9.099719 20 C 3.987152 7.602865 9.506993 4.770123 6.011901 21 C 4.706504 8.671089 10.841289 6.078082 6.976743 22 C 6.080494 9.897032 11.638566 6.961493 7.877569 23 C 6.763033 10.175529 11.235126 6.767978 7.932822 24 C 6.292289 9.286422 9.952580 5.622367 7.096567 25 C 4.975324 7.971308 9.017761 4.492535 6.088364 26 C 5.258632 2.375872 3.621112 2.354228 2.988126 27 C 6.427511 3.624455 2.346125 2.639964 3.601019 28 C 7.596598 4.077691 1.341831 4.024498 4.605638 29 C 7.833861 3.615441 2.349019 4.937359 5.084648 30 C 6.909946 2.342863 3.606160 4.790523 4.668646 31 C 5.585950 1.356203 4.063618 3.680681 3.659265 32 H 8.025481 6.927642 6.686591 4.764262 3.122738 33 H 6.785120 3.404600 4.804884 4.207021 2.134914 34 H 4.161100 4.787425 5.732181 0.972175 3.181392 35 H 2.842375 2.270605 6.225265 3.355493 4.123205 36 H 2.456188 7.211471 10.626227 6.064450 6.843735 37 H 4.434239 8.667227 11.355458 6.574532 7.217254 38 H 6.781110 10.749702 12.675655 7.977824 8.713691 39 H 7.115207 9.737539 9.806036 5.812725 7.433563 40 H 4.912336 7.368252 8.028707 3.656222 5.615004 41 H 6.574010 4.512185 2.589262 2.239630 3.708471 42 H 8.868371 4.502382 2.591690 5.980149 6.046489 43 H 7.344796 2.553843 4.505050 5.759917 5.404774 44 H 4.135913 2.330018 6.124291 3.358681 2.077340 45 H 3.526372 3.860547 6.737901 2.721058 2.040452 46 H 4.215277 4.656477 5.524687 2.599149 5.152879 47 H 3.474320 4.393228 6.614883 3.929785 5.952885 48 H 4.613659 3.486296 4.917013 3.333084 5.240318 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436364 6.398759 0.000000 9 N 9.100575 11.175410 7.627123 0.000000 10 C 1.319703 1.359452 5.716854 9.863398 0.000000 11 C 2.204623 1.319010 5.631368 11.256478 2.085749 12 C 2.431244 3.600221 3.344595 9.973041 3.468416 13 C 3.306353 4.366808 2.962389 9.985063 4.271145 14 C 4.622064 5.864385 2.476489 10.042639 5.717547 15 C 5.742118 6.868136 3.183347 10.375498 6.750418 16 C 4.726322 6.417890 1.301854 8.886860 5.984865 17 C 6.033437 8.042678 2.304959 7.760753 7.351926 18 C 5.232323 7.346853 1.379421 6.863850 6.534538 19 C 8.173135 10.307404 6.484835 1.159361 9.022249 20 C 5.595439 7.824938 2.463134 5.389181 6.814896 21 C 6.471144 8.728812 3.725651 4.831382 7.652894 22 C 7.183266 9.437078 4.870669 3.508398 8.254157 23 C 7.121567 9.322998 5.081257 2.595483 8.092782 24 C 6.330764 8.477124 4.247773 3.511519 7.298225 25 C 5.517820 7.689282 2.868528 4.834465 6.619389 26 C 4.024252 4.287867 4.429084 11.333665 4.616994 27 C 4.372233 4.324860 5.201066 11.518762 4.693235 28 C 5.441923 4.869271 6.552439 12.836623 5.519174 29 C 6.135127 5.351700 7.218103 13.914621 6.206317 30 C 5.893236 5.317926 6.687395 13.771180 6.148630 31 C 4.906018 4.807178 5.354909 12.545079 5.404169 32 H 2.098215 2.150217 6.342889 9.564070 1.080494 33 H 3.232645 2.146606 6.114371 12.199526 3.145696 34 H 3.202165 4.927596 1.966935 8.146786 4.305364 35 H 5.104486 6.116489 3.317560 10.935901 6.145202 36 H 6.901565 8.940343 3.346981 7.715090 8.209433 37 H 6.826866 9.047303 4.063601 5.635282 8.037779 38 H 7.997612 10.237771 5.828288 3.487436 9.038715 39 H 6.603417 8.626374 4.888819 3.493175 7.444833 40 H 5.139435 7.188950 2.523463 5.649305 6.210080 41 H 4.155011 4.373110 4.953637 10.722352 4.479288 42 H 7.073129 6.061221 8.293282 14.919010 7.017953 43 H 6.690639 6.008145 7.443079 14.676137 6.926256 44 H 3.255792 3.979140 4.044468 10.890250 4.123793 45 H 2.502246 4.191017 2.730987 9.126831 3.740138 46 H 5.628913 6.876594 3.004135 9.653354 6.615614 47 H 6.645623 7.868929 3.484606 10.566834 7.719488 48 H 6.080815 6.860994 4.186679 11.334732 6.941908 11 12 13 14 15 11 C 0.000000 12 C 2.525468 0.000000 13 C 3.335117 1.553703 0.000000 14 C 4.762328 2.551287 1.564316 0.000000 15 C 5.832591 3.921641 2.558869 1.535387 0.000000 16 C 5.436256 2.965937 2.521947 1.506186 2.487808 17 C 7.210518 4.769537 4.812028 3.916859 4.686997 18 C 6.649035 4.352002 4.261482 3.669982 4.361594 19 C 10.301100 8.900520 8.905035 8.915017 9.277763 20 C 7.345716 5.317484 5.269160 4.933210 5.496023 21 C 8.312586 6.334354 6.497493 6.138732 6.788664 22 C 9.181133 7.408971 7.561963 7.335796 7.903004 23 C 9.185219 7.608932 7.601124 7.532399 7.942961 24 C 8.317332 6.786417 6.583954 6.592470 6.877480 25 C 7.354934 5.599147 5.334747 5.232571 5.566810 26 C 3.216525 2.511376 1.526213 2.538032 3.006606 27 C 3.576629 3.563382 2.531935 3.630159 3.686243 28 C 4.216985 4.698309 3.806013 4.781115 4.692907 29 C 4.543134 5.059317 4.349489 5.134546 5.135800 30 C 4.259468 4.380697 3.848678 4.428388 4.669326 31 C 3.604042 3.107287 2.563105 3.124898 3.632402 32 H 3.128631 4.454075 5.201112 6.624761 7.603801 33 H 1.080631 2.860840 3.519175 4.817769 5.829538 34 H 4.300775 2.633940 1.925148 2.514956 3.107340 35 H 4.893977 2.756406 2.167181 1.092587 2.155759 36 H 8.136215 5.727822 5.871042 4.953772 5.687173 37 H 8.550155 6.477286 6.781657 6.302542 7.069242 38 H 10.008860 8.260353 8.517828 8.265944 8.884943 39 H 8.570651 7.253300 6.931650 7.069156 7.214488 40 H 6.821373 5.133917 4.631792 4.609561 4.785573 41 H 3.858073 3.799323 2.721943 3.871911 3.835848 42 H 5.366782 6.103504 5.432286 6.186904 6.105134 43 H 4.927908 5.063794 4.697647 5.102200 5.382947 44 H 2.751229 1.090911 2.188848 2.817115 4.234463 45 H 3.312654 1.090596 2.180968 2.755755 4.191795 46 H 5.995062 4.213052 2.775197 2.167293 1.091779 47 H 6.796090 4.718856 3.511425 2.173519 1.092624 48 H 5.799573 4.243865 2.822634 2.173359 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432194 0.000000 18 C 2.226351 1.365919 0.000000 19 C 7.736840 6.615125 5.704501 0.000000 20 C 3.596087 2.537536 1.474780 4.229826 0.000000 21 C 4.716955 3.036170 2.503730 3.720637 1.399605 22 C 5.972818 4.412454 3.775675 2.454073 2.420638 23 C 6.317486 5.203845 4.268393 1.436123 2.793705 24 C 5.537297 4.937700 3.764163 2.455448 2.420117 25 C 4.154441 3.755249 2.486266 3.722421 1.399142 26 C 3.866672 6.242910 5.754616 10.281924 6.760439 27 C 4.885354 7.247033 6.567752 10.532147 7.383057 28 C 6.141411 8.540000 7.921690 11.870679 8.765031 29 C 6.585705 8.989309 8.557568 12.909191 9.551827 30 C 5.872047 8.206573 7.956225 12.714916 9.086100 31 C 4.524493 6.840066 6.597480 11.467996 7.751221 32 H 6.774382 7.957818 7.052935 8.817762 7.121627 33 H 5.701611 7.617266 7.188096 11.214137 8.035736 34 H 2.487029 4.230384 3.210644 7.090616 3.800907 35 H 2.119610 4.263431 4.327897 9.794807 5.699080 36 H 3.490995 1.079658 2.207284 6.609274 2.937682 37 H 4.822123 2.755175 2.728317 4.586177 2.159830 38 H 6.860826 5.079876 4.649975 2.672740 3.404137 39 H 6.179332 5.874395 4.633317 2.675159 3.403461 40 H 3.774536 4.019664 2.683987 4.596741 2.149217 41 H 4.908749 7.154338 6.300327 9.778834 6.929035 42 H 7.651485 10.057436 9.635893 13.929385 10.624362 43 H 6.513412 8.760499 8.651387 13.601928 9.856088 44 H 3.364966 5.100282 4.956936 9.801621 6.065786 45 H 2.568535 3.917498 3.500291 8.041054 4.420085 46 H 2.772272 4.813581 4.207767 8.592761 5.106780 47 H 2.698940 4.504249 4.415971 9.460236 5.607782 48 H 3.440135 5.718211 5.414498 10.252915 6.540439 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786657 2.423853 1.398579 0.000000 25 C 2.412627 2.787747 2.408692 1.386187 0.000000 26 C 8.013289 9.053752 9.017375 7.926603 6.721364 27 C 8.694398 9.601407 9.366931 8.164386 7.085017 28 C 10.077626 10.985394 10.729331 9.507262 8.451418 29 C 10.826190 11.833606 11.705053 10.538907 9.401788 30 C 10.294987 11.402280 11.435757 10.363533 9.137792 31 C 8.936891 10.068014 10.160351 9.137862 7.880440 32 H 7.866696 8.298149 8.033238 7.295675 6.810152 33 H 9.034956 9.989212 10.047191 9.157516 8.112925 34 H 5.114246 5.997723 5.838543 4.730317 3.554236 35 H 6.792586 8.061635 8.388926 7.537113 6.164123 36 H 2.942418 4.260643 5.270302 5.276421 4.277032 37 H 1.084686 2.134250 3.386452 3.871065 3.400015 38 H 2.148073 1.083980 2.155239 3.405051 3.871689 39 H 3.870665 3.405182 2.154724 1.084021 2.148197 40 H 3.393443 3.871323 3.392271 2.143896 1.083594 41 H 8.259303 9.051448 8.684904 7.429810 6.452106 42 H 11.904614 12.901117 12.745075 11.559568 10.443992 43 H 11.017332 12.176777 12.294158 11.268754 10.010403 44 H 7.000432 8.154851 8.480501 7.728932 6.503493 45 H 5.335761 6.428175 6.731609 6.032291 4.856109 46 H 6.466395 7.452004 7.321451 6.159067 4.928342 47 H 6.815337 7.970054 8.110154 7.133969 5.819091 48 H 7.846095 8.947796 8.940668 7.825917 6.543849 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406106 1.385614 0.000000 29 C 2.823777 2.428191 1.385287 0.000000 30 C 2.442393 2.786107 2.382127 1.390362 0.000000 31 C 1.394684 2.379185 2.721812 2.393473 1.384085 32 H 5.593511 5.534260 6.330349 7.105483 7.152758 33 H 3.019917 3.470178 3.845349 3.858473 3.447657 34 H 3.197819 3.606691 4.991598 5.875727 5.636242 35 H 2.754189 4.036341 4.995227 5.050272 4.094300 36 H 7.296001 8.321814 9.609486 10.027822 9.200249 37 H 8.304976 9.126277 10.494290 11.127791 10.472418 38 H 10.023767 10.615916 12.000443 12.818200 12.341204 39 H 8.158925 8.213319 9.504391 10.629338 10.594950 40 H 5.918704 6.168222 7.513350 8.513076 8.340047 41 H 2.144865 1.081635 2.146937 3.403001 3.867633 42 H 3.906734 3.403308 2.146101 1.083175 2.163146 43 H 3.409243 3.869078 3.379066 2.163221 1.083492 44 H 2.740178 3.975945 4.909017 4.966073 4.040708 45 H 3.460738 4.470259 5.690233 6.117324 5.424895 46 H 3.333228 3.681725 4.778981 5.486078 5.257818 47 H 4.013769 4.746865 5.674728 6.000378 5.437258 48 H 2.671069 3.207120 3.963393 4.282201 3.889788 31 32 33 34 35 31 C 0.000000 32 H 6.445856 0.000000 33 H 2.996546 4.159741 0.000000 34 H 4.437073 4.940166 4.869822 0.000000 35 H 2.818424 7.125881 4.747572 3.513630 0.000000 36 H 7.836529 8.765964 8.550653 5.269061 5.208832 37 H 9.093129 8.317868 9.209831 5.642218 6.802758 38 H 10.992835 9.038457 10.823290 7.017066 8.929145 39 H 9.444542 7.353381 9.433283 5.014763 8.076521 40 H 7.139938 6.469479 7.535242 2.781867 5.624332 41 H 3.366509 5.177310 4.033177 3.162772 4.519478 42 H 3.386875 7.870503 4.620607 6.928476 6.058391 43 H 2.134828 7.948790 3.989425 6.558159 4.566287 44 H 2.807700 5.157411 2.724574 3.622835 2.577267 45 H 4.108377 4.585955 3.808638 2.526570 3.065630 46 H 4.264087 7.361954 6.146482 2.675866 3.060783 47 H 4.441054 8.569730 6.762654 3.925008 2.517512 48 H 3.087235 7.837977 5.632324 3.766541 2.474360 36 37 38 39 40 36 H 0.000000 37 H 2.339002 0.000000 38 H 4.728241 2.460348 0.000000 39 H 6.286898 4.955024 4.298851 0.000000 40 H 4.741790 4.295188 4.955273 2.475052 0.000000 41 H 8.230049 8.802992 10.088233 7.376203 5.490872 42 H 11.091949 12.210944 13.890020 11.609756 9.535752 43 H 9.704522 11.110507 13.083603 11.553010 9.254630 44 H 5.990946 6.998032 8.950412 8.256200 6.085245 45 H 4.823733 5.433484 7.239336 6.611022 4.565689 46 H 5.824997 6.905086 8.480515 6.379293 4.037621 47 H 5.396740 7.009241 8.906491 7.543408 5.144546 48 H 6.716245 8.127415 9.939442 8.087667 5.699759 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950672 2.521465 0.000000 44 H 4.457444 5.962421 4.521276 0.000000 45 H 4.539004 7.172126 6.078926 1.773604 0.000000 46 H 3.520181 6.447671 6.092937 4.761688 4.400328 47 H 4.914631 6.921816 6.018928 4.921157 4.846950 48 H 3.562733 5.185048 4.589802 4.430069 4.751007 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773423 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329291 0.0729435 0.0654500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5961488820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5536991418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000062 -0.000016 0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3130 1514. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3101 757. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000453 0.000001681 0.000000584 2 9 0.000000804 0.000000089 0.000000744 3 9 0.000000062 0.000000698 -0.000000438 4 8 0.000001322 -0.000000561 0.000003100 5 7 0.000000585 -0.000001773 -0.000002965 6 7 -0.000000419 0.000003302 0.000005727 7 7 0.000002193 -0.000002255 -0.000002041 8 7 -0.000001433 0.000000561 -0.000001742 9 7 -0.000001104 -0.000001156 -0.000002016 10 6 -0.000000660 -0.000001862 -0.000001349 11 6 -0.000001282 0.000003041 0.000005478 12 6 0.000002179 -0.000003160 -0.000002142 13 6 -0.000002192 0.000001404 0.000000037 14 6 0.000001628 0.000000725 0.000000583 15 6 -0.000001666 0.000000658 -0.000000073 16 6 -0.000000515 -0.000000585 0.000000641 17 6 -0.000000427 -0.000000256 -0.000001512 18 6 0.000000916 -0.000000346 0.000000745 19 6 0.000000952 -0.000002674 0.000000143 20 6 0.000000042 -0.000000379 -0.000000655 21 6 0.000000322 -0.000001694 -0.000000469 22 6 -0.000000445 -0.000000835 -0.000001708 23 6 0.000000066 -0.000001191 -0.000000491 24 6 -0.000001615 -0.000000385 -0.000001056 25 6 0.000001001 -0.000000853 -0.000000532 26 6 -0.000000712 0.000000762 -0.000000526 27 6 0.000001254 -0.000000123 -0.000000531 28 6 -0.000001481 0.000001504 0.000001453 29 6 0.000000686 0.000001020 -0.000000712 30 6 0.000000528 0.000000923 0.000001016 31 6 -0.000000809 0.000002065 0.000000872 32 1 0.000000599 -0.000000586 0.000000197 33 1 0.000000858 0.000001256 0.000000656 34 1 0.000001033 -0.000000451 -0.000000434 35 1 -0.000000860 0.000001187 0.000000263 36 1 -0.000000058 -0.000000456 -0.000000435 37 1 0.000000122 -0.000000963 0.000000232 38 1 -0.000000016 -0.000001439 -0.000000242 39 1 0.000000060 -0.000001194 -0.000000986 40 1 -0.000000087 -0.000000615 -0.000000436 41 1 -0.000000557 0.000001021 -0.000000092 42 1 -0.000000121 0.000001281 0.000000765 43 1 -0.000000231 0.000001396 0.000000831 44 1 -0.000000244 0.000000619 0.000000599 45 1 0.000000551 -0.000000624 0.000000436 46 1 -0.000000095 0.000000648 -0.000000456 47 1 -0.000000124 0.000000408 -0.000000525 48 1 -0.000000155 0.000000170 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005727 RMS 0.000001317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003334 RMS 0.000000725 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.78D-09 DEPred=-2.24D-09 R= 7.95D-01 Trust test= 7.95D-01 RLast= 5.54D-04 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00283 0.00329 0.00629 0.00888 Eigenvalues --- 0.00973 0.01099 0.01322 0.01513 0.01624 Eigenvalues --- 0.01796 0.01856 0.01990 0.02102 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02192 0.02200 Eigenvalues --- 0.02206 0.02217 0.02220 0.02228 0.02243 Eigenvalues --- 0.02251 0.02264 0.02275 0.02277 0.02369 Eigenvalues --- 0.02409 0.02471 0.02506 0.02957 0.03403 Eigenvalues --- 0.03588 0.04467 0.04822 0.05073 0.05476 Eigenvalues --- 0.05577 0.05626 0.05867 0.05962 0.06371 Eigenvalues --- 0.06918 0.08075 0.08105 0.09443 0.12643 Eigenvalues --- 0.15657 0.15729 0.15914 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16032 0.16193 0.16506 0.17103 Eigenvalues --- 0.18564 0.19040 0.20389 0.22024 0.22279 Eigenvalues --- 0.22747 0.22961 0.23321 0.23452 0.23898 Eigenvalues --- 0.24077 0.24614 0.24811 0.24913 0.24988 Eigenvalues --- 0.24997 0.25029 0.25290 0.25851 0.25947 Eigenvalues --- 0.26746 0.27935 0.28989 0.29233 0.30234 Eigenvalues --- 0.31012 0.32883 0.34180 0.34533 0.34584 Eigenvalues --- 0.34609 0.34658 0.34796 0.34955 0.35341 Eigenvalues --- 0.35419 0.35504 0.35550 0.35569 0.35577 Eigenvalues --- 0.35606 0.35785 0.35906 0.36066 0.36441 Eigenvalues --- 0.37236 0.39527 0.40249 0.42036 0.42578 Eigenvalues --- 0.43109 0.43436 0.44844 0.45857 0.46721 Eigenvalues --- 0.46779 0.46970 0.47077 0.47165 0.47602 Eigenvalues --- 0.47824 0.48231 0.49114 0.50240 0.52210 Eigenvalues --- 0.52713 0.53487 0.53917 0.56131 0.59553 Eigenvalues --- 0.64186 0.67295 1.28361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.06686563D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.79323 0.30219 -0.04615 -0.05690 0.00763 Iteration 1 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64894 0.00000 0.00000 0.00000 0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 -0.00001 -0.00001 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00001 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86722 0.00000 0.00000 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0.00000 -0.00005 -0.00004 -2.85112 D69 -0.01439 0.00000 -0.00001 0.00000 -0.00002 -0.01441 D70 3.13977 0.00000 -0.00001 0.00000 -0.00001 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82927 0.00000 -0.00001 0.00007 0.00006 2.82933 D74 -0.31161 0.00000 -0.00001 0.00007 0.00006 -0.31155 D75 -0.32547 0.00000 -0.00001 0.00007 0.00005 -0.32541 D76 2.81684 0.00000 -0.00001 0.00007 0.00005 2.81689 D77 3.12943 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03279 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01287 D80 3.10809 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00729 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11392 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00280 D101 -3.10663 0.00000 0.00000 0.00001 0.00001 -3.10662 D102 0.02493 0.00000 0.00001 0.00000 0.00000 0.02494 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 -0.00001 -0.02619 D106 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10458 D107 -3.13261 0.00000 0.00000 0.00000 0.00000 -3.13261 D108 -0.00183 0.00000 0.00001 -0.00001 0.00000 -0.00183 D109 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00920 0.00000 0.00000 0.00001 0.00000 0.00921 D112 -3.13054 0.00000 -0.00001 0.00001 0.00001 -3.13053 D113 -3.14119 0.00000 0.00000 -0.00001 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00001 -0.00001 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00001 0.00000 0.00034 D118 3.14132 0.00000 -0.00001 0.00001 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13230 0.00000 0.00000 0.00000 0.00000 3.13230 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 -0.00001 0.00000 -0.00870 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-9.215282D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988514 7.925066 6.666706 2 9 0 -2.032091 10.800158 2.837411 3 9 0 2.387636 9.510216 -0.021471 4 8 0 1.075910 8.398634 4.442559 5 7 0 1.120349 11.153772 5.092951 6 7 0 2.125847 10.890830 5.957448 7 7 0 2.739719 12.499701 4.489683 8 7 0 -0.505147 7.357785 6.483464 9 7 0 3.779309 4.284884 11.994697 10 6 0 3.068411 11.722475 5.555513 11 6 0 1.508180 12.107805 4.226024 12 6 0 -0.107236 10.392631 5.135214 13 6 0 -0.066052 9.167986 4.179948 14 6 0 -1.360495 8.308900 4.362913 15 6 0 -1.357688 7.090934 3.428056 16 6 0 -1.491105 7.853033 5.792499 17 6 0 -2.205378 7.240629 8.035341 18 6 0 -0.886390 7.012482 7.763394 19 6 0 2.993011 4.750096 11.280953 20 6 0 0.113070 6.438021 8.683205 21 6 0 -0.104013 6.415851 10.065693 22 6 0 0.834649 5.860989 10.920578 23 6 0 2.016606 5.324520 10.398274 24 6 0 2.249123 5.351191 9.019417 25 6 0 1.301593 5.904861 8.172569 26 6 0 0.048612 9.657473 2.738916 27 6 0 1.174549 9.344579 1.979850 28 6 0 1.292222 9.826422 0.686057 29 6 0 0.322367 10.622839 0.099438 30 6 0 -0.806482 10.941980 0.845734 31 6 0 -0.921989 10.458241 2.137379 32 1 0 4.026246 11.775086 6.052757 33 1 0 0.868582 12.478607 3.437872 34 1 0 0.945630 7.984805 5.312557 35 1 0 -2.220455 8.939484 4.125042 36 1 0 -2.753232 7.027813 8.941005 37 1 0 -1.004590 6.851937 10.484421 38 1 0 0.662324 5.849045 11.990707 39 1 0 3.167219 4.937531 8.618060 40 1 0 1.476080 5.923100 7.103271 41 1 0 1.956078 8.733266 2.410481 42 1 0 0.450893 10.983084 -0.913959 43 1 0 -1.596994 11.561166 0.438728 44 1 0 -0.943523 11.046062 4.882741 45 1 0 -0.223629 10.055609 6.165878 46 1 0 -0.469878 6.482120 3.610035 47 1 0 -2.246620 6.478280 3.596235 48 1 0 -1.352078 7.411027 2.383710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726248 5.419516 0.000000 4 O 4.657321 4.243051 4.783702 0.000000 5 N 5.457472 3.892349 5.519474 2.831213 0.000000 6 N 5.954452 5.199164 6.141831 3.099725 1.351858 7 N 7.647180 5.328097 5.423236 4.425972 2.190392 8 N 2.553919 5.241678 7.437428 2.783594 4.357210 9 N 9.351035 12.652156 13.176841 9.014771 10.093849 10 C 7.234736 5.852681 6.038236 4.031953 2.081426 11 C 6.608516 4.021406 5.055900 3.740547 1.346163 12 C 4.090979 3.025069 5.796071 2.419840 1.445021 13 C 4.033559 2.886468 4.877461 1.401765 2.486858 14 C 2.846970 2.997426 5.891898 2.439357 3.844585 15 C 3.720782 3.816022 5.637342 2.943076 5.041745 16 C 1.735414 4.208415 7.182836 2.951200 4.266607 17 C 1.718988 6.302281 9.547723 5.001590 5.918683 18 C 2.540564 6.318578 8.806932 4.098778 5.320578 19 C 8.194533 11.538991 12.278844 7.984406 9.099742 20 C 3.987154 7.602845 9.507019 4.770130 6.011892 21 C 4.706506 8.671084 10.841323 6.078099 6.976756 22 C 6.080496 9.897029 11.638602 6.961507 7.877589 23 C 6.763037 10.175519 11.235159 6.767985 7.932837 24 C 6.292291 9.286400 9.952604 5.622363 7.096563 25 C 4.975326 7.971279 9.017780 4.492528 6.088346 26 C 5.258603 2.375870 3.621112 2.354234 2.988145 27 C 6.427498 3.624454 2.346125 2.639977 3.601043 28 C 7.596579 4.077689 1.341832 4.024510 4.605661 29 C 7.833832 3.615442 2.349018 4.937370 5.084667 30 C 6.909902 2.342864 3.606158 4.790528 4.668660 31 C 5.585902 1.356201 4.063619 3.680684 3.659277 32 H 8.025362 6.927653 6.686622 4.764204 3.122738 33 H 6.785079 3.404651 4.804781 4.206966 2.134915 34 H 4.161103 4.787419 5.732200 0.972175 3.181368 35 H 2.842361 2.270590 6.225256 3.355496 4.123213 36 H 2.456188 7.211413 10.626233 6.064444 6.843660 37 H 4.434243 8.667235 11.355502 6.574561 7.217278 38 H 6.781111 10.749707 12.675697 7.977843 8.713722 39 H 7.115209 9.737511 9.806054 5.812712 7.433554 40 H 4.912337 7.368210 8.028716 3.656199 5.614967 41 H 6.574011 4.512184 2.589263 2.239646 3.708495 42 H 8.868341 4.502383 2.591688 5.980160 6.046509 43 H 7.344743 2.553845 4.505048 5.759921 5.404786 44 H 4.135835 2.329984 6.124274 3.358681 2.077344 45 H 3.526277 3.860515 6.737911 2.721065 2.040444 46 H 4.215312 4.656491 5.524726 2.599151 5.152882 47 H 3.474391 4.393229 6.614890 3.929788 5.952887 48 H 4.613698 3.486326 4.917007 3.333069 5.240326 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436353 6.398719 0.000000 9 N 9.100595 11.175383 7.627121 0.000000 10 C 1.319701 1.359453 5.716811 9.863378 0.000000 11 C 2.204624 1.319010 5.631359 11.256483 2.085747 12 C 2.431240 3.600223 3.344608 9.973079 3.468410 13 C 3.306375 4.366762 2.962401 9.985078 4.271118 14 C 4.622065 5.864353 2.476485 10.042630 5.717517 15 C 5.742129 6.868082 3.183324 10.375451 6.750378 16 C 4.726284 6.417844 1.301851 8.886856 5.984808 17 C 6.033334 8.042606 2.304958 7.760761 7.351826 18 C 5.232265 7.346797 1.379421 6.863851 6.534464 19 C 8.173145 10.307370 6.484832 1.159361 9.022218 20 C 5.595403 7.824888 2.463132 5.389183 6.814834 21 C 6.471120 8.728799 3.725656 4.831383 7.652860 22 C 7.183255 9.437065 4.870671 3.508398 8.254128 23 C 7.121564 9.322958 5.081253 2.595484 8.092740 24 C 6.330754 8.477049 4.247761 3.511520 7.298159 25 C 5.517793 7.689198 2.868514 4.834467 6.619310 26 C 4.024304 4.287831 4.429092 11.333680 4.616994 27 C 4.372315 4.324790 5.201083 11.518786 4.693237 28 C 5.442008 4.869213 6.552452 12.836650 5.519191 29 C 6.135197 5.351678 7.218113 13.914644 6.206345 30 C 5.893283 5.317932 6.687396 13.771194 6.148658 31 C 4.906053 4.807181 5.354908 12.545089 5.404185 32 H 2.098215 2.150214 6.342836 9.564034 1.080494 33 H 3.232648 2.146603 6.114375 12.199536 3.145694 34 H 3.202151 4.927490 1.966960 8.146787 4.305276 35 H 5.104489 6.116488 3.317561 10.935902 6.145193 36 H 6.901443 8.940264 3.346980 7.715101 8.209320 37 H 6.826843 9.047319 4.063617 5.635281 8.037762 38 H 7.997606 10.237780 5.828293 3.487436 9.038703 39 H 6.603414 8.626278 4.888803 3.493176 7.444758 40 H 5.139401 7.188831 2.523438 5.649306 6.209977 41 H 4.155102 4.373008 4.953662 10.722382 4.479272 42 H 7.073203 6.061204 8.293291 14.919036 7.017989 43 H 6.690677 6.008175 7.443076 14.676149 6.926292 44 H 3.255783 3.979175 4.044487 10.890298 4.123806 45 H 2.502214 4.191020 2.731001 9.126879 3.740123 46 H 5.628930 6.876523 3.004102 9.653289 6.615565 47 H 6.645630 7.868884 3.484588 10.566787 7.719451 48 H 6.080838 6.860942 4.186658 11.334680 6.941876 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335096 1.553700 0.000000 14 C 4.762322 2.551282 1.564317 0.000000 15 C 5.832576 3.921635 2.558869 1.535385 0.000000 16 C 5.436234 2.965919 2.521943 1.506184 2.487807 17 C 7.210465 4.769492 4.812013 3.916855 4.687009 18 C 6.649005 4.351990 4.261483 3.669980 4.361586 19 C 10.301099 8.900553 8.905049 8.915009 9.277721 20 C 7.345696 5.317491 5.269167 4.933205 5.495999 21 C 8.312595 6.334384 6.497514 6.138737 6.788642 22 C 9.181144 7.409006 7.561983 7.335796 7.902974 23 C 9.185212 7.608958 7.601136 7.532391 7.942922 24 C 8.317298 6.786425 6.583951 6.592451 6.877434 25 C 7.354890 5.599143 5.334741 5.232552 5.566772 26 C 3.216513 2.511372 1.526211 2.538030 3.006613 27 C 3.576594 3.563384 2.531937 3.630161 3.686250 28 C 4.216955 4.698305 3.806011 4.781114 4.692918 29 C 4.543126 5.059308 4.349486 5.134545 5.135819 30 C 4.259480 4.380682 3.848672 4.428384 4.669344 31 C 3.604056 3.107272 2.563098 3.124892 3.632415 32 H 3.128628 4.454070 5.201085 6.624726 7.603754 33 H 1.080631 2.860855 3.519152 4.817773 5.829528 34 H 4.300714 2.633933 1.925155 2.514971 3.107350 35 H 4.893993 2.756407 2.167182 1.092589 2.155758 36 H 8.136153 5.727769 5.871025 4.953769 5.687190 37 H 8.550187 6.477328 6.781690 6.302561 7.069235 38 H 10.008888 8.260398 8.517855 8.265950 8.884915 39 H 8.570602 7.253302 6.931640 7.069130 7.214435 40 H 6.821301 5.133891 4.631768 4.609530 4.785529 41 H 3.858020 3.799332 2.721949 3.871916 3.835852 42 H 5.366775 6.103493 5.432283 6.186902 6.105153 43 H 4.927934 5.063777 4.697640 5.102195 5.382966 44 H 2.751258 1.090913 2.188844 2.817115 4.234463 45 H 3.312658 1.090596 2.180968 2.755746 4.191784 46 H 5.995039 4.213048 2.775204 2.167291 1.091778 47 H 6.796081 4.718852 3.511427 2.173519 1.092625 48 H 5.799562 4.243862 2.822630 2.173359 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.226350 1.365919 0.000000 19 C 7.736837 6.615134 5.704504 0.000000 20 C 3.596083 2.537539 1.474780 4.229829 0.000000 21 C 4.716960 3.036170 2.503730 3.720639 1.399604 22 C 5.972819 4.412456 3.775675 2.454074 2.420637 23 C 6.317481 5.203851 4.268394 1.436125 2.793706 24 C 5.537284 4.937707 3.764162 2.455450 2.420116 25 C 4.154428 3.755256 2.486265 3.722423 1.399141 26 C 3.866666 6.242894 5.754615 10.281938 6.760444 27 C 4.885357 7.247032 6.567764 10.532169 7.383074 28 C 6.141410 8.539994 7.921699 11.870703 8.765046 29 C 6.585701 8.989293 8.557570 12.909212 9.551836 30 C 5.872034 8.206544 7.956216 12.714927 9.086098 31 C 4.524478 6.840034 6.597467 11.468003 7.751216 32 H 6.774318 7.957705 7.052848 8.817714 7.121549 33 H 5.701607 7.617241 7.188087 11.214143 8.035733 34 H 2.487044 4.230390 3.210656 7.090618 3.800916 35 H 2.119609 4.263423 4.327895 9.794809 5.699080 36 H 3.490994 1.079659 2.207284 6.609286 2.937686 37 H 4.822139 2.755171 2.728321 4.586177 2.159831 38 H 6.860831 5.079876 4.649975 2.672740 3.404136 39 H 6.179314 5.874403 4.633316 2.675160 3.403460 40 H 3.774513 4.019672 2.683985 4.596743 2.149216 41 H 4.908760 7.154350 6.300349 9.778863 6.929062 42 H 7.651480 10.057420 9.635895 13.929407 10.624372 43 H 6.513396 8.760462 8.651371 13.601936 9.856081 44 H 3.364957 5.100243 4.956934 9.801663 6.065802 45 H 2.568511 3.917439 3.500276 8.041097 4.420096 46 H 2.772265 4.813587 4.207750 8.592700 5.106743 47 H 2.698949 4.504280 4.415973 9.460194 5.607765 48 H 3.440136 5.718223 5.414490 10.252867 6.540415 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408036 1.399150 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013306 9.053770 9.017385 7.926601 6.721358 27 C 8.694425 9.601434 9.366951 8.164395 7.085024 28 C 10.077651 10.985420 10.729352 9.507273 8.451425 29 C 10.826209 11.833627 11.705069 10.538913 9.401790 30 C 10.294997 11.402292 11.435764 10.363529 9.137782 31 C 8.936899 10.068023 10.160354 9.137852 7.880425 32 H 7.866644 8.298103 8.033179 7.295591 6.810057 33 H 9.034986 9.989240 10.047194 9.157488 8.112891 34 H 5.114262 5.997734 5.838546 4.730309 3.554229 35 H 6.792598 8.061645 8.388926 7.537100 6.164109 36 H 2.942411 4.260643 5.270312 5.276434 4.277046 37 H 1.084686 2.134248 3.386451 3.871063 3.400014 38 H 2.148073 1.083980 2.155237 3.405048 3.871686 39 H 3.870662 3.405179 2.154723 1.084021 2.148197 40 H 3.393441 3.871321 3.392271 2.143895 1.083594 41 H 8.259338 9.051482 8.684932 7.429827 6.452122 42 H 11.904633 12.901139 12.745093 11.559576 10.443995 43 H 11.017337 12.176785 12.294161 11.268745 10.010389 44 H 7.000473 8.154897 8.480536 7.728947 6.503496 45 H 5.335795 6.428216 6.731644 6.032308 4.856112 46 H 6.466357 7.451955 7.321394 6.159007 4.928291 47 H 6.815318 7.970024 8.110117 7.133929 5.819060 48 H 7.846076 8.947766 8.940624 7.825865 6.543805 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385612 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786107 2.382125 1.390362 0.000000 31 C 1.394683 2.379187 2.721812 2.393474 1.384086 32 H 5.593514 5.534267 6.330375 7.105519 7.152791 33 H 3.019881 3.470097 3.845262 3.858415 3.447643 34 H 3.197826 3.606705 4.991611 5.875738 5.636248 35 H 2.754182 4.036335 4.995215 5.050259 4.094285 36 H 7.295982 8.321811 9.609478 10.027803 9.200215 37 H 8.305006 9.126316 10.494325 11.127821 10.472440 38 H 10.023792 10.615949 12.000475 12.818228 12.341224 39 H 8.158915 8.213320 9.504396 10.629339 10.594940 40 H 5.918683 6.168215 7.513346 8.513065 8.340025 41 H 2.144867 1.081634 2.146936 3.403001 3.867633 42 H 3.906733 3.403309 2.146101 1.083175 2.163145 43 H 3.409242 3.869079 3.379065 2.163221 1.083492 44 H 2.740164 3.975934 4.908995 4.966043 4.040674 45 H 3.460736 4.470268 5.690234 6.117316 5.424878 46 H 3.333250 3.681754 4.779017 5.486119 5.257853 47 H 4.013771 4.746869 5.674733 6.000388 5.437267 48 H 2.671072 3.207112 3.963393 4.282219 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445874 0.000000 33 H 2.996548 4.159737 0.000000 34 H 4.437076 4.940072 4.869768 0.000000 35 H 2.818411 7.125868 4.747604 3.513645 0.000000 36 H 7.836492 8.765836 8.550623 5.269065 5.208823 37 H 9.093149 8.317833 9.209889 5.642245 6.802785 38 H 10.992852 9.038427 10.823337 7.017080 8.929161 39 H 9.444526 7.353289 9.433234 5.014747 8.076501 40 H 7.139910 6.469363 7.535176 2.781845 5.624304 41 H 3.366510 5.177300 4.033083 3.162790 4.519477 42 H 3.386876 7.870549 4.620549 6.928488 6.058377 43 H 2.134828 7.948831 3.989439 6.558163 4.566270 44 H 2.807670 5.157423 2.724621 3.622835 2.577272 45 H 4.108360 4.585939 3.808656 2.526569 3.065625 46 H 4.264113 7.361896 6.146460 2.675875 3.060783 47 H 4.441058 8.569685 6.762654 3.925028 2.517509 48 H 3.087259 7.837938 5.632313 3.766541 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338977 0.000000 38 H 4.728234 2.460344 0.000000 39 H 6.286915 4.955022 4.298848 0.000000 40 H 4.741807 4.295188 4.955271 2.475052 0.000000 41 H 8.230061 8.803037 10.088273 7.376212 5.490875 42 H 11.091929 12.210974 13.890049 11.609760 9.535744 43 H 9.704477 11.110523 13.083618 11.552997 9.254605 44 H 5.990899 6.998088 8.950469 8.256207 6.085225 45 H 4.823667 5.433529 7.239387 6.611034 4.565671 46 H 5.825009 6.905061 8.480467 6.379227 4.037568 47 H 5.396778 7.009235 8.906462 7.543361 5.144515 48 H 6.716264 8.127413 9.939416 8.087604 5.699707 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950672 2.521465 0.000000 44 H 4.457440 5.962390 4.521240 0.000000 45 H 4.539022 7.172118 6.078904 1.773607 0.000000 46 H 3.520206 6.447714 6.092971 4.761690 4.400318 47 H 4.914636 6.921827 6.018936 4.921158 4.846942 48 H 3.562713 5.185067 4.589836 4.430073 4.751000 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329313 0.0729435 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989578564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565080195 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000095 0.000017 -0.000002 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 3096 767. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2227 1145. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000637 -0.000000169 -0.000000455 2 9 -0.000000420 0.000000728 0.000000561 3 9 -0.000000463 0.000000785 0.000000255 4 8 0.000000848 0.000001324 0.000001637 5 7 -0.000002087 0.000000787 0.000002919 6 7 0.000001116 -0.000002167 -0.000001491 7 7 0.000000330 0.000000284 0.000002054 8 7 0.000000680 -0.000000453 -0.000000777 9 7 0.000000242 -0.000001612 -0.000000937 10 6 0.000000950 0.000001759 0.000000485 11 6 0.000001169 -0.000002577 -0.000001788 12 6 0.000000942 0.000001877 0.000000118 13 6 -0.000000604 -0.000001174 0.000001636 14 6 0.000000919 0.000002180 0.000000208 15 6 -0.000002260 -0.000000301 -0.000001111 16 6 -0.000002815 0.000001538 0.000000813 17 6 0.000000677 0.000000547 -0.000000174 18 6 0.000000164 -0.000001126 -0.000000040 19 6 -0.000001366 -0.000001909 -0.000001650 20 6 -0.000000612 -0.000000328 -0.000001195 21 6 -0.000000047 -0.000001358 0.000000832 22 6 -0.000001346 -0.000000560 -0.000000423 23 6 0.000001442 -0.000001683 -0.000000215 24 6 -0.000000685 -0.000000802 -0.000001469 25 6 0.000001278 -0.000001054 -0.000001049 26 6 0.000000672 0.000000660 -0.000000968 27 6 -0.000000334 0.000000232 0.000000703 28 6 0.000000221 0.000001412 -0.000000510 29 6 -0.000000266 0.000000777 0.000000264 30 6 -0.000000138 0.000001123 0.000001116 31 6 0.000000528 0.000001832 -0.000000659 32 1 0.000000414 -0.000000731 0.000000625 33 1 0.000000850 0.000000562 0.000000961 34 1 0.000000034 -0.000000541 -0.000000954 35 1 0.000000012 0.000000554 0.000000471 36 1 -0.000000207 -0.000000111 -0.000000475 37 1 0.000000394 -0.000001055 -0.000000083 38 1 -0.000000059 -0.000001406 -0.000000396 39 1 0.000000048 -0.000001101 -0.000001055 40 1 -0.000000056 -0.000000691 -0.000000225 41 1 -0.000000168 0.000000559 0.000000191 42 1 0.000000075 0.000001356 0.000000576 43 1 -0.000000029 0.000001403 0.000000958 44 1 0.000000318 -0.000000214 0.000001363 45 1 -0.000000217 -0.000000931 0.000000084 46 1 0.000000405 0.000000351 -0.000000184 47 1 0.000000398 0.000001002 -0.000000389 48 1 -0.000000310 0.000000422 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002919 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002247 RMS 0.000000476 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= -8.06D-10 DEPred=-9.22D-10 R= 8.74D-01 Trust test= 8.74D-01 RLast= 3.17D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00227 0.00287 0.00320 0.00539 0.00856 Eigenvalues --- 0.00939 0.01100 0.01362 0.01500 0.01624 Eigenvalues --- 0.01796 0.01856 0.01984 0.02102 0.02105 Eigenvalues --- 0.02156 0.02163 0.02192 0.02192 0.02204 Eigenvalues --- 0.02214 0.02217 0.02220 0.02231 0.02243 Eigenvalues --- 0.02253 0.02270 0.02275 0.02291 0.02380 Eigenvalues --- 0.02434 0.02475 0.02506 0.02964 0.03559 Eigenvalues --- 0.04439 0.04723 0.04820 0.05088 0.05487 Eigenvalues --- 0.05580 0.05633 0.05872 0.06295 0.06389 Eigenvalues --- 0.06939 0.08089 0.08152 0.09553 0.12750 Eigenvalues --- 0.15646 0.15759 0.15894 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16033 0.16230 0.16501 0.17099 Eigenvalues --- 0.18672 0.19068 0.20605 0.22026 0.22339 Eigenvalues --- 0.22770 0.22967 0.23259 0.23469 0.23871 Eigenvalues --- 0.24148 0.24612 0.24684 0.24984 0.24989 Eigenvalues --- 0.24998 0.25084 0.25260 0.25908 0.26188 Eigenvalues --- 0.26729 0.27942 0.29094 0.29300 0.30608 Eigenvalues --- 0.31013 0.32966 0.34495 0.34516 0.34584 Eigenvalues --- 0.34660 0.34713 0.34803 0.34969 0.35347 Eigenvalues --- 0.35450 0.35505 0.35548 0.35567 0.35595 Eigenvalues --- 0.35615 0.35805 0.35943 0.36083 0.36497 Eigenvalues --- 0.37212 0.39726 0.40253 0.42062 0.42578 Eigenvalues --- 0.43106 0.43413 0.44682 0.45859 0.46707 Eigenvalues --- 0.46795 0.47022 0.47134 0.47563 0.47702 Eigenvalues --- 0.47836 0.48226 0.49672 0.50135 0.52212 Eigenvalues --- 0.52784 0.53468 0.53939 0.56149 0.59695 Eigenvalues --- 0.64305 0.67304 1.28385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.37387569D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80511 0.20421 -0.01139 0.00584 -0.00377 Iteration 1 RMS(Cart)= 0.00003802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 0.00000 0.00000 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00001 0.00001 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 -0.00001 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90601 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91803 0.00000 0.00000 0.00000 0.00000 1.91803 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89864 A21 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91666 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0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14383 0.00000 -0.00001 0.00000 -0.00001 3.14382 D1 -0.00065 0.00000 0.00001 0.00000 0.00000 -0.00064 D2 3.12913 0.00000 0.00000 -0.00001 -0.00001 3.12912 D3 0.00840 0.00000 -0.00001 0.00000 0.00000 0.00840 D4 -3.11023 0.00000 0.00000 0.00000 0.00000 -3.11023 D5 1.21042 0.00000 0.00001 0.00002 0.00003 1.21045 D6 -0.90700 0.00000 0.00000 0.00003 0.00003 -0.90697 D7 -3.00552 0.00000 0.00000 0.00002 0.00003 -3.00550 D8 0.00665 0.00000 0.00001 0.00002 0.00003 0.00667 D9 3.08190 0.00000 0.00002 -0.00001 0.00001 3.08191 D10 -0.00842 0.00000 -0.00001 -0.00001 -0.00003 -0.00845 D11 3.13699 0.00000 0.00000 -0.00001 -0.00001 3.13698 D12 -3.07602 0.00000 -0.00002 0.00002 0.00000 -3.07602 D13 0.06939 0.00000 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0.00000 0.00000 2.03796 D51 -1.06742 0.00000 0.00000 0.00000 0.00000 -1.06742 D52 -2.13563 0.00000 0.00000 0.00000 0.00000 -2.13563 D53 1.04218 0.00000 0.00000 0.00000 0.00000 1.04218 D54 1.00223 0.00000 0.00000 -0.00002 -0.00002 1.00221 D55 3.10029 0.00000 0.00000 -0.00002 -0.00002 3.10027 D56 -1.08979 0.00000 0.00000 -0.00001 -0.00001 -1.08980 D57 -1.13639 0.00000 0.00000 -0.00001 -0.00001 -1.13640 D58 0.96167 0.00000 0.00000 -0.00001 -0.00002 0.96165 D59 3.05478 0.00000 0.00000 -0.00001 -0.00001 3.05477 D60 3.07979 0.00000 0.00000 -0.00001 -0.00001 3.07978 D61 -1.10533 0.00000 0.00000 -0.00001 -0.00001 -1.10535 D62 0.98778 0.00000 0.00000 -0.00001 -0.00001 0.98777 D63 2.36334 0.00000 0.00001 -0.00004 -0.00003 2.36331 D64 -0.79125 0.00000 0.00001 -0.00005 -0.00004 -0.79129 D65 -1.77242 0.00000 0.00001 -0.00004 -0.00003 -1.77245 D66 1.35618 0.00000 0.00001 -0.00005 -0.00004 1.35614 D67 0.30347 0.00000 0.00001 -0.00004 -0.00003 0.30344 D68 -2.85112 0.00000 0.00001 -0.00005 -0.00004 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0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02494 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10458 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13261 0.00000 0.00000 -0.00001 -0.00001 -3.13261 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14067 0.00000 0.00000 0.00001 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00001 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13230 0.00000 0.00000 0.00001 0.00001 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.364500D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988503 7.925137 6.666734 2 9 0 -2.032097 10.800142 2.837391 3 9 0 2.387646 9.510193 -0.021463 4 8 0 1.075922 8.398670 4.442589 5 7 0 1.120332 11.153805 5.092942 6 7 0 2.125827 10.890885 5.957451 7 7 0 2.739706 12.499724 4.489656 8 7 0 -0.505150 7.357794 6.483471 9 7 0 3.779299 4.284803 11.994663 10 6 0 3.068387 11.722535 5.555515 11 6 0 1.508176 12.107805 4.225985 12 6 0 -0.107248 10.392657 5.135207 13 6 0 -0.066049 9.168004 4.179957 14 6 0 -1.360488 8.308912 4.362924 15 6 0 -1.357668 7.090928 3.428088 16 6 0 -1.491103 7.853066 5.792516 17 6 0 -2.205366 7.240688 8.035363 18 6 0 -0.886386 7.012503 7.763406 19 6 0 2.992999 4.750026 11.280928 20 6 0 0.113069 6.438018 8.683207 21 6 0 -0.104020 6.415811 10.065695 22 6 0 0.834639 5.860928 10.920570 23 6 0 2.016598 5.324473 10.398258 24 6 0 2.249122 5.351180 9.019403 25 6 0 1.301597 5.904871 8.172564 26 6 0 0.048618 9.657475 2.738918 27 6 0 1.174559 9.344578 1.979860 28 6 0 1.292229 9.826404 0.686060 29 6 0 0.322369 10.622804 0.099426 30 6 0 -0.806481 10.941950 0.845716 31 6 0 -0.921987 10.458229 2.137369 32 1 0 4.026214 11.775166 6.052771 33 1 0 0.868591 12.478582 3.437811 34 1 0 0.945634 7.984828 5.312579 35 1 0 -2.220451 8.939487 4.125039 36 1 0 -2.753219 7.027890 8.941033 37 1 0 -1.004598 6.851885 10.484433 38 1 0 0.662307 5.848956 11.990698 39 1 0 3.167220 4.937531 8.618041 40 1 0 1.476091 5.923136 7.103269 41 1 0 1.956091 8.733279 2.410502 42 1 0 0.450894 10.983034 -0.913976 43 1 0 -1.596999 11.561124 0.438702 44 1 0 -0.943540 11.046077 4.882725 45 1 0 -0.223645 10.055642 6.165873 46 1 0 -0.469847 6.482131 3.610075 47 1 0 -2.246588 6.478262 3.596281 48 1 0 -1.352066 7.410998 2.383735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883056 0.000000 3 F 8.726246 5.419515 0.000000 4 O 4.657318 4.243054 4.783708 0.000000 5 N 5.457440 3.892351 5.519482 2.831201 0.000000 6 N 5.954420 5.199167 6.141846 3.099717 1.351859 7 N 7.647149 5.328100 5.423231 4.425950 2.190393 8 N 2.553920 5.241681 7.437423 2.783597 4.357231 9 N 9.351042 12.652177 13.176824 9.014764 10.093911 10 C 7.234705 5.852686 6.038257 4.031947 2.081428 11 C 6.608487 4.021406 5.055875 3.740514 1.346163 12 C 4.090948 3.025070 5.796076 2.419834 1.445021 13 C 4.033549 2.886469 4.877463 1.401766 2.486855 14 C 2.846973 2.997421 5.891896 2.439364 3.844582 15 C 3.720800 3.816025 5.637342 2.943087 5.041745 16 C 1.735413 4.208407 7.182835 2.951204 4.266601 17 C 1.718988 6.302274 9.547716 5.001581 5.918666 18 C 2.540568 6.318583 8.806926 4.098773 5.320591 19 C 8.194540 11.539012 12.278831 7.984401 9.099804 20 C 3.987159 7.602857 9.507011 4.770124 6.011924 21 C 4.706511 8.671114 10.841327 6.078101 6.976812 22 C 6.080501 9.897060 11.638603 6.961508 7.877653 23 C 6.763044 10.175539 11.235147 6.767980 7.932893 24 C 6.292298 9.286403 9.952580 5.622350 7.096599 25 C 4.975335 7.971277 9.017757 4.492514 6.088369 26 C 5.258597 2.375870 3.621112 2.354238 2.988143 27 C 6.427495 3.624454 2.346125 2.639982 3.601044 28 C 7.596575 4.077688 1.341833 4.024516 4.605665 29 C 7.833825 3.615441 2.349018 4.937376 5.084674 30 C 6.909893 2.342864 3.606158 4.790533 4.668663 31 C 5.585893 1.356200 4.063619 3.680688 3.659277 32 H 8.025330 6.927660 6.686654 4.764204 3.122741 33 H 6.785056 3.404651 4.804731 4.206929 2.134916 34 H 4.161098 4.787424 5.732202 0.972174 3.181379 35 H 2.842362 2.270584 6.225251 3.355503 4.123212 36 H 2.456185 7.211404 10.626225 6.064434 6.843638 37 H 4.434250 8.667279 11.355517 6.574571 7.217342 38 H 6.781116 10.749747 12.675704 7.977848 8.713796 39 H 7.115217 9.737506 9.806019 5.812694 7.433582 40 H 4.912348 7.368193 8.028681 3.656175 5.614969 41 H 6.574011 4.512184 2.589264 2.239651 3.708493 42 H 8.868334 4.502383 2.591688 5.980166 6.046517 43 H 7.344731 2.553843 4.505049 5.759925 5.404789 44 H 4.135799 2.329985 6.124280 3.358678 2.077346 45 H 3.526238 3.860514 6.737914 2.721055 2.040446 46 H 4.215336 4.656488 5.524716 2.599154 5.152873 47 H 3.474416 4.393241 6.614893 3.929794 5.952886 48 H 4.613713 3.486336 4.917016 3.333092 5.240340 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436380 6.398736 0.000000 9 N 9.100671 11.175456 7.627123 0.000000 10 C 1.319702 1.359452 5.716837 9.863461 0.000000 11 C 2.204623 1.319010 5.631370 11.256541 2.085747 12 C 2.431242 3.600224 3.344627 9.973126 3.468413 13 C 3.306376 4.366753 2.962405 9.985087 4.271121 14 C 4.622066 5.864346 2.476479 10.042624 5.717520 15 C 5.742133 6.868077 3.183296 10.375402 6.750385 16 C 4.726281 6.417836 1.301852 8.886859 5.984807 17 C 6.033316 8.042590 2.304955 7.760768 7.351808 18 C 5.232280 7.346808 1.379421 6.863854 6.534479 19 C 8.173221 10.307442 6.484835 1.159360 9.022301 20 C 5.595442 7.824920 2.463133 5.389184 6.814872 21 C 6.471180 8.728859 3.725663 4.831384 7.652921 22 C 7.183327 9.437137 4.870677 3.508399 8.254204 23 C 7.121632 9.323020 5.081256 2.595483 8.092812 24 C 6.330805 8.477085 4.247760 3.511520 7.298210 25 C 5.517828 7.689217 2.868511 4.834466 6.619343 26 C 4.024307 4.287822 4.429093 11.333684 4.617000 27 C 4.372322 4.324778 5.201081 11.518779 4.693247 28 C 5.442019 4.869206 6.552449 12.836641 5.519206 29 C 6.135209 5.351679 7.218110 13.914642 6.206362 30 C 5.893290 5.317932 6.687395 13.771201 6.148668 31 C 4.906056 4.807177 5.354910 12.545099 5.404190 32 H 2.098216 2.150214 6.342865 9.564130 1.080494 33 H 3.232648 2.146601 6.114383 12.199588 3.145693 34 H 3.202168 4.927492 1.966961 8.146783 4.305293 35 H 5.104490 6.116485 3.317561 10.935907 6.145195 36 H 6.901419 8.940243 3.346978 7.715112 8.209294 37 H 6.826906 9.047389 4.063630 5.635279 8.037828 38 H 7.997687 10.237867 5.828301 3.487439 9.038790 39 H 6.603459 8.626303 4.888800 3.493175 7.444804 40 H 5.139415 7.188825 2.523432 5.649304 6.209989 41 H 4.155108 4.372990 4.953660 10.722367 4.479281 42 H 7.073217 6.061208 8.293287 14.919032 7.018008 43 H 6.690684 6.008179 7.443074 14.676160 6.926302 44 H 3.255785 3.979182 4.044503 10.890349 4.123809 45 H 2.502217 4.191025 2.731025 9.126934 3.740126 46 H 5.628926 6.876504 3.004070 9.653227 6.615562 47 H 6.645629 7.868879 3.484545 10.566711 7.719453 48 H 6.080855 6.860950 4.186638 11.334634 6.941898 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335077 1.553697 0.000000 14 C 4.762308 2.551279 1.564317 0.000000 15 C 5.832561 3.921635 2.558873 1.535386 0.000000 16 C 5.436222 2.965912 2.521941 1.506183 2.487806 17 C 7.210451 4.769478 4.812004 3.916853 4.687004 18 C 6.649014 4.352003 4.261484 3.669977 4.361564 19 C 10.301157 8.900601 8.905060 8.915004 9.277673 20 C 7.345723 5.317519 5.269171 4.933200 5.495966 21 C 8.312652 6.334431 6.497531 6.138741 6.788612 22 C 9.181209 7.409058 7.562001 7.335798 7.902937 23 C 9.185263 7.609002 7.601146 7.532387 7.942878 24 C 8.317322 6.786453 6.583950 6.592440 6.877388 25 C 7.354901 5.599161 5.334735 5.232540 5.566730 26 C 3.216488 2.511372 1.526212 2.538030 3.006620 27 C 3.576563 3.563385 2.531939 3.630161 3.686256 28 C 4.216929 4.698308 3.806013 4.781111 4.692921 29 C 4.543111 5.059312 4.349488 5.134542 5.135822 30 C 4.259468 4.380683 3.848673 4.428381 4.669349 31 C 3.604041 3.107272 2.563100 3.124891 3.632422 32 H 3.128628 4.454073 5.201091 6.624731 7.603765 33 H 1.080631 2.860857 3.519128 4.817756 5.829506 34 H 4.300707 2.633944 1.925160 2.514971 3.107341 35 H 4.893986 2.756406 2.167184 1.092589 2.155761 36 H 8.136136 5.727751 5.871014 4.953766 5.687187 37 H 8.550258 6.477385 6.781718 6.302575 7.069215 38 H 10.008969 8.260459 8.517878 8.265955 8.884880 39 H 8.570614 7.253321 6.931632 7.069114 7.214385 40 H 6.821285 5.133891 4.631750 4.609512 4.785487 41 H 3.857983 3.799332 2.721950 3.871917 3.835857 42 H 5.366763 6.103498 5.432285 6.186898 6.105154 43 H 4.927929 5.063777 4.697641 5.102190 5.382970 44 H 2.751270 1.090913 2.188843 2.817111 4.234463 45 H 3.312664 1.090596 2.180963 2.755741 4.191779 46 H 5.995009 4.213041 2.775199 2.167291 1.091778 47 H 6.796068 4.718852 3.511430 2.173521 1.092624 48 H 5.799558 4.243874 2.822645 2.173364 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226351 1.365920 0.000000 19 C 7.736840 6.615141 5.704506 0.000000 20 C 3.596085 2.537543 1.474781 4.229830 0.000000 21 C 4.716966 3.036170 2.503732 3.720639 1.399605 22 C 5.972825 4.412458 3.775677 2.454075 2.420638 23 C 6.317485 5.203858 4.268397 1.436125 2.793708 24 C 5.537284 4.937716 3.764164 2.455450 2.420117 25 C 4.154428 3.755266 2.486268 3.722423 1.399142 26 C 3.866664 6.242887 5.754615 10.281944 6.760446 27 C 4.885357 7.247025 6.567761 10.532165 7.383070 28 C 6.141409 8.539987 7.921695 11.870698 8.765041 29 C 6.585697 8.989286 8.557568 12.909213 9.551835 30 C 5.872030 8.206537 7.956216 12.714936 9.086101 31 C 4.524474 6.840028 6.597469 11.468015 7.751222 32 H 6.774319 7.957686 7.052863 8.817808 7.121590 33 H 5.701596 7.617233 7.188097 11.214195 8.035759 34 H 2.487045 4.230379 3.210650 7.090616 3.800911 35 H 2.119608 4.263424 4.327899 9.794814 5.699084 36 H 3.490990 1.079658 2.207284 6.609296 2.937691 37 H 4.822151 2.755168 2.728325 4.586175 2.159833 38 H 6.860838 5.079876 4.649977 2.672742 3.404137 39 H 6.179314 5.874414 4.633318 2.675160 3.403461 40 H 3.774512 4.019685 2.683990 4.596741 2.149218 41 H 4.908762 7.154343 6.300344 9.778851 6.929054 42 H 7.651476 10.057413 9.635891 13.929406 10.624369 43 H 6.513389 8.760454 8.651371 13.601949 9.856086 44 H 3.364947 5.100228 4.956946 9.801714 6.065831 45 H 2.568500 3.917420 3.500290 8.041153 4.420130 46 H 2.772268 4.813586 4.207726 8.592640 5.106702 47 H 2.698942 4.504270 4.415937 9.460120 5.607711 48 H 3.440137 5.718219 5.414473 10.252824 6.540387 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013323 9.053785 9.017391 7.926593 6.721347 27 C 8.694433 9.601441 9.366948 8.164379 7.085006 28 C 10.077659 10.985427 10.729347 9.507254 8.451406 29 C 10.826224 11.833641 11.705070 10.538899 9.401774 30 C 10.295018 11.402313 11.435772 10.363521 9.137771 31 C 8.936922 10.068046 10.160366 9.137849 7.880418 32 H 7.866706 8.298182 8.033259 7.295653 6.810097 33 H 9.035044 9.989304 10.047240 9.157505 8.112895 34 H 5.114264 5.997736 5.838543 4.730299 3.554215 35 H 6.792615 8.061659 8.388933 7.537097 6.164104 36 H 2.942407 4.260644 5.270321 5.276448 4.277060 37 H 1.084686 2.134245 3.386450 3.871062 3.400016 38 H 2.148073 1.083981 2.155238 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393442 3.871321 3.392271 2.143894 1.083593 41 H 8.259340 9.051482 8.684922 7.429807 6.452102 42 H 11.904647 12.901152 12.745093 11.559560 10.443977 43 H 11.017361 12.176809 12.294172 11.268739 10.010379 44 H 7.000524 8.154954 8.480583 7.728975 6.503513 45 H 5.335849 6.428276 6.731696 6.032344 4.856138 46 H 6.466317 7.451907 7.321340 6.158950 4.928240 47 H 6.815264 7.969961 8.110048 7.133861 5.819000 48 H 7.846052 8.947735 8.940586 7.825823 6.543768 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385612 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382125 1.390363 0.000000 31 C 1.394684 2.379188 2.721811 2.393474 1.384086 32 H 5.593524 5.534284 6.330398 7.105542 7.152805 33 H 3.019843 3.470045 3.845211 3.858378 3.447616 34 H 3.197830 3.606708 4.991614 5.875742 5.636252 35 H 2.754181 4.036334 4.995211 5.050253 4.094280 36 H 7.295974 8.321804 9.609470 10.027795 9.200207 37 H 8.305034 9.126336 10.494346 11.127850 10.472475 38 H 10.023814 10.615962 12.000489 12.818250 12.341253 39 H 8.158899 8.213295 9.504367 10.629314 10.594922 40 H 5.918659 6.168185 7.513313 8.513035 8.339999 41 H 2.144866 1.081634 2.146937 3.403002 3.867633 42 H 3.906734 3.403309 2.146101 1.083175 2.163145 43 H 3.409242 3.869080 3.379065 2.163222 1.083493 44 H 2.740165 3.975937 4.908999 4.966049 4.040677 45 H 3.460735 4.470268 5.690236 6.117319 5.424879 46 H 3.333246 3.681749 4.779010 5.486113 5.257850 47 H 4.013782 4.746877 5.674741 6.000398 5.437281 48 H 2.671092 3.207130 3.963406 4.282231 3.889831 31 32 33 34 35 31 C 0.000000 32 H 6.445882 0.000000 33 H 2.996522 4.159736 0.000000 34 H 4.437081 4.940093 4.869755 0.000000 35 H 2.818408 7.125872 4.747595 3.513648 0.000000 36 H 7.836484 8.765808 8.550614 5.269053 5.208823 37 H 9.093185 8.317896 9.209964 5.642255 6.802813 38 H 10.992883 9.038518 10.823418 7.017086 8.929180 39 H 9.444513 7.353348 9.433236 5.014732 8.076492 40 H 7.139889 6.469383 7.535151 2.781821 5.624291 41 H 3.366510 5.177317 4.033028 3.162792 4.519477 42 H 3.386876 7.870575 4.620517 6.928491 6.058370 43 H 2.134828 7.948844 3.989425 6.558168 4.566263 44 H 2.807670 5.157425 2.724640 3.622845 2.577269 45 H 4.108358 4.585941 3.808667 2.526578 3.065623 46 H 4.264112 7.361898 6.146423 2.675856 3.060784 47 H 4.441074 8.569690 6.762640 3.925011 2.517518 48 H 3.087277 7.837964 5.632299 3.766542 2.474371 36 37 38 39 40 36 H 0.000000 37 H 2.338960 0.000000 38 H 4.728230 2.460340 0.000000 39 H 6.286933 4.955022 4.298849 0.000000 40 H 4.741826 4.295191 4.955271 2.475050 0.000000 41 H 8.230054 8.803050 10.088278 7.376183 5.490844 42 H 11.091921 12.211002 13.890070 11.609732 9.535712 43 H 9.704468 11.110562 13.083652 11.552981 9.254580 44 H 5.990879 6.998150 8.950536 8.256227 6.085224 45 H 4.823644 5.433590 7.239454 6.611063 4.565678 46 H 5.825011 6.905032 8.480420 6.379167 4.037518 47 H 5.396771 7.009191 8.906398 7.543291 5.144460 48 H 6.716261 8.127401 9.939387 8.087556 5.699667 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521466 0.000000 44 H 4.457442 5.962396 4.521242 0.000000 45 H 4.539021 7.172121 6.078904 1.773607 0.000000 46 H 3.520201 6.447707 6.092967 4.761683 4.400307 47 H 4.914641 6.921836 6.018951 4.921160 4.846933 48 H 3.562731 5.185075 4.589847 4.430084 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329313 0.0729432 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985660808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561161903 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000083 0.000014 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2607 2487. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000233 -0.000000183 0.000000040 2 9 -0.000000373 0.000001116 0.000000714 3 9 -0.000000634 0.000000993 0.000000491 4 8 -0.000000233 0.000001103 0.000000029 5 7 0.000000591 -0.000001028 0.000001266 6 7 -0.000000486 -0.000000002 0.000001275 7 7 -0.000000129 -0.000000143 0.000001210 8 7 0.000000910 -0.000000220 -0.000000408 9 7 0.000000218 -0.000002008 -0.000000777 10 6 0.000000855 -0.000000333 -0.000000683 11 6 0.000000533 0.000000485 -0.000000358 12 6 0.000000885 0.000001763 0.000000277 13 6 -0.000000131 -0.000001416 0.000001114 14 6 0.000000651 0.000001681 0.000000007 15 6 -0.000001157 0.000000133 -0.000000776 16 6 -0.000001746 0.000000242 -0.000000044 17 6 0.000000503 -0.000000169 0.000000409 18 6 -0.000000434 -0.000000608 -0.000000154 19 6 -0.000001083 -0.000001267 -0.000001704 20 6 -0.000000505 -0.000000374 -0.000000973 21 6 0.000000003 -0.000001145 0.000000302 22 6 -0.000000870 -0.000000815 -0.000000391 23 6 0.000000891 -0.000001744 -0.000000447 24 6 -0.000000332 -0.000000977 -0.000001104 25 6 0.000000316 -0.000000741 -0.000000794 26 6 0.000000611 0.000000341 -0.000000431 27 6 -0.000000706 0.000000487 0.000000705 28 6 0.000000643 0.000000913 -0.000000995 29 6 -0.000000209 0.000001076 0.000000781 30 6 -0.000000177 0.000001161 0.000000812 31 6 0.000000449 0.000000856 -0.000000464 32 1 0.000000334 -0.000000819 0.000000654 33 1 0.000000610 0.000000447 0.000000966 34 1 -0.000000554 -0.000000225 -0.000000853 35 1 0.000000386 0.000000568 0.000000216 36 1 -0.000000252 -0.000000122 -0.000000218 37 1 0.000000212 -0.000000974 -0.000000255 38 1 -0.000000010 -0.000001423 -0.000000573 39 1 -0.000000196 -0.000001051 -0.000000989 40 1 -0.000000181 -0.000000606 -0.000000514 41 1 -0.000000053 0.000000373 0.000000139 42 1 0.000000098 0.000001352 0.000000485 43 1 0.000000117 0.000001348 0.000000913 44 1 0.000000509 0.000000122 0.000001364 45 1 0.000000139 -0.000000481 0.000000217 46 1 0.000000065 0.000000453 -0.000000166 47 1 0.000000035 0.000000979 -0.000000245 48 1 -0.000000344 0.000000881 -0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002008 RMS 0.000000756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001071 RMS 0.000000266 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.81D-10 DEPred=-2.36D-10 R= 7.67D-01 Trust test= 7.67D-01 RLast= 1.67D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00233 0.00291 0.00295 0.00475 0.00793 Eigenvalues --- 0.00919 0.01103 0.01331 0.01550 0.01625 Eigenvalues --- 0.01796 0.01864 0.01996 0.02097 0.02104 Eigenvalues --- 0.02156 0.02163 0.02191 0.02192 0.02201 Eigenvalues --- 0.02211 0.02217 0.02221 0.02234 0.02243 Eigenvalues --- 0.02251 0.02271 0.02274 0.02294 0.02377 Eigenvalues --- 0.02468 0.02478 0.02591 0.02973 0.03626 Eigenvalues --- 0.04458 0.04814 0.05009 0.05384 0.05495 Eigenvalues --- 0.05562 0.05629 0.05876 0.06265 0.06381 Eigenvalues --- 0.06981 0.08093 0.08262 0.09534 0.12731 Eigenvalues --- 0.15297 0.15710 0.15918 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16016 0.16040 0.16156 0.16679 0.17069 Eigenvalues --- 0.18399 0.19106 0.20399 0.22020 0.22359 Eigenvalues --- 0.22864 0.22968 0.23435 0.23479 0.23912 Eigenvalues --- 0.24248 0.24601 0.24653 0.24968 0.24996 Eigenvalues --- 0.25002 0.25126 0.25261 0.25902 0.26177 Eigenvalues --- 0.27573 0.28454 0.29094 0.29704 0.30286 Eigenvalues --- 0.31108 0.33001 0.34476 0.34556 0.34583 Eigenvalues --- 0.34670 0.34734 0.34842 0.34966 0.35410 Eigenvalues --- 0.35483 0.35505 0.35540 0.35572 0.35611 Eigenvalues --- 0.35626 0.35809 0.35918 0.36108 0.36492 Eigenvalues --- 0.37110 0.39829 0.40295 0.42057 0.42587 Eigenvalues --- 0.43153 0.43421 0.45835 0.45925 0.46693 Eigenvalues --- 0.46803 0.47067 0.47220 0.47314 0.47709 Eigenvalues --- 0.47874 0.48223 0.49244 0.50647 0.52260 Eigenvalues --- 0.52686 0.53478 0.53946 0.56201 0.59671 Eigenvalues --- 0.64488 0.67743 1.28551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.30252459D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.12968 -0.10287 -0.02196 -0.01471 0.00986 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 3.27946 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91803 0.00000 0.00000 -0.00001 -0.00001 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91666 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0.00000 3.10459 D107 -3.13261 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13866 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.559412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925163 6.666750 2 9 0 -2.032096 10.800156 2.837368 3 9 0 2.387653 9.510145 -0.021449 4 8 0 1.075911 8.398687 4.442605 5 7 0 1.120321 11.153816 5.092954 6 7 0 2.125799 10.890911 5.957488 7 7 0 2.739715 12.499707 4.489662 8 7 0 -0.505162 7.357800 6.483469 9 7 0 3.779320 4.284795 11.994628 10 6 0 3.068375 11.722537 5.555541 11 6 0 1.508187 12.107790 4.225978 12 6 0 -0.107262 10.392673 5.135213 13 6 0 -0.066061 9.168017 4.179965 14 6 0 -1.360499 8.308925 4.362929 15 6 0 -1.357672 7.090937 3.428097 16 6 0 -1.491117 7.853079 5.792521 17 6 0 -2.205365 7.240712 8.035375 18 6 0 -0.886390 7.012512 7.763407 19 6 0 2.993015 4.750017 11.280899 20 6 0 0.113070 6.438021 8.683200 21 6 0 -0.104025 6.415779 10.065687 22 6 0 0.834638 5.860893 10.920556 23 6 0 2.016609 5.324469 10.398238 24 6 0 2.249139 5.351210 9.019384 25 6 0 1.301610 5.904904 8.172553 26 6 0 0.048614 9.657476 2.738921 27 6 0 1.174556 9.344562 1.979871 28 6 0 1.292236 9.826373 0.686066 29 6 0 0.322384 10.622773 0.099419 30 6 0 -0.806468 10.941935 0.845701 31 6 0 -0.921983 10.458229 2.137357 32 1 0 4.026194 11.775172 6.052812 33 1 0 0.868619 12.478557 3.437786 34 1 0 0.945604 7.984822 5.312581 35 1 0 -2.220462 8.939499 4.125039 36 1 0 -2.753214 7.027925 8.941049 37 1 0 -1.004613 6.851827 10.484432 38 1 0 0.662300 5.848895 11.990682 39 1 0 3.167248 4.937586 8.618018 40 1 0 1.476111 5.923195 7.103259 41 1 0 1.956082 8.733263 2.410525 42 1 0 0.450918 10.982992 -0.913986 43 1 0 -1.596980 11.561111 0.438677 44 1 0 -0.943552 11.046095 4.882731 45 1 0 -0.223663 10.055655 6.165877 46 1 0 -0.469840 6.482154 3.610081 47 1 0 -2.246581 6.478259 3.596301 48 1 0 -1.352082 7.411000 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726241 5.419515 0.000000 4 O 4.657311 4.243058 4.783699 0.000000 5 N 5.457428 3.892362 5.519502 2.831195 0.000000 6 N 5.954398 5.199181 6.141886 3.099728 1.351859 7 N 7.647138 5.328108 5.423242 4.425926 2.190393 8 N 2.553919 5.241697 7.437399 2.783588 4.357231 9 N 9.351046 12.652189 13.176764 9.014743 10.093901 10 C 7.234686 5.852697 6.038284 4.031937 2.081429 11 C 6.608481 4.021412 5.055874 3.740486 1.346163 12 C 4.090941 3.025082 5.796086 2.419831 1.445021 13 C 4.033545 2.886475 4.877462 1.401766 2.486856 14 C 2.846977 2.997433 5.891887 2.439364 3.844582 15 C 3.720811 3.816034 5.637322 2.943088 5.041745 16 C 1.735412 4.208425 7.182824 2.951202 4.266599 17 C 1.718988 6.302296 9.547699 5.001567 5.918650 18 C 2.540569 6.318604 8.806901 4.098760 5.320584 19 C 8.194543 11.539026 12.278776 7.984382 9.099796 20 C 3.987161 7.602875 9.506976 4.770107 6.011917 21 C 4.706513 8.671149 10.841304 6.078094 6.976826 22 C 6.080503 9.897090 11.638572 6.961498 7.877664 23 C 6.763048 10.175555 11.235098 6.767961 7.932885 24 C 6.292303 9.286405 9.952516 5.622321 7.096571 25 C 4.975340 7.971278 9.017700 4.492483 6.088339 26 C 5.258599 2.375872 3.621111 2.354236 2.988154 27 C 6.427490 3.624455 2.346125 2.639975 3.601060 28 C 7.596575 4.077688 1.341833 4.024508 4.605685 29 C 7.833834 3.615441 2.349018 4.937370 5.084694 30 C 6.909908 2.342863 3.606158 4.790530 4.668680 31 C 5.585907 1.356201 4.063619 3.680688 3.659290 32 H 8.025307 6.927671 6.686689 4.764199 3.122741 33 H 6.785060 3.404656 4.804710 4.206895 2.134918 34 H 4.161078 4.787429 5.732189 0.972174 3.181397 35 H 2.842370 2.270600 6.225248 3.355502 4.123214 36 H 2.456183 7.211425 10.626208 6.064419 6.843616 37 H 4.434252 8.667330 11.355512 6.574574 7.217374 38 H 6.781116 10.749786 12.675680 7.977843 8.713818 39 H 7.115223 9.737495 9.805939 5.812658 7.433539 40 H 4.912356 7.368181 8.028610 3.656132 5.614919 41 H 6.573998 4.512184 2.589266 2.239641 3.708504 42 H 8.868344 4.502382 2.591688 5.980160 6.046537 43 H 7.344751 2.553841 4.505050 5.759923 5.404805 44 H 4.135793 2.330005 6.124300 3.358677 2.077347 45 H 3.526222 3.860529 6.737919 2.721048 2.040445 46 H 4.215352 4.656487 5.524672 2.599142 5.152859 47 H 3.474427 4.393265 6.614875 3.929787 5.952885 48 H 4.613720 3.486341 4.917008 3.333105 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436382 6.398727 0.000000 9 N 9.100657 11.175423 7.627124 0.000000 10 C 1.319702 1.359452 5.716830 9.863432 0.000000 11 C 2.204623 1.319010 5.631363 11.256519 2.085747 12 C 2.431242 3.600223 3.344633 9.973127 3.468412 13 C 3.306388 4.366744 2.962402 9.985078 4.271121 14 C 4.622072 5.864339 2.476475 10.042619 5.717517 15 C 5.742142 6.868064 3.183282 10.375383 6.750380 16 C 4.726279 6.417829 1.301852 8.886861 5.984800 17 C 6.033287 8.042570 2.304955 7.760772 7.351780 18 C 5.232266 7.346793 1.379421 6.863856 6.534461 19 C 8.173209 10.307413 6.484837 1.159361 9.022275 20 C 5.595428 7.824901 2.463133 5.389186 6.814851 21 C 6.471184 8.728866 3.725669 4.831384 7.652923 22 C 7.183329 9.437138 4.870681 3.508400 8.254201 23 C 7.121620 9.322994 5.081258 2.595483 8.092788 24 C 6.330775 8.477032 4.247758 3.511520 7.298162 25 C 5.517795 7.689165 2.868508 4.834466 6.619295 26 C 4.024330 4.287820 4.429087 11.333666 4.617010 27 C 4.372355 4.324779 5.201064 11.518741 4.693264 28 C 5.442055 4.869215 6.552432 12.836598 5.519230 29 C 6.135241 5.351692 7.218100 13.914610 6.206385 30 C 5.893315 5.317943 6.687394 13.771185 6.148686 31 C 4.906077 4.807183 5.354912 12.545092 5.404204 32 H 2.098215 2.150214 6.342857 9.564093 1.080494 33 H 3.232649 2.146600 6.114377 12.199568 3.145692 34 H 3.202205 4.927496 1.966941 8.146772 4.305310 35 H 5.104494 6.116485 3.317561 10.935908 6.145196 36 H 6.901381 8.940219 3.346977 7.715122 8.209260 37 H 6.826925 9.047420 4.063640 5.635278 8.037849 38 H 7.997699 10.237884 5.828307 3.487440 9.038801 39 H 6.603417 8.626227 4.888796 3.493174 7.444737 40 H 5.139367 7.188748 2.523425 5.649302 6.209920 41 H 4.155140 4.372984 4.953633 10.722317 4.479294 42 H 7.073249 6.061223 8.293276 14.918995 7.018033 43 H 6.690704 6.008191 7.443077 14.676150 6.926319 44 H 3.255780 3.979190 4.044511 10.890352 4.123810 45 H 2.502210 4.191026 2.731030 9.126940 3.740124 46 H 5.628925 6.876471 3.004057 9.653205 6.615542 47 H 6.645631 7.868868 3.484519 10.566677 7.719446 48 H 6.080880 6.860951 4.186629 11.334619 6.941909 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335063 1.553698 0.000000 14 C 4.762299 2.551280 1.564316 0.000000 15 C 5.832546 3.921636 2.558872 1.535387 0.000000 16 C 5.436216 2.965914 2.521940 1.506184 2.487804 17 C 7.210439 4.769469 4.811997 3.916853 4.687006 18 C 6.649005 4.352004 4.261479 3.669976 4.361556 19 C 10.301138 8.900603 8.905051 8.915000 9.277655 20 C 7.345711 5.317522 5.269165 4.933197 5.495953 21 C 8.312667 6.334452 6.497537 6.138745 6.788599 22 C 9.181218 7.409075 7.562003 7.335800 7.902921 23 C 9.185246 7.609005 7.601138 7.532384 7.942862 24 C 8.317279 6.786440 6.583931 6.592431 6.877371 25 C 7.354857 5.599145 5.334715 5.232531 5.566715 26 C 3.216479 2.511379 1.526214 2.538029 3.006614 27 C 3.576554 3.563393 2.531938 3.630153 3.686240 28 C 4.216928 4.698318 3.806013 4.781106 4.692905 29 C 4.543116 5.059324 4.349490 5.134541 5.135811 30 C 4.259475 4.380695 3.848676 4.428384 4.669346 31 C 3.604042 3.107283 2.563103 3.124896 3.632423 32 H 3.128628 4.454072 5.201093 6.624730 7.603763 33 H 1.080631 2.860859 3.519109 4.817747 5.829487 34 H 4.300706 2.633957 1.925159 2.514954 3.107313 35 H 4.893985 2.756407 2.167182 1.092589 2.155763 36 H 8.136121 5.727738 5.871006 4.953766 5.687191 37 H 8.550296 6.477420 6.781734 6.302586 7.069207 38 H 10.008992 8.260484 8.517886 8.265959 8.884864 39 H 8.570550 7.253297 6.931605 7.069102 7.214368 40 H 6.821217 5.133859 4.631718 4.609499 4.785475 41 H 3.857968 3.799335 2.721946 3.871906 3.835838 42 H 5.366770 6.103511 5.432286 6.186897 6.105143 43 H 4.927938 5.063789 4.697643 5.102195 5.382970 44 H 2.751281 1.090912 2.188847 2.817115 4.234470 45 H 3.312669 1.090596 2.180960 2.755736 4.191774 46 H 5.994974 4.213033 2.775187 2.167290 1.091779 47 H 6.796058 4.718853 3.511429 2.173522 1.092624 48 H 5.799553 4.243883 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615144 5.704508 0.000000 20 C 3.596086 2.537545 1.474781 4.229831 0.000000 21 C 4.716971 3.036167 2.503733 3.720639 1.399605 22 C 5.972829 4.412458 3.775678 2.454075 2.420639 23 C 6.317488 5.203862 4.268399 1.436124 2.793710 24 C 5.537284 4.937722 3.764166 2.455450 2.420117 25 C 4.154427 3.755273 2.486270 3.722423 1.399143 26 C 3.866664 6.242884 5.754610 10.281928 6.760437 27 C 4.885348 7.247012 6.567743 10.532129 7.383045 28 C 6.141402 8.539977 7.921678 11.870658 8.765017 29 C 6.585696 8.989286 8.557561 12.909184 9.551820 30 C 5.872036 8.206545 7.956219 12.714924 9.086099 31 C 4.524482 6.840037 6.597475 11.468010 7.751224 32 H 6.774311 7.957652 7.052840 8.817775 7.121564 33 H 5.701594 7.617232 7.188095 11.214179 8.035752 34 H 2.487028 4.230356 3.210629 7.090605 3.800892 35 H 2.119609 4.263429 4.327904 9.794816 5.699087 36 H 3.490988 1.079658 2.207286 6.609304 2.937696 37 H 4.822160 2.755162 2.728327 4.586173 2.159835 38 H 6.860843 5.079873 4.649978 2.672743 3.404138 39 H 6.179312 5.874422 4.633320 2.675159 3.403462 40 H 3.774511 4.019696 2.683993 4.596740 2.149219 41 H 4.908747 7.154319 6.300316 9.778804 6.929017 42 H 7.651476 10.057413 9.635884 13.929374 10.624353 43 H 6.513398 8.760469 8.651380 13.601942 9.856089 44 H 3.364951 5.100223 4.956950 9.801720 6.065836 45 H 2.568496 3.917406 3.500290 8.041160 4.420134 46 H 2.772271 4.813594 4.207720 8.592619 5.106689 47 H 2.698933 4.504266 4.415917 9.460086 5.607684 48 H 3.440136 5.718221 5.414468 10.252810 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013327 9.053785 9.017378 7.926567 6.721320 27 C 8.694421 9.601423 9.366915 8.164333 7.084962 28 C 10.077648 10.985409 10.729313 9.507205 8.451360 29 C 10.826224 11.833635 11.705046 10.538859 9.401737 30 C 10.295031 11.402321 11.435763 10.363496 9.137748 31 C 8.936939 10.068058 10.160363 9.137832 7.880401 32 H 7.866701 8.298172 8.033227 7.295599 6.810044 33 H 9.035065 9.989318 10.047226 9.157464 8.112854 34 H 5.114258 5.997730 5.838531 4.730276 3.554186 35 H 6.792626 8.061668 8.388935 7.537092 6.164099 36 H 2.942403 4.260644 5.270330 5.276461 4.277074 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405179 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392271 2.143893 1.083593 41 H 8.259315 9.051451 8.684878 7.429750 6.452047 42 H 11.904647 12.901144 12.745065 11.559516 10.443938 43 H 11.017382 12.176824 12.294170 11.268720 10.010362 44 H 7.000548 8.154974 8.480589 7.728965 6.503501 45 H 5.335872 6.428296 6.731703 6.032334 4.856123 46 H 6.466303 7.451890 7.321321 6.158932 4.928224 47 H 6.815234 7.969928 8.110017 7.133833 5.818976 48 H 7.846043 8.947724 8.940573 7.825809 6.543756 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382125 1.390363 0.000000 31 C 1.394685 2.379188 2.721811 2.393474 1.384085 32 H 5.593537 5.534307 6.330428 7.105570 7.152826 33 H 3.019821 3.470019 3.845191 3.858367 3.447612 34 H 3.197825 3.606697 4.991603 5.875734 5.636248 35 H 2.754182 4.036331 4.995210 5.050257 4.094288 36 H 7.295970 8.321789 9.609460 10.027795 9.200215 37 H 8.305052 9.126339 10.494351 11.127868 10.472506 38 H 10.023821 10.615951 12.000479 12.818252 12.341270 39 H 8.158861 8.213236 9.504303 10.629258 10.594883 40 H 5.918619 6.168127 7.513253 8.512984 8.339962 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740179 3.975952 4.909020 4.966073 4.040700 45 H 3.460738 4.470270 5.690242 6.117329 5.424890 46 H 3.333224 3.681712 4.778972 5.486082 5.257830 47 H 4.013782 4.746864 5.674730 6.000398 5.437292 48 H 2.671096 3.207129 3.963401 4.282226 3.889829 31 32 33 34 35 31 C 0.000000 32 H 6.445897 0.000000 33 H 2.996514 4.159735 0.000000 34 H 4.437079 4.940115 4.869747 0.000000 35 H 2.818416 7.125873 4.747596 3.513635 0.000000 36 H 7.836493 8.765766 8.550612 5.269031 5.208828 37 H 9.093219 8.317909 9.210012 5.642257 6.802833 38 H 10.992904 9.038520 10.823448 7.017085 8.929193 39 H 9.444484 7.353276 9.433172 5.014705 8.076483 40 H 7.139858 6.469312 7.535085 2.781775 5.624281 41 H 3.366510 5.177338 4.032997 3.162777 4.519470 42 H 3.386875 7.870605 4.620509 6.928482 6.058375 43 H 2.134826 7.948863 3.989428 6.558164 4.566273 44 H 2.807692 5.157424 2.724662 3.622854 2.577274 45 H 4.108368 4.585937 3.808677 2.526588 3.065620 46 H 4.264097 7.361882 6.146382 2.675818 3.060785 47 H 4.441086 8.569682 6.762631 3.924971 2.517528 48 H 3.087280 7.837980 5.632287 3.766528 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.338941 0.000000 38 H 4.728224 2.460337 0.000000 39 H 6.286949 4.955021 4.298850 0.000000 40 H 4.741845 4.295192 4.955271 2.475048 0.000000 41 H 8.230029 8.803038 10.088253 7.376113 5.490774 42 H 11.091922 12.211020 13.890071 11.609672 9.535659 43 H 9.704483 11.110601 13.083676 11.552947 9.254547 44 H 5.990869 6.998190 8.950565 8.256206 6.085197 45 H 4.823624 5.433628 7.239483 6.611044 4.565648 46 H 5.825022 6.905022 8.480402 6.379147 4.037505 47 H 5.396771 7.009164 8.906364 7.543265 5.144442 48 H 6.716263 8.127397 9.939376 8.087541 5.699656 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457452 5.962420 4.521264 0.000000 45 H 4.539017 7.172132 6.078916 1.773605 0.000000 46 H 3.520160 6.447676 6.092952 4.761681 4.400296 47 H 4.914620 6.921836 6.018967 4.921170 4.846925 48 H 3.562730 5.185069 4.589845 4.430097 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991351842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566852486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000039 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2265 855. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000448 0.000000134 0.000000091 2 9 0.000000097 0.000000812 0.000001069 3 9 -0.000000608 0.000001025 0.000000440 4 8 -0.000000246 0.000000694 -0.000000170 5 7 0.000000898 -0.000000815 0.000001038 6 7 -0.000000051 -0.000000865 -0.000000123 7 7 0.000000495 -0.000001044 0.000000063 8 7 0.000000318 -0.000000449 0.000000014 9 7 -0.000000031 -0.000002080 -0.000000918 10 6 0.000000022 0.000000664 0.000001150 11 6 0.000000489 0.000001174 0.000000436 12 6 0.000000213 0.000001115 0.000000455 13 6 0.000000852 -0.000000747 0.000000110 14 6 -0.000000063 0.000000804 -0.000000034 15 6 -0.000000269 0.000000316 -0.000000584 16 6 -0.000000743 0.000000208 -0.000000094 17 6 0.000000221 -0.000000582 0.000000315 18 6 -0.000000280 -0.000000018 -0.000000383 19 6 -0.000000507 -0.000001173 -0.000001326 20 6 -0.000000159 -0.000000626 -0.000000633 21 6 0.000000066 -0.000000946 -0.000000142 22 6 -0.000000379 -0.000001080 -0.000000487 23 6 0.000000177 -0.000001549 -0.000000811 24 6 -0.000000081 -0.000001065 -0.000000828 25 6 -0.000000346 -0.000000628 -0.000000567 26 6 -0.000000209 0.000000936 0.000000027 27 6 -0.000000477 0.000000799 0.000000381 28 6 0.000000683 0.000000721 -0.000000693 29 6 -0.000000234 0.000001193 0.000000864 30 6 -0.000000060 0.000001156 0.000000522 31 6 0.000000470 0.000000595 0.000000252 32 1 0.000000392 -0.000000765 0.000000558 33 1 0.000000338 0.000000223 0.000000902 34 1 -0.000000277 -0.000000245 0.000000096 35 1 0.000000114 0.000000692 0.000000165 36 1 -0.000000188 -0.000000286 -0.000000116 37 1 0.000000042 -0.000000907 -0.000000324 38 1 0.000000001 -0.000001445 -0.000000655 39 1 -0.000000351 -0.000001038 -0.000000960 40 1 -0.000000228 -0.000000529 -0.000000660 41 1 -0.000000132 0.000000426 -0.000000137 42 1 0.000000032 0.000001357 0.000000405 43 1 0.000000169 0.000001310 0.000000773 44 1 0.000000275 0.000000291 0.000000845 45 1 0.000000297 -0.000000221 0.000000247 46 1 -0.000000445 0.000000578 -0.000000314 47 1 -0.000000373 0.000000843 -0.000000206 48 1 -0.000000375 0.000001040 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002080 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000832 RMS 0.000000188 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= -1.05D-10 DEPred=-9.56D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.51D-04 DXMaxT set to 1.06D-01 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00267 0.00297 0.00397 0.00760 Eigenvalues --- 0.00914 0.01107 0.01321 0.01569 0.01625 Eigenvalues --- 0.01796 0.01852 0.01957 0.02096 0.02104 Eigenvalues --- 0.02155 0.02163 0.02191 0.02193 0.02201 Eigenvalues --- 0.02215 0.02218 0.02221 0.02234 0.02243 Eigenvalues --- 0.02253 0.02271 0.02275 0.02304 0.02404 Eigenvalues --- 0.02471 0.02488 0.02889 0.02977 0.03946 Eigenvalues --- 0.04464 0.04823 0.05071 0.05431 0.05560 Eigenvalues --- 0.05628 0.05674 0.05876 0.06346 0.06550 Eigenvalues --- 0.07218 0.08094 0.08306 0.09520 0.12655 Eigenvalues --- 0.15281 0.15709 0.15909 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16024 0.16091 0.16287 0.16701 0.17073 Eigenvalues --- 0.18685 0.19094 0.20267 0.22018 0.22342 Eigenvalues --- 0.22925 0.22975 0.23448 0.23505 0.23826 Eigenvalues --- 0.24257 0.24652 0.24865 0.24975 0.24998 Eigenvalues --- 0.25039 0.25241 0.25457 0.25907 0.26447 Eigenvalues --- 0.28141 0.28667 0.29299 0.29887 0.30158 Eigenvalues --- 0.31096 0.33019 0.34404 0.34557 0.34598 Eigenvalues --- 0.34637 0.34745 0.34851 0.35018 0.35405 Eigenvalues --- 0.35501 0.35505 0.35551 0.35576 0.35613 Eigenvalues --- 0.35689 0.35857 0.35918 0.36138 0.36492 Eigenvalues --- 0.37581 0.39601 0.40279 0.42116 0.42590 Eigenvalues --- 0.43139 0.43809 0.45640 0.45864 0.46737 Eigenvalues --- 0.46821 0.47061 0.47253 0.47535 0.47733 Eigenvalues --- 0.47911 0.48280 0.49152 0.50878 0.52369 Eigenvalues --- 0.52811 0.53626 0.54069 0.56482 0.59631 Eigenvalues --- 0.64550 0.67956 1.28616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.04855199D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.88788 0.30575 -0.15775 -0.05165 0.01576 Iteration 1 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.996171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925182 6.666759 2 9 0 -2.032090 10.800154 2.837375 3 9 0 2.387648 9.510133 -0.021455 4 8 0 1.075919 8.398695 4.442614 5 7 0 1.120319 11.153829 5.092949 6 7 0 2.125792 10.890945 5.957494 7 7 0 2.739712 12.499712 4.489636 8 7 0 -0.505161 7.357797 6.483471 9 7 0 3.779311 4.284767 11.994624 10 6 0 3.068365 11.722572 5.555540 11 6 0 1.508187 12.107787 4.225955 12 6 0 -0.107259 10.392680 5.135213 13 6 0 -0.066054 9.168020 4.179969 14 6 0 -1.360492 8.308929 4.362933 15 6 0 -1.357666 7.090940 3.428102 16 6 0 -1.491114 7.853084 5.792525 17 6 0 -2.205361 7.240726 8.035383 18 6 0 -0.886389 7.012514 7.763412 19 6 0 2.993008 4.749995 11.280896 20 6 0 0.113069 6.438017 8.683203 21 6 0 -0.104031 6.415762 10.065689 22 6 0 0.834630 5.860870 10.920556 23 6 0 2.016605 5.324453 10.398237 24 6 0 2.249139 5.351208 9.019384 25 6 0 1.301612 5.904908 8.172555 26 6 0 0.048619 9.657474 2.738922 27 6 0 1.174558 9.344557 1.979870 28 6 0 1.292233 9.826364 0.686062 29 6 0 0.322380 10.622763 0.099416 30 6 0 -0.806469 10.941928 0.845701 31 6 0 -0.921980 10.458226 2.137359 32 1 0 4.026180 11.775222 6.052817 33 1 0 0.868623 12.478534 3.437750 34 1 0 0.945604 7.984821 5.312585 35 1 0 -2.220453 8.939504 4.125040 36 1 0 -2.753211 7.027947 8.941058 37 1 0 -1.004621 6.851803 10.484435 38 1 0 0.662288 5.848862 11.990681 39 1 0 3.167250 4.937589 8.618017 40 1 0 1.476117 5.923208 7.103262 41 1 0 1.956085 8.733260 2.410523 42 1 0 0.450911 10.982980 -0.913989 43 1 0 -1.596982 11.561104 0.438679 44 1 0 -0.943555 11.046097 4.882735 45 1 0 -0.223654 10.055662 6.165878 46 1 0 -0.469830 6.482160 3.610084 47 1 0 -2.246572 6.478260 3.596310 48 1 0 -1.352080 7.411002 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883070 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457421 3.892349 5.519509 2.831196 0.000000 6 N 5.954394 5.199170 6.141908 3.099742 1.351859 7 N 7.647131 5.328092 5.423235 4.425919 2.190393 8 N 2.553919 5.241694 7.437403 2.783591 4.357247 9 N 9.351045 12.652188 13.176772 9.014742 10.093927 10 C 7.234681 5.852685 6.038306 4.031948 2.081428 11 C 6.608473 4.021395 5.055863 3.740476 1.346163 12 C 4.090934 3.025073 5.796091 2.419830 1.445020 13 C 4.033543 2.886471 4.877464 1.401765 2.486855 14 C 2.846979 2.997427 5.891884 2.439366 3.844581 15 C 3.720818 3.816029 5.637314 2.943093 5.041745 16 C 1.735411 4.208419 7.182824 2.951204 4.266604 17 C 1.718988 6.302289 9.547700 5.001568 5.918652 18 C 2.540569 6.318599 8.806905 4.098761 5.320596 19 C 8.194542 11.539024 12.278783 7.984381 9.099821 20 C 3.987160 7.602871 9.506980 4.770108 6.011935 21 C 4.706511 8.671150 10.841313 6.078098 6.976852 22 C 6.080502 9.897091 11.638582 6.961501 7.877692 23 C 6.763048 10.175553 11.235105 6.767961 7.932909 24 C 6.292303 9.286398 9.952518 5.622317 7.096587 25 C 4.975340 7.971270 9.017700 4.492479 6.088351 26 C 5.258597 2.375871 3.621111 2.354238 2.988153 27 C 6.427489 3.624455 2.346125 2.639980 3.601065 28 C 7.596573 4.077688 1.341833 4.024514 4.605689 29 C 7.833828 3.615441 2.349018 4.937375 5.084693 30 C 6.909901 2.342863 3.606159 4.790533 4.668675 31 C 5.585900 1.356201 4.063618 3.680689 3.659284 32 H 8.025303 6.927659 6.686718 4.764213 3.122740 33 H 6.785051 3.404636 4.804679 4.206877 2.134919 34 H 4.161073 4.787424 5.732194 0.972174 3.181412 35 H 2.842372 2.270590 6.225241 3.355502 4.123207 36 H 2.456182 7.211416 10.626209 6.064419 6.843617 37 H 4.434250 8.667335 11.355524 6.574581 7.217404 38 H 6.781115 10.749790 12.675693 7.977847 8.713850 39 H 7.115223 9.737486 9.805938 5.812651 7.433550 40 H 4.912357 7.368169 8.028606 3.656124 5.614922 41 H 6.574000 4.512183 2.589266 2.239647 3.708513 42 H 8.868338 4.502383 2.591687 5.980164 6.046536 43 H 7.344742 2.553841 4.505050 5.759924 5.404796 44 H 4.135778 2.329999 6.124310 3.358677 2.077347 45 H 3.526217 3.860523 6.737922 2.721042 2.040444 46 H 4.215362 4.656480 5.524661 2.599145 5.152859 47 H 3.474435 4.393263 6.614868 3.929790 5.952884 48 H 4.613724 3.486336 4.917002 3.333114 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436406 6.398739 0.000000 9 N 9.100695 11.175460 7.627123 0.000000 10 C 1.319702 1.359452 5.716853 9.863477 0.000000 11 C 2.204624 1.319010 5.631372 11.256547 2.085747 12 C 2.431241 3.600222 3.344643 9.973141 3.468411 13 C 3.306396 4.366736 2.962405 9.985080 4.271126 14 C 4.622078 5.864332 2.476475 10.042617 5.717521 15 C 5.742155 6.868055 3.183278 10.375376 6.750390 16 C 4.726291 6.417831 1.301852 8.886861 5.984810 17 C 6.033292 8.042574 2.304955 7.760772 7.351786 18 C 5.232284 7.346806 1.379421 6.863855 6.534479 19 C 8.173245 10.307447 6.484836 1.159361 9.022317 20 C 5.595454 7.824921 2.463133 5.389186 6.814879 21 C 6.471217 8.728899 3.725671 4.831384 7.652959 22 C 7.183365 9.437175 4.870682 3.508400 8.254242 23 C 7.121654 9.323025 5.081258 2.595482 8.092827 24 C 6.330804 8.477051 4.247755 3.511519 7.298194 25 C 5.517820 7.689178 2.868504 4.834466 6.619320 26 C 4.024338 4.287808 4.429090 11.333669 4.617015 27 C 4.372374 4.324770 5.201067 11.518746 4.693280 28 C 5.442072 4.869206 6.552435 12.836604 5.519245 29 C 6.135249 5.351678 7.218101 13.914615 6.206391 30 C 5.893316 5.317927 6.687393 13.771189 6.148684 31 C 4.906077 4.807168 5.354912 12.545094 5.404201 32 H 2.098215 2.150214 6.342882 9.564147 1.080494 33 H 3.232650 2.146599 6.114381 12.199590 3.145692 34 H 3.202235 4.927506 1.966940 8.146774 4.305337 35 H 5.104493 6.116473 3.317562 10.935908 6.145192 36 H 6.901383 8.940222 3.346978 7.715124 8.209262 37 H 6.826958 9.047459 4.063644 5.635277 8.037886 38 H 7.997737 10.237928 5.828309 3.487440 9.038845 39 H 6.603443 8.626240 4.888793 3.493174 7.444766 40 H 5.139385 7.188749 2.523420 5.649302 6.209938 41 H 4.155166 4.372979 4.953639 10.722323 4.479317 42 H 7.073258 6.061209 8.293277 14.919001 7.018039 43 H 6.690701 6.008174 7.443076 14.676153 6.926312 44 H 3.255775 3.979193 4.044515 10.890363 4.123807 45 H 2.502203 4.191027 2.731041 9.126951 3.740119 46 H 5.628941 6.876460 3.004054 9.653198 6.615553 47 H 6.645642 7.868859 3.484508 10.566662 7.719453 48 H 6.080893 6.860940 4.186627 11.334614 6.941919 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335053 1.553698 0.000000 14 C 4.762290 2.551279 1.564315 0.000000 15 C 5.832533 3.921636 2.558872 1.535388 0.000000 16 C 5.436216 2.965916 2.521941 1.506184 2.487804 17 C 7.210441 4.769469 4.811997 3.916855 4.687010 18 C 6.649015 4.352010 4.261481 3.669976 4.361556 19 C 10.301164 8.900616 8.905053 8.914998 9.277648 20 C 7.345727 5.317531 5.269167 4.933197 5.495949 21 C 8.312695 6.334468 6.497544 6.138747 6.788596 22 C 9.181249 7.409092 7.562009 7.335801 7.902917 23 C 9.185270 7.609017 7.601141 7.532382 7.942856 24 C 8.317292 6.786445 6.583929 6.592427 6.877365 25 C 7.354865 5.599148 5.334712 5.232527 5.566710 26 C 3.216464 2.511381 1.526214 2.538026 3.006610 27 C 3.576541 3.563398 2.531940 3.630151 3.686235 28 C 4.216915 4.698323 3.806015 4.781102 4.692898 29 C 4.543100 5.059325 4.349490 5.134536 5.135803 30 C 4.259457 4.380693 3.848675 4.428379 4.669338 31 C 3.604025 3.107280 2.563102 3.124891 3.632417 32 H 3.128628 4.454070 5.201100 6.624736 7.603777 33 H 1.080631 2.860859 3.519093 4.817730 5.829462 34 H 4.300711 2.633964 1.925158 2.514948 3.107306 35 H 4.893971 2.756402 2.167180 1.092588 2.155763 36 H 8.136122 5.727735 5.871005 4.953768 5.687197 37 H 8.550330 6.477441 6.781745 6.302591 7.069206 38 H 10.009029 8.260504 8.517894 8.265961 8.884860 39 H 8.570557 7.253299 6.931600 7.069096 7.214361 40 H 6.821213 5.133856 4.631710 4.609493 4.785470 41 H 3.857958 3.799341 2.721948 3.871905 3.835835 42 H 5.366755 6.103511 5.432287 6.186892 6.105135 43 H 4.927920 5.063785 4.697642 5.102189 5.382963 44 H 2.751288 1.090912 2.188848 2.817111 4.234467 45 H 3.312671 1.090596 2.180959 2.755737 4.191775 46 H 5.994959 4.213032 2.775185 2.167290 1.091779 47 H 6.796047 4.718852 3.511428 2.173522 1.092623 48 H 5.799538 4.243883 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615144 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036165 2.503733 3.720639 1.399606 22 C 5.972830 4.412456 3.775678 2.454075 2.420639 23 C 6.317488 5.203862 4.268399 1.436123 2.793710 24 C 5.537283 4.937723 3.764166 2.455449 2.420117 25 C 4.154425 3.755275 2.486270 3.722422 1.399143 26 C 3.866664 6.242884 5.754611 10.281930 6.760439 27 C 4.885349 7.247013 6.567746 10.532134 7.383049 28 C 6.141402 8.539977 7.921681 11.870664 8.765020 29 C 6.585694 8.989284 8.557561 12.909188 9.551822 30 C 5.872032 8.206541 7.956218 12.714926 9.086099 31 C 4.524479 6.840033 6.597474 11.468012 7.751224 32 H 6.774322 7.957658 7.052861 8.817826 7.121595 33 H 5.701588 7.617233 7.188101 11.214199 8.035763 34 H 2.487024 4.230353 3.210628 7.090606 3.800892 35 H 2.119610 4.263432 4.327905 9.794816 5.699088 36 H 3.490989 1.079658 2.207287 6.609306 2.937698 37 H 4.822163 2.755158 2.728328 4.586173 2.159835 38 H 6.860845 5.079870 4.649978 2.672743 3.404138 39 H 6.179310 5.874423 4.633319 2.675159 3.403462 40 H 3.774508 4.019700 2.683993 4.596739 2.149219 41 H 4.908750 7.154323 6.300321 9.778809 6.929023 42 H 7.651473 10.057411 9.635884 13.929378 10.624355 43 H 6.513392 8.760462 8.651377 13.601944 9.856088 44 H 3.364947 5.100215 4.956950 9.801729 6.065839 45 H 2.568501 3.917407 3.500297 8.041171 4.420143 46 H 2.772273 4.813601 4.207722 8.592613 5.106687 47 H 2.698929 4.504267 4.415910 9.460072 5.607674 48 H 3.440136 5.718223 5.414468 10.252805 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013334 9.053791 9.017380 7.926564 6.721317 27 C 8.694430 9.601431 9.366920 8.164333 7.084961 28 C 10.077657 10.985418 10.729318 9.507205 8.451359 29 C 10.826231 11.833642 11.705050 10.538858 9.401735 30 C 10.295036 11.402326 11.435765 10.363493 9.137743 31 C 8.936944 10.068063 10.160365 9.137828 7.880396 32 H 7.866739 8.298218 8.033273 7.295639 6.810076 33 H 9.035089 9.989345 10.047245 9.157470 8.112855 34 H 5.114262 5.997734 5.838532 4.730273 3.554181 35 H 6.792630 8.061671 8.388936 7.537090 6.164096 36 H 2.942401 4.260643 5.270333 5.276466 4.277079 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259324 9.051460 8.684883 7.429751 6.452047 42 H 11.904654 12.901151 12.745069 11.559515 10.443935 43 H 11.017385 12.176828 12.294170 11.268716 10.010356 44 H 7.000558 8.154986 8.480597 7.728967 6.503500 45 H 5.335889 6.428313 6.731713 6.032338 4.856125 46 H 6.466301 7.451886 7.321316 6.158926 4.928221 47 H 6.815222 7.969915 8.110004 7.133821 5.818965 48 H 7.846042 8.947721 8.940570 7.825805 6.543753 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382125 1.390363 0.000000 31 C 1.394684 2.379188 2.721811 2.393474 1.384085 32 H 5.593545 5.534327 6.330449 7.105581 7.152827 33 H 3.019792 3.469989 3.845159 3.858334 3.447580 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754177 4.036325 4.995203 5.050248 4.094278 36 H 7.295969 8.321791 9.609460 10.027791 9.200209 37 H 8.305063 9.126351 10.494364 11.127879 10.472515 38 H 10.023830 10.615962 12.000490 12.818262 12.341278 39 H 8.158856 8.213232 9.504300 10.629254 10.594877 40 H 5.918611 6.168121 7.513248 8.512977 8.339953 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975961 4.909028 4.966079 4.040703 45 H 3.460739 4.470272 5.690244 6.117329 5.424889 46 H 3.333217 3.681702 4.778962 5.486072 5.257820 47 H 4.013779 4.746859 5.674724 6.000391 5.437286 48 H 2.671094 3.207125 3.963394 4.282218 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445896 0.000000 33 H 2.996485 4.159735 0.000000 34 H 4.437078 4.940145 4.869743 0.000000 35 H 2.818408 7.125871 4.747577 3.513630 0.000000 36 H 7.836488 8.765768 8.550613 5.269028 5.208830 37 H 9.093228 8.317947 9.210044 5.642264 6.802841 38 H 10.992911 9.038569 10.823482 7.017090 8.929197 39 H 9.444477 7.353314 9.433171 5.014700 8.076478 40 H 7.139849 6.469337 7.535074 2.781765 5.624275 41 H 3.366510 5.177367 4.032971 3.162783 4.519466 42 H 3.386875 7.870616 4.620477 6.928485 6.058366 43 H 2.134826 7.948858 3.989400 6.558163 4.566263 44 H 2.807694 5.157420 2.724674 3.622858 2.577266 45 H 4.108367 4.585931 3.808682 2.526590 3.065620 46 H 4.264089 7.361899 6.146354 2.675809 3.060784 47 H 4.441082 8.569694 6.762609 3.924960 2.517531 48 H 3.087274 7.837995 5.632257 3.766525 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728221 2.460336 0.000000 39 H 6.286955 4.955021 4.298850 0.000000 40 H 4.741852 4.295193 4.955271 2.475047 0.000000 41 H 8.230033 8.803051 10.088265 7.376111 5.490770 42 H 11.091918 12.211031 13.890082 11.609668 9.535652 43 H 9.704475 11.110608 13.083683 11.552940 9.254538 44 H 5.990857 6.998205 8.950580 8.256204 6.085190 45 H 4.823623 5.433650 7.239502 6.611043 4.565642 46 H 5.825031 6.905022 8.480398 6.379141 4.037502 47 H 5.396774 7.009154 8.906350 7.543253 5.144434 48 H 6.716267 8.127397 9.939374 8.087536 5.699654 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457461 5.962426 4.521264 0.000000 45 H 4.539020 7.172132 6.078914 1.773605 0.000000 46 H 3.520151 6.447665 6.092943 4.761677 4.400296 47 H 4.914616 6.921829 6.018962 4.921166 4.846925 48 H 3.562729 5.185061 4.589837 4.430095 4.751009 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989413916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564914228 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000029 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2948 929. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000149 0.000000123 0.000000024 2 9 -0.000000063 0.000000997 0.000000758 3 9 -0.000000534 0.000001007 0.000000352 4 8 -0.000000361 0.000000498 -0.000000314 5 7 0.000000908 -0.000000750 0.000000756 6 7 -0.000000574 0.000000458 0.000000177 7 7 0.000000252 0.000000668 0.000001357 8 7 0.000000263 -0.000000204 -0.000000011 9 7 -0.000000120 -0.000001966 -0.000001028 10 6 0.000001166 -0.000001218 0.000000069 11 6 0.000000531 0.000000066 0.000000529 12 6 0.000000057 0.000000631 0.000000579 13 6 0.000000521 -0.000000067 -0.000000072 14 6 -0.000000431 0.000000267 -0.000000017 15 6 0.000000029 0.000000539 -0.000000267 16 6 -0.000000168 0.000000416 -0.000000174 17 6 0.000000038 -0.000000376 0.000000003 18 6 -0.000000295 -0.000000117 -0.000000387 19 6 -0.000000346 -0.000001335 -0.000001146 20 6 0.000000000 -0.000000768 -0.000000395 21 6 0.000000051 -0.000000864 -0.000000317 22 6 0.000000013 -0.000001259 -0.000000587 23 6 -0.000000144 -0.000001351 -0.000000872 24 6 -0.000000010 -0.000001132 -0.000000578 25 6 -0.000000430 -0.000000684 -0.000000564 26 6 -0.000000055 0.000000535 0.000000474 27 6 -0.000000346 0.000000785 0.000000264 28 6 0.000000408 0.000000798 -0.000000244 29 6 -0.000000092 0.000001137 0.000000743 30 6 0.000000007 0.000001242 0.000000358 31 6 0.000000352 0.000000664 0.000000420 32 1 0.000000494 -0.000000625 0.000000483 33 1 0.000000292 0.000000239 0.000000786 34 1 -0.000000106 -0.000000150 0.000000102 35 1 -0.000000035 0.000000554 0.000000296 36 1 -0.000000010 -0.000000329 -0.000000211 37 1 0.000000035 -0.000000880 -0.000000348 38 1 0.000000022 -0.000001434 -0.000000668 39 1 -0.000000375 -0.000001039 -0.000000952 40 1 -0.000000263 -0.000000497 -0.000000699 41 1 -0.000000116 0.000000368 -0.000000098 42 1 -0.000000050 0.000001350 0.000000494 43 1 0.000000150 0.000001327 0.000000717 44 1 0.000000279 0.000000256 0.000000676 45 1 0.000000330 -0.000000143 0.000000264 46 1 -0.000000551 0.000000533 -0.000000403 47 1 -0.000000506 0.000000732 -0.000000243 48 1 -0.000000365 0.000000998 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000671 RMS 0.000000126 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= 8.50D-11 DEPred=-4.00D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 8.33D-05 DXMaxT set to 5.31D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00224 0.00288 0.00309 0.00453 0.00788 Eigenvalues --- 0.00910 0.01096 0.01319 0.01512 0.01624 Eigenvalues --- 0.01799 0.01837 0.01941 0.02102 0.02105 Eigenvalues --- 0.02156 0.02163 0.02191 0.02193 0.02200 Eigenvalues --- 0.02216 0.02219 0.02221 0.02235 0.02243 Eigenvalues --- 0.02254 0.02271 0.02275 0.02305 0.02411 Eigenvalues --- 0.02470 0.02489 0.02935 0.03269 0.04298 Eigenvalues --- 0.04638 0.04797 0.05262 0.05450 0.05578 Eigenvalues --- 0.05626 0.05868 0.05930 0.06361 0.06703 Eigenvalues --- 0.07382 0.08094 0.08298 0.09483 0.12582 Eigenvalues --- 0.15427 0.15702 0.15901 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16016 0.16051 0.16331 0.16672 0.17143 Eigenvalues --- 0.18678 0.19315 0.20379 0.22021 0.22260 Eigenvalues --- 0.22967 0.22969 0.23336 0.23501 0.23977 Eigenvalues --- 0.24387 0.24640 0.24799 0.24981 0.24998 Eigenvalues --- 0.25017 0.25233 0.25352 0.25911 0.26472 Eigenvalues --- 0.27680 0.28910 0.29208 0.30093 0.30157 Eigenvalues --- 0.31116 0.33036 0.34273 0.34561 0.34601 Eigenvalues --- 0.34625 0.34777 0.34864 0.34995 0.35397 Eigenvalues --- 0.35501 0.35509 0.35565 0.35577 0.35609 Eigenvalues --- 0.35688 0.35864 0.35930 0.36151 0.36456 Eigenvalues --- 0.37370 0.39559 0.40297 0.42128 0.42584 Eigenvalues --- 0.43091 0.43627 0.45451 0.45860 0.46730 Eigenvalues --- 0.46765 0.47056 0.47299 0.47641 0.47732 Eigenvalues --- 0.47898 0.48270 0.49253 0.50631 0.52429 Eigenvalues --- 0.52891 0.53820 0.54014 0.56363 0.59557 Eigenvalues --- 0.64286 0.68068 1.28442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.04315636D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.64204 0.30200 -0.06177 0.06959 0.04814 Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.015393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925157 6.666746 2 9 0 -2.032087 10.800159 2.837386 3 9 0 2.387641 9.510146 -0.021462 4 8 0 1.075918 8.398682 4.442605 5 7 0 1.120328 11.153812 5.092952 6 7 0 2.125806 10.890916 5.957486 7 7 0 2.739713 12.499712 4.489656 8 7 0 -0.505160 7.357793 6.483466 9 7 0 3.779314 4.284804 11.994639 10 6 0 3.068376 11.722550 5.555540 11 6 0 1.508188 12.107788 4.225973 12 6 0 -0.107252 10.392666 5.135215 13 6 0 -0.066053 9.168011 4.179965 14 6 0 -1.360493 8.308923 4.362927 15 6 0 -1.357673 7.090938 3.428090 16 6 0 -1.491115 7.853074 5.792517 17 6 0 -2.205366 7.240705 8.035372 18 6 0 -0.886390 7.012506 7.763405 19 6 0 2.993010 4.750025 11.280908 20 6 0 0.113069 6.438018 8.683201 21 6 0 -0.104028 6.415780 10.065688 22 6 0 0.834633 5.860898 10.920558 23 6 0 2.016606 5.324472 10.398244 24 6 0 2.249138 5.351209 9.019390 25 6 0 1.301609 5.904900 8.172556 26 6 0 0.048619 9.657474 2.738921 27 6 0 1.174555 9.344559 1.979864 28 6 0 1.292229 9.826374 0.686058 29 6 0 0.322376 10.622779 0.099421 30 6 0 -0.806471 10.941942 0.845710 31 6 0 -0.921980 10.458231 2.137365 32 1 0 4.026194 11.775191 6.052812 33 1 0 0.868617 12.478547 3.437779 34 1 0 0.945606 7.984809 5.312577 35 1 0 -2.220452 8.939502 4.125039 36 1 0 -2.753217 7.027920 8.941045 37 1 0 -1.004617 6.851829 10.484429 38 1 0 0.662295 5.848903 11.990684 39 1 0 3.167246 4.937584 8.618025 40 1 0 1.476111 5.923187 7.103262 41 1 0 1.956082 8.733256 2.410511 42 1 0 0.450905 10.983002 -0.913983 43 1 0 -1.596983 11.561122 0.438693 44 1 0 -0.943547 11.046086 4.882743 45 1 0 -0.223645 10.055642 6.165878 46 1 0 -0.469842 6.482152 3.610070 47 1 0 -2.246583 6.478262 3.596296 48 1 0 -1.352086 7.411006 2.383737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883069 0.000000 3 F 8.726241 5.419515 0.000000 4 O 4.657314 4.243055 4.783708 0.000000 5 N 5.457431 3.892347 5.519507 2.831196 0.000000 6 N 5.954407 5.199167 6.141898 3.099736 1.351858 7 N 7.647141 5.328091 5.423251 4.425933 2.190393 8 N 2.553919 5.241688 7.437407 2.783590 4.357236 9 N 9.351043 12.652174 13.176784 9.014741 10.093898 10 C 7.234694 5.852682 6.038301 4.031949 2.081428 11 C 6.608481 4.021395 5.055877 3.740489 1.346163 12 C 4.090943 3.025071 5.796089 2.419830 1.445020 13 C 4.033547 2.886471 4.877464 1.401765 2.486856 14 C 2.846978 2.997427 5.891885 2.439366 3.844581 15 C 3.720810 3.816030 5.637318 2.943093 5.041746 16 C 1.735411 4.208416 7.182826 2.951205 4.266603 17 C 1.718988 6.302284 9.547704 5.001571 5.918655 18 C 2.540568 6.318591 8.806909 4.098762 5.320588 19 C 8.194540 11.539011 12.278794 7.984380 9.099793 20 C 3.987159 7.602862 9.506987 4.770109 6.011919 21 C 4.706510 8.671132 10.841315 6.078095 6.976826 22 C 6.080500 9.897073 11.638585 6.961498 7.877662 23 C 6.763046 10.175541 11.235115 6.767961 7.932884 24 C 6.292301 9.286394 9.952535 5.622321 7.096572 25 C 4.975338 7.971268 9.017715 4.492484 6.088341 26 C 5.258598 2.375871 3.621111 2.354239 2.988152 27 C 6.427491 3.624454 2.346125 2.639982 3.601063 28 C 7.596574 4.077689 1.341832 4.024517 4.605687 29 C 7.833828 3.615441 2.349018 4.937376 5.084690 30 C 6.909900 2.342864 3.606159 4.790534 4.668673 31 C 5.585900 1.356201 4.063618 3.680689 3.659282 32 H 8.025316 6.927656 6.686711 4.764212 3.122740 33 H 6.785056 3.404636 4.804705 4.206893 2.134918 34 H 4.161078 4.787423 5.732198 0.972174 3.181406 35 H 2.842372 2.270589 6.225241 3.355502 4.123207 36 H 2.456182 7.211412 10.626213 6.064423 6.843622 37 H 4.434248 8.667310 11.355519 6.574574 7.217374 38 H 6.781114 10.749767 12.675693 7.977842 8.713815 39 H 7.115221 9.737486 9.805960 5.812658 7.433540 40 H 4.912356 7.368175 8.028627 3.656135 5.614924 41 H 6.574002 4.512183 2.589265 2.239650 3.708512 42 H 8.868338 4.502383 2.591687 5.980166 6.046534 43 H 7.344741 2.553842 4.505050 5.759925 5.404795 44 H 4.135785 2.329997 6.124309 3.358677 2.077348 45 H 3.526229 3.860521 6.737920 2.721040 2.040444 46 H 4.215353 4.656483 5.524670 2.599148 5.152862 47 H 3.474424 4.393261 6.614872 3.929792 5.952885 48 H 4.613718 3.486338 4.917003 3.333113 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436395 6.398736 0.000000 9 N 9.100660 11.175431 7.627123 0.000000 10 C 1.319702 1.359452 5.716845 9.863442 0.000000 11 C 2.204624 1.319010 5.631367 11.256521 2.085747 12 C 2.431241 3.600222 3.344633 9.973118 3.468411 13 C 3.306392 4.366745 2.962402 9.985074 4.271126 14 C 4.622076 5.864338 2.476476 10.042619 5.717522 15 C 5.742152 6.868066 3.183287 10.375393 6.750391 16 C 4.726290 6.417835 1.301853 8.886860 5.984811 17 C 6.033299 8.042578 2.304955 7.760769 7.351792 18 C 5.232278 7.346801 1.379421 6.863854 6.534475 19 C 8.173212 10.307420 6.484835 1.159361 9.022284 20 C 5.595439 7.824910 2.463133 5.389185 6.814865 21 C 6.471191 8.728873 3.725668 4.831383 7.652933 22 C 7.183335 9.437144 4.870680 3.508399 8.254211 23 C 7.121625 9.323002 5.081258 2.595482 8.092799 24 C 6.330783 8.477042 4.247757 3.511519 7.298177 25 C 5.517806 7.689176 2.868507 4.834466 6.619311 26 C 4.024332 4.287818 4.429089 11.333666 4.617014 27 C 4.372365 4.324785 5.201069 11.518751 4.693278 28 C 5.442063 4.869220 6.552438 12.836611 5.519242 29 C 6.135241 5.351687 7.218102 13.914617 6.206387 30 C 5.893310 5.317933 6.687392 13.771185 6.148681 31 C 4.906072 4.807173 5.354909 12.545088 5.404198 32 H 2.098215 2.150214 6.342874 9.564108 1.080494 33 H 3.232649 2.146600 6.114376 12.199567 3.145692 34 H 3.202224 4.927511 1.966940 8.146772 4.305332 35 H 5.104492 6.116476 3.317561 10.935905 6.145193 36 H 6.901393 8.940227 3.346979 7.715121 8.209271 37 H 6.826931 9.047425 4.063639 5.635277 8.037857 38 H 7.997702 10.237888 5.828306 3.487439 9.038808 39 H 6.603425 8.626239 4.888795 3.493175 7.444753 40 H 5.139381 7.188763 2.523425 5.649302 6.209940 41 H 4.155158 4.372998 4.953643 10.722333 4.479317 42 H 7.073250 6.061218 8.293278 14.919004 7.018034 43 H 6.690696 6.008177 7.443073 14.676146 6.926309 44 H 3.255776 3.979190 4.044504 10.890336 4.123807 45 H 2.502205 4.191025 2.731027 9.126923 3.740120 46 H 5.628938 6.876477 3.004064 9.653220 6.615558 47 H 6.645639 7.868869 3.484520 10.566687 7.719455 48 H 6.080887 6.860950 4.186633 11.334630 6.941918 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335062 1.553699 0.000000 14 C 4.762296 2.551280 1.564316 0.000000 15 C 5.832543 3.921637 2.558873 1.535388 0.000000 16 C 5.436218 2.965915 2.521942 1.506184 2.487805 17 C 7.210443 4.769471 4.811999 3.916855 4.687010 18 C 6.649009 4.352002 4.261479 3.669976 4.361561 19 C 10.301139 8.900593 8.905047 8.914999 9.277664 20 C 7.345715 5.317517 5.269163 4.933198 5.495960 21 C 8.312668 6.334445 6.497534 6.138744 6.788605 22 C 9.181219 7.409067 7.562000 7.335799 7.902929 23 C 9.185248 7.608997 7.601135 7.532383 7.942871 24 C 8.317283 6.786433 6.583929 6.592432 6.877381 25 C 7.354862 5.599140 5.334714 5.232532 5.566724 26 C 3.216474 2.511380 1.526214 2.538027 3.006612 27 C 3.576556 3.563397 2.531940 3.630152 3.686238 28 C 4.216928 4.698322 3.806015 4.781104 4.692902 29 C 4.543109 5.059324 4.349490 5.134536 5.135807 30 C 4.259463 4.380692 3.848675 4.428379 4.669341 31 C 3.604031 3.107279 2.563102 3.124891 3.632419 32 H 3.128629 4.454070 5.201099 6.624736 7.603777 33 H 1.080631 2.860858 3.519104 4.817737 5.829476 34 H 4.300716 2.633959 1.925157 2.514951 3.107312 35 H 4.893974 2.756403 2.167180 1.092588 2.155763 36 H 8.136125 5.727738 5.871007 4.953768 5.687195 37 H 8.550296 6.477414 6.781731 6.302584 7.069211 38 H 10.008992 8.260475 8.517882 8.265958 8.884871 39 H 8.570555 7.253291 6.931603 7.069103 7.214378 40 H 6.821224 5.133857 4.631719 4.609501 4.785485 41 H 3.857975 3.799342 2.721949 3.871906 3.835837 42 H 5.366763 6.103510 5.432287 6.186892 6.105139 43 H 4.927923 5.063784 4.697642 5.102189 5.382965 44 H 2.751284 1.090912 2.188849 2.817111 4.234468 45 H 3.312669 1.090596 2.180958 2.755737 4.191775 46 H 5.994974 4.213034 2.775187 2.167290 1.091779 47 H 6.796055 4.718853 3.511429 2.173522 1.092623 48 H 5.799548 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716970 3.036166 2.503732 3.720638 1.399606 22 C 5.972828 4.412456 3.775677 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420117 25 C 4.154427 3.755272 2.486269 3.722422 1.399143 26 C 3.866664 6.242885 5.754610 10.281927 6.760437 27 C 4.885351 7.247016 6.567748 10.532138 7.383052 28 C 6.141404 8.539980 7.921684 11.870670 8.765025 29 C 6.585694 8.989284 8.557561 12.909190 9.551823 30 C 5.872031 8.206540 7.956215 12.714922 9.086096 31 C 4.524478 6.840032 6.597470 11.468005 7.751219 32 H 6.774323 7.957666 7.052856 8.817789 7.121581 33 H 5.701590 7.617231 7.188094 11.214176 8.035751 34 H 2.487027 4.230358 3.210630 7.090604 3.800893 35 H 2.119610 4.263431 4.327903 9.794813 5.699086 36 H 3.490989 1.079658 2.207287 6.609303 2.937696 37 H 4.822158 2.755160 2.728327 4.586173 2.159835 38 H 6.860841 5.079871 4.649977 2.672742 3.404138 39 H 6.179312 5.874420 4.633319 2.675159 3.403462 40 H 3.774512 4.019696 2.683993 4.596739 2.149219 41 H 4.908753 7.154328 6.300326 9.778818 6.929030 42 H 7.651473 10.057411 9.635884 13.929381 10.624356 43 H 6.513391 8.760460 8.651373 13.601937 9.856083 44 H 3.364944 5.100213 4.956940 9.801703 6.065823 45 H 2.568499 3.917409 3.500286 8.041143 4.420124 46 H 2.772274 4.813600 4.207729 8.592634 5.106700 47 H 2.698931 4.504267 4.415919 9.460095 5.607689 48 H 3.440136 5.718223 5.414472 10.252820 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013326 9.053784 9.017378 7.926569 6.721323 27 C 8.694427 9.601430 9.366924 8.164343 7.084972 28 C 10.077655 10.985417 10.729323 9.507218 8.451372 29 C 10.826224 11.833636 11.705051 10.538867 9.401744 30 C 10.295026 11.402316 11.435761 10.363497 9.137749 31 C 8.936932 10.068051 10.160358 9.137829 7.880399 32 H 7.866714 8.298185 8.033243 7.295619 6.810065 33 H 9.035062 9.989315 10.047225 9.157464 8.112855 34 H 5.114259 5.997731 5.838531 4.730276 3.554186 35 H 6.792623 8.061665 8.388933 7.537092 6.164099 36 H 2.942403 4.260644 5.270330 5.276462 4.277074 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259327 9.051464 8.684892 7.429765 6.452061 42 H 11.904648 12.901146 12.745072 11.559525 10.443946 43 H 11.017372 12.176815 12.294164 11.268719 10.010360 44 H 7.000531 8.154957 8.480573 7.728953 6.503490 45 H 5.335861 6.428283 6.731687 6.032319 4.856111 46 H 6.466314 7.451902 7.321335 6.158946 4.928238 47 H 6.815239 7.969935 8.110025 7.133842 5.818983 48 H 7.846049 8.947732 8.940583 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593542 5.534323 6.330442 7.105575 7.152823 33 H 3.019810 3.470014 3.845184 3.858353 3.447593 34 H 3.197827 3.606704 4.991611 5.875738 5.636249 35 H 2.754177 4.036325 4.995203 5.050247 4.094277 36 H 7.295970 8.321794 9.609463 10.027792 9.200208 37 H 8.305050 9.126343 10.494355 11.127865 10.472497 38 H 10.023819 10.615958 12.000486 12.818252 12.341263 39 H 8.158864 8.213248 9.504318 10.629269 10.594887 40 H 5.918624 6.168139 7.513267 8.512994 8.339966 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975960 4.909028 4.966077 4.040702 45 H 3.460737 4.470271 5.690243 6.117327 5.424887 46 H 3.333222 3.681710 4.778970 5.486079 5.257826 47 H 4.013780 4.746862 5.674727 6.000393 5.437286 48 H 2.671094 3.207125 3.963396 4.282220 3.889824 31 32 33 34 35 31 C 0.000000 32 H 6.445893 0.000000 33 H 2.996496 4.159735 0.000000 34 H 4.437078 4.940138 4.869751 0.000000 35 H 2.818406 7.125871 4.747580 3.513632 0.000000 36 H 7.836487 8.765779 8.550611 5.269033 5.208829 37 H 9.093209 8.317919 9.210007 5.642258 6.802829 38 H 10.992895 9.038531 10.823444 7.017085 8.929189 39 H 9.444484 7.353297 9.433174 5.014704 8.076483 40 H 7.139860 6.469337 7.535088 2.781776 5.624282 41 H 3.366509 5.177363 4.032996 3.162787 4.519467 42 H 3.386875 7.870609 4.620495 6.928487 6.058365 43 H 2.134826 7.948854 3.989408 6.558164 4.566262 44 H 2.807693 5.157420 2.724666 3.622854 2.577266 45 H 4.108366 4.585931 3.808678 2.526583 3.065621 46 H 4.264094 7.361901 6.146374 2.675818 3.060784 47 H 4.441082 8.569695 6.762619 3.924968 2.517529 48 H 3.087275 7.837992 5.632273 3.766529 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338941 0.000000 38 H 4.728224 2.460337 0.000000 39 H 6.286949 4.955022 4.298850 0.000000 40 H 4.741845 4.295192 4.955271 2.475047 0.000000 41 H 8.230039 8.803048 10.088266 7.376129 5.490790 42 H 11.091918 12.211017 13.890072 11.609684 9.535670 43 H 9.704472 11.110587 13.083665 11.552948 9.254550 44 H 5.990858 6.998172 8.950546 8.256195 6.085191 45 H 4.823628 5.433619 7.239469 6.611028 4.565638 46 H 5.825029 6.905031 8.480415 6.379162 4.037519 47 H 5.396772 7.009167 8.906370 7.543276 5.144451 48 H 6.716265 8.127400 9.939383 8.087554 5.699668 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962425 4.521263 0.000000 45 H 4.539020 7.172130 6.078912 1.773605 0.000000 46 H 3.520159 6.447673 6.092948 4.761679 4.400296 47 H 4.914619 6.921831 6.018961 4.921165 4.846925 48 H 3.562728 5.185064 4.589840 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990667436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566168043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000033 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2212 1159. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000002 0.000000301 0.000000002 2 9 0.000000120 0.000000903 0.000000519 3 9 -0.000000233 0.000000926 0.000000136 4 8 -0.000000138 0.000000240 -0.000000358 5 7 0.000000383 -0.000000139 0.000000366 6 7 0.000000265 -0.000000093 0.000000659 7 7 0.000000542 -0.000000582 0.000000483 8 7 -0.000000146 -0.000000181 -0.000000108 9 7 -0.000000230 -0.000001887 -0.000001178 10 6 0.000000416 -0.000000148 0.000000653 11 6 0.000000614 0.000000424 0.000000684 12 6 -0.000000016 0.000000068 0.000000545 13 6 0.000000073 0.000000379 0.000000053 14 6 -0.000000281 0.000000254 0.000000047 15 6 -0.000000147 0.000000728 -0.000000182 16 6 0.000000017 0.000000224 -0.000000054 17 6 0.000000013 -0.000000132 -0.000000068 18 6 0.000000010 -0.000000372 -0.000000396 19 6 0.000000052 -0.000001692 -0.000000722 20 6 -0.000000007 -0.000000713 -0.000000463 21 6 -0.000000036 -0.000000910 -0.000000460 22 6 -0.000000150 -0.000001272 -0.000000565 23 6 -0.000000246 -0.000001250 -0.000000927 24 6 -0.000000122 -0.000000998 -0.000000833 25 6 -0.000000319 -0.000000612 -0.000000604 26 6 0.000000049 0.000000532 0.000000400 27 6 -0.000000171 0.000000682 0.000000235 28 6 0.000000051 0.000000830 0.000000168 29 6 -0.000000083 0.000001145 0.000000471 30 6 -0.000000027 0.000001137 0.000000640 31 6 0.000000081 0.000000900 0.000000516 32 1 0.000000424 -0.000000592 0.000000501 33 1 0.000000396 0.000000234 0.000000770 34 1 -0.000000112 -0.000000096 -0.000000069 35 1 -0.000000022 0.000000593 0.000000252 36 1 -0.000000011 -0.000000331 -0.000000123 37 1 0.000000028 -0.000000937 -0.000000294 38 1 0.000000004 -0.000001519 -0.000000568 39 1 -0.000000271 -0.000001029 -0.000000927 40 1 -0.000000227 -0.000000443 -0.000000612 41 1 -0.000000096 0.000000413 -0.000000025 42 1 -0.000000059 0.000001340 0.000000495 43 1 0.000000126 0.000001307 0.000000728 44 1 0.000000353 0.000000332 0.000000627 45 1 0.000000310 -0.000000092 0.000000395 46 1 -0.000000426 0.000000499 -0.000000403 47 1 -0.000000418 0.000000733 -0.000000276 48 1 -0.000000336 0.000000899 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000553 RMS 0.000000138 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.19D-10 DEPred=-2.02D-11 R= 5.91D+00 Trust test= 5.91D+00 RLast= 6.44D-05 DXMaxT set to 5.31D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00047 0.00238 0.00322 0.00373 0.00717 Eigenvalues --- 0.00965 0.01090 0.01225 0.01483 0.01639 Eigenvalues --- 0.01801 0.01905 0.02090 0.02104 0.02111 Eigenvalues --- 0.02156 0.02167 0.02192 0.02197 0.02212 Eigenvalues --- 0.02216 0.02220 0.02229 0.02243 0.02253 Eigenvalues --- 0.02256 0.02274 0.02286 0.02304 0.02462 Eigenvalues --- 0.02489 0.02879 0.03294 0.03708 0.04325 Eigenvalues --- 0.04631 0.04881 0.05467 0.05584 0.05621 Eigenvalues --- 0.05842 0.05996 0.06242 0.06409 0.07638 Eigenvalues --- 0.08022 0.08243 0.08385 0.09409 0.12703 Eigenvalues --- 0.14714 0.15727 0.15849 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16009 Eigenvalues --- 0.16017 0.16088 0.16405 0.16728 0.17323 Eigenvalues --- 0.19106 0.19264 0.20777 0.21731 0.22082 Eigenvalues --- 0.22837 0.22978 0.23152 0.23500 0.23971 Eigenvalues --- 0.24414 0.24656 0.24919 0.24968 0.25001 Eigenvalues --- 0.25139 0.25166 0.25516 0.25967 0.26728 Eigenvalues --- 0.26975 0.29091 0.29463 0.30495 0.31134 Eigenvalues --- 0.31392 0.33082 0.34004 0.34581 0.34608 Eigenvalues --- 0.34648 0.34788 0.34920 0.35118 0.35409 Eigenvalues --- 0.35501 0.35515 0.35573 0.35578 0.35603 Eigenvalues --- 0.35698 0.35918 0.36012 0.36178 0.36319 Eigenvalues --- 0.37970 0.39505 0.40353 0.42217 0.42631 Eigenvalues --- 0.42978 0.43644 0.45558 0.45862 0.46743 Eigenvalues --- 0.46838 0.47053 0.47405 0.47698 0.47806 Eigenvalues --- 0.48093 0.48411 0.49216 0.50799 0.52214 Eigenvalues --- 0.53079 0.53860 0.54159 0.56039 0.59511 Eigenvalues --- 0.64126 0.68133 1.28330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.34921763D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.47277 0.66317 0.03592 -0.20406 0.03219 Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.880651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925170 6.666753 2 9 0 -2.032088 10.800158 2.837382 3 9 0 2.387638 9.510133 -0.021464 4 8 0 1.075919 8.398693 4.442612 5 7 0 1.120326 11.153820 5.092952 6 7 0 2.125790 10.890939 5.957507 7 7 0 2.739724 12.499702 4.489652 8 7 0 -0.505160 7.357798 6.483469 9 7 0 3.779314 4.284787 11.994628 10 6 0 3.068369 11.722561 5.555557 11 6 0 1.508202 12.107776 4.225959 12 6 0 -0.107255 10.392677 5.135212 13 6 0 -0.066053 9.168018 4.179967 14 6 0 -1.360493 8.308930 4.362930 15 6 0 -1.357673 7.090942 3.428096 16 6 0 -1.491115 7.853082 5.792522 17 6 0 -2.205363 7.240715 8.035378 18 6 0 -0.886389 7.012512 7.763408 19 6 0 2.993011 4.750013 11.280899 20 6 0 0.113070 6.438019 8.683201 21 6 0 -0.104033 6.415763 10.065687 22 6 0 0.834628 5.860876 10.920555 23 6 0 2.016607 5.324465 10.398238 24 6 0 2.249145 5.351221 9.019386 25 6 0 1.301616 5.904916 8.172555 26 6 0 0.048618 9.657474 2.738920 27 6 0 1.174554 9.344556 1.979864 28 6 0 1.292227 9.826364 0.686056 29 6 0 0.322373 10.622766 0.099415 30 6 0 -0.806474 10.941932 0.845704 31 6 0 -0.921981 10.458227 2.137361 32 1 0 4.026180 11.775209 6.052843 33 1 0 0.868644 12.478521 3.437748 34 1 0 0.945601 7.984815 5.312581 35 1 0 -2.220452 8.939508 4.125041 36 1 0 -2.753214 7.027933 8.941051 37 1 0 -1.004627 6.851799 10.484430 38 1 0 0.662284 5.848865 11.990680 39 1 0 3.167258 4.937607 8.618020 40 1 0 1.476123 5.923217 7.103262 41 1 0 1.956081 8.733255 2.410514 42 1 0 0.450902 10.982984 -0.913990 43 1 0 -1.596987 11.561109 0.438684 44 1 0 -0.943550 11.046097 4.882737 45 1 0 -0.223652 10.055655 6.165876 46 1 0 -0.469839 6.482159 3.610075 47 1 0 -2.246581 6.478264 3.596306 48 1 0 -1.352090 7.411008 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883070 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657312 4.243054 4.783710 0.000000 5 N 5.457427 3.892350 5.519515 2.831191 0.000000 6 N 5.954395 5.199171 6.141928 3.099746 1.351858 7 N 7.647137 5.328099 5.423252 4.425917 2.190393 8 N 2.553919 5.241689 7.437404 2.783589 4.357239 9 N 9.351043 12.652178 13.176778 9.014738 10.093908 10 C 7.234683 5.852689 6.038327 4.031948 2.081428 11 C 6.608482 4.021401 5.055864 3.740469 1.346164 12 C 4.090941 3.025070 5.796092 2.419828 1.445019 13 C 4.033546 2.886470 4.877465 1.401765 2.486855 14 C 2.846979 2.997425 5.891883 2.439367 3.844580 15 C 3.720813 3.816027 5.637313 2.943098 5.041746 16 C 1.735411 4.208415 7.182825 2.951205 4.266602 17 C 1.718988 6.302287 9.547702 5.001568 5.918654 18 C 2.540568 6.318594 8.806906 4.098760 5.320590 19 C 8.194540 11.539015 12.278788 7.984377 9.099802 20 C 3.987159 7.602865 9.506983 4.770106 6.011924 21 C 4.706510 8.671142 10.841317 6.078097 6.976843 22 C 6.080500 9.897083 11.638586 6.961499 7.877680 23 C 6.763046 10.175544 11.235109 6.767958 7.932892 24 C 6.292302 9.286390 9.952522 5.622313 7.096568 25 C 4.975338 7.971264 9.017703 4.492475 6.088334 26 C 5.258598 2.375871 3.621111 2.354240 2.988156 27 C 6.427491 3.624454 2.346125 2.639984 3.601069 28 C 7.596574 4.077689 1.341832 4.024519 4.605695 29 C 7.833828 3.615442 2.349018 4.937378 5.084698 30 C 6.909900 2.342864 3.606159 4.790535 4.668680 31 C 5.585901 1.356201 4.063618 3.680689 3.659288 32 H 8.025302 6.927664 6.686748 4.764215 3.122739 33 H 6.785062 3.404643 4.804666 4.206865 2.134918 34 H 4.161072 4.787421 5.732199 0.972175 3.181409 35 H 2.842373 2.270587 6.225240 3.355502 4.123206 36 H 2.456181 7.211414 10.626211 6.064421 6.843620 37 H 4.434248 8.667328 11.355528 6.574581 7.217399 38 H 6.781113 10.749781 12.675698 7.977846 8.713839 39 H 7.115222 9.737478 9.805941 5.812645 7.433528 40 H 4.912357 7.368163 8.028608 3.656118 5.614904 41 H 6.574002 4.512183 2.589265 2.239653 3.708517 42 H 8.868338 4.502384 2.591687 5.980168 6.046542 43 H 7.344741 2.553842 4.505050 5.759926 5.404802 44 H 4.135787 2.329996 6.124311 3.358677 2.077349 45 H 3.526223 3.860518 6.737923 2.721037 2.040443 46 H 4.215357 4.656478 5.524660 2.599151 5.152860 47 H 3.474425 4.393260 6.614867 3.929794 5.952884 48 H 4.613718 3.486333 4.917002 3.333121 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398731 0.000000 9 N 9.100672 11.175431 7.627122 0.000000 10 C 1.319702 1.359452 5.716843 9.863446 0.000000 11 C 2.204624 1.319010 5.631365 11.256524 2.085748 12 C 2.431240 3.600222 3.344640 9.973131 3.468411 13 C 3.306400 4.366739 2.962403 9.985075 4.271129 14 C 4.622079 5.864334 2.476475 10.042617 5.717522 15 C 5.742161 6.868060 3.183283 10.375385 6.750395 16 C 4.726288 6.417831 1.301853 8.886860 5.984807 17 C 6.033288 8.042574 2.304956 7.760769 7.351782 18 C 5.232275 7.346798 1.379421 6.863854 6.534469 19 C 8.173222 10.307419 6.484835 1.159361 9.022286 20 C 5.595440 7.824907 2.463132 5.389185 6.814861 21 C 6.471202 8.728885 3.725670 4.831383 7.652942 22 C 7.183347 9.437156 4.870682 3.508399 8.254220 23 C 7.121633 9.323000 5.081257 2.595482 8.092799 24 C 6.330782 8.477024 4.247755 3.511519 7.298165 25 C 5.517801 7.689157 2.868504 4.834465 6.619296 26 C 4.024348 4.287817 4.429088 11.333666 4.617025 27 C 4.372390 4.324783 5.201068 11.518747 4.693296 28 C 5.442090 4.869223 6.552436 12.836607 5.519265 29 C 6.135264 5.351696 7.218100 13.914615 6.206410 30 C 5.893327 5.317944 6.687391 13.771186 6.148699 31 C 4.906085 4.807180 5.354910 12.545089 5.404211 32 H 2.098214 2.150215 6.342870 9.564109 1.080494 33 H 3.232649 2.146600 6.114373 12.199569 3.145692 34 H 3.202239 4.927505 1.966936 8.146772 4.305337 35 H 5.104491 6.116475 3.317561 10.935905 6.145192 36 H 6.901380 8.940223 3.346979 7.715123 8.209260 37 H 6.826946 9.047449 4.063643 5.635277 8.037874 38 H 7.997720 10.237910 5.828308 3.487440 9.038825 39 H 6.603419 8.626209 4.888792 3.493175 7.444734 40 H 5.139366 7.188728 2.523420 5.649301 6.209914 41 H 4.155185 4.372989 4.953641 10.722327 4.479333 42 H 7.073274 6.061229 8.293276 14.919002 7.018059 43 H 6.690710 6.008191 7.443073 14.676148 6.926326 44 H 3.255772 3.979195 4.044512 10.890351 4.123807 45 H 2.502198 4.191025 2.731034 9.126939 3.740116 46 H 5.628949 6.876465 3.004061 9.653211 6.615559 47 H 6.645645 7.868864 3.484513 10.566672 7.719456 48 H 6.080901 6.860948 4.186631 11.334624 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762290 2.551279 1.564315 0.000000 15 C 5.832534 3.921638 2.558874 1.535388 0.000000 16 C 5.436216 2.965917 2.521942 1.506184 2.487805 17 C 7.210445 4.769474 4.811999 3.916856 4.687009 18 C 6.649010 4.352009 4.261480 3.669976 4.361559 19 C 10.301142 8.900606 8.905048 8.914997 9.277657 20 C 7.345716 5.317526 5.269164 4.933197 5.495955 21 C 8.312685 6.334464 6.497542 6.138746 6.788600 22 C 9.181235 7.409086 7.562007 7.335800 7.902923 23 C 9.185250 7.609009 7.601137 7.532382 7.942864 24 C 8.317270 6.786436 6.583924 6.592428 6.877375 25 C 7.354846 5.599140 5.334708 5.232527 5.566719 26 C 3.216466 2.511381 1.526215 2.538026 3.006610 27 C 3.576542 3.563400 2.531941 3.630150 3.686234 28 C 4.216918 4.698325 3.806016 4.781102 4.692897 29 C 4.543105 5.059325 4.349491 5.134534 5.135801 30 C 4.259465 4.380693 3.848676 4.428377 4.669335 31 C 3.604031 3.107280 2.563102 3.124889 3.632415 32 H 3.128629 4.454069 5.201104 6.624737 7.603784 33 H 1.080631 2.860858 3.519088 4.817728 5.829459 34 H 4.300707 2.633964 1.925157 2.514947 3.107308 35 H 4.893972 2.756401 2.167180 1.092588 2.155763 36 H 8.136128 5.727741 5.871007 4.953768 5.687195 37 H 8.550326 6.477440 6.781744 6.302589 7.069207 38 H 10.009017 8.260499 8.517892 8.265961 8.884865 39 H 8.570530 7.253287 6.931594 7.069097 7.214372 40 H 6.821193 5.133847 4.631705 4.609494 4.785481 41 H 3.857956 3.799345 2.721949 3.871905 3.835835 42 H 5.366761 6.103512 5.432287 6.186890 6.105133 43 H 4.927930 5.063784 4.697642 5.102187 5.382959 44 H 2.751292 1.090912 2.188851 2.817113 4.234469 45 H 3.312672 1.090596 2.180957 2.755734 4.191773 46 H 5.994958 4.213035 2.775186 2.167290 1.091779 47 H 6.796047 4.718852 3.511429 2.173522 1.092623 48 H 5.799539 4.243883 2.822657 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716972 3.036164 2.503733 3.720638 1.399606 22 C 5.972829 4.412454 3.775677 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793710 24 C 5.537283 4.937722 3.764165 2.455449 2.420117 25 C 4.154425 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242885 5.754611 10.281927 6.760437 27 C 4.885350 7.247015 6.567747 10.532135 7.383050 28 C 6.141403 8.539979 7.921682 11.870666 8.765023 29 C 6.585693 8.989284 8.557560 12.909187 9.551821 30 C 5.872030 8.206541 7.956216 12.714922 9.086097 31 C 4.524477 6.840033 6.597472 11.468006 7.751221 32 H 6.774318 7.957651 7.052847 8.817789 7.121573 33 H 5.701588 7.617239 7.188097 11.214178 8.035753 34 H 2.487022 4.230352 3.210625 7.090603 3.800889 35 H 2.119610 4.263433 4.327904 9.794813 5.699087 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822162 2.755156 2.728327 4.586172 2.159835 38 H 6.860843 5.079868 4.649977 2.672742 3.404138 39 H 6.179310 5.874422 4.633319 2.675159 3.403462 40 H 3.774509 4.019699 2.683993 4.596739 2.149219 41 H 4.908752 7.154327 6.300324 9.778813 6.929026 42 H 7.651472 10.057411 9.635883 13.929378 10.624355 43 H 6.513390 8.760461 8.651374 13.601939 9.856084 44 H 3.364949 5.100220 4.956949 9.801717 6.065834 45 H 2.568498 3.917410 3.500293 8.041158 4.420135 46 H 2.772275 4.813602 4.207727 8.592625 5.106696 47 H 2.698928 4.504263 4.415912 9.460081 5.607679 48 H 3.440136 5.718222 5.414470 10.252814 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013333 9.053790 9.017378 7.926562 6.721315 27 C 8.694432 9.601434 9.366921 8.164334 7.084962 28 C 10.077660 10.985420 10.729320 9.507207 8.451361 29 C 10.826231 11.833641 11.705050 10.538858 9.401734 30 C 10.295034 11.402323 11.435762 10.363491 9.137741 31 C 8.936941 10.068059 10.160360 9.137824 7.880393 32 H 7.866717 8.298190 8.033240 7.295605 6.810049 33 H 9.035082 9.989333 10.047227 9.157449 8.112838 34 H 5.114261 5.997733 5.838529 4.730269 3.554177 35 H 6.792628 8.061668 8.388934 7.537089 6.164096 36 H 2.942400 4.260642 5.270332 5.276466 4.277079 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259329 9.051465 8.684887 7.429754 6.452050 42 H 11.904654 12.901151 12.745069 11.559516 10.443936 43 H 11.017381 12.176823 12.294166 11.268713 10.010353 44 H 7.000553 8.154978 8.480587 7.728957 6.503492 45 H 5.335883 6.428305 6.731702 6.032325 4.856113 46 H 6.466309 7.451895 7.321328 6.158940 4.928233 47 H 6.815226 7.969920 8.110013 7.133833 5.818976 48 H 7.846046 8.947727 8.940578 7.825815 6.543762 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593557 5.534348 6.330474 7.105604 7.152845 33 H 3.019787 3.469978 3.845149 3.858329 3.447582 34 H 3.197827 3.606705 4.991612 5.875738 5.636249 35 H 2.754176 4.036324 4.995202 5.050245 4.094275 36 H 7.295970 8.321793 9.609462 10.027791 9.200209 37 H 8.305063 9.126353 10.494366 11.127878 10.472512 38 H 10.023828 10.615965 12.000493 12.818262 12.341275 39 H 8.158852 8.213232 9.504301 10.629254 10.594874 40 H 5.918608 6.168121 7.513249 8.512977 8.339951 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740187 3.975963 4.909031 4.966079 4.040703 45 H 3.460737 4.470273 5.690245 6.117328 5.424887 46 H 3.333216 3.681702 4.778961 5.486069 5.257817 47 H 4.013779 4.746859 5.674723 6.000389 5.437283 48 H 2.671093 3.207125 3.963394 4.282215 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445909 0.000000 33 H 2.996487 4.159736 0.000000 34 H 4.437078 4.940146 4.869735 0.000000 35 H 2.818405 7.125870 4.747578 3.513628 0.000000 36 H 7.836488 8.765761 8.550621 5.269028 5.208830 37 H 9.093224 8.317929 9.210042 5.642263 6.802837 38 H 10.992907 9.038542 10.823473 7.017090 8.929194 39 H 9.444473 7.353277 9.433145 5.014694 8.076477 40 H 7.139846 6.469311 7.535054 2.781758 5.624276 41 H 3.366509 5.177389 4.032957 3.162788 4.519466 42 H 3.386875 7.870642 4.620473 6.928488 6.058363 43 H 2.134826 7.948875 3.989406 6.558163 4.566260 44 H 2.807694 5.157418 2.724680 3.622859 2.577266 45 H 4.108365 4.585926 3.808684 2.526587 3.065616 46 H 4.264087 7.361907 6.146348 2.675812 3.060784 47 H 4.441080 8.569698 6.762606 3.924961 2.517531 48 H 3.087271 7.838006 5.632253 3.766528 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728220 2.460336 0.000000 39 H 6.286955 4.955022 4.298851 0.000000 40 H 4.741852 4.295193 4.955271 2.475047 0.000000 41 H 8.230037 8.803056 10.088270 7.376112 5.490771 42 H 11.091918 12.211030 13.890082 11.609668 9.535652 43 H 9.704473 11.110603 13.083678 11.552937 9.254536 44 H 5.990863 6.998202 8.950573 8.256193 6.085182 45 H 4.823628 5.433648 7.239496 6.611028 4.565629 46 H 5.825031 6.905027 8.480407 6.379156 4.037517 47 H 5.396768 7.009153 8.906354 7.543267 5.144447 48 H 6.716264 8.127398 9.939378 8.087549 5.699665 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457464 5.962427 4.521264 0.000000 45 H 4.539022 7.172131 6.078911 1.773604 0.000000 46 H 3.520152 6.447663 6.092940 4.761680 4.400295 47 H 4.914616 6.921827 6.018959 4.921167 4.846922 48 H 3.562731 5.185058 4.589832 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990457798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565958234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000024 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2788 370. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000139 0.000000264 -0.000000088 2 9 0.000000255 0.000000894 0.000000349 3 9 -0.000000045 0.000000879 -0.000000030 4 8 -0.000000135 -0.000000072 -0.000000452 5 7 0.000000481 0.000000204 0.000000165 6 7 0.000000620 -0.000000550 0.000000110 7 7 0.000000621 -0.000000272 0.000000517 8 7 -0.000000368 0.000000031 -0.000000038 9 7 -0.000000270 -0.000001781 -0.000001170 10 6 0.000000329 -0.000000300 0.000000925 11 6 0.000000272 0.000000382 0.000001195 12 6 -0.000000179 -0.000000304 0.000000615 13 6 -0.000000106 0.000000872 -0.000000085 14 6 -0.000000370 0.000000053 0.000000107 15 6 -0.000000034 0.000000920 0.000000026 16 6 0.000000320 0.000000152 -0.000000087 17 6 -0.000000155 -0.000000092 -0.000000302 18 6 0.000000090 -0.000000439 -0.000000360 19 6 -0.000000020 -0.000001723 -0.000000833 20 6 0.000000085 -0.000000767 -0.000000287 21 6 -0.000000038 -0.000000860 -0.000000582 22 6 0.000000350 -0.000001371 -0.000000666 23 6 -0.000000391 -0.000001125 -0.000000886 24 6 -0.000000196 -0.000001109 -0.000000542 25 6 -0.000000329 -0.000000727 -0.000000601 26 6 0.000000004 0.000000449 0.000000541 27 6 -0.000000022 0.000000611 0.000000077 28 6 -0.000000241 0.000000837 0.000000627 29 6 0.000000005 0.000001181 0.000000312 30 6 0.000000040 0.000001163 0.000000693 31 6 -0.000000129 0.000000988 0.000000712 32 1 0.000000517 -0.000000577 0.000000396 33 1 0.000000363 0.000000333 0.000000817 34 1 -0.000000017 0.000000014 -0.000000070 35 1 -0.000000094 0.000000589 0.000000256 36 1 0.000000092 -0.000000370 -0.000000129 37 1 0.000000059 -0.000000840 -0.000000295 38 1 0.000000060 -0.000001409 -0.000000592 39 1 -0.000000355 -0.000001077 -0.000000920 40 1 -0.000000304 -0.000000515 -0.000000636 41 1 -0.000000125 0.000000377 -0.000000039 42 1 -0.000000085 0.000001366 0.000000530 43 1 0.000000141 0.000001343 0.000000716 44 1 0.000000371 0.000000331 0.000000488 45 1 0.000000338 0.000000027 0.000000443 46 1 -0.000000464 0.000000472 -0.000000453 47 1 -0.000000486 0.000000676 -0.000000314 48 1 -0.000000317 0.000000874 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000628 RMS 0.000000137 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= -8.73D-11 DEPred=-2.88D-11 R= 3.03D+00 Trust test= 3.03D+00 RLast= 7.29D-05 DXMaxT set to 5.31D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00073 0.00276 0.00299 0.00541 0.00757 Eigenvalues --- 0.00936 0.01128 0.01335 0.01366 0.01633 Eigenvalues --- 0.01793 0.01901 0.01994 0.02104 0.02118 Eigenvalues --- 0.02155 0.02164 0.02191 0.02193 0.02205 Eigenvalues --- 0.02214 0.02220 0.02232 0.02239 0.02245 Eigenvalues --- 0.02258 0.02275 0.02278 0.02304 0.02465 Eigenvalues --- 0.02489 0.02772 0.03151 0.04105 0.04355 Eigenvalues --- 0.04748 0.04864 0.05411 0.05487 0.05624 Eigenvalues --- 0.05754 0.05906 0.06192 0.06376 0.07249 Eigenvalues --- 0.07754 0.08161 0.08326 0.09474 0.12630 Eigenvalues --- 0.13919 0.15381 0.15728 0.15941 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16015 0.16040 0.16119 0.16717 0.17157 Eigenvalues --- 0.18492 0.19284 0.21291 0.21671 0.22035 Eigenvalues --- 0.22539 0.22984 0.23150 0.23572 0.24047 Eigenvalues --- 0.24611 0.24639 0.24733 0.24998 0.25003 Eigenvalues --- 0.25155 0.25479 0.25812 0.26471 0.26816 Eigenvalues --- 0.27456 0.28923 0.29267 0.30105 0.31046 Eigenvalues --- 0.31268 0.33040 0.34073 0.34462 0.34578 Eigenvalues --- 0.34633 0.34825 0.34919 0.35102 0.35385 Eigenvalues --- 0.35442 0.35507 0.35525 0.35576 0.35604 Eigenvalues --- 0.35667 0.35919 0.36008 0.36174 0.36294 Eigenvalues --- 0.37076 0.39310 0.40226 0.42191 0.42628 Eigenvalues --- 0.42845 0.43220 0.45261 0.45863 0.46530 Eigenvalues --- 0.46761 0.46987 0.47185 0.47366 0.47718 Eigenvalues --- 0.47933 0.48175 0.49078 0.49552 0.51961 Eigenvalues --- 0.52746 0.53293 0.54027 0.55601 0.59514 Eigenvalues --- 0.64170 0.67836 1.28293 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.16405154D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.36879 0.29868 0.21750 0.06154 0.05350 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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-0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82942 0.00000 -0.00001 0.00000 -0.00001 2.82941 D74 -0.31146 0.00000 -0.00001 0.00000 -0.00001 -0.31147 D75 -0.32531 0.00000 -0.00001 0.00000 -0.00001 -0.32532 D76 2.81699 0.00000 -0.00001 0.00000 -0.00001 2.81698 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 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 0.000010 0.000004 NO Predicted change in Energy=-1.974853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925173 6.666753 2 9 0 -2.032092 10.800154 2.837377 3 9 0 2.387646 9.510143 -0.021458 4 8 0 1.075918 8.398690 4.442608 5 7 0 1.120323 11.153820 5.092950 6 7 0 2.125793 10.890934 5.957496 7 7 0 2.739714 12.499712 4.489652 8 7 0 -0.505159 7.357794 6.483468 9 7 0 3.779311 4.284782 11.994631 10 6 0 3.068367 11.722563 5.555549 11 6 0 1.508190 12.107786 4.225964 12 6 0 -0.107257 10.392674 5.135212 13 6 0 -0.066054 9.168016 4.179965 14 6 0 -1.360493 8.308925 4.362929 15 6 0 -1.357670 7.090937 3.428095 16 6 0 -1.491113 7.853079 5.792521 17 6 0 -2.205360 7.240720 8.035379 18 6 0 -0.886387 7.012512 7.763408 19 6 0 2.993009 4.750008 11.280901 20 6 0 0.113071 6.438018 8.683201 21 6 0 -0.104026 6.415776 10.065689 22 6 0 0.834635 5.860888 10.920557 23 6 0 2.016606 5.324461 10.398240 24 6 0 2.249137 5.351202 9.019386 25 6 0 1.301609 5.904899 8.172554 26 6 0 0.048618 9.657474 2.738920 27 6 0 1.174556 9.344560 1.979866 28 6 0 1.292232 9.826370 0.686060 29 6 0 0.322378 10.622771 0.099417 30 6 0 -0.806472 10.941933 0.845703 31 6 0 -0.921982 10.458227 2.137360 32 1 0 4.026181 11.775210 6.052829 33 1 0 0.868626 12.478535 3.437761 34 1 0 0.945606 7.984817 5.312580 35 1 0 -2.220453 8.939501 4.125039 36 1 0 -2.753211 7.027939 8.941053 37 1 0 -1.004613 6.851826 10.484432 38 1 0 0.662296 5.848890 11.990683 39 1 0 3.167244 4.937575 8.618020 40 1 0 1.476111 5.923188 7.103261 41 1 0 1.956083 8.733260 2.410517 42 1 0 0.450908 10.982991 -0.913987 43 1 0 -1.596985 11.561110 0.438682 44 1 0 -0.943553 11.046092 4.882739 45 1 0 -0.223651 10.055652 6.165876 46 1 0 -0.469837 6.482153 3.610077 47 1 0 -2.246579 6.478261 3.596301 48 1 0 -1.352082 7.411004 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883068 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657311 4.243055 4.783705 0.000000 5 N 5.457421 3.892352 5.519506 2.831194 0.000000 6 N 5.954392 5.199172 6.141909 3.099743 1.351858 7 N 7.647131 5.328099 5.423245 4.425925 2.190393 8 N 2.553919 5.241693 7.437404 2.783591 4.357241 9 N 9.351043 12.652185 13.176780 9.014745 10.093914 10 C 7.234680 5.852690 6.038310 4.031950 2.081428 11 C 6.608474 4.021402 5.055866 3.740479 1.346164 12 C 4.090934 3.025074 5.796089 2.419829 1.445020 13 C 4.033543 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997428 5.891885 2.439366 3.844582 15 C 3.720816 3.816029 5.637318 2.943094 5.041746 16 C 1.735411 4.208418 7.182825 2.951204 4.266602 17 C 1.718988 6.302286 9.547701 5.001569 5.918649 18 C 2.540568 6.318596 8.806906 4.098762 5.320589 19 C 8.194540 11.539021 12.278790 7.984383 9.099808 20 C 3.987159 7.602869 9.506984 4.770110 6.011926 21 C 4.706510 8.671141 10.841312 6.078096 6.976834 22 C 6.080500 9.897083 11.638582 6.961500 7.877674 23 C 6.763046 10.175550 11.235110 6.767964 7.932897 24 C 6.292302 9.286400 9.952529 5.622324 7.096584 25 C 4.975338 7.971274 9.017710 4.492487 6.088350 26 C 5.258596 2.375871 3.621111 2.354238 2.988154 27 C 6.427489 3.624454 2.346125 2.639980 3.601063 28 C 7.596573 4.077689 1.341832 4.024514 4.605688 29 C 7.833827 3.615441 2.349018 4.937374 5.084693 30 C 6.909900 2.342864 3.606159 4.790532 4.668677 31 C 5.585899 1.356201 4.063618 3.680688 3.659286 32 H 8.025300 6.927664 6.686725 4.764215 3.122740 33 H 6.785052 3.404642 4.804681 4.206878 2.134918 34 H 4.161074 4.787424 5.732194 0.972175 3.181406 35 H 2.842370 2.270591 6.225243 3.355502 4.123208 36 H 2.456182 7.211413 10.626210 6.064421 6.843614 37 H 4.434248 8.667321 11.355518 6.574575 7.217381 38 H 6.781113 10.749779 12.675690 7.977845 8.713828 39 H 7.115221 9.737492 9.805953 5.812661 7.433552 40 H 4.912356 7.368178 8.028621 3.656137 5.614931 41 H 6.573999 4.512184 2.589265 2.239647 3.708511 42 H 8.868338 4.502383 2.591687 5.980164 6.046536 43 H 7.344741 2.553842 4.505050 5.759924 5.404800 44 H 4.135778 2.330001 6.124309 3.358677 2.077348 45 H 3.526218 3.860524 6.737919 2.721039 2.040443 46 H 4.215358 4.656483 5.524670 2.599151 5.152863 47 H 3.474432 4.393260 6.614872 3.929793 5.952885 48 H 4.613722 3.486336 4.917004 3.333113 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436399 6.398736 0.000000 9 N 9.100680 11.175444 7.627123 0.000000 10 C 1.319702 1.359452 5.716846 9.863459 0.000000 11 C 2.204624 1.319010 5.631369 11.256535 2.085748 12 C 2.431240 3.600222 3.344640 9.973133 3.468411 13 C 3.306397 4.366743 2.962405 9.985080 4.271129 14 C 4.622079 5.864337 2.476476 10.042619 5.717523 15 C 5.742157 6.868064 3.183283 10.375385 6.750394 16 C 4.726287 6.417831 1.301853 8.886860 5.984808 17 C 6.033287 8.042570 2.304955 7.760769 7.351781 18 C 5.232276 7.346799 1.379421 6.863854 6.534471 19 C 8.173229 10.307431 6.484835 1.159361 9.022298 20 C 5.595443 7.824912 2.463133 5.389185 6.814867 21 C 6.471196 8.728878 3.725669 4.831383 7.652936 22 C 7.183343 9.437152 4.870681 3.508399 8.254217 23 C 7.121639 9.323010 5.081258 2.595482 8.092810 24 C 6.330799 8.477049 4.247757 3.511519 7.298188 25 C 5.517818 7.689179 2.868506 4.834465 6.619318 26 C 4.024341 4.287818 4.429090 11.333670 4.617020 27 C 4.372376 4.324781 5.201068 11.518751 4.693285 28 C 5.442074 4.869217 6.552437 12.836610 5.519251 29 C 6.135251 5.351690 7.218102 13.914619 6.206397 30 C 5.893319 5.317939 6.687394 13.771190 6.148691 31 C 4.906079 4.807178 5.354912 12.545094 5.404207 32 H 2.098215 2.150215 6.342874 9.564124 1.080494 33 H 3.232648 2.146600 6.114378 12.199579 3.145692 34 H 3.202230 4.927505 1.966940 8.146776 4.305333 35 H 5.104493 6.116478 3.317562 10.935907 6.145194 36 H 6.901378 8.940218 3.346979 7.715121 8.209257 37 H 6.826931 9.047430 4.063640 5.635277 8.037857 38 H 7.997711 10.237898 5.828307 3.487439 9.038814 39 H 6.603445 8.626246 4.888794 3.493175 7.444768 40 H 5.139393 7.188763 2.523423 5.649302 6.209947 41 H 4.155168 4.372990 4.953640 10.722330 4.479323 42 H 7.073260 6.061221 8.293278 14.919005 7.018045 43 H 6.690704 6.008185 7.443076 14.676153 6.926319 44 H 3.255774 3.979193 4.044511 10.890353 4.123807 45 H 2.502200 4.191025 2.731034 9.126940 3.740117 46 H 5.628946 6.876474 3.004059 9.653209 6.615561 47 H 6.645643 7.868867 3.484516 10.566676 7.719457 48 H 6.080893 6.860948 4.186630 11.334622 6.941921 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335058 1.553699 0.000000 14 C 4.762294 2.551280 1.564316 0.000000 15 C 5.832540 3.921638 2.558874 1.535388 0.000000 16 C 5.436216 2.965915 2.521941 1.506184 2.487805 17 C 7.210439 4.769467 4.811997 3.916855 4.687011 18 C 6.649010 4.352006 4.261480 3.669976 4.361559 19 C 10.301151 8.900608 8.905052 8.914999 9.277657 20 C 7.345719 5.317525 5.269166 4.933198 5.495955 21 C 8.312677 6.334455 6.497538 6.138745 6.788602 22 C 9.181230 7.409079 7.562005 7.335800 7.902924 23 C 9.185258 7.609010 7.601140 7.532384 7.942864 24 C 8.317291 6.786445 6.583933 6.592431 6.877374 25 C 7.354866 5.599149 5.334717 5.232531 5.566718 26 C 3.216470 2.511381 1.526214 2.538027 3.006612 27 C 3.576547 3.563397 2.531939 3.630152 3.686238 28 C 4.216921 4.698322 3.806015 4.781104 4.692902 29 C 4.543106 5.059324 4.349490 5.134537 5.135806 30 C 4.259465 4.380694 3.848676 4.428380 4.669340 31 C 3.604033 3.107281 2.563102 3.124892 3.632418 32 H 3.128629 4.454070 5.201103 6.624738 7.603781 33 H 1.080631 2.860858 3.519096 4.817734 5.829468 34 H 4.300710 2.633961 1.925157 2.514950 3.107311 35 H 4.893976 2.756403 2.167180 1.092588 2.155763 36 H 8.136120 5.727734 5.871005 4.953767 5.687197 37 H 8.550305 6.477423 6.781735 6.302586 7.069209 38 H 10.009004 8.260488 8.517887 8.265959 8.884867 39 H 8.570562 7.253303 6.931607 7.069102 7.214370 40 H 6.821225 5.133865 4.631721 4.609499 4.785477 41 H 3.857963 3.799341 2.721948 3.871905 3.835837 42 H 5.366760 6.103510 5.432286 6.186893 6.105138 43 H 4.927928 5.063786 4.697642 5.102190 5.382964 44 H 2.751289 1.090912 2.188850 2.817113 4.234469 45 H 3.312671 1.090596 2.180958 2.755736 4.191775 46 H 5.994969 4.213036 2.775189 2.167291 1.091779 47 H 6.796052 4.718853 3.511429 2.173522 1.092623 48 H 5.799543 4.243882 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775677 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420117 25 C 4.154427 3.755272 2.486269 3.722422 1.399143 26 C 3.866664 6.242883 5.754611 10.281931 6.760439 27 C 4.885349 7.247014 6.567747 10.532138 7.383051 28 C 6.141403 8.539978 7.921682 11.870669 8.765023 29 C 6.585694 8.989283 8.557561 12.909191 9.551823 30 C 5.872032 8.206540 7.956217 12.714926 9.086099 31 C 4.524479 6.840032 6.597473 11.468011 7.751223 32 H 6.774319 7.957651 7.052851 8.817803 7.121581 33 H 5.701589 7.617230 7.188096 11.214187 8.035755 34 H 2.487025 4.230355 3.210629 7.090608 3.800894 35 H 2.119609 4.263430 4.327903 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822160 2.755158 2.728327 4.586173 2.159835 38 H 6.860842 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675159 3.403462 40 H 3.774511 4.019697 2.683993 4.596739 2.149219 41 H 4.908750 7.154325 6.300322 9.778815 6.929026 42 H 7.651473 10.057411 9.635884 13.929381 10.624356 43 H 6.513393 8.760461 8.651376 13.601943 9.856087 44 H 3.364946 5.100212 4.956945 9.801718 6.065832 45 H 2.568498 3.917404 3.500290 8.041159 4.420134 46 H 2.772274 4.813601 4.207726 8.592623 5.106694 47 H 2.698932 4.504270 4.415918 9.460086 5.607684 48 H 3.440136 5.718224 5.414470 10.252813 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013329 9.053788 9.017381 7.926570 6.721324 27 C 8.694427 9.601430 9.366924 8.164342 7.084970 28 C 10.077655 10.985417 10.729322 9.507215 8.451369 29 C 10.826227 11.833638 11.705052 10.538866 9.401742 30 C 10.295031 11.402321 11.435765 10.363499 9.137750 31 C 8.936938 10.068057 10.160364 9.137833 7.880402 32 H 7.866713 8.298189 8.033253 7.295631 6.810072 33 H 9.035072 9.989327 10.047234 9.157469 8.112857 34 H 5.114260 5.997733 5.838534 4.730279 3.554188 35 H 6.792626 8.061667 8.388935 7.537092 6.164099 36 H 2.942402 4.260643 5.270330 5.276463 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259324 9.051461 8.684889 7.429761 6.452057 42 H 11.904650 12.901148 12.745072 11.559524 10.443943 43 H 11.017379 12.176822 12.294170 11.268722 10.010362 44 H 7.000543 8.154970 8.480587 7.728965 6.503500 45 H 5.335873 6.428297 6.731702 6.032333 4.856122 46 H 6.466308 7.451895 7.321326 6.158937 4.928229 47 H 6.815234 7.969928 8.110017 7.133833 5.818976 48 H 7.846046 8.947727 8.940577 7.825813 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593551 5.534334 6.330456 7.105588 7.152835 33 H 3.019798 3.469993 3.845163 3.858339 3.447588 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036326 4.995205 5.050250 4.094280 36 H 7.295968 8.321791 9.609461 10.027791 9.200208 37 H 8.305054 9.126343 10.494356 11.127869 10.472504 38 H 10.023823 10.615958 12.000487 12.818256 12.341270 39 H 8.158865 8.213245 9.504314 10.629266 10.594887 40 H 5.918623 6.168135 7.513263 8.512990 8.339965 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740186 3.975961 4.909029 4.966079 4.040705 45 H 3.460737 4.470270 5.690242 6.117327 5.424889 46 H 3.333223 3.681710 4.778970 5.486078 5.257825 47 H 4.013779 4.746862 5.674727 6.000392 5.437285 48 H 2.671093 3.207125 3.963396 4.282219 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445903 0.000000 33 H 2.996492 4.159736 0.000000 34 H 4.437078 4.940141 4.869741 0.000000 35 H 2.818409 7.125872 4.747582 3.513631 0.000000 36 H 7.836486 8.765761 8.550610 5.269030 5.208828 37 H 9.093216 8.317915 9.210020 5.642258 6.802832 38 H 10.992902 9.038534 10.823458 7.017087 8.929192 39 H 9.444486 7.353314 9.433176 5.014708 8.076482 40 H 7.139860 6.469345 7.535085 2.781778 5.624280 41 H 3.366510 5.177374 4.032974 3.162784 4.519467 42 H 3.386875 7.870624 4.620482 6.928485 6.058367 43 H 2.134827 7.948866 3.989408 6.558164 4.566265 44 H 2.807696 5.157419 2.724674 3.622856 2.577268 45 H 4.108367 4.585927 3.808681 2.526585 3.065620 46 H 4.264094 7.361907 6.146363 2.675817 3.060784 47 H 4.441081 8.569698 6.762613 3.924967 2.517528 48 H 3.087273 7.837998 5.632262 3.766527 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741847 4.295192 4.955271 2.475047 0.000000 41 H 8.230035 8.803046 10.088263 7.376125 5.490785 42 H 11.091918 12.211021 13.890075 11.609681 9.535665 43 H 9.704473 11.110596 13.083674 11.552950 9.254549 44 H 5.990854 6.998183 8.950561 8.256207 6.085198 45 H 4.823621 5.433629 7.239483 6.611042 4.565647 46 H 5.825031 6.905027 8.480407 6.379151 4.037510 47 H 5.396776 7.009164 8.906363 7.543265 5.144443 48 H 6.716267 8.127399 9.939379 8.087545 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962427 4.521267 0.000000 45 H 4.539018 7.172130 6.078915 1.773605 0.000000 46 H 3.520159 6.447672 6.092947 4.761682 4.400297 47 H 4.914619 6.921830 6.018960 4.921167 4.846925 48 H 3.562729 5.185063 4.589837 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988811640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564312180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 2944 2769. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 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 -0.000000046 0.000000218 0.000000018 2 9 0.000000249 0.000000838 0.000000579 3 9 -0.000000091 0.000000874 0.000000014 4 8 -0.000000044 0.000000006 0.000000028 5 7 0.000000389 0.000000045 0.000000385 6 7 0.000000430 -0.000000325 0.000000595 7 7 0.000000464 -0.000000177 0.000000765 8 7 -0.000000220 -0.000000040 -0.000000207 9 7 -0.000000248 -0.000001811 -0.000001169 10 6 0.000000389 -0.000000372 0.000000451 11 6 0.000000456 0.000000132 0.000000677 12 6 0.000000044 -0.000000067 0.000000481 13 6 -0.000000084 0.000000499 0.000000064 14 6 -0.000000077 0.000000421 0.000000107 15 6 -0.000000282 0.000000781 -0.000000131 16 6 0.000000067 0.000000116 0.000000025 17 6 -0.000000107 -0.000000210 -0.000000118 18 6 0.000000043 -0.000000316 -0.000000369 19 6 0.000000003 -0.000001739 -0.000000803 20 6 -0.000000044 -0.000000700 -0.000000413 21 6 -0.000000051 -0.000000908 -0.000000425 22 6 -0.000000051 -0.000001259 -0.000000596 23 6 -0.000000221 -0.000001216 -0.000000855 24 6 -0.000000205 -0.000001000 -0.000000807 25 6 -0.000000231 -0.000000709 -0.000000665 26 6 -0.000000035 0.000000647 0.000000283 27 6 -0.000000023 0.000000602 0.000000092 28 6 -0.000000230 0.000000897 0.000000379 29 6 0.000000011 0.000001159 0.000000350 30 6 0.000000046 0.000001123 0.000000696 31 6 -0.000000038 0.000000941 0.000000523 32 1 0.000000448 -0.000000598 0.000000473 33 1 0.000000425 0.000000324 0.000000762 34 1 -0.000000053 -0.000000080 -0.000000202 35 1 -0.000000052 0.000000645 0.000000207 36 1 0.000000017 -0.000000354 -0.000000109 37 1 0.000000058 -0.000000904 -0.000000282 38 1 0.000000016 -0.000001465 -0.000000563 39 1 -0.000000270 -0.000001047 -0.000000935 40 1 -0.000000245 -0.000000477 -0.000000612 41 1 -0.000000161 0.000000450 -0.000000069 42 1 -0.000000062 0.000001353 0.000000520 43 1 0.000000118 0.000001339 0.000000750 44 1 0.000000322 0.000000329 0.000000561 45 1 0.000000259 -0.000000056 0.000000400 46 1 -0.000000376 0.000000496 -0.000000399 47 1 -0.000000382 0.000000734 -0.000000298 48 1 -0.000000323 0.000000859 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000051 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= 5.23D-11 DEPred=-1.97D-11 R=-2.65D+00 Trust test=-2.65D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00206 0.00267 0.00335 0.00545 0.00679 Eigenvalues --- 0.01010 0.01105 0.01327 0.01448 0.01604 Eigenvalues --- 0.01784 0.01887 0.01988 0.02104 0.02118 Eigenvalues --- 0.02156 0.02167 0.02193 0.02202 0.02205 Eigenvalues --- 0.02216 0.02223 0.02231 0.02242 0.02247 Eigenvalues --- 0.02261 0.02275 0.02280 0.02308 0.02445 Eigenvalues --- 0.02488 0.02909 0.03217 0.03897 0.04222 Eigenvalues --- 0.04769 0.04882 0.05289 0.05378 0.05545 Eigenvalues --- 0.05640 0.05893 0.06260 0.06397 0.07381 Eigenvalues --- 0.07611 0.08203 0.08549 0.09538 0.13112 Eigenvalues --- 0.14006 0.15462 0.15730 0.15955 0.15994 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16010 0.16032 0.16046 0.16939 0.17261 Eigenvalues --- 0.18246 0.19619 0.21362 0.22046 0.22233 Eigenvalues --- 0.22607 0.22998 0.23137 0.23575 0.23949 Eigenvalues --- 0.24566 0.24576 0.24646 0.24989 0.24992 Eigenvalues --- 0.25048 0.25427 0.25815 0.26392 0.27309 Eigenvalues --- 0.28206 0.29162 0.29299 0.30135 0.31298 Eigenvalues --- 0.31904 0.33090 0.34023 0.34490 0.34548 Eigenvalues --- 0.34624 0.34808 0.34888 0.35089 0.35417 Eigenvalues --- 0.35504 0.35518 0.35523 0.35580 0.35611 Eigenvalues --- 0.35768 0.35933 0.36017 0.36267 0.36484 Eigenvalues --- 0.37702 0.39503 0.40377 0.42118 0.42656 Eigenvalues --- 0.43108 0.43602 0.44231 0.45854 0.46103 Eigenvalues --- 0.46789 0.47017 0.47139 0.47568 0.47817 Eigenvalues --- 0.47956 0.48202 0.48851 0.50414 0.51709 Eigenvalues --- 0.52704 0.53331 0.54054 0.55631 0.59520 Eigenvalues --- 0.64479 0.67529 1.28739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.62520780D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.58660 0.20181 0.06230 0.08171 0.06758 Iteration 1 RMS(Cart)= 0.00000712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 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-3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.631139D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925163 6.666749 2 9 0 -2.032091 10.800159 2.837381 3 9 0 2.387640 9.510141 -0.021461 4 8 0 1.075916 8.398687 4.442605 5 7 0 1.120326 11.153815 5.092953 6 7 0 2.125793 10.890927 5.957503 7 7 0 2.739723 12.499699 4.489656 8 7 0 -0.505160 7.357794 6.483467 9 7 0 3.779317 4.284800 11.994635 10 6 0 3.068371 11.722552 5.555556 11 6 0 1.508199 12.107777 4.225965 12 6 0 -0.107256 10.392672 5.135213 13 6 0 -0.066056 9.168015 4.179964 14 6 0 -1.360495 8.308925 4.362928 15 6 0 -1.357673 7.090939 3.428092 16 6 0 -1.491114 7.853077 5.792519 17 6 0 -2.205363 7.240710 8.035374 18 6 0 -0.886389 7.012508 7.763406 19 6 0 2.993013 4.750022 11.280904 20 6 0 0.113070 6.438018 8.683200 21 6 0 -0.104028 6.415775 10.065687 22 6 0 0.834634 5.860891 10.920557 23 6 0 2.016608 5.324470 10.398241 24 6 0 2.249141 5.351213 9.019388 25 6 0 1.301612 5.904905 8.172555 26 6 0 0.048616 9.657474 2.738920 27 6 0 1.174552 9.344558 1.979864 28 6 0 1.292228 9.826371 0.686058 29 6 0 0.322375 10.622775 0.099419 30 6 0 -0.806473 10.941939 0.845706 31 6 0 -0.921983 10.458231 2.137362 32 1 0 4.026183 11.775197 6.052839 33 1 0 0.868639 12.478527 3.437759 34 1 0 0.945604 7.984816 5.312578 35 1 0 -2.220455 8.939502 4.125040 36 1 0 -2.753214 7.027926 8.941048 37 1 0 -1.004618 6.851820 10.484429 38 1 0 0.662294 5.848891 11.990682 39 1 0 3.167251 4.937591 8.618022 40 1 0 1.476115 5.923196 7.103261 41 1 0 1.956079 8.733256 2.410513 42 1 0 0.450905 10.982996 -0.913986 43 1 0 -1.596984 11.561118 0.438687 44 1 0 -0.943550 11.046093 4.882738 45 1 0 -0.223651 10.055649 6.165876 46 1 0 -0.469842 6.482153 3.610073 47 1 0 -2.246584 6.478264 3.596297 48 1 0 -1.352084 7.411008 2.383739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657312 4.243055 4.783706 0.000000 5 N 5.457427 3.892352 5.519509 2.831193 0.000000 6 N 5.954395 5.199172 6.141917 3.099744 1.351858 7 N 7.647137 5.328101 5.423246 4.425920 2.190393 8 N 2.553919 5.241692 7.437404 2.783590 4.357236 9 N 9.351044 12.652180 13.176780 9.014743 10.093900 10 C 7.234684 5.852690 6.038317 4.031949 2.081428 11 C 6.608481 4.021403 5.055864 3.740474 1.346164 12 C 4.090940 3.025072 5.796089 2.419829 1.445020 13 C 4.033545 2.886471 4.877463 1.401765 2.486856 14 C 2.846977 2.997429 5.891884 2.439366 3.844582 15 C 3.720812 3.816031 5.637316 2.943093 5.041746 16 C 1.735411 4.208419 7.182824 2.951203 4.266601 17 C 1.718988 6.302288 9.547701 5.001569 5.918652 18 C 2.540568 6.318596 8.806906 4.098762 5.320587 19 C 8.194541 11.539017 12.278790 7.984382 9.099795 20 C 3.987160 7.602867 9.506984 4.770109 6.011920 21 C 4.706510 8.671139 10.841313 6.078096 6.976830 22 C 6.080501 9.897080 11.638583 6.961500 7.877667 23 C 6.763046 10.175546 11.235110 6.767962 7.932885 24 C 6.292302 9.286397 9.952528 5.622321 7.096571 25 C 4.975338 7.971271 9.017709 4.492484 6.088339 26 C 5.258597 2.375871 3.621111 2.354238 2.988155 27 C 6.427489 3.624454 2.346125 2.639980 3.601065 28 C 7.596573 4.077689 1.341832 4.024514 4.605690 29 C 7.833828 3.615441 2.349018 4.937374 5.084694 30 C 6.909901 2.342864 3.606159 4.790532 4.668677 31 C 5.585901 1.356201 4.063618 3.680688 3.659286 32 H 8.025303 6.927665 6.686735 4.764215 3.122740 33 H 6.785061 3.404644 4.804672 4.206872 2.134918 34 H 4.161076 4.787424 5.732195 0.972175 3.181402 35 H 2.842370 2.270592 6.225242 3.355501 4.123209 36 H 2.456182 7.211415 10.626210 6.064421 6.843618 37 H 4.434248 8.667319 11.355519 6.574577 7.217380 38 H 6.781114 10.749776 12.675692 7.977845 8.713821 39 H 7.115222 9.737488 9.805952 5.812657 7.433536 40 H 4.912356 7.368175 8.028619 3.656133 5.614918 41 H 6.573999 4.512184 2.589265 2.239648 3.708514 42 H 8.868338 4.502383 2.591687 5.980164 6.046537 43 H 7.344743 2.553842 4.505050 5.759924 5.404800 44 H 4.135787 2.329998 6.124308 3.358678 2.077348 45 H 3.526224 3.860521 6.737920 2.721040 2.040443 46 H 4.215353 4.656485 5.524669 2.599150 5.152863 47 H 3.474427 4.393261 6.614869 3.929793 5.952885 48 H 4.613719 3.486337 4.917000 3.333111 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436392 6.398729 0.000000 9 N 9.100661 11.175421 7.627123 0.000000 10 C 1.319702 1.359452 5.716839 9.863435 0.000000 11 C 2.204624 1.319010 5.631364 11.256517 2.085747 12 C 2.431240 3.600223 3.344637 9.973125 3.468411 13 C 3.306398 4.366741 2.962404 9.985077 4.271129 14 C 4.622078 5.864336 2.476476 10.042619 5.717522 15 C 5.742157 6.868061 3.183285 10.375391 6.750393 16 C 4.726285 6.417830 1.301853 8.886860 5.984805 17 C 6.033287 8.042572 2.304955 7.760770 7.351781 18 C 5.232271 7.346795 1.379421 6.863855 6.534465 19 C 8.173212 10.307411 6.484836 1.159361 9.022277 20 C 5.595434 7.824902 2.463133 5.389185 6.814856 21 C 6.471188 8.728870 3.725669 4.831383 7.652926 22 C 7.183332 9.437141 4.870681 3.508399 8.254204 23 C 7.121624 9.322993 5.081258 2.595482 8.092791 24 C 6.330782 8.477028 4.247757 3.511519 7.298167 25 C 5.517803 7.689163 2.868506 4.834466 6.619300 26 C 4.024344 4.287818 4.429089 11.333668 4.617023 27 C 4.372382 4.324781 5.201067 11.518749 4.693290 28 C 5.442080 4.869218 6.552436 12.836609 5.519257 29 C 6.135256 5.351691 7.218101 13.914616 6.206402 30 C 5.893322 5.317941 6.687393 13.771186 6.148695 31 C 4.906081 4.807179 5.354911 12.545090 5.404209 32 H 2.098215 2.150214 6.342866 9.564096 1.080494 33 H 3.232648 2.146600 6.114373 12.199563 3.145692 34 H 3.202227 4.927498 1.966940 8.146774 4.305328 35 H 5.104493 6.116480 3.317562 10.935906 6.145195 36 H 6.901379 8.940221 3.346979 7.715122 8.209258 37 H 6.826927 9.047427 4.063640 5.635277 8.037852 38 H 7.997700 10.237888 5.828307 3.487439 9.038802 39 H 6.603425 8.626220 4.888794 3.493175 7.444742 40 H 5.139377 7.188744 2.523423 5.649302 6.209928 41 H 4.155176 4.372989 4.953639 10.722330 4.479328 42 H 7.073265 6.061223 8.293278 14.919003 7.018051 43 H 6.690706 6.008188 7.443076 14.676149 6.926322 44 H 3.255773 3.979194 4.044510 10.890345 4.123807 45 H 2.502199 4.191025 2.731031 9.126932 3.740116 46 H 5.628947 6.876470 3.004061 9.653216 6.615560 47 H 6.645643 7.868865 3.484521 10.566686 7.719456 48 H 6.080893 6.860945 4.186631 11.334627 6.941920 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335056 1.553699 0.000000 14 C 4.762294 2.551280 1.564316 0.000000 15 C 5.832537 3.921638 2.558873 1.535388 0.000000 16 C 5.436216 2.965916 2.521941 1.506184 2.487805 17 C 7.210443 4.769471 4.811998 3.916854 4.687010 18 C 6.649007 4.352005 4.261480 3.669976 4.361560 19 C 10.301136 8.900600 8.905050 8.915000 9.277662 20 C 7.345712 5.317522 5.269165 4.933198 5.495958 21 C 8.312672 6.334453 6.497538 6.138745 6.788604 22 C 9.181221 7.409075 7.562003 7.335800 7.902927 23 C 9.185245 7.609004 7.601138 7.532384 7.942869 24 C 8.317275 6.786438 6.583930 6.592432 6.877379 25 C 7.354853 5.599143 5.334715 5.232531 5.566722 26 C 3.216469 2.511380 1.526214 2.538027 3.006611 27 C 3.576544 3.563397 2.531939 3.630151 3.686235 28 C 4.216919 4.698322 3.806014 4.781103 4.692900 29 C 4.543104 5.059323 4.349489 5.134537 5.135805 30 C 4.259464 4.380692 3.848675 4.428380 4.669340 31 C 3.604033 3.107279 2.563102 3.124892 3.632418 32 H 3.128629 4.454069 5.201103 6.624737 7.603780 33 H 1.080631 2.860859 3.519092 4.817733 5.829465 34 H 4.300704 2.633960 1.925157 2.514951 3.107312 35 H 4.893977 2.756404 2.167181 1.092588 2.155763 36 H 8.136125 5.727738 5.871006 4.953767 5.687195 37 H 8.550304 6.477423 6.781736 6.302586 7.069209 38 H 10.008998 8.260485 8.517887 8.265959 8.884869 39 H 8.570542 7.253294 6.931603 7.069102 7.214376 40 H 6.821210 5.133857 4.631717 4.609500 4.785483 41 H 3.857960 3.799342 2.721948 3.871904 3.835834 42 H 5.366759 6.103510 5.432286 6.186893 6.105138 43 H 4.927928 5.063784 4.697642 5.102191 5.382965 44 H 2.751290 1.090912 2.188850 2.817115 4.234470 45 H 3.312671 1.090596 2.180958 2.755736 4.191775 46 H 5.994966 4.213036 2.775189 2.167291 1.091779 47 H 6.796050 4.718853 3.511429 2.173522 1.092624 48 H 5.799540 4.243881 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716970 3.036165 2.503733 3.720638 1.399606 22 C 5.972828 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793710 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154427 3.755272 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754610 10.281929 6.760438 27 C 4.885349 7.247014 6.567746 10.532137 7.383050 28 C 6.141402 8.539978 7.921682 11.870667 8.765023 29 C 6.585694 8.989284 8.557560 12.909189 9.551822 30 C 5.872032 8.206541 7.956217 12.714924 9.086098 31 C 4.524479 6.840033 6.597472 11.468008 7.751222 32 H 6.774316 7.957650 7.052844 8.817777 7.121568 33 H 5.701589 7.617236 7.188094 11.214173 8.035750 34 H 2.487026 4.230356 3.210629 7.090606 3.800893 35 H 2.119610 4.263430 4.327903 9.794814 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822159 2.755158 2.728327 4.586173 2.159834 38 H 6.860842 5.079870 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019697 2.683992 4.596740 2.149218 41 H 4.908749 7.154324 6.300322 9.778815 6.929026 42 H 7.651473 10.057411 9.635884 13.929380 10.624356 43 H 6.513394 8.760463 8.651376 13.601940 9.856086 44 H 3.364949 5.100218 4.956946 9.801712 6.065831 45 H 2.568498 3.917408 3.500290 8.041152 4.420131 46 H 2.772273 4.813598 4.207726 8.592630 5.106697 47 H 2.698932 4.504268 4.415920 9.460094 5.607689 48 H 3.440136 5.718222 5.414471 10.252817 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013328 9.053786 9.017379 7.926568 6.721322 27 C 8.694427 9.601430 9.366923 8.164340 7.084968 28 C 10.077655 10.985417 10.729321 9.507213 8.451367 29 C 10.826226 11.833638 11.705051 10.538864 9.401741 30 C 10.295030 11.402319 11.435763 10.363497 9.137748 31 C 8.936936 10.068055 10.160361 9.137830 7.880400 32 H 7.866702 8.298173 8.033231 7.295606 6.810052 33 H 9.035069 9.989320 10.047222 9.157455 8.112845 34 H 5.114260 5.997732 5.838532 4.730276 3.554186 35 H 6.792625 8.061666 8.388934 7.537092 6.164099 36 H 2.942402 4.260643 5.270330 5.276463 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259325 9.051462 8.684888 7.429760 6.452056 42 H 11.904649 12.901147 12.745071 11.559522 10.443942 43 H 11.017377 12.176820 12.294167 11.268719 10.010360 44 H 7.000542 8.154968 8.480582 7.728959 6.503496 45 H 5.335871 6.428293 6.731696 6.032326 4.856116 46 H 6.466311 7.451898 7.321331 6.158943 4.928235 47 H 6.815237 7.969933 8.110025 7.133842 5.818984 48 H 7.846047 8.947729 8.940580 7.825817 6.543763 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593554 5.534341 6.330464 7.105595 7.152839 33 H 3.019793 3.469985 3.845155 3.858333 3.447584 34 H 3.197826 3.606702 4.991609 5.875736 5.636249 35 H 2.754178 4.036326 4.995205 5.050250 4.094280 36 H 7.295969 8.321791 9.609461 10.027791 9.200209 37 H 8.305054 9.126344 10.494357 11.127869 10.472503 38 H 10.023822 10.615958 12.000487 12.818255 12.341268 39 H 8.158862 8.213243 9.504312 10.629264 10.594884 40 H 5.918620 6.168132 7.513260 8.512988 8.339963 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975960 4.909027 4.966076 4.040701 45 H 3.460737 4.470271 5.690243 6.117327 5.424887 46 H 3.333223 3.681709 4.778969 5.486079 5.257827 47 H 4.013778 4.746859 5.674724 6.000390 5.437285 48 H 2.671091 3.207121 3.963393 4.282217 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445906 0.000000 33 H 2.996490 4.159736 0.000000 34 H 4.437078 4.940136 4.869734 0.000000 35 H 2.818409 7.125873 4.747584 3.513632 0.000000 36 H 7.836488 8.765761 8.550617 5.269031 5.208828 37 H 9.093215 8.317908 9.210021 5.642259 6.802831 38 H 10.992900 9.038519 10.823453 7.017087 8.929191 39 H 9.444483 7.353285 9.433158 5.014704 8.076482 40 H 7.139858 6.469324 7.535071 2.781773 5.624281 41 H 3.366510 5.177381 4.032966 3.162784 4.519466 42 H 3.386875 7.870631 4.620475 6.928486 6.058367 43 H 2.134827 7.948870 3.989407 6.558164 4.566266 44 H 2.807693 5.157419 2.724676 3.622856 2.577270 45 H 4.108365 4.585926 3.808682 2.526585 3.065620 46 H 4.264095 7.361906 6.146359 2.675819 3.060784 47 H 4.441080 8.569697 6.762610 3.924970 2.517527 48 H 3.087274 7.837998 5.632257 3.766527 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338938 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286951 4.955021 4.298850 0.000000 40 H 4.741847 4.295192 4.955271 2.475048 0.000000 41 H 8.230035 8.803048 10.088265 7.376123 5.490782 42 H 11.091918 12.211021 13.890075 11.609679 9.535664 43 H 9.704475 11.110595 13.083672 11.552947 9.254548 44 H 5.990862 6.998185 8.950559 8.256199 6.085193 45 H 4.823626 5.433630 7.239480 6.611033 4.565640 46 H 5.825027 6.905028 8.480410 6.379159 4.037517 47 H 5.396773 7.009165 8.906368 7.543276 5.144452 48 H 6.716265 8.127399 9.939381 8.087551 5.699665 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962424 4.521263 0.000000 45 H 4.539020 7.172130 6.078912 1.773605 0.000000 46 H 3.520157 6.447672 6.092949 4.761683 4.400297 47 H 4.914615 6.921829 6.018961 4.921168 4.846925 48 H 3.562724 5.185061 4.589839 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991335180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566835666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000005 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3246 383. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000029 0.000000261 0.000000066 2 9 0.000000182 0.000000846 0.000000572 3 9 -0.000000117 0.000000900 0.000000056 4 8 0.000000013 0.000000129 -0.000000004 5 7 0.000000387 -0.000000189 0.000000511 6 7 0.000000404 -0.000000288 0.000000430 7 7 0.000000491 -0.000000108 0.000000952 8 7 -0.000000196 -0.000000148 -0.000000208 9 7 -0.000000251 -0.000001907 -0.000001163 10 6 0.000000482 -0.000000337 0.000000369 11 6 0.000000382 0.000000150 0.000000641 12 6 0.000000154 0.000000106 0.000000447 13 6 -0.000000063 0.000000314 0.000000225 14 6 -0.000000044 0.000000483 0.000000069 15 6 -0.000000408 0.000000680 -0.000000211 16 6 -0.000000027 0.000000109 0.000000052 17 6 -0.000000066 -0.000000156 -0.000000018 18 6 0.000000037 -0.000000308 -0.000000449 19 6 -0.000000074 -0.000001591 -0.000000890 20 6 -0.000000097 -0.000000655 -0.000000432 21 6 -0.000000028 -0.000000895 -0.000000334 22 6 -0.000000140 -0.000001190 -0.000000577 23 6 -0.000000144 -0.000001306 -0.000000826 24 6 -0.000000246 -0.000001025 -0.000000882 25 6 -0.000000114 -0.000000741 -0.000000668 26 6 0.000000071 0.000000665 0.000000217 27 6 -0.000000053 0.000000633 0.000000148 28 6 -0.000000176 0.000000902 0.000000291 29 6 -0.000000017 0.000001156 0.000000375 30 6 0.000000017 0.000001102 0.000000658 31 6 0.000000002 0.000000915 0.000000458 32 1 0.000000440 -0.000000617 0.000000480 33 1 0.000000399 0.000000355 0.000000755 34 1 -0.000000119 -0.000000057 -0.000000230 35 1 -0.000000028 0.000000623 0.000000242 36 1 -0.000000007 -0.000000325 -0.000000098 37 1 0.000000085 -0.000000883 -0.000000262 38 1 0.000000004 -0.000001440 -0.000000560 39 1 -0.000000279 -0.000001090 -0.000000958 40 1 -0.000000236 -0.000000521 -0.000000597 41 1 -0.000000148 0.000000475 -0.000000037 42 1 -0.000000052 0.000001350 0.000000513 43 1 0.000000095 0.000001322 0.000000749 44 1 0.000000309 0.000000276 0.000000616 45 1 0.000000213 -0.000000074 0.000000366 46 1 -0.000000345 0.000000503 -0.000000382 47 1 -0.000000334 0.000000754 -0.000000303 48 1 -0.000000331 0.000000837 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000322 RMS 0.000000069 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= -2.36D-11 DEPred=-2.63D-12 R= 8.99D+00 Trust test= 8.99D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00140 0.00324 0.00381 0.00451 0.00825 Eigenvalues --- 0.01027 0.01256 0.01424 0.01589 0.01682 Eigenvalues --- 0.01855 0.01983 0.02069 0.02105 0.02141 Eigenvalues --- 0.02164 0.02169 0.02195 0.02203 0.02215 Eigenvalues --- 0.02221 0.02232 0.02242 0.02248 0.02256 Eigenvalues --- 0.02273 0.02275 0.02297 0.02416 0.02487 Eigenvalues --- 0.02632 0.03012 0.03752 0.04314 0.04416 Eigenvalues --- 0.04785 0.05236 0.05547 0.05606 0.05622 Eigenvalues --- 0.05779 0.06071 0.06294 0.06728 0.07492 Eigenvalues --- 0.07941 0.08486 0.09089 0.09541 0.13181 Eigenvalues --- 0.14027 0.15461 0.15705 0.15928 0.15962 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16016 0.16028 0.16041 0.16960 0.18309 Eigenvalues --- 0.18858 0.19963 0.21732 0.22014 0.22206 Eigenvalues --- 0.22705 0.22903 0.23327 0.23595 0.23810 Eigenvalues --- 0.24592 0.24690 0.24934 0.24984 0.25059 Eigenvalues --- 0.25357 0.25640 0.25997 0.26676 0.27185 Eigenvalues --- 0.28542 0.29111 0.29650 0.30305 0.31031 Eigenvalues --- 0.32033 0.33101 0.34033 0.34476 0.34538 Eigenvalues --- 0.34631 0.34772 0.34837 0.35009 0.35396 Eigenvalues --- 0.35494 0.35509 0.35524 0.35574 0.35604 Eigenvalues --- 0.35830 0.35928 0.35965 0.36368 0.36503 Eigenvalues --- 0.37660 0.39224 0.40208 0.42223 0.42660 Eigenvalues --- 0.42960 0.43294 0.44265 0.45353 0.45872 Eigenvalues --- 0.46793 0.47063 0.47251 0.47632 0.47854 Eigenvalues --- 0.48190 0.48278 0.48617 0.50692 0.51807 Eigenvalues --- 0.52663 0.53406 0.54046 0.55534 0.59532 Eigenvalues --- 0.64392 0.67434 1.28593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.03978489D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24722 0.77011 0.06087 -0.10481 0.02660 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.832705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925173 6.666753 2 9 0 -2.032091 10.800155 2.837378 3 9 0 2.387643 9.510141 -0.021460 4 8 0 1.075918 8.398691 4.442608 5 7 0 1.120323 11.153820 5.092951 6 7 0 2.125790 10.890937 5.957502 7 7 0 2.739716 12.499710 4.489654 8 7 0 -0.505158 7.357794 6.483468 9 7 0 3.779312 4.284782 11.994631 10 6 0 3.068366 11.722565 5.555555 11 6 0 1.508194 12.107782 4.225963 12 6 0 -0.107257 10.392674 5.135212 13 6 0 -0.066055 9.168016 4.179965 14 6 0 -1.360493 8.308925 4.362929 15 6 0 -1.357669 7.090938 3.428095 16 6 0 -1.491112 7.853079 5.792520 17 6 0 -2.205360 7.240719 8.035378 18 6 0 -0.886387 7.012512 7.763408 19 6 0 2.993009 4.750009 11.280901 20 6 0 0.113071 6.438018 8.683201 21 6 0 -0.104025 6.415777 10.065688 22 6 0 0.834635 5.860889 10.920557 23 6 0 2.016607 5.324462 10.398240 24 6 0 2.249137 5.351202 9.019386 25 6 0 1.301610 5.904899 8.172554 26 6 0 0.048617 9.657474 2.738920 27 6 0 1.174555 9.344558 1.979865 28 6 0 1.292230 9.826369 0.686058 29 6 0 0.322376 10.622771 0.099417 30 6 0 -0.806473 10.941934 0.845704 31 6 0 -0.921982 10.458228 2.137360 32 1 0 4.026177 11.775214 6.052839 33 1 0 0.868633 12.478529 3.437755 34 1 0 0.945605 7.984817 5.312579 35 1 0 -2.220454 8.939501 4.125039 36 1 0 -2.753211 7.027938 8.941052 37 1 0 -1.004613 6.851826 10.484432 38 1 0 0.662297 5.848890 11.990683 39 1 0 3.167244 4.937576 8.618020 40 1 0 1.476111 5.923188 7.103260 41 1 0 1.956082 8.733258 2.410515 42 1 0 0.450906 10.982991 -0.913988 43 1 0 -1.596985 11.561111 0.438683 44 1 0 -0.943552 11.046093 4.882737 45 1 0 -0.223652 10.055653 6.165876 46 1 0 -0.469838 6.482153 3.610078 47 1 0 -2.246579 6.478262 3.596300 48 1 0 -1.352080 7.411004 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883068 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657310 4.243055 4.783706 0.000000 5 N 5.457421 3.892352 5.519509 2.831194 0.000000 6 N 5.954390 5.199172 6.141917 3.099747 1.351858 7 N 7.647131 5.328100 5.423249 4.425923 2.190393 8 N 2.553919 5.241693 7.437404 2.783591 4.357240 9 N 9.351044 12.652185 13.176781 9.014746 10.093914 10 C 7.234679 5.852690 6.038319 4.031952 2.081428 11 C 6.608475 4.021402 5.055865 3.740476 1.346164 12 C 4.090934 3.025073 5.796089 2.419829 1.445020 13 C 4.033543 2.886471 4.877463 1.401765 2.486856 14 C 2.846977 2.997428 5.891885 2.439366 3.844582 15 C 3.720815 3.816030 5.637316 2.943093 5.041746 16 C 1.735411 4.208418 7.182824 2.951203 4.266601 17 C 1.718988 6.302286 9.547701 5.001568 5.918649 18 C 2.540568 6.318596 8.806906 4.098762 5.320589 19 C 8.194541 11.539021 12.278790 7.984384 9.099807 20 C 3.987160 7.602868 9.506983 4.770109 6.011925 21 C 4.706510 8.671141 10.841312 6.078096 6.976833 22 C 6.080501 9.897083 11.638582 6.961500 7.877673 23 C 6.763046 10.175549 11.235111 6.767964 7.932896 24 C 6.292302 9.286400 9.952529 5.622324 7.096583 25 C 4.975338 7.971273 9.017710 4.492486 6.088349 26 C 5.258595 2.375871 3.621111 2.354238 2.988155 27 C 6.427488 3.624454 2.346125 2.639980 3.601065 28 C 7.596572 4.077689 1.341832 4.024515 4.605690 29 C 7.833827 3.615441 2.349018 4.937374 5.084694 30 C 6.909899 2.342864 3.606159 4.790532 4.668677 31 C 5.585899 1.356201 4.063618 3.680688 3.659286 32 H 8.025298 6.927665 6.686737 4.764219 3.122740 33 H 6.785054 3.404643 4.804673 4.206872 2.134918 34 H 4.161073 4.787424 5.732195 0.972175 3.181406 35 H 2.842370 2.270591 6.225242 3.355502 4.123209 36 H 2.456182 7.211413 10.626210 6.064420 6.843614 37 H 4.434248 8.667320 11.355518 6.574575 7.217380 38 H 6.781114 10.749778 12.675691 7.977844 8.713827 39 H 7.115222 9.737492 9.805954 5.812661 7.433552 40 H 4.912356 7.368178 8.028621 3.656137 5.614930 41 H 6.573998 4.512184 2.589265 2.239648 3.708514 42 H 8.868337 4.502383 2.591687 5.980164 6.046537 43 H 7.344741 2.553842 4.505050 5.759924 5.404800 44 H 4.135780 2.329999 6.124309 3.358678 2.077348 45 H 3.526218 3.860522 6.737920 2.721040 2.040443 46 H 4.215357 4.656484 5.524669 2.599150 5.152863 47 H 3.474432 4.393260 6.614869 3.929793 5.952885 48 H 4.613722 3.486337 4.917001 3.333111 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398734 0.000000 9 N 9.100678 11.175441 7.627123 0.000000 10 C 1.319702 1.359452 5.716845 9.863456 0.000000 11 C 2.204624 1.319010 5.631368 11.256532 2.085747 12 C 2.431240 3.600223 3.344640 9.973134 3.468411 13 C 3.306400 4.366743 2.962405 9.985080 4.271130 14 C 4.622080 5.864337 2.476476 10.042619 5.717524 15 C 5.742159 6.868063 3.183283 10.375385 6.750395 16 C 4.726287 6.417831 1.301853 8.886861 5.984807 17 C 6.033285 8.042570 2.304955 7.760770 7.351779 18 C 5.232274 7.346798 1.379421 6.863855 6.534469 19 C 8.173228 10.307428 6.484836 1.159361 9.022295 20 C 5.595441 7.824910 2.463133 5.389185 6.814864 21 C 6.471193 8.728875 3.725669 4.831383 7.652932 22 C 7.183341 9.437149 4.870681 3.508399 8.254214 23 C 7.121638 9.323007 5.081258 2.595482 8.092807 24 C 6.330799 8.477045 4.247757 3.511519 7.298186 25 C 5.517817 7.689177 2.868506 4.834466 6.619316 26 C 4.024345 4.287819 4.429089 11.333671 4.617024 27 C 4.372383 4.324783 5.201067 11.518751 4.693292 28 C 5.442081 4.869221 6.552436 12.836611 5.519258 29 C 6.135257 5.351693 7.218101 13.914619 6.206403 30 C 5.893322 5.317941 6.687393 13.771190 6.148695 31 C 4.906082 4.807180 5.354912 12.545094 5.404209 32 H 2.098215 2.150214 6.342873 9.564121 1.080494 33 H 3.232649 2.146600 6.114376 12.199576 3.145692 34 H 3.202233 4.927504 1.966940 8.146777 4.305335 35 H 5.104494 6.116479 3.317562 10.935907 6.145195 36 H 6.901376 8.940217 3.346979 7.715121 8.209255 37 H 6.826927 9.047428 4.063640 5.635277 8.037853 38 H 7.997707 10.237895 5.828307 3.487439 9.038810 39 H 6.603446 8.626242 4.888795 3.493175 7.444766 40 H 5.139394 7.188760 2.523423 5.649302 6.209946 41 H 4.155177 4.372992 4.953639 10.722331 4.479330 42 H 7.073265 6.061224 8.293278 14.919005 7.018051 43 H 6.690706 6.008187 7.443076 14.676153 6.926322 44 H 3.255773 3.979194 4.044512 10.890354 4.123807 45 H 2.502199 4.191024 2.731035 9.126941 3.740116 46 H 5.628949 6.876473 3.004058 9.653209 6.615563 47 H 6.645645 7.868867 3.484517 10.566677 7.719458 48 H 6.080895 6.860947 4.186629 11.334622 6.941923 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335056 1.553699 0.000000 14 C 4.762294 2.551280 1.564316 0.000000 15 C 5.832538 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965915 2.521941 1.506184 2.487805 17 C 7.210440 4.769468 4.811997 3.916854 4.687011 18 C 6.649009 4.352006 4.261480 3.669976 4.361559 19 C 10.301149 8.900608 8.905053 8.915000 9.277657 20 C 7.345718 5.317526 5.269166 4.933198 5.495955 21 C 8.312676 6.334455 6.497538 6.138745 6.788601 22 C 9.181228 7.409080 7.562005 7.335800 7.902924 23 C 9.185256 7.609011 7.601140 7.532384 7.942864 24 C 8.317288 6.786446 6.583934 6.592431 6.877374 25 C 7.354864 5.599150 5.334717 5.232531 5.566717 26 C 3.216469 2.511380 1.526214 2.538027 3.006611 27 C 3.576545 3.563397 2.531939 3.630151 3.686236 28 C 4.216919 4.698322 3.806014 4.781103 4.692900 29 C 4.543105 5.059324 4.349490 5.134536 5.135805 30 C 4.259464 4.380693 3.848675 4.428380 4.669340 31 C 3.604032 3.107280 2.563102 3.124892 3.632418 32 H 3.128629 4.454070 5.201105 6.624739 7.603783 33 H 1.080631 2.860859 3.519092 4.817732 5.829464 34 H 4.300708 2.633962 1.925158 2.514950 3.107310 35 H 4.893977 2.756403 2.167180 1.092588 2.155763 36 H 8.136121 5.727734 5.871005 4.953767 5.687197 37 H 8.550305 6.477423 6.781735 6.302586 7.069209 38 H 10.009004 8.260488 8.517888 8.265959 8.884866 39 H 8.570559 7.253303 6.931607 7.069102 7.214369 40 H 6.821222 5.133865 4.631721 4.609499 4.785477 41 H 3.857961 3.799342 2.721948 3.871905 3.835835 42 H 5.366759 6.103510 5.432286 6.186893 6.105138 43 H 4.927928 5.063785 4.697642 5.102190 5.382965 44 H 2.751290 1.090912 2.188850 2.817114 4.234469 45 H 3.312671 1.090596 2.180958 2.755736 4.191774 46 H 5.994967 4.213036 2.775189 2.167291 1.091779 47 H 6.796050 4.718853 3.511429 2.173522 1.092624 48 H 5.799541 4.243881 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203860 4.268398 1.436123 2.793710 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154427 3.755272 2.486269 3.722422 1.399143 26 C 3.866663 6.242883 5.754610 10.281931 6.760439 27 C 4.885349 7.247013 6.567746 10.532138 7.383051 28 C 6.141402 8.539978 7.921682 11.870669 8.765023 29 C 6.585694 8.989283 8.557560 12.909191 9.551823 30 C 5.872032 8.206540 7.956216 12.714927 9.086099 31 C 4.524479 6.840032 6.597472 11.468011 7.751223 32 H 6.774318 7.957648 7.052848 8.817799 7.121577 33 H 5.701588 7.617232 7.188095 11.214185 8.035755 34 H 2.487024 4.230354 3.210628 7.090608 3.800893 35 H 2.119610 4.263430 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822159 2.755158 2.728327 4.586173 2.159835 38 H 6.860842 5.079870 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019697 2.683993 4.596740 2.149218 41 H 4.908749 7.154324 6.300322 9.778816 6.929026 42 H 7.651473 10.057410 9.635884 13.929382 10.624356 43 H 6.513393 8.760461 8.651376 13.601944 9.856087 44 H 3.364947 5.100214 4.956946 9.801720 6.065834 45 H 2.568498 3.917405 3.500291 8.041160 4.420135 46 H 2.772273 4.813600 4.207724 8.592623 5.106693 47 H 2.698932 4.504270 4.415918 9.460087 5.607685 48 H 3.440136 5.718224 5.414470 10.252812 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013329 9.053788 9.017381 7.926571 6.721324 27 C 8.694427 9.601430 9.366924 8.164342 7.084970 28 C 10.077655 10.985417 10.729322 9.507215 8.451369 29 C 10.826227 11.833638 11.705052 10.538866 9.401742 30 C 10.295030 11.402321 11.435765 10.363499 9.137750 31 C 8.936938 10.068057 10.160364 9.137833 7.880402 32 H 7.866708 8.298184 8.033249 7.295629 6.810070 33 H 9.035072 9.989326 10.047232 9.157466 8.112854 34 H 5.114260 5.997733 5.838534 4.730279 3.554188 35 H 6.792626 8.061667 8.388935 7.537092 6.164099 36 H 2.942402 4.260643 5.270330 5.276463 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259324 9.051461 8.684889 7.429762 6.452057 42 H 11.904649 12.901148 12.745072 11.559524 10.443944 43 H 11.017378 12.176822 12.294170 11.268722 10.010362 44 H 7.000545 8.154972 8.480589 7.728966 6.503502 45 H 5.335874 6.428298 6.731704 6.032335 4.856124 46 H 6.466307 7.451894 7.321325 6.158936 4.928229 47 H 6.815234 7.969929 8.110018 7.133834 5.818976 48 H 7.846045 8.947726 8.940576 7.825812 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593556 5.534343 6.330466 7.105596 7.152840 33 H 3.019793 3.469985 3.845155 3.858333 3.447583 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754177 4.036326 4.995204 5.050249 4.094279 36 H 7.295968 8.321791 9.609460 10.027790 9.200208 37 H 8.305053 9.126343 10.494356 11.127868 10.472503 38 H 10.023823 10.615958 12.000487 12.818256 12.341270 39 H 8.158866 8.213246 9.504314 10.629267 10.594888 40 H 5.918623 6.168135 7.513262 8.512990 8.339965 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975960 4.909028 4.966077 4.040702 45 H 3.460738 4.470271 5.690243 6.117327 5.424888 46 H 3.333223 3.681709 4.778970 5.486079 5.257826 47 H 4.013778 4.746860 5.674725 6.000390 5.437285 48 H 2.671091 3.207122 3.963394 4.282218 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445906 0.000000 33 H 2.996489 4.159736 0.000000 34 H 4.437078 4.940143 4.869737 0.000000 35 H 2.818408 7.125874 4.747582 3.513631 0.000000 36 H 7.836486 8.765757 8.550613 5.269029 5.208828 37 H 9.093215 8.317909 9.210021 5.642258 6.802833 38 H 10.992902 9.038528 10.823459 7.017087 8.929192 39 H 9.444486 7.353313 9.433172 5.014708 8.076482 40 H 7.139860 6.469345 7.535081 2.781778 5.624281 41 H 3.366510 5.177385 4.032966 3.162784 4.519466 42 H 3.386875 7.870632 4.620475 6.928486 6.058367 43 H 2.134827 7.948870 3.989406 6.558164 4.566265 44 H 2.807694 5.157419 2.724676 3.622857 2.577269 45 H 4.108366 4.585926 3.808682 2.526586 3.065620 46 H 4.264095 7.361910 6.146358 2.675815 3.060784 47 H 4.441080 8.569700 6.762610 3.924967 2.517528 48 H 3.087274 7.838001 5.632257 3.766525 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338938 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741847 4.295192 4.955271 2.475047 0.000000 41 H 8.230034 8.803046 10.088264 7.376126 5.490785 42 H 11.091917 12.211021 13.890075 11.609681 9.535665 43 H 9.704473 11.110596 13.083674 11.552950 9.254549 44 H 5.990857 6.998185 8.950563 8.256208 6.085199 45 H 4.823622 5.433630 7.239484 6.611044 4.565649 46 H 5.825029 6.905026 8.480406 6.379151 4.037509 47 H 5.396776 7.009164 8.906364 7.543266 5.144443 48 H 6.716267 8.127398 9.939378 8.087544 5.699660 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962425 4.521264 0.000000 45 H 4.539020 7.172130 6.078913 1.773605 0.000000 46 H 3.520157 6.447672 6.092949 4.761682 4.400297 47 H 4.914616 6.921829 6.018960 4.921167 4.846925 48 H 3.562725 5.185062 4.589838 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988785688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564286223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000007 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2017 706. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000170 0.000000162 0.000000010 2 9 0.000000199 0.000000883 0.000000594 3 9 -0.000000136 0.000000869 0.000000034 4 8 -0.000000010 0.000000090 -0.000000013 5 7 0.000000240 -0.000000081 0.000000521 6 7 0.000000515 -0.000000362 0.000000524 7 7 0.000000537 -0.000000325 0.000000790 8 7 -0.000000293 0.000000031 -0.000000134 9 7 -0.000000170 -0.000001797 -0.000001111 10 6 0.000000362 -0.000000270 0.000000386 11 6 0.000000503 0.000000292 0.000000677 12 6 0.000000135 0.000000021 0.000000435 13 6 -0.000000097 0.000000389 0.000000212 14 6 -0.000000060 0.000000526 0.000000074 15 6 -0.000000366 0.000000671 -0.000000191 16 6 0.000000224 0.000000049 0.000000129 17 6 -0.000000074 -0.000000271 -0.000000037 18 6 0.000000147 -0.000000284 -0.000000589 19 6 -0.000000203 -0.000001638 -0.000000988 20 6 -0.000000130 -0.000000686 -0.000000423 21 6 -0.000000047 -0.000000967 -0.000000397 22 6 -0.000000047 -0.000001274 -0.000000585 23 6 -0.000000118 -0.000001276 -0.000000792 24 6 -0.000000238 -0.000000942 -0.000000827 25 6 -0.000000130 -0.000000721 -0.000000645 26 6 0.000000061 0.000000645 0.000000233 27 6 -0.000000075 0.000000594 0.000000104 28 6 -0.000000182 0.000000894 0.000000311 29 6 -0.000000005 0.000001179 0.000000388 30 6 0.000000054 0.000001155 0.000000625 31 6 -0.000000004 0.000000901 0.000000507 32 1 0.000000440 -0.000000651 0.000000467 33 1 0.000000390 0.000000362 0.000000774 34 1 -0.000000100 -0.000000044 -0.000000207 35 1 -0.000000027 0.000000620 0.000000244 36 1 -0.000000031 -0.000000368 -0.000000076 37 1 0.000000039 -0.000000919 -0.000000269 38 1 -0.000000002 -0.000001458 -0.000000585 39 1 -0.000000275 -0.000001021 -0.000000934 40 1 -0.000000243 -0.000000485 -0.000000579 41 1 -0.000000163 0.000000436 -0.000000052 42 1 -0.000000042 0.000001362 0.000000522 43 1 0.000000112 0.000001357 0.000000765 44 1 0.000000309 0.000000294 0.000000617 45 1 0.000000238 -0.000000054 0.000000350 46 1 -0.000000377 0.000000505 -0.000000396 47 1 -0.000000362 0.000000747 -0.000000304 48 1 -0.000000329 0.000000859 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000507 RMS 0.000000091 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 1.34D-10 DEPred=-4.83D-12 R=-2.78D+01 Trust test=-2.78D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00090 0.00297 0.00325 0.00428 0.00780 Eigenvalues --- 0.01014 0.01253 0.01401 0.01644 0.01712 Eigenvalues --- 0.01866 0.01998 0.02060 0.02105 0.02136 Eigenvalues --- 0.02160 0.02170 0.02191 0.02204 0.02211 Eigenvalues --- 0.02219 0.02226 0.02239 0.02245 0.02256 Eigenvalues --- 0.02274 0.02276 0.02298 0.02405 0.02484 Eigenvalues --- 0.02680 0.02976 0.03461 0.04114 0.04343 Eigenvalues --- 0.04596 0.04866 0.05281 0.05583 0.05613 Eigenvalues --- 0.05781 0.05880 0.06256 0.06632 0.07191 Eigenvalues --- 0.08104 0.08159 0.09416 0.11381 0.12459 Eigenvalues --- 0.14586 0.15405 0.15756 0.15888 0.15945 Eigenvalues --- 0.15996 0.16001 0.16003 0.16005 0.16006 Eigenvalues --- 0.16008 0.16027 0.16070 0.16578 0.18214 Eigenvalues --- 0.18800 0.20215 0.21500 0.22013 0.22258 Eigenvalues --- 0.22608 0.22886 0.23520 0.23767 0.23862 Eigenvalues --- 0.24442 0.24606 0.24923 0.25004 0.25082 Eigenvalues --- 0.25179 0.25816 0.25935 0.26780 0.27927 Eigenvalues --- 0.28693 0.29248 0.29956 0.30831 0.31845 Eigenvalues --- 0.32810 0.33621 0.34364 0.34549 0.34613 Eigenvalues --- 0.34648 0.34795 0.35051 0.35378 0.35391 Eigenvalues --- 0.35498 0.35503 0.35569 0.35598 0.35741 Eigenvalues --- 0.35920 0.35934 0.35994 0.36348 0.37026 Eigenvalues --- 0.38820 0.39440 0.40036 0.42242 0.42527 Eigenvalues --- 0.43007 0.43409 0.44301 0.45362 0.45864 Eigenvalues --- 0.46865 0.47016 0.47347 0.47654 0.47787 Eigenvalues --- 0.47933 0.48280 0.48599 0.50313 0.51966 Eigenvalues --- 0.52781 0.53334 0.54041 0.55755 0.59503 Eigenvalues --- 0.64346 0.68096 1.28087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.62838366D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.20430 0.28688 0.43809 0.14248 -0.07175 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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-3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 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=-3.767895D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925173 6.666754 2 9 0 -2.032091 10.800155 2.837378 3 9 0 2.387644 9.510139 -0.021459 4 8 0 1.075917 8.398691 4.442609 5 7 0 1.120324 11.153821 5.092950 6 7 0 2.125792 10.890936 5.957499 7 7 0 2.739717 12.499709 4.489651 8 7 0 -0.505159 7.357796 6.483468 9 7 0 3.779313 4.284783 11.994630 10 6 0 3.068368 11.722563 5.555551 11 6 0 1.508194 12.107783 4.225962 12 6 0 -0.107257 10.392675 5.135212 13 6 0 -0.066055 9.168017 4.179966 14 6 0 -1.360494 8.308927 4.362930 15 6 0 -1.357670 7.090939 3.428096 16 6 0 -1.491113 7.853080 5.792521 17 6 0 -2.205361 7.240718 8.035378 18 6 0 -0.886388 7.012512 7.763408 19 6 0 2.993009 4.750008 11.280901 20 6 0 0.113070 6.438018 8.683201 21 6 0 -0.104028 6.415772 10.065688 22 6 0 0.834633 5.860883 10.920556 23 6 0 2.016606 5.324462 10.398239 24 6 0 2.249139 5.351208 9.019386 25 6 0 1.301611 5.904904 8.172554 26 6 0 0.048617 9.657474 2.738920 27 6 0 1.174555 9.344559 1.979866 28 6 0 1.292230 9.826368 0.686059 29 6 0 0.322377 10.622770 0.099417 30 6 0 -0.806472 10.941933 0.845703 31 6 0 -0.921982 10.458227 2.137360 32 1 0 4.026180 11.775210 6.052832 33 1 0 0.868632 12.478531 3.437756 34 1 0 0.945604 7.984817 5.312580 35 1 0 -2.220454 8.939503 4.125040 36 1 0 -2.753212 7.027937 8.941053 37 1 0 -1.004617 6.851817 10.484432 38 1 0 0.662293 5.848881 11.990682 39 1 0 3.167248 4.937585 8.618020 40 1 0 1.476115 5.923198 7.103261 41 1 0 1.956082 8.733259 2.410517 42 1 0 0.450907 10.982988 -0.913988 43 1 0 -1.596985 11.561110 0.438682 44 1 0 -0.943552 11.046095 4.882737 45 1 0 -0.223652 10.055654 6.165876 46 1 0 -0.469837 6.482155 3.610079 47 1 0 -2.246579 6.478262 3.596303 48 1 0 -1.352082 7.411005 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883069 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457423 3.892353 5.519508 2.831193 0.000000 6 N 5.954393 5.199173 6.141913 3.099744 1.351858 7 N 7.647133 5.328100 5.423245 4.425922 2.190393 8 N 2.553919 5.241692 7.437403 2.783590 4.357240 9 N 9.351044 12.652184 13.176778 9.014744 10.093913 10 C 7.234681 5.852690 6.038314 4.031950 2.081428 11 C 6.608477 4.021402 5.055864 3.740476 1.346164 12 C 4.090936 3.025074 5.796089 2.419829 1.445020 13 C 4.033544 2.886471 4.877464 1.401765 2.486856 14 C 2.846978 2.997428 5.891885 2.439366 3.844581 15 C 3.720815 3.816029 5.637316 2.943093 5.041746 16 C 1.735411 4.208418 7.182824 2.951203 4.266602 17 C 1.718988 6.302287 9.547701 5.001568 5.918651 18 C 2.540568 6.318596 8.806905 4.098761 5.320590 19 C 8.194541 11.539021 12.278788 7.984382 9.099807 20 C 3.987160 7.602869 9.506982 4.770108 6.011926 21 C 4.706510 8.671143 10.841313 6.078096 6.976838 22 C 6.080501 9.897085 11.638582 6.961500 7.877677 23 C 6.763046 10.175549 11.235109 6.767962 7.932896 24 C 6.292302 9.286398 9.952526 5.622321 7.096579 25 C 4.975339 7.971271 9.017707 4.492483 6.088345 26 C 5.258596 2.375871 3.621111 2.354238 2.988154 27 C 6.427489 3.624454 2.346125 2.639980 3.601064 28 C 7.596573 4.077689 1.341832 4.024515 4.605689 29 C 7.833828 3.615441 2.349018 4.937374 5.084694 30 C 6.909900 2.342864 3.606159 4.790533 4.668677 31 C 5.585900 1.356201 4.063618 3.680688 3.659287 32 H 8.025301 6.927665 6.686730 4.764216 3.122740 33 H 6.785055 3.404643 4.804675 4.206874 2.134918 34 H 4.161073 4.787424 5.732195 0.972175 3.181407 35 H 2.842371 2.270591 6.225242 3.355502 4.123209 36 H 2.456182 7.211414 10.626210 6.064420 6.843616 37 H 4.434248 8.667325 11.355520 6.574577 7.217387 38 H 6.781114 10.749781 12.675692 7.977846 8.713832 39 H 7.115222 9.737489 9.805948 5.812656 7.433545 40 H 4.912356 7.368174 8.028615 3.656131 5.614922 41 H 6.573999 4.512184 2.589265 2.239648 3.708512 42 H 8.868338 4.502383 2.591687 5.980164 6.046537 43 H 7.344742 2.553842 4.505050 5.759924 5.404800 44 H 4.135782 2.330000 6.124308 3.358677 2.077348 45 H 3.526219 3.860523 6.737920 2.721040 2.040444 46 H 4.215357 4.656483 5.524668 2.599149 5.152861 47 H 3.474431 4.393260 6.614870 3.929792 5.952885 48 H 4.613721 3.486336 4.917002 3.333112 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398734 0.000000 9 N 9.100678 11.175441 7.627123 0.000000 10 C 1.319702 1.359452 5.716845 9.863456 0.000000 11 C 2.204624 1.319010 5.631368 11.256532 2.085747 12 C 2.431240 3.600223 3.344640 9.973133 3.468411 13 C 3.306398 4.366741 2.962404 9.985079 4.271129 14 C 4.622079 5.864336 2.476476 10.042619 5.717523 15 C 5.742157 6.868062 3.183282 10.375384 6.750393 16 C 4.726287 6.417831 1.301852 8.886860 5.984807 17 C 6.033288 8.042572 2.304955 7.760770 7.351781 18 C 5.232276 7.346799 1.379421 6.863855 6.534471 19 C 8.173228 10.307428 6.484836 1.159361 9.022296 20 C 5.595442 7.824911 2.463133 5.389185 6.814865 21 C 6.471198 8.728881 3.725669 4.831383 7.652938 22 C 7.183346 9.437155 4.870681 3.508400 8.254219 23 C 7.121638 9.323008 5.081258 2.595482 8.092807 24 C 6.330794 8.477041 4.247757 3.511519 7.298182 25 C 5.517813 7.689172 2.868506 4.834466 6.619312 26 C 4.024343 4.287817 4.429089 11.333669 4.617022 27 C 4.372379 4.324780 5.201067 11.518749 4.693287 28 C 5.442078 4.869217 6.552436 12.836608 5.519254 29 C 6.135255 5.351690 7.218101 13.914617 6.206400 30 C 5.893321 5.317939 6.687393 13.771189 6.148693 31 C 4.906081 4.807178 5.354911 12.545093 5.404208 32 H 2.098215 2.150214 6.342873 9.564121 1.080494 33 H 3.232649 2.146600 6.114376 12.199576 3.145692 34 H 3.202233 4.927505 1.966939 8.146775 4.305334 35 H 5.104494 6.116478 3.317562 10.935907 6.145195 36 H 6.901379 8.940220 3.346979 7.715122 8.209258 37 H 6.826937 9.047437 4.063641 5.635277 8.037863 38 H 7.997715 10.237903 5.828307 3.487439 9.038819 39 H 6.603437 8.626234 4.888794 3.493175 7.444757 40 H 5.139385 7.188751 2.523422 5.649302 6.209936 41 H 4.155172 4.372988 4.953639 10.722328 4.479325 42 H 7.073263 6.061222 8.293277 14.919004 7.018048 43 H 6.690706 6.008186 7.443075 14.676152 6.926321 44 H 3.255774 3.979193 4.044512 10.890354 4.123807 45 H 2.502200 4.191025 2.731035 9.126941 3.740117 46 H 5.628945 6.876470 3.004058 9.653208 6.615560 47 H 6.645643 7.868865 3.484515 10.566675 7.719456 48 H 6.080894 6.860946 4.186629 11.334621 6.941922 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335056 1.553699 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832537 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965916 2.521941 1.506184 2.487805 17 C 7.210441 4.769469 4.811998 3.916855 4.687010 18 C 6.649010 4.352007 4.261480 3.669976 4.361558 19 C 10.301149 8.900608 8.905052 8.914999 9.277656 20 C 7.345719 5.317526 5.269166 4.933197 5.495954 21 C 8.312680 6.334458 6.497540 6.138745 6.788600 22 C 9.181232 7.409082 7.562006 7.335800 7.902922 23 C 9.185257 7.609010 7.601140 7.532383 7.942863 24 C 8.317285 6.786443 6.583931 6.592430 6.877373 25 C 7.354860 5.599147 5.334715 5.232530 5.566717 26 C 3.216469 2.511380 1.526214 2.538027 3.006611 27 C 3.576544 3.563397 2.531939 3.630151 3.686236 28 C 4.216919 4.698322 3.806014 4.781103 4.692900 29 C 4.543105 5.059324 4.349490 5.134536 5.135805 30 C 4.259464 4.380693 3.848675 4.428379 4.669339 31 C 3.604032 3.107280 2.563102 3.124891 3.632418 32 H 3.128629 4.454070 5.201103 6.624738 7.603781 33 H 1.080631 2.860859 3.519093 4.817732 5.829465 34 H 4.300709 2.633962 1.925158 2.514949 3.107309 35 H 4.893976 2.756403 2.167180 1.092588 2.155763 36 H 8.136123 5.727736 5.871006 4.953767 5.687196 37 H 8.550312 6.477429 6.781738 6.302587 7.069207 38 H 10.009010 8.260492 8.517889 8.265960 8.884865 39 H 8.570552 7.253298 6.931603 7.069100 7.214369 40 H 6.821215 5.133859 4.631716 4.609497 4.785477 41 H 3.857960 3.799341 2.721948 3.871905 3.835836 42 H 5.366759 6.103511 5.432286 6.186893 6.105137 43 H 4.927928 5.063785 4.697642 5.102190 5.382964 44 H 2.751289 1.090912 2.188850 2.817113 4.234469 45 H 3.312671 1.090596 2.180958 2.755736 4.191775 46 H 5.994965 4.213035 2.775188 2.167290 1.091779 47 H 6.796050 4.718853 3.511429 2.173522 1.092623 48 H 5.799541 4.243882 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793710 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754610 10.281930 6.760438 27 C 4.885349 7.247014 6.567746 10.532137 7.383050 28 C 6.141402 8.539978 7.921681 11.870667 8.765022 29 C 6.585694 8.989283 8.557560 12.909190 9.551822 30 C 5.872032 8.206541 7.956217 12.714926 9.086098 31 C 4.524479 6.840033 6.597473 11.468010 7.751223 32 H 6.774319 7.957652 7.052850 8.817800 7.121579 33 H 5.701588 7.617234 7.188096 11.214186 8.035755 34 H 2.487024 4.230354 3.210628 7.090607 3.800893 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822160 2.755157 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874422 4.633319 2.675160 3.403462 40 H 3.774510 4.019698 2.683993 4.596740 2.149219 41 H 4.908750 7.154324 6.300322 9.778814 6.929025 42 H 7.651473 10.057411 9.635884 13.929380 10.624356 43 H 6.513393 8.760462 8.651376 13.601943 9.856087 44 H 3.364948 5.100216 4.956947 9.801720 6.065835 45 H 2.568498 3.917407 3.500292 8.041161 4.420136 46 H 2.772273 4.813599 4.207724 8.592622 5.106692 47 H 2.698931 4.504268 4.415916 9.460084 5.607682 48 H 3.440136 5.718223 5.414469 10.252812 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013330 9.053788 9.017380 7.926568 6.721321 27 C 8.694428 9.601431 9.366922 8.164338 7.084967 28 C 10.077655 10.985417 10.729321 9.507212 8.451365 29 C 10.826228 11.833639 11.705051 10.538863 9.401739 30 C 10.295032 11.402322 11.435764 10.363497 9.137747 31 C 8.936939 10.068059 10.160363 9.137830 7.880399 32 H 7.866716 8.298191 8.033250 7.295624 6.810066 33 H 9.035076 9.989330 10.047233 9.157463 8.112851 34 H 5.114261 5.997733 5.838533 4.730276 3.554185 35 H 6.792627 8.061668 8.388935 7.537092 6.164098 36 H 2.942401 4.260642 5.270331 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051461 8.684887 7.429758 6.452054 42 H 11.904651 12.901149 12.745071 11.559521 10.443941 43 H 11.017380 12.176823 12.294169 11.268719 10.010360 44 H 7.000548 8.154975 8.480589 7.728964 6.503499 45 H 5.335877 6.428301 6.731704 6.032332 4.856121 46 H 6.466306 7.451892 7.321324 6.158935 4.928228 47 H 6.815231 7.969925 8.110015 7.133833 5.818975 48 H 7.846045 8.947725 8.940575 7.825812 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593553 5.534337 6.330460 7.105592 7.152837 33 H 3.019794 3.469987 3.845157 3.858335 3.447585 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036326 4.995204 5.050249 4.094279 36 H 7.295969 8.321791 9.609461 10.027791 9.200209 37 H 8.305056 9.126346 10.494359 11.127872 10.472507 38 H 10.023825 10.615960 12.000488 12.818258 12.341272 39 H 8.158861 8.213241 9.504309 10.629262 10.594883 40 H 5.918618 6.168130 7.513257 8.512985 8.339960 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975960 4.909028 4.966078 4.040703 45 H 3.460738 4.470271 5.690243 6.117328 5.424888 46 H 3.333221 3.681708 4.778968 5.486077 5.257824 47 H 4.013779 4.746860 5.674725 6.000391 5.437285 48 H 2.671093 3.207124 3.963395 4.282218 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445904 0.000000 33 H 2.996490 4.159735 0.000000 34 H 4.437078 4.940143 4.869739 0.000000 35 H 2.818408 7.125873 4.747582 3.513630 0.000000 36 H 7.836487 8.765762 8.550614 5.269029 5.208829 37 H 9.093219 8.317920 9.210028 5.642260 6.802834 38 H 10.992905 9.038538 10.823464 7.017088 8.929193 39 H 9.444482 7.353303 9.433167 5.014704 8.076481 40 H 7.139856 6.469334 7.535075 2.781772 5.624279 41 H 3.366510 5.177377 4.032968 3.162784 4.519467 42 H 3.386875 7.870628 4.620478 6.928485 6.058367 43 H 2.134826 7.948869 3.989407 6.558164 4.566264 44 H 2.807694 5.157419 2.724675 3.622857 2.577269 45 H 4.108366 4.585927 3.808682 2.526587 3.065620 46 H 4.264093 7.361906 6.146358 2.675814 3.060784 47 H 4.441081 8.569697 6.762611 3.924965 2.517529 48 H 3.087273 7.837999 5.632258 3.766525 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475047 0.000000 41 H 8.230035 8.803048 10.088265 7.376120 5.490779 42 H 11.091918 12.211024 13.890077 11.609676 9.535660 43 H 9.704474 11.110599 13.083676 11.552946 9.254545 44 H 5.990859 6.998191 8.950567 8.256204 6.085194 45 H 4.823624 5.433636 7.239489 6.611040 4.565643 46 H 5.825029 6.905025 8.480405 6.379151 4.037510 47 H 5.396774 7.009160 8.906360 7.543265 5.144444 48 H 6.716266 8.127398 9.939377 8.087544 5.699660 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962425 4.521265 0.000000 45 H 4.539019 7.172131 6.078914 1.773605 0.000000 46 H 3.520157 6.447670 6.092947 4.761681 4.400296 47 H 4.914617 6.921829 6.018960 4.921167 4.846925 48 H 3.562727 5.185062 4.589837 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989504936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565005420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3229 2699. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 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 -0.000000156 0.000000247 -0.000000003 2 9 0.000000158 0.000000907 0.000000641 3 9 -0.000000234 0.000000908 0.000000114 4 8 -0.000000093 0.000000157 -0.000000128 5 7 0.000000347 -0.000000252 0.000000427 6 7 0.000000323 -0.000000196 0.000000616 7 7 0.000000372 -0.000000224 0.000000877 8 7 -0.000000285 -0.000000130 -0.000000044 9 7 -0.000000173 -0.000001923 -0.000001045 10 6 0.000000457 -0.000000266 0.000000416 11 6 0.000000704 0.000000305 0.000000508 12 6 0.000000072 0.000000083 0.000000449 13 6 0.000000044 0.000000265 0.000000145 14 6 -0.000000184 0.000000457 0.000000028 15 6 -0.000000256 0.000000642 -0.000000216 16 6 0.000000255 0.000000070 0.000000078 17 6 0.000000001 -0.000000243 0.000000010 18 6 0.000000145 -0.000000239 -0.000000652 19 6 -0.000000286 -0.000001459 -0.000001119 20 6 -0.000000095 -0.000000686 -0.000000443 21 6 0.000000026 -0.000000847 -0.000000380 22 6 0.000000059 -0.000001187 -0.000000562 23 6 -0.000000086 -0.000001330 -0.000000792 24 6 -0.000000249 -0.000001115 -0.000000745 25 6 -0.000000254 -0.000000781 -0.000000625 26 6 0.000000008 0.000000616 0.000000298 27 6 -0.000000134 0.000000636 0.000000131 28 6 -0.000000022 0.000000869 0.000000164 29 6 -0.000000047 0.000001173 0.000000488 30 6 0.000000047 0.000001174 0.000000565 31 6 0.000000064 0.000000861 0.000000483 32 1 0.000000420 -0.000000620 0.000000513 33 1 0.000000384 0.000000284 0.000000792 34 1 -0.000000099 -0.000000053 -0.000000119 35 1 -0.000000021 0.000000608 0.000000252 36 1 -0.000000044 -0.000000335 -0.000000086 37 1 0.000000074 -0.000000843 -0.000000276 38 1 0.000000032 -0.000001390 -0.000000607 39 1 -0.000000348 -0.000001093 -0.000000938 40 1 -0.000000285 -0.000000552 -0.000000588 41 1 -0.000000145 0.000000409 -0.000000058 42 1 -0.000000042 0.000001358 0.000000516 43 1 0.000000128 0.000001345 0.000000761 44 1 0.000000305 0.000000303 0.000000632 45 1 0.000000265 -0.000000069 0.000000345 46 1 -0.000000422 0.000000505 -0.000000393 47 1 -0.000000399 0.000000754 -0.000000294 48 1 -0.000000331 0.000000900 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000123 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= -6.37D-11 DEPred=-3.77D-12 R= 1.69D+01 Trust test= 1.69D+01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00003 0.00284 0.00354 0.00539 0.00721 Eigenvalues --- 0.00992 0.01229 0.01442 0.01529 0.01660 Eigenvalues --- 0.01815 0.01953 0.02034 0.02059 0.02105 Eigenvalues --- 0.02150 0.02168 0.02176 0.02201 0.02211 Eigenvalues --- 0.02220 0.02224 0.02234 0.02244 0.02258 Eigenvalues --- 0.02273 0.02278 0.02305 0.02334 0.02469 Eigenvalues --- 0.02607 0.02758 0.03384 0.04058 0.04382 Eigenvalues --- 0.04648 0.05133 0.05357 0.05541 0.05586 Eigenvalues --- 0.05648 0.05884 0.06412 0.06882 0.07203 Eigenvalues --- 0.07954 0.08145 0.09321 0.11639 0.12687 Eigenvalues --- 0.15087 0.15294 0.15802 0.15839 0.15967 Eigenvalues --- 0.15997 0.16001 0.16004 0.16007 0.16011 Eigenvalues --- 0.16013 0.16023 0.16088 0.16796 0.18451 Eigenvalues --- 0.18917 0.19686 0.21658 0.22015 0.22340 Eigenvalues --- 0.22766 0.22935 0.23535 0.23907 0.24340 Eigenvalues --- 0.24418 0.24720 0.24951 0.25020 0.25165 Eigenvalues --- 0.25453 0.25919 0.26126 0.26706 0.27283 Eigenvalues --- 0.28971 0.29119 0.30090 0.30744 0.32398 Eigenvalues --- 0.33629 0.34055 0.34521 0.34586 0.34615 Eigenvalues --- 0.34788 0.34878 0.35232 0.35344 0.35479 Eigenvalues --- 0.35523 0.35562 0.35569 0.35614 0.35640 Eigenvalues --- 0.35971 0.36005 0.36204 0.37197 0.37348 Eigenvalues --- 0.38657 0.40144 0.42382 0.42638 0.43274 Eigenvalues --- 0.43382 0.44774 0.45735 0.45872 0.46347 Eigenvalues --- 0.46932 0.47037 0.47391 0.47724 0.48025 Eigenvalues --- 0.48293 0.49190 0.49509 0.51829 0.52854 Eigenvalues --- 0.53124 0.53967 0.55683 0.59486 0.63941 Eigenvalues --- 0.67438 0.68974 1.27823 Eigenvalue 1 is 2.84D-05 Eigenvector: D66 D68 D14 D34 D65 1 -0.26194 -0.23530 -0.21444 -0.21082 -0.20625 D13 D64 D67 D73 D74 1 -0.19969 -0.18443 -0.17961 0.17632 0.17386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.70398642D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13717 0.62777 0.53203 -0.39136 0.09439 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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-3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.481698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925168 6.666751 2 9 0 -2.032093 10.800156 2.837377 3 9 0 2.387642 9.510142 -0.021459 4 8 0 1.075914 8.398689 4.442606 5 7 0 1.120325 11.153815 5.092954 6 7 0 2.125789 10.890929 5.957509 7 7 0 2.739726 12.499697 4.489661 8 7 0 -0.505160 7.357796 6.483466 9 7 0 3.779317 4.284795 11.994631 10 6 0 3.068368 11.722553 5.555563 11 6 0 1.508203 12.107775 4.225966 12 6 0 -0.107259 10.392674 5.135211 13 6 0 -0.066058 9.168016 4.179964 14 6 0 -1.360496 8.308926 4.362928 15 6 0 -1.357673 7.090939 3.428094 16 6 0 -1.491115 7.853079 5.792520 17 6 0 -2.205362 7.240714 8.035376 18 6 0 -0.886387 7.012511 7.763406 19 6 0 2.993013 4.750018 11.280901 20 6 0 0.113072 6.438020 8.683199 21 6 0 -0.104026 6.415775 10.065686 22 6 0 0.834635 5.860890 10.920555 23 6 0 2.016609 5.324468 10.398239 24 6 0 2.249142 5.351212 9.019385 25 6 0 1.301613 5.904906 8.172553 26 6 0 0.048615 9.657474 2.738919 27 6 0 1.174553 9.344559 1.979865 28 6 0 1.292229 9.826370 0.686059 29 6 0 0.322376 10.622773 0.099417 30 6 0 -0.806473 10.941936 0.845703 31 6 0 -0.921984 10.458229 2.137359 32 1 0 4.026178 11.775199 6.052850 33 1 0 0.868646 12.478522 3.437754 34 1 0 0.945601 7.984815 5.312578 35 1 0 -2.220457 8.939502 4.125039 36 1 0 -2.753211 7.027931 8.941051 37 1 0 -1.004616 6.851821 10.484429 38 1 0 0.662296 5.848889 11.990681 39 1 0 3.167251 4.937590 8.618019 40 1 0 1.476116 5.923198 7.103260 41 1 0 1.956080 8.733259 2.410515 42 1 0 0.450906 10.982993 -0.913988 43 1 0 -1.596985 11.561113 0.438682 44 1 0 -0.943550 11.046096 4.882733 45 1 0 -0.223658 10.055653 6.165875 46 1 0 -0.469841 6.482154 3.610076 47 1 0 -2.246583 6.478262 3.596300 48 1 0 -1.352085 7.411005 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457424 3.892357 5.519508 2.831191 0.000000 6 N 5.954390 5.199177 6.141921 3.099746 1.351858 7 N 7.647135 5.328109 5.423247 4.425918 2.190393 8 N 2.553919 5.241692 7.437402 2.783588 4.357234 9 N 9.351044 12.652183 13.176776 9.014743 10.093900 10 C 7.234679 5.852697 6.038322 4.031949 2.081428 11 C 6.608480 4.021411 5.055861 3.740471 1.346164 12 C 4.090938 3.025074 5.796089 2.419829 1.445020 13 C 4.033544 2.886471 4.877463 1.401765 2.486856 14 C 2.846978 2.997429 5.891886 2.439365 3.844581 15 C 3.720813 3.816030 5.637318 2.943093 5.041745 16 C 1.735411 4.208419 7.182824 2.951202 4.266599 17 C 1.718989 6.302289 9.547701 5.001567 5.918648 18 C 2.540568 6.318597 8.806904 4.098759 5.320584 19 C 8.194541 11.539019 12.278786 7.984381 9.099795 20 C 3.987160 7.602869 9.506981 4.770107 6.011917 21 C 4.706510 8.671142 10.841311 6.078095 6.976828 22 C 6.080500 9.897083 11.638580 6.961498 7.877666 23 C 6.763046 10.175548 11.235107 6.767961 7.932885 24 C 6.292302 9.286399 9.952525 5.622320 7.096569 25 C 4.975339 7.971272 9.017706 4.492482 6.088337 26 C 5.258597 2.375871 3.621111 2.354238 2.988156 27 C 6.427489 3.624454 2.346125 2.639980 3.601065 28 C 7.596573 4.077689 1.341832 4.024514 4.605690 29 C 7.833829 3.615441 2.349018 4.937374 5.084696 30 C 6.909902 2.342863 3.606159 4.790532 4.668681 31 C 5.585902 1.356201 4.063619 3.680688 3.659290 32 H 8.025297 6.927672 6.686742 4.764217 3.122740 33 H 6.785062 3.404652 4.804663 4.206866 2.134918 34 H 4.161073 4.787424 5.732195 0.972175 3.181403 35 H 2.842371 2.270592 6.225244 3.355502 4.123210 36 H 2.456183 7.211417 10.626210 6.064419 6.843614 37 H 4.434247 8.667322 11.355518 6.574575 7.217378 38 H 6.781113 10.749779 12.675689 7.977844 8.713821 39 H 7.115222 9.737489 9.805948 5.812656 7.433535 40 H 4.912357 7.368176 8.028616 3.656131 5.614915 41 H 6.573999 4.512184 2.589265 2.239648 3.708511 42 H 8.868339 4.502383 2.591688 5.980164 6.046540 43 H 7.344744 2.553842 4.505050 5.759924 5.404804 44 H 4.135789 2.329999 6.124305 3.358677 2.077349 45 H 3.526219 3.860522 6.737921 2.721042 2.040443 46 H 4.215355 4.656483 5.524669 2.599149 5.152860 47 H 3.474429 4.393260 6.614871 3.929792 5.952884 48 H 4.613720 3.486336 4.917003 3.333112 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436390 6.398726 0.000000 9 N 9.100660 11.175417 7.627124 0.000000 10 C 1.319702 1.359451 5.716836 9.863431 0.000000 11 C 2.204624 1.319010 5.631362 11.256515 2.085747 12 C 2.431241 3.600223 3.344637 9.973129 3.468412 13 C 3.306400 4.366742 2.962403 9.985078 4.271130 14 C 4.622079 5.864337 2.476476 10.042619 5.717523 15 C 5.742157 6.868062 3.183283 10.375388 6.750394 16 C 4.726283 6.417828 1.301852 8.886860 5.984803 17 C 6.033280 8.042568 2.304955 7.760769 7.351774 18 C 5.232265 7.346790 1.379421 6.863855 6.534459 19 C 8.173211 10.307406 6.484836 1.159361 9.022273 20 C 5.595429 7.824897 2.463133 5.389185 6.814850 21 C 6.471182 8.728866 3.725669 4.831383 7.652920 22 C 7.183328 9.437136 4.870681 3.508399 8.254198 23 C 7.121621 9.322988 5.081258 2.595482 8.092786 24 C 6.330780 8.477023 4.247757 3.511519 7.298163 25 C 5.517800 7.689157 2.868507 4.834466 6.619296 26 C 4.024348 4.287821 4.429088 11.333668 4.617027 27 C 4.372386 4.324782 5.201066 11.518748 4.693294 28 C 5.442085 4.869221 6.552435 12.836607 5.519262 29 C 6.135262 5.351697 7.218101 13.914615 6.206410 30 C 5.893328 5.317948 6.687393 13.771187 6.148702 31 C 4.906087 4.807186 5.354911 12.545092 5.404215 32 H 2.098214 2.150214 6.342863 9.564092 1.080494 33 H 3.232649 2.146601 6.114372 12.199562 3.145692 34 H 3.202230 4.927498 1.966937 8.146775 4.305330 35 H 5.104494 6.116482 3.317562 10.935907 6.145197 36 H 6.901371 8.940216 3.346979 7.715120 8.209250 37 H 6.826921 9.047423 4.063640 5.635277 8.037845 38 H 7.997697 10.237884 5.828307 3.487439 9.038797 39 H 6.603424 8.626215 4.888795 3.493175 7.444739 40 H 5.139375 7.188738 2.523424 5.649302 6.209923 41 H 4.155178 4.372986 4.953638 10.722327 4.479329 42 H 7.073271 6.061230 8.293277 14.919002 7.018059 43 H 6.690713 6.008197 7.443076 14.676150 6.926331 44 H 3.255773 3.979194 4.044514 10.890352 4.123807 45 H 2.502199 4.191025 2.731033 9.126938 3.740116 46 H 5.628946 6.876468 3.004059 9.653212 6.615559 47 H 6.645643 7.868866 3.484518 10.566681 7.719456 48 H 6.080896 6.860948 4.186630 11.334624 6.941924 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335055 1.553699 0.000000 14 C 4.762294 2.551280 1.564316 0.000000 15 C 5.832537 3.921637 2.558873 1.535388 0.000000 16 C 5.436215 2.965915 2.521941 1.506184 2.487805 17 C 7.210440 4.769470 4.811997 3.916854 4.687009 18 C 6.649005 4.352005 4.261479 3.669976 4.361558 19 C 10.301134 8.900604 8.905051 8.915000 9.277659 20 C 7.345710 5.317523 5.269165 4.933197 5.495955 21 C 8.312670 6.334454 6.497538 6.138745 6.788601 22 C 9.181220 7.409078 7.562004 7.335800 7.902924 23 C 9.185242 7.609006 7.601138 7.532384 7.942866 24 C 8.317271 6.786440 6.583931 6.592431 6.877376 25 C 7.354850 5.599145 5.334715 5.232531 5.566720 26 C 3.216470 2.511380 1.526214 2.538027 3.006611 27 C 3.576542 3.563396 2.531939 3.630152 3.686237 28 C 4.216917 4.698321 3.806014 4.781104 4.692901 29 C 4.543107 5.059324 4.349490 5.134537 5.135806 30 C 4.259469 4.380693 3.848675 4.428381 4.669341 31 C 3.604037 3.107280 2.563102 3.124892 3.632418 32 H 3.128628 4.454070 5.201106 6.624738 7.603782 33 H 1.080631 2.860859 3.519090 4.817733 5.829463 34 H 4.300703 2.633962 1.925158 2.514949 3.107308 35 H 4.893980 2.756404 2.167181 1.092588 2.155763 36 H 8.136123 5.727737 5.871006 4.953767 5.687195 37 H 8.550303 6.477424 6.781736 6.302585 7.069207 38 H 10.008997 8.260488 8.517887 8.265959 8.884867 39 H 8.570538 7.253296 6.931604 7.069102 7.214373 40 H 6.821205 5.133858 4.631717 4.609499 4.785480 41 H 3.857954 3.799341 2.721948 3.871905 3.835836 42 H 5.366762 6.103510 5.432286 6.186894 6.105139 43 H 4.927935 5.063785 4.697642 5.102191 5.382965 44 H 2.751290 1.090912 2.188850 2.817116 4.234471 45 H 3.312672 1.090596 2.180959 2.755735 4.191774 46 H 5.994963 4.213035 2.775188 2.167290 1.091779 47 H 6.796051 4.718853 3.511429 2.173522 1.092624 48 H 5.799542 4.243882 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537543 1.474781 4.229831 0.000000 21 C 4.716970 3.036164 2.503733 3.720638 1.399606 22 C 5.972828 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154427 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754609 10.281929 6.760437 27 C 4.885349 7.247013 6.567745 10.532135 7.383049 28 C 6.141402 8.539978 7.921680 11.870665 8.765021 29 C 6.585695 8.989284 8.557560 12.909188 9.551821 30 C 5.872033 8.206542 7.956216 12.714924 9.086098 31 C 4.524479 6.840034 6.597472 11.468009 7.751222 32 H 6.774313 7.957641 7.052836 8.817772 7.121561 33 H 5.701589 7.617236 7.188093 11.214172 8.035749 34 H 2.487023 4.230353 3.210626 7.090606 3.800891 35 H 2.119610 4.263431 4.327903 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609303 2.937696 37 H 4.822159 2.755157 2.728327 4.586173 2.159835 38 H 6.860842 5.079869 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403461 40 H 3.774511 4.019697 2.683993 4.596740 2.149218 41 H 4.908749 7.154323 6.300320 9.778813 6.929023 42 H 7.651474 10.057411 9.635883 13.929379 10.624355 43 H 6.513394 8.760464 8.651376 13.601941 9.856087 44 H 3.364952 5.100221 4.956950 9.801718 6.065836 45 H 2.568497 3.917405 3.500290 8.041158 4.420133 46 H 2.772272 4.813598 4.207724 8.592626 5.106694 47 H 2.698932 4.504268 4.415917 9.460089 5.607685 48 H 3.440136 5.718223 5.414469 10.252815 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013328 9.053787 9.017379 7.926567 6.721321 27 C 8.694426 9.601429 9.366921 8.164338 7.084966 28 C 10.077653 10.985415 10.729319 9.507211 8.451365 29 C 10.826226 11.833637 11.705050 10.538862 9.401739 30 C 10.295030 11.402320 11.435763 10.363496 9.137747 31 C 8.936938 10.068057 10.160362 9.137830 7.880399 32 H 7.866693 8.298166 8.033224 7.295601 6.810047 33 H 9.035069 9.989320 10.047221 9.157452 8.112842 34 H 5.114259 5.997732 5.838532 4.730276 3.554184 35 H 6.792625 8.061667 8.388935 7.537092 6.164099 36 H 2.942401 4.260642 5.270329 5.276463 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259322 9.051459 8.684886 7.429757 6.452053 42 H 11.904649 12.901147 12.745069 11.559520 10.443941 43 H 11.017379 12.176822 12.294168 11.268719 10.010360 44 H 7.000548 8.154974 8.480588 7.728963 6.503500 45 H 5.335874 6.428297 6.731701 6.032331 4.856121 46 H 6.466308 7.451895 7.321327 6.158939 4.928231 47 H 6.815234 7.969929 8.110020 7.133838 5.818980 48 H 7.846046 8.947727 8.940578 7.825815 6.543761 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593559 5.534346 6.330471 7.105604 7.152847 33 H 3.019790 3.469977 3.845148 3.858330 3.447586 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036327 4.995206 5.050251 4.094281 36 H 7.295969 8.321791 9.609461 10.027792 9.200211 37 H 8.305054 9.126343 10.494356 11.127869 10.472504 38 H 10.023823 10.615957 12.000486 12.818255 12.341270 39 H 8.158862 8.213240 9.504308 10.629262 10.594883 40 H 5.918619 6.168130 7.513257 8.512986 8.339961 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975957 4.909024 4.966074 4.040699 45 H 3.460738 4.470271 5.690243 6.117327 5.424887 46 H 3.333222 3.681709 4.778969 5.486078 5.257826 47 H 4.013779 4.746861 5.674726 6.000392 5.437286 48 H 2.671093 3.207124 3.963396 4.282219 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445913 0.000000 33 H 2.996493 4.159735 0.000000 34 H 4.437078 4.940139 4.869732 0.000000 35 H 2.818410 7.125874 4.747587 3.513630 0.000000 36 H 7.836489 8.765750 8.550618 5.269028 5.208829 37 H 9.093216 8.317899 9.210022 5.642258 6.802832 38 H 10.992902 9.038511 10.823455 7.017087 8.929192 39 H 9.444483 7.353281 9.433154 5.014704 8.076482 40 H 7.139857 6.469320 7.535066 2.781772 5.624281 41 H 3.366510 5.177385 4.032955 3.162784 4.519468 42 H 3.386875 7.870641 4.620473 6.928485 6.058369 43 H 2.134827 7.948879 3.989412 6.558164 4.566267 44 H 2.807691 5.157419 2.724677 3.622858 2.577272 45 H 4.108365 4.585926 3.808683 2.526589 3.065618 46 H 4.264094 7.361906 6.146354 2.675814 3.060784 47 H 4.441081 8.569697 6.762611 3.924965 2.517528 48 H 3.087274 7.838002 5.632257 3.766525 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475047 0.000000 41 H 8.230034 8.803046 10.088262 7.376120 5.490779 42 H 11.091919 12.211021 13.890075 11.609676 9.535661 43 H 9.704477 11.110597 13.083674 11.552946 9.254547 44 H 5.990865 6.998191 8.950565 8.256203 6.085196 45 H 4.823623 5.433631 7.239485 6.611039 4.565644 46 H 5.825027 6.905025 8.480407 6.379155 4.037513 47 H 5.396774 7.009162 8.906364 7.543271 5.144448 48 H 6.716266 8.127397 9.939379 8.087547 5.699663 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457458 5.962421 4.521262 0.000000 45 H 4.539021 7.172130 6.078912 1.773605 0.000000 46 H 3.520157 6.447672 6.092948 4.761683 4.400297 47 H 4.914618 6.921830 6.018962 4.921170 4.846924 48 H 3.562727 5.185063 4.589839 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991222725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566723236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2371 79. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000205 0.000000148 0.000000183 2 9 0.000000066 0.000000907 0.000000726 3 9 -0.000000289 0.000000919 0.000000181 4 8 -0.000000100 0.000000209 -0.000000164 5 7 0.000000441 0.000000003 0.000000507 6 7 0.000000079 -0.000000326 0.000000280 7 7 0.000000373 0.000000060 0.000000564 8 7 0.000000161 -0.000000248 -0.000000204 9 7 -0.000000134 -0.000001947 -0.000001058 10 6 0.000000566 -0.000000492 0.000000655 11 6 0.000000218 -0.000000077 0.000000681 12 6 0.000000405 0.000000436 0.000000395 13 6 0.000000182 0.000000115 0.000000273 14 6 -0.000000097 0.000000520 -0.000000029 15 6 -0.000000360 0.000000552 -0.000000298 16 6 -0.000000468 0.000000357 -0.000000327 17 6 0.000000052 -0.000000252 -0.000000143 18 6 -0.000000371 -0.000000345 0.000000170 19 6 -0.000000182 -0.000001532 -0.000000996 20 6 -0.000000164 -0.000000601 -0.000000440 21 6 -0.000000003 -0.000000946 -0.000000415 22 6 -0.000000201 -0.000001169 -0.000000563 23 6 -0.000000112 -0.000001338 -0.000000770 24 6 -0.000000161 -0.000001041 -0.000000890 25 6 -0.000000168 -0.000000675 -0.000000562 26 6 -0.000000007 0.000000632 0.000000239 27 6 -0.000000154 0.000000674 0.000000152 28 6 -0.000000010 0.000000930 0.000000009 29 6 -0.000000082 0.000001124 0.000000580 30 6 0.000000099 0.000001150 0.000000437 31 6 0.000000176 0.000000826 0.000000425 32 1 0.000000547 -0.000000628 0.000000537 33 1 0.000000471 0.000000333 0.000000921 34 1 -0.000000082 -0.000000045 -0.000000099 35 1 0.000000022 0.000000606 0.000000272 36 1 0.000000049 -0.000000305 -0.000000249 37 1 0.000000110 -0.000000923 -0.000000294 38 1 0.000000026 -0.000001460 -0.000000611 39 1 -0.000000278 -0.000001065 -0.000000933 40 1 -0.000000232 -0.000000508 -0.000000693 41 1 -0.000000139 0.000000418 -0.000000030 42 1 -0.000000030 0.000001332 0.000000536 43 1 0.000000117 0.000001322 0.000000785 44 1 0.000000300 0.000000242 0.000000703 45 1 0.000000227 -0.000000082 0.000000323 46 1 -0.000000354 0.000000501 -0.000000372 47 1 -0.000000380 0.000000764 -0.000000273 48 1 -0.000000335 0.000000925 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001947 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000336 RMS 0.000000067 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= -8.46D-11 DEPred=-5.48D-12 R= 1.54D+01 Trust test= 1.54D+01 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00004 0.00257 0.00349 0.00482 0.00885 Eigenvalues --- 0.00942 0.01237 0.01369 0.01653 0.01821 Eigenvalues --- 0.01947 0.01993 0.02053 0.02104 0.02131 Eigenvalues --- 0.02155 0.02169 0.02197 0.02202 0.02211 Eigenvalues --- 0.02224 0.02229 0.02238 0.02245 0.02254 Eigenvalues --- 0.02276 0.02301 0.02312 0.02313 0.02480 Eigenvalues --- 0.02758 0.03014 0.03969 0.04124 0.04637 Eigenvalues --- 0.04888 0.05243 0.05538 0.05596 0.05643 Eigenvalues --- 0.05818 0.05986 0.06570 0.07103 0.07258 Eigenvalues --- 0.08080 0.08224 0.08443 0.09892 0.13396 Eigenvalues --- 0.14616 0.15026 0.15714 0.15828 0.15979 Eigenvalues --- 0.15992 0.16000 0.16004 0.16006 0.16008 Eigenvalues --- 0.16011 0.16034 0.16078 0.16953 0.17680 Eigenvalues --- 0.18456 0.19530 0.21998 0.22053 0.22377 Eigenvalues --- 0.22850 0.22989 0.23547 0.23796 0.24163 Eigenvalues --- 0.24543 0.24775 0.24924 0.24993 0.25073 Eigenvalues --- 0.25483 0.25986 0.26229 0.26860 0.27263 Eigenvalues --- 0.29109 0.29342 0.29708 0.30464 0.31499 Eigenvalues --- 0.33272 0.33745 0.34399 0.34560 0.34603 Eigenvalues --- 0.34694 0.34846 0.34943 0.35184 0.35417 Eigenvalues --- 0.35500 0.35524 0.35544 0.35575 0.35608 Eigenvalues --- 0.35921 0.36000 0.36138 0.36696 0.37174 Eigenvalues --- 0.38243 0.40019 0.41494 0.42479 0.42755 Eigenvalues --- 0.43038 0.43705 0.45473 0.45864 0.46001 Eigenvalues --- 0.46946 0.47028 0.47453 0.47846 0.47953 Eigenvalues --- 0.48296 0.48774 0.49114 0.51765 0.52745 Eigenvalues --- 0.53195 0.53964 0.55670 0.59359 0.62702 Eigenvalues --- 0.67714 0.90554 1.27930 Eigenvalue 1 is 4.26D-05 Eigenvector: D13 D18 D12 D19 D17 1 0.42810 -0.32930 0.30430 -0.30030 -0.27558 D9 D63 D7 D5 D65 1 -0.23755 -0.21636 -0.17413 -0.17311 -0.16715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.42146414D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.40500 0.16543 0.39102 0.18092 -0.14237 Iteration 1 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82941 0.00000 0.00000 0.00000 0.00000 2.82941 D74 -0.31147 0.00000 0.00000 0.00000 0.00000 -0.31147 D75 -0.32532 0.00000 0.00000 0.00000 0.00000 -0.32532 D76 2.81698 0.00000 0.00000 0.00000 0.00000 2.81698 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.232524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988503 7.925168 6.666752 2 9 0 -2.032090 10.800159 2.837380 3 9 0 2.387640 9.510136 -0.021462 4 8 0 1.075917 8.398689 4.442607 5 7 0 1.120327 11.153818 5.092950 6 7 0 2.125793 10.890936 5.957503 7 7 0 2.739719 12.499709 4.489655 8 7 0 -0.505159 7.357796 6.483468 9 7 0 3.779313 4.284788 11.994633 10 6 0 3.068368 11.722564 5.555555 11 6 0 1.508197 12.107781 4.225962 12 6 0 -0.107255 10.392674 5.135212 13 6 0 -0.066055 9.168016 4.179965 14 6 0 -1.360494 8.308927 4.362929 15 6 0 -1.357672 7.090940 3.428095 16 6 0 -1.491113 7.853079 5.792521 17 6 0 -2.205362 7.240713 8.035376 18 6 0 -0.886387 7.012510 7.763407 19 6 0 2.993010 4.750013 11.280903 20 6 0 0.113071 6.438018 8.683201 21 6 0 -0.104028 6.415774 10.065687 22 6 0 0.834633 5.860887 10.920556 23 6 0 2.016607 5.324464 10.398240 24 6 0 2.249140 5.351208 9.019387 25 6 0 1.301612 5.904903 8.172554 26 6 0 0.048617 9.657474 2.738920 27 6 0 1.174553 9.344557 1.979864 28 6 0 1.292228 9.826367 0.686057 29 6 0 0.322375 10.622771 0.099417 30 6 0 -0.806472 10.941936 0.845705 31 6 0 -0.921982 10.458230 2.137361 32 1 0 4.026180 11.775214 6.052840 33 1 0 0.868637 12.478525 3.437753 34 1 0 0.945603 7.984814 5.312578 35 1 0 -2.220454 8.939503 4.125040 36 1 0 -2.753212 7.027929 8.941050 37 1 0 -1.004617 6.851820 10.484430 38 1 0 0.662293 5.848886 11.990682 39 1 0 3.167249 4.937585 8.618021 40 1 0 1.476115 5.923195 7.103261 41 1 0 1.956079 8.733255 2.410513 42 1 0 0.450905 10.982991 -0.913988 43 1 0 -1.596984 11.561115 0.438685 44 1 0 -0.943549 11.046094 4.882738 45 1 0 -0.223650 10.055653 6.165876 46 1 0 -0.469840 6.482155 3.610076 47 1 0 -2.246582 6.478264 3.596300 48 1 0 -1.352084 7.411007 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657312 4.243055 4.783706 0.000000 5 N 5.457427 3.892351 5.519510 2.831193 0.000000 6 N 5.954397 5.199172 6.141921 3.099749 1.351858 7 N 7.647137 5.328099 5.423254 4.425925 2.190393 8 N 2.553919 5.241692 7.437403 2.783590 4.357239 9 N 9.351043 12.652183 13.176781 9.014745 10.093909 10 C 7.234685 5.852690 6.038324 4.031955 2.081428 11 C 6.608481 4.021401 5.055867 3.740476 1.346164 12 C 4.090940 3.025073 5.796090 2.419829 1.445020 13 C 4.033545 2.886471 4.877464 1.401765 2.486856 14 C 2.846978 2.997428 5.891884 2.439366 3.844582 15 C 3.720812 3.816030 5.637314 2.943093 5.041746 16 C 1.735411 4.208419 7.182824 2.951204 4.266602 17 C 1.718989 6.302288 9.547701 5.001569 5.918654 18 C 2.540568 6.318596 8.806905 4.098761 5.320590 19 C 8.194541 11.539019 12.278791 7.984383 9.099803 20 C 3.987160 7.602868 9.506983 4.770109 6.011924 21 C 4.706510 8.671141 10.841313 6.078096 6.976835 22 C 6.080500 9.897082 11.638583 6.961500 7.877673 23 C 6.763046 10.175548 11.235111 6.767963 7.932892 24 C 6.292302 9.286398 9.952528 5.622322 7.096577 25 C 4.975339 7.971272 9.017709 4.492484 6.088344 26 C 5.258597 2.375871 3.621111 2.354238 2.988154 27 C 6.427489 3.624454 2.346125 2.639980 3.601065 28 C 7.596573 4.077689 1.341832 4.024515 4.605690 29 C 7.833828 3.615441 2.349018 4.937374 5.084694 30 C 6.909901 2.342864 3.606159 4.790532 4.668676 31 C 5.585901 1.356201 4.063618 3.680688 3.659286 32 H 8.025305 6.927665 6.686743 4.764223 3.122740 33 H 6.785059 3.404641 4.804672 4.206871 2.134918 34 H 4.161074 4.787424 5.732195 0.972175 3.181407 35 H 2.842371 2.270592 6.225242 3.355502 4.123209 36 H 2.456183 7.211416 10.626210 6.064421 6.843620 37 H 4.434247 8.667321 11.355519 6.574576 7.217384 38 H 6.781113 10.749778 12.675693 7.977845 8.713828 39 H 7.115222 9.737489 9.805952 5.812658 7.433543 40 H 4.912357 7.368176 8.028618 3.656133 5.614922 41 H 6.573999 4.512183 2.589265 2.239648 3.708514 42 H 8.868338 4.502383 2.591688 5.980164 6.046537 43 H 7.344743 2.553842 4.505050 5.759924 5.404799 44 H 4.135786 2.329998 6.124309 3.358677 2.077349 45 H 3.526224 3.860522 6.737921 2.721040 2.040444 46 H 4.215354 4.656484 5.524666 2.599149 5.152862 47 H 3.474428 4.393261 6.614867 3.929792 5.952885 48 H 4.613720 3.486337 4.916999 3.333112 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436399 6.398734 0.000000 9 N 9.100674 11.175436 7.627124 0.000000 10 C 1.319702 1.359451 5.716846 9.863452 0.000000 11 C 2.204624 1.319010 5.631367 11.256528 2.085747 12 C 2.431241 3.600223 3.344638 9.973130 3.468412 13 C 3.306402 4.366744 2.962404 9.985079 4.271132 14 C 4.622081 5.864338 2.476476 10.042620 5.717526 15 C 5.742160 6.868064 3.183284 10.375388 6.750397 16 C 4.726289 6.417832 1.301852 8.886860 5.984809 17 C 6.033291 8.042575 2.304955 7.760769 7.351784 18 C 5.232276 7.346799 1.379421 6.863855 6.534471 19 C 8.173224 10.307424 6.484836 1.159361 9.022292 20 C 5.595442 7.824910 2.463133 5.389185 6.814865 21 C 6.471195 8.728878 3.725669 4.831383 7.652935 22 C 7.183342 9.437150 4.870681 3.508399 8.254215 23 C 7.121635 9.323004 5.081258 2.595482 8.092804 24 C 6.330793 8.477040 4.247757 3.511519 7.298181 25 C 5.517813 7.689172 2.868507 4.834466 6.619312 26 C 4.024346 4.287820 4.429089 11.333670 4.617026 27 C 4.372385 4.324787 5.201067 11.518751 4.693295 28 C 5.442084 4.869224 6.552435 12.836611 5.519262 29 C 6.135258 5.351694 7.218101 13.914619 6.206405 30 C 5.893323 5.317941 6.687393 13.771189 6.148696 31 C 4.906083 4.807180 5.354911 12.545093 5.404210 32 H 2.098215 2.150214 6.342874 9.564117 1.080494 33 H 3.232649 2.146601 6.114374 12.199572 3.145692 34 H 3.202237 4.927508 1.966938 8.146776 4.305339 35 H 5.104496 6.116480 3.317562 10.935907 6.145197 36 H 6.901382 8.940224 3.346979 7.715120 8.209262 37 H 6.826932 9.047433 4.063640 5.635277 8.037858 38 H 7.997710 10.237898 5.828307 3.487439 9.038813 39 H 6.603437 8.626234 4.888795 3.493175 7.444757 40 H 5.139387 7.188753 2.523424 5.649302 6.209939 41 H 4.155180 4.372996 4.953639 10.722331 4.479335 42 H 7.073267 6.061226 8.293277 14.919005 7.018054 43 H 6.690707 6.008187 7.443075 14.676152 6.926322 44 H 3.255773 3.979193 4.044511 10.890351 4.123806 45 H 2.502199 4.191024 2.731034 9.126938 3.740116 46 H 5.628950 6.876473 3.004059 9.653212 6.615565 47 H 6.645647 7.868868 3.484518 10.566680 7.719460 48 H 6.080897 6.860949 4.186630 11.334625 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335056 1.553699 0.000000 14 C 4.762294 2.551280 1.564316 0.000000 15 C 5.832537 3.921637 2.558873 1.535388 0.000000 16 C 5.436217 2.965916 2.521941 1.506184 2.487805 17 C 7.210444 4.769472 4.811999 3.916855 4.687009 18 C 6.649010 4.352007 4.261480 3.669976 4.361558 19 C 10.301145 8.900605 8.905052 8.915000 9.277659 20 C 7.345717 5.317525 5.269166 4.933198 5.495956 21 C 8.312677 6.334456 6.497539 6.138745 6.788601 22 C 9.181229 7.409079 7.562005 7.335800 7.902924 23 C 9.185253 7.609008 7.601139 7.532384 7.942866 24 C 8.317283 6.786441 6.583932 6.592432 6.877376 25 C 7.354860 5.599146 5.334716 5.232531 5.566720 26 C 3.216469 2.511380 1.526214 2.538027 3.006611 27 C 3.576546 3.563398 2.531939 3.630150 3.686234 28 C 4.216920 4.698323 3.806015 4.781103 4.692899 29 C 4.543105 5.059324 4.349490 5.134536 5.135804 30 C 4.259463 4.380693 3.848675 4.428380 4.669340 31 C 3.604032 3.107280 2.563102 3.124892 3.632418 32 H 3.128629 4.454070 5.201108 6.624741 7.603786 33 H 1.080631 2.860859 3.519091 4.817731 5.829462 34 H 4.300709 2.633963 1.925157 2.514949 3.107308 35 H 4.893977 2.756404 2.167181 1.092588 2.155763 36 H 8.136127 5.727739 5.871007 4.953767 5.687195 37 H 8.550309 6.477425 6.781736 6.302585 7.069207 38 H 10.009005 8.260489 8.517888 8.265959 8.884867 39 H 8.570551 7.253298 6.931605 7.069102 7.214373 40 H 6.821215 5.133860 4.631718 4.609500 4.785481 41 H 3.857963 3.799343 2.721948 3.871904 3.835833 42 H 5.366760 6.103511 5.432286 6.186892 6.105136 43 H 4.927927 5.063785 4.697642 5.102190 5.382964 44 H 2.751289 1.090912 2.188850 2.817114 4.234470 45 H 3.312671 1.090596 2.180958 2.755737 4.191775 46 H 5.994966 4.213035 2.775188 2.167290 1.091779 47 H 6.796050 4.718853 3.511429 2.173522 1.092623 48 H 5.799541 4.243882 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615141 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716970 3.036164 2.503733 3.720638 1.399606 22 C 5.972828 4.412454 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420117 25 C 4.154427 3.755272 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754610 10.281931 6.760438 27 C 4.885349 7.247014 6.567746 10.532138 7.383050 28 C 6.141402 8.539978 7.921681 11.870669 8.765023 29 C 6.585694 8.989284 8.557560 12.909191 9.551822 30 C 5.872032 8.206541 7.956216 12.714926 9.086098 31 C 4.524479 6.840034 6.597472 11.468010 7.751222 32 H 6.774321 7.957654 7.052851 8.817796 7.121579 33 H 5.701588 7.617237 7.188096 11.214181 8.035754 34 H 2.487024 4.230355 3.210627 7.090607 3.800893 35 H 2.119610 4.263431 4.327903 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609303 2.937696 37 H 4.822158 2.755157 2.728327 4.586173 2.159835 38 H 6.860842 5.079869 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774512 4.019697 2.683993 4.596740 2.149219 41 H 4.908749 7.154324 6.300321 9.778816 6.929026 42 H 7.651473 10.057411 9.635883 13.929382 10.624356 43 H 6.513393 8.760463 8.651376 13.601942 9.856087 44 H 3.364949 5.100219 4.956947 9.801717 6.065833 45 H 2.568499 3.917410 3.500292 8.041157 4.420134 46 H 2.772273 4.813598 4.207724 8.592626 5.106694 47 H 2.698932 4.504267 4.415917 9.460089 5.607685 48 H 3.440136 5.718222 5.414469 10.252815 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013329 9.053788 9.017380 7.926569 6.721322 27 C 8.694428 9.601431 9.366923 8.164340 7.084968 28 C 10.077655 10.985417 10.729322 9.507214 8.451367 29 C 10.826227 11.833639 11.705052 10.538865 9.401741 30 C 10.295030 11.402321 11.435764 10.363498 9.137748 31 C 8.936938 10.068057 10.160363 9.137831 7.880400 32 H 7.866712 8.298186 8.033247 7.295624 6.810067 33 H 9.035073 9.989326 10.047229 9.157460 8.112849 34 H 5.114261 5.997733 5.838533 4.730277 3.554186 35 H 6.792625 8.061667 8.388935 7.537092 6.164099 36 H 2.942401 4.260641 5.270329 5.276462 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051462 8.684889 7.429760 6.452055 42 H 11.904650 12.901149 12.745072 11.559523 10.443942 43 H 11.017378 12.176822 12.294169 11.268720 10.010361 44 H 7.000545 8.154972 8.480586 7.728962 6.503498 45 H 5.335874 6.428297 6.731701 6.032330 4.856120 46 H 6.466308 7.451895 7.321327 6.158939 4.928232 47 H 6.815234 7.969929 8.110019 7.133837 5.818979 48 H 7.846046 8.947727 8.940578 7.825815 6.543761 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593558 5.534347 6.330470 7.105599 7.152841 33 H 3.019790 3.469983 3.845153 3.858330 3.447580 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036325 4.995204 5.050249 4.094279 36 H 7.295970 8.321792 9.609461 10.027792 9.200210 37 H 8.305054 9.126344 10.494357 11.127869 10.472504 38 H 10.023824 10.615960 12.000488 12.818257 12.341270 39 H 8.158863 8.213243 9.504312 10.629265 10.594885 40 H 5.918620 6.168132 7.513260 8.512988 8.339963 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975960 4.909028 4.966077 4.040702 45 H 3.460738 4.470271 5.690244 6.117328 5.424888 46 H 3.333221 3.681707 4.778967 5.486077 5.257825 47 H 4.013778 4.746858 5.674723 6.000390 5.437285 48 H 2.671092 3.207121 3.963392 4.282217 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445907 0.000000 33 H 2.996486 4.159736 0.000000 34 H 4.437078 4.940149 4.869737 0.000000 35 H 2.818409 7.125875 4.747581 3.513630 0.000000 36 H 7.836488 8.765765 8.550619 5.269030 5.208829 37 H 9.093216 8.317915 9.210025 5.642259 6.802832 38 H 10.992902 9.038532 10.823460 7.017088 8.929192 39 H 9.444484 7.353304 9.433164 5.014705 8.076483 40 H 7.139858 6.469339 7.535074 2.781773 5.624281 41 H 3.366510 5.177391 4.032964 3.162784 4.519466 42 H 3.386875 7.870635 4.620473 6.928486 6.058367 43 H 2.134827 7.948871 3.989403 6.558164 4.566265 44 H 2.807693 5.157418 2.724676 3.622858 2.577269 45 H 4.108366 4.585926 3.808682 2.526588 3.065621 46 H 4.264094 7.361913 6.146355 2.675813 3.060784 47 H 4.441081 8.569703 6.762608 3.924964 2.517528 48 H 3.087274 7.838004 5.632254 3.766524 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286950 4.955022 4.298850 0.000000 40 H 4.741847 4.295192 4.955271 2.475047 0.000000 41 H 8.230035 8.803048 10.088265 7.376123 5.490782 42 H 11.091919 12.211022 13.890076 11.609679 9.535663 43 H 9.704476 11.110596 13.083674 11.552948 9.254548 44 H 5.990863 6.998187 8.950563 8.256203 6.085195 45 H 4.823628 5.433632 7.239485 6.611038 4.565643 46 H 5.825027 6.905026 8.480407 6.379156 4.037514 47 H 5.396773 7.009162 8.906364 7.543271 5.144448 48 H 6.716265 8.127397 9.939379 8.087548 5.699663 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962425 4.521264 0.000000 45 H 4.539020 7.172131 6.078913 1.773605 0.000000 46 H 3.520154 6.447670 6.092948 4.761682 4.400297 47 H 4.914614 6.921828 6.018961 4.921168 4.846926 48 H 3.562724 5.185060 4.589838 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987549520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563050078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000000124 0.000000162 2 9 0.000000119 0.000000891 0.000000633 3 9 -0.000000174 0.000000916 0.000000120 4 8 -0.000000050 0.000000082 -0.000000091 5 7 0.000000303 0.000000265 0.000000403 6 7 0.000000279 -0.000000406 0.000000473 7 7 0.000000481 -0.000000154 0.000000331 8 7 0.000000084 -0.000000144 -0.000000244 9 7 -0.000000138 -0.000001849 -0.000001098 10 6 0.000000366 -0.000000419 0.000000777 11 6 0.000000314 -0.000000062 0.000000776 12 6 0.000000379 0.000000150 0.000000366 13 6 -0.000000004 0.000000362 0.000000222 14 6 -0.000000122 0.000000466 -0.000000002 15 6 -0.000000332 0.000000611 -0.000000227 16 6 -0.000000248 0.000000263 -0.000000248 17 6 0.000000042 -0.000000146 -0.000000231 18 6 -0.000000278 -0.000000430 0.000000112 19 6 -0.000000050 -0.000001719 -0.000000839 20 6 -0.000000147 -0.000000612 -0.000000427 21 6 -0.000000030 -0.000000947 -0.000000549 22 6 -0.000000160 -0.000001183 -0.000000547 23 6 -0.000000213 -0.000001242 -0.000000802 24 6 -0.000000169 -0.000001018 -0.000000949 25 6 -0.000000210 -0.000000663 -0.000000565 26 6 -0.000000045 0.000000595 0.000000237 27 6 -0.000000077 0.000000672 0.000000105 28 6 -0.000000128 0.000000931 0.000000190 29 6 -0.000000071 0.000001143 0.000000509 30 6 0.000000095 0.000001127 0.000000477 31 6 0.000000080 0.000000859 0.000000508 32 1 0.000000536 -0.000000622 0.000000516 33 1 0.000000489 0.000000362 0.000000900 34 1 -0.000000083 -0.000000009 -0.000000127 35 1 0.000000018 0.000000616 0.000000267 36 1 0.000000050 -0.000000304 -0.000000203 37 1 0.000000100 -0.000000928 -0.000000284 38 1 0.000000045 -0.000001460 -0.000000586 39 1 -0.000000268 -0.000001064 -0.000000914 40 1 -0.000000249 -0.000000510 -0.000000661 41 1 -0.000000132 0.000000436 -0.000000025 42 1 -0.000000029 0.000001350 0.000000543 43 1 0.000000117 0.000001319 0.000000781 44 1 0.000000295 0.000000291 0.000000637 45 1 0.000000227 -0.000000085 0.000000356 46 1 -0.000000363 0.000000489 -0.000000391 47 1 -0.000000388 0.000000751 -0.000000278 48 1 -0.000000332 0.000000905 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000066 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 2.73D-12 DEPred=-2.23D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00022 0.00292 0.00440 0.00502 0.00815 Eigenvalues --- 0.00957 0.01293 0.01425 0.01648 0.01809 Eigenvalues --- 0.01961 0.01981 0.02053 0.02088 0.02111 Eigenvalues --- 0.02128 0.02153 0.02171 0.02189 0.02211 Eigenvalues --- 0.02219 0.02222 0.02238 0.02245 0.02249 Eigenvalues --- 0.02276 0.02279 0.02303 0.02366 0.02482 Eigenvalues --- 0.02598 0.02963 0.03240 0.03851 0.04587 Eigenvalues --- 0.04895 0.05182 0.05586 0.05626 0.05749 Eigenvalues --- 0.05930 0.06171 0.06517 0.06916 0.07100 Eigenvalues --- 0.07750 0.08201 0.08436 0.09652 0.13110 Eigenvalues --- 0.13821 0.15569 0.15760 0.15851 0.15964 Eigenvalues --- 0.15991 0.16000 0.16004 0.16008 0.16008 Eigenvalues --- 0.16014 0.16055 0.16117 0.16914 0.17166 Eigenvalues --- 0.18391 0.19643 0.21991 0.22184 0.22795 Eigenvalues --- 0.22848 0.23082 0.23547 0.23598 0.24110 Eigenvalues --- 0.24559 0.24776 0.24899 0.24995 0.25046 Eigenvalues --- 0.25732 0.25787 0.26111 0.27299 0.27800 Eigenvalues --- 0.29128 0.29657 0.30095 0.31083 0.32418 Eigenvalues --- 0.32784 0.33278 0.34370 0.34518 0.34612 Eigenvalues --- 0.34648 0.34794 0.35000 0.35237 0.35374 Eigenvalues --- 0.35461 0.35519 0.35558 0.35580 0.35621 Eigenvalues --- 0.35973 0.36011 0.36124 0.36606 0.37187 Eigenvalues --- 0.37791 0.40203 0.41456 0.42523 0.42759 Eigenvalues --- 0.42990 0.44375 0.45604 0.45863 0.46507 Eigenvalues --- 0.46871 0.47181 0.47522 0.47943 0.48180 Eigenvalues --- 0.48460 0.48909 0.50282 0.51665 0.52935 Eigenvalues --- 0.53191 0.54074 0.55665 0.59220 0.61080 Eigenvalues --- 0.67625 0.73668 1.27651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.48212328D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11560 0.44977 -0.14926 0.39667 0.18723 Iteration 1 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.768040D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925176 6.666758 2 9 0 -2.032088 10.800162 2.837375 3 9 0 2.387640 9.510120 -0.021461 4 8 0 1.075918 8.398696 4.442611 5 7 0 1.120324 11.153825 5.092948 6 7 0 2.125786 10.890957 5.957510 7 7 0 2.739716 12.499713 4.489646 8 7 0 -0.505158 7.357801 6.483471 9 7 0 3.779311 4.284769 11.994625 10 6 0 3.068360 11.722584 5.555559 11 6 0 1.508197 12.107779 4.225951 12 6 0 -0.107257 10.392680 5.135212 13 6 0 -0.066055 9.168021 4.179968 14 6 0 -1.360494 8.308931 4.362933 15 6 0 -1.357672 7.090942 3.428100 16 6 0 -1.491113 7.853085 5.792525 17 6 0 -2.205360 7.240718 8.035381 18 6 0 -0.886386 7.012514 7.763410 19 6 0 2.993009 4.749998 11.280896 20 6 0 0.113072 6.438018 8.683201 21 6 0 -0.104028 6.415765 10.065688 22 6 0 0.834632 5.860874 10.920555 23 6 0 2.016607 5.324455 10.398236 24 6 0 2.249141 5.351207 9.019384 25 6 0 1.301614 5.904906 8.172553 26 6 0 0.048618 9.657475 2.738921 27 6 0 1.174553 9.344552 1.979867 28 6 0 1.292229 9.826357 0.686058 29 6 0 0.322379 10.622761 0.099414 30 6 0 -0.806468 10.941932 0.845701 31 6 0 -0.921979 10.458230 2.137359 32 1 0 4.026168 11.775243 6.052850 33 1 0 0.868641 12.478512 3.437733 34 1 0 0.945602 7.984817 5.312580 35 1 0 -2.220454 8.939507 4.125044 36 1 0 -2.753210 7.027933 8.941055 37 1 0 -1.004618 6.851809 10.484432 38 1 0 0.662291 5.848867 11.990680 39 1 0 3.167251 4.937586 8.618017 40 1 0 1.476118 5.923205 7.103260 41 1 0 1.956078 8.733249 2.410518 42 1 0 0.450910 10.982977 -0.913992 43 1 0 -1.596979 11.561110 0.438678 44 1 0 -0.943551 11.046099 4.882735 45 1 0 -0.223653 10.055663 6.165878 46 1 0 -0.469838 6.482159 3.610080 47 1 0 -2.246579 6.478264 3.596310 48 1 0 -1.352088 7.411006 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883077 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657312 4.243057 4.783703 0.000000 5 N 5.457426 3.892350 5.519514 2.831192 0.000000 6 N 5.954395 5.199174 6.141935 3.099759 1.351858 7 N 7.647136 5.328095 5.423256 4.425921 2.190393 8 N 2.553919 5.241696 7.437398 2.783590 4.357241 9 N 9.351044 12.652191 13.176773 9.014745 10.093923 10 C 7.234683 5.852689 6.038338 4.031961 2.081428 11 C 6.608479 4.021396 5.055864 3.740469 1.346164 12 C 4.090938 3.025074 5.796094 2.419829 1.445020 13 C 4.033544 2.886473 4.877463 1.401765 2.486855 14 C 2.846978 2.997432 5.891881 2.439366 3.844581 15 C 3.720814 3.816033 5.637309 2.943096 5.041746 16 C 1.735411 4.208424 7.182821 2.951204 4.266602 17 C 1.718989 6.302296 9.547697 5.001569 5.918656 18 C 2.540568 6.318602 8.806900 4.098761 5.320593 19 C 8.194541 11.539027 12.278783 7.984383 9.099817 20 C 3.987160 7.602875 9.506977 4.770108 6.011931 21 C 4.706510 8.671151 10.841310 6.078098 6.976846 22 C 6.080500 9.897093 11.638579 6.961502 7.877687 23 C 6.763046 10.175556 11.235103 6.767963 7.932904 24 C 6.292302 9.286403 9.952518 5.622320 7.096584 25 C 4.975339 7.971275 9.017698 4.492481 6.088348 26 C 5.258598 2.375871 3.621111 2.354237 2.988154 27 C 6.427488 3.624455 2.346125 2.639978 3.601068 28 C 7.596572 4.077689 1.341832 4.024513 4.605693 29 C 7.833830 3.615441 2.349018 4.937373 5.084695 30 C 6.909905 2.342863 3.606159 4.790532 4.668676 31 C 5.585905 1.356201 4.063618 3.680688 3.659285 32 H 8.025302 6.927664 6.686763 4.764232 3.122739 33 H 6.785058 3.404632 4.804657 4.206857 2.134918 34 H 4.161072 4.787426 5.732191 0.972175 3.181412 35 H 2.842372 2.270596 6.225241 3.355502 4.123207 36 H 2.456183 7.211424 10.626207 6.064421 6.843623 37 H 4.434248 8.667334 11.355519 6.574579 7.217397 38 H 6.781113 10.749791 12.675690 7.977848 8.713844 39 H 7.115222 9.737491 9.805938 5.812655 7.433549 40 H 4.912357 7.368175 8.028604 3.656128 5.614921 41 H 6.573996 4.512184 2.589265 2.239645 3.708518 42 H 8.868340 4.502383 2.591687 5.980163 6.046539 43 H 7.344748 2.553842 4.505050 5.759924 5.404798 44 H 4.135785 2.330000 6.124313 3.358677 2.077348 45 H 3.526222 3.860525 6.737924 2.721042 2.040444 46 H 4.215358 4.656484 5.524655 2.599150 5.152861 47 H 3.474428 4.393267 6.614863 3.929793 5.952885 48 H 4.613720 3.486339 4.916997 3.333118 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436405 6.398735 0.000000 9 N 9.100693 11.175454 7.627124 0.000000 10 C 1.319702 1.359451 5.716851 9.863473 0.000000 11 C 2.204624 1.319010 5.631366 11.256542 2.085747 12 C 2.431241 3.600223 3.344640 9.973140 3.468412 13 C 3.306408 4.366741 2.962403 9.985081 4.271136 14 C 4.622086 5.864336 2.476475 10.042619 5.717528 15 C 5.742169 6.868062 3.183282 10.375381 6.750403 16 C 4.726293 6.417832 1.301852 8.886861 5.984812 17 C 6.033292 8.042577 2.304955 7.760769 7.351786 18 C 5.232282 7.346802 1.379420 6.863854 6.534476 19 C 8.173243 10.307440 6.484836 1.159361 9.022313 20 C 5.595451 7.824916 2.463133 5.389185 6.814874 21 C 6.471208 8.728891 3.725670 4.831383 7.652949 22 C 7.183357 9.437167 4.870682 3.508399 8.254233 23 C 7.121652 9.323018 5.081258 2.595482 8.092822 24 C 6.330807 8.477047 4.247757 3.511520 7.298195 25 C 5.517824 7.689176 2.868506 4.834466 6.619322 26 C 4.024353 4.287816 4.429088 11.333671 4.617030 27 C 4.372398 4.324786 5.201063 11.518747 4.693306 28 C 5.442095 4.869223 6.552432 12.836606 5.519272 29 C 6.135266 5.351691 7.218100 13.914617 6.206411 30 C 5.893327 5.317936 6.687394 13.771191 6.148697 31 C 4.906086 4.807174 5.354913 12.545096 5.404211 32 H 2.098214 2.150214 6.342881 9.564142 1.080494 33 H 3.232649 2.146600 6.114370 12.199582 3.145692 34 H 3.202253 4.927510 1.966936 8.146777 4.305351 35 H 5.104497 6.116477 3.317561 10.935908 6.145197 36 H 6.901383 8.940227 3.346979 7.715120 8.209263 37 H 6.826944 9.047448 4.063641 5.635277 8.037872 38 H 7.997727 10.237918 5.828308 3.487439 9.038833 39 H 6.603451 8.626238 4.888795 3.493175 7.444771 40 H 5.139395 7.188750 2.523423 5.649302 6.209945 41 H 4.155196 4.372998 4.953633 10.722325 4.479350 42 H 7.073275 6.061223 8.293276 14.919002 7.018059 43 H 6.690709 6.008181 7.443077 14.676155 6.926321 44 H 3.255770 3.979192 4.044513 10.890362 4.123804 45 H 2.502198 4.191025 2.731038 9.126950 3.740115 46 H 5.628960 6.876469 3.004059 9.653205 6.615571 47 H 6.645653 7.868866 3.484513 10.566667 7.719464 48 H 6.080909 6.860949 4.186630 11.334620 6.941935 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762289 2.551280 1.564316 0.000000 15 C 5.832532 3.921638 2.558874 1.535388 0.000000 16 C 5.436215 2.965916 2.521941 1.506184 2.487805 17 C 7.210447 4.769473 4.811999 3.916855 4.687008 18 C 6.649012 4.352010 4.261480 3.669975 4.361556 19 C 10.301158 8.900615 8.905054 8.914999 9.277653 20 C 7.345723 5.317530 5.269166 4.933197 5.495952 21 C 8.312690 6.334465 6.497542 6.138746 6.788597 22 C 9.181243 7.409089 7.562008 7.335800 7.902919 23 C 9.185264 7.609016 7.601141 7.532383 7.942860 24 C 8.317287 6.786446 6.583931 6.592430 6.877371 25 C 7.354860 5.599149 5.334714 5.232529 5.566715 26 C 3.216461 2.511381 1.526214 2.538027 3.006611 27 C 3.576540 3.563400 2.531939 3.630148 3.686231 28 C 4.216915 4.698325 3.806015 4.781101 4.692895 29 C 4.543099 5.059327 4.349491 5.134536 5.135803 30 C 4.259456 4.380694 3.848676 4.428381 4.669340 31 C 3.604024 3.107281 2.563103 3.124894 3.632420 32 H 3.128628 4.454070 5.201113 6.624746 7.603796 33 H 1.080631 2.860858 3.519080 4.817722 5.829449 34 H 4.300708 2.633966 1.925157 2.514947 3.107305 35 H 4.893972 2.756402 2.167180 1.092588 2.155764 36 H 8.136131 5.727742 5.871007 4.953768 5.687193 37 H 8.550324 6.477436 6.781741 6.302588 7.069205 38 H 10.009024 8.260501 8.517893 8.265960 8.884862 39 H 8.570552 7.253301 6.931603 7.069100 7.214367 40 H 6.821209 5.133859 4.631714 4.609496 4.785476 41 H 3.857958 3.799345 2.721947 3.871901 3.835829 42 H 5.366754 6.103513 5.432287 6.186892 6.105135 43 H 4.927920 5.063786 4.697643 5.102192 5.382966 44 H 2.751290 1.090912 2.188849 2.817113 4.234469 45 H 3.312673 1.090596 2.180959 2.755737 4.191777 46 H 5.994957 4.213035 2.775187 2.167291 1.091779 47 H 6.796046 4.718853 3.511429 2.173523 1.092623 48 H 5.799537 4.243884 2.822657 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615141 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229831 0.000000 21 C 4.716971 3.036164 2.503733 3.720638 1.399606 22 C 5.972829 4.412454 3.775678 2.454074 2.420639 23 C 6.317487 5.203859 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242885 5.754610 10.281931 6.760438 27 C 4.885347 7.247012 6.567743 10.532135 7.383047 28 C 6.141400 8.539977 7.921678 11.870665 8.765019 29 C 6.585694 8.989285 8.557560 12.909189 9.551821 30 C 5.872034 8.206545 7.956218 12.714927 9.086100 31 C 4.524481 6.840038 6.597475 11.468013 7.751225 32 H 6.774325 7.957655 7.052857 8.817820 7.121589 33 H 5.701584 7.617239 7.188097 11.214191 8.035757 34 H 2.487022 4.230353 3.210626 7.090609 3.800892 35 H 2.119610 4.263432 4.327904 9.794816 5.699087 36 H 3.490989 1.079658 2.207287 6.609302 2.937696 37 H 4.822160 2.755156 2.728327 4.586173 2.159835 38 H 6.860843 5.079868 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774510 4.019698 2.683993 4.596739 2.149219 41 H 4.908745 7.154320 6.300316 9.778810 6.929019 42 H 7.651473 10.057412 9.635883 13.929379 10.624354 43 H 6.513396 8.760468 8.651379 13.601946 9.856090 44 H 3.364949 5.100222 4.956951 9.801728 6.065840 45 H 2.568501 3.917412 3.500297 8.041170 4.420142 46 H 2.772274 4.813599 4.207723 8.592619 5.106691 47 H 2.698930 4.504263 4.415911 9.460077 5.607676 48 H 3.440136 5.718221 5.414468 10.252810 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013332 9.053791 9.017381 7.926567 6.721319 27 C 8.694427 9.601430 9.366920 8.164334 7.084961 28 C 10.077655 10.985416 10.729318 9.507206 8.451359 29 C 10.826229 11.833641 11.705050 10.538859 9.401735 30 C 10.295036 11.402326 11.435766 10.363496 9.137746 31 C 8.936944 10.068063 10.160366 9.137831 7.880399 32 H 7.866726 8.298205 8.033268 7.295641 6.810080 33 H 9.035085 9.989340 10.047237 9.157460 8.112846 34 H 5.114262 5.997735 5.838534 4.730276 3.554183 35 H 6.792627 8.061669 8.388935 7.537091 6.164097 36 H 2.942400 4.260641 5.270329 5.276463 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259321 9.051458 8.684883 7.429751 6.452046 42 H 11.904652 12.901150 12.745069 11.559516 10.443936 43 H 11.017386 12.176829 12.294172 11.268720 10.010360 44 H 7.000556 8.154984 8.480596 7.728968 6.503502 45 H 5.335886 6.428310 6.731712 6.032339 4.856126 46 H 6.466304 7.451890 7.321322 6.158933 4.928227 47 H 6.815224 7.969918 8.110008 7.133827 5.818970 48 H 7.846043 8.947724 8.940574 7.825811 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394685 2.379187 2.721811 2.393474 1.384085 32 H 5.593565 5.534361 6.330484 7.105607 7.152844 33 H 3.019772 3.469966 3.845136 3.858314 3.447564 34 H 3.197825 3.606699 4.991606 5.875734 5.636248 35 H 2.754178 4.036325 4.995204 5.050251 4.094282 36 H 7.295971 8.321790 9.609460 10.027793 9.200214 37 H 8.305059 9.126346 10.494360 11.127875 10.472513 38 H 10.023828 10.615960 12.000489 12.818261 12.341277 39 H 8.158859 8.213235 9.504302 10.629257 10.594881 40 H 5.918614 6.168121 7.513248 8.512979 8.339957 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975962 4.909031 4.966080 4.040704 45 H 3.460739 4.470274 5.690246 6.117330 5.424890 46 H 3.333218 3.681699 4.778958 5.486070 5.257821 47 H 4.013780 4.746857 5.674721 6.000391 5.437289 48 H 2.671095 3.207122 3.963392 4.282217 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445910 0.000000 33 H 2.996470 4.159735 0.000000 34 H 4.437078 4.940164 4.869730 0.000000 35 H 2.818412 7.125876 4.747574 3.513628 0.000000 36 H 7.836493 8.765765 8.550623 5.269029 5.208830 37 H 9.093225 8.317928 9.210041 5.642262 6.802835 38 H 10.992911 9.038552 10.823478 7.017091 8.929194 39 H 9.444482 7.353323 9.433160 5.014703 8.076481 40 H 7.139854 6.469348 7.535063 2.781767 5.624278 41 H 3.366510 5.177410 4.032949 3.162780 4.519464 42 H 3.386875 7.870644 4.620458 6.928483 6.058368 43 H 2.134826 7.948871 3.989390 6.558163 4.566269 44 H 2.807694 5.157415 2.724679 3.622860 2.577267 45 H 4.108368 4.585925 3.808684 2.526594 3.065619 46 H 4.264092 7.361924 6.146338 2.675809 3.060785 47 H 4.441085 8.569710 6.762597 3.924959 2.517531 48 H 3.087276 7.838018 5.632241 3.766525 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338934 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741849 4.295193 4.955271 2.475047 0.000000 41 H 8.230030 8.803046 10.088263 7.376112 5.490769 42 H 11.091920 12.211027 13.890080 11.609670 9.535653 43 H 9.704482 11.110607 13.083683 11.552944 9.254543 44 H 5.990866 6.998201 8.950577 8.256207 6.085194 45 H 4.823631 5.433645 7.239499 6.611045 4.565645 46 H 5.825027 6.905023 8.480402 6.379149 4.037509 47 H 5.396768 7.009153 8.906352 7.543260 5.144440 48 H 6.716263 8.127396 9.939376 8.087544 5.699660 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962428 4.521266 0.000000 45 H 4.539022 7.172133 6.078915 1.773604 0.000000 46 H 3.520145 6.447663 6.092945 4.761681 4.400299 47 H 4.914610 6.921829 6.018966 4.921168 4.846926 48 H 3.562725 5.185060 4.589839 4.430096 4.751010 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5984398651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5559899089 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000016 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 0.000000151 -0.000000089 0.000000132 2 9 0.000000249 0.000000877 0.000000771 3 9 -0.000000240 0.000000963 0.000000165 4 8 -0.000000165 -0.000000037 0.000000151 5 7 0.000000325 0.000000276 0.000000507 6 7 0.000000146 -0.000000248 0.000000160 7 7 0.000000413 0.000000319 0.000000635 8 7 0.000000189 -0.000000384 -0.000000505 9 7 -0.000000210 -0.000001888 -0.000001109 10 6 0.000000768 -0.000000865 0.000000780 11 6 0.000000313 -0.000000226 0.000000879 12 6 0.000000318 0.000000142 0.000000228 13 6 0.000000170 0.000000414 -0.000000072 14 6 -0.000000217 0.000000281 0.000000060 15 6 -0.000000086 0.000000767 -0.000000156 16 6 -0.000000242 0.000000530 -0.000000162 17 6 -0.000000009 -0.000000060 -0.000000333 18 6 -0.000000478 -0.000000374 0.000000327 19 6 -0.000000141 -0.000001511 -0.000000984 20 6 -0.000000040 -0.000000662 -0.000000389 21 6 0.000000025 -0.000000920 -0.000000495 22 6 0.000000091 -0.000001306 -0.000000666 23 6 -0.000000233 -0.000001269 -0.000000728 24 6 -0.000000126 -0.000001061 -0.000000658 25 6 -0.000000259 -0.000000736 -0.000000579 26 6 -0.000000412 0.000000578 0.000000247 27 6 -0.000000040 0.000000724 0.000000062 28 6 0.000000026 0.000000836 0.000000159 29 6 -0.000000084 0.000001155 0.000000560 30 6 0.000000108 0.000001146 0.000000516 31 6 0.000000098 0.000000671 0.000000552 32 1 0.000000546 -0.000000609 0.000000426 33 1 0.000000411 0.000000431 0.000000884 34 1 -0.000000054 0.000000053 -0.000000055 35 1 -0.000000045 0.000000635 0.000000173 36 1 0.000000065 -0.000000286 -0.000000199 37 1 0.000000068 -0.000000891 -0.000000297 38 1 0.000000047 -0.000001422 -0.000000620 39 1 -0.000000336 -0.000001053 -0.000000937 40 1 -0.000000271 -0.000000507 -0.000000708 41 1 -0.000000166 0.000000475 -0.000000116 42 1 -0.000000031 0.000001364 0.000000503 43 1 0.000000127 0.000001318 0.000000766 44 1 0.000000120 0.000000350 0.000000589 45 1 0.000000361 -0.000000154 0.000000301 46 1 -0.000000468 0.000000532 -0.000000396 47 1 -0.000000463 0.000000755 -0.000000243 48 1 -0.000000320 0.000000968 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001888 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000111 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= 5.59D-11 DEPred=-4.77D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00053 0.00278 0.00445 0.00636 0.00693 Eigenvalues --- 0.01000 0.01218 0.01475 0.01631 0.01760 Eigenvalues --- 0.01871 0.01907 0.02010 0.02058 0.02106 Eigenvalues --- 0.02144 0.02166 0.02171 0.02199 0.02210 Eigenvalues --- 0.02220 0.02224 0.02240 0.02245 0.02268 Eigenvalues --- 0.02279 0.02296 0.02313 0.02367 0.02389 Eigenvalues --- 0.02533 0.03070 0.03429 0.04161 0.04580 Eigenvalues --- 0.04941 0.05315 0.05505 0.05616 0.05664 Eigenvalues --- 0.05865 0.06208 0.06370 0.06639 0.07139 Eigenvalues --- 0.07947 0.08152 0.08439 0.09434 0.12518 Eigenvalues --- 0.13670 0.15266 0.15788 0.15885 0.15970 Eigenvalues --- 0.15982 0.16003 0.16006 0.16006 0.16011 Eigenvalues --- 0.16017 0.16084 0.16101 0.17008 0.17237 Eigenvalues --- 0.18688 0.19282 0.21547 0.21974 0.22307 Eigenvalues --- 0.22661 0.22973 0.23534 0.23887 0.24266 Eigenvalues --- 0.24483 0.24687 0.24923 0.25025 0.25113 Eigenvalues --- 0.25755 0.25859 0.25971 0.26052 0.27458 Eigenvalues --- 0.28330 0.29246 0.29657 0.30676 0.30936 Eigenvalues --- 0.32930 0.33460 0.34130 0.34392 0.34588 Eigenvalues --- 0.34634 0.34865 0.35002 0.35196 0.35443 Eigenvalues --- 0.35501 0.35511 0.35561 0.35572 0.35632 Eigenvalues --- 0.35685 0.36011 0.36217 0.36609 0.37456 Eigenvalues --- 0.38187 0.38375 0.40989 0.42522 0.42828 Eigenvalues --- 0.42918 0.43898 0.45501 0.45918 0.46501 Eigenvalues --- 0.46671 0.47112 0.47627 0.47713 0.48081 Eigenvalues --- 0.48194 0.49010 0.50379 0.51317 0.52333 Eigenvalues --- 0.53007 0.53410 0.54219 0.56813 0.59493 Eigenvalues --- 0.64309 0.69032 1.27276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.83837754D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.09133 -0.01746 0.43994 0.19955 0.28664 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.611834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925159 6.666750 2 9 0 -2.032092 10.800156 2.837377 3 9 0 2.387644 9.510141 -0.021459 4 8 0 1.075917 8.398690 4.442607 5 7 0 1.120325 11.153819 5.092950 6 7 0 2.125791 10.890936 5.957504 7 7 0 2.739723 12.499703 4.489652 8 7 0 -0.505157 7.357799 6.483470 9 7 0 3.779314 4.284788 11.994633 10 6 0 3.068368 11.722561 5.555556 11 6 0 1.508199 12.107778 4.225960 12 6 0 -0.107256 10.392676 5.135211 13 6 0 -0.066055 9.168017 4.179965 14 6 0 -1.360494 8.308928 4.362930 15 6 0 -1.357676 7.090942 3.428094 16 6 0 -1.491112 7.853078 5.792521 17 6 0 -2.205363 7.240706 8.035375 18 6 0 -0.886387 7.012509 7.763408 19 6 0 2.993012 4.750014 11.280903 20 6 0 0.113071 6.438018 8.683202 21 6 0 -0.104026 6.415776 10.065689 22 6 0 0.834636 5.860889 10.920558 23 6 0 2.016608 5.324465 10.398241 24 6 0 2.249140 5.351207 9.019387 25 6 0 1.301611 5.904902 8.172555 26 6 0 0.048617 9.657475 2.738920 27 6 0 1.174554 9.344559 1.979865 28 6 0 1.292230 9.826369 0.686059 29 6 0 0.322377 10.622771 0.099417 30 6 0 -0.806472 10.941934 0.845703 31 6 0 -0.921983 10.458228 2.137359 32 1 0 4.026179 11.775209 6.052842 33 1 0 0.868640 12.478524 3.437751 34 1 0 0.945606 7.984821 5.312580 35 1 0 -2.220454 8.939506 4.125044 36 1 0 -2.753214 7.027918 8.941048 37 1 0 -1.004614 6.851823 10.484432 38 1 0 0.662297 5.848890 11.990684 39 1 0 3.167248 4.937583 8.618021 40 1 0 1.476113 5.923193 7.103262 41 1 0 1.956081 8.733259 2.410516 42 1 0 0.450908 10.982991 -0.913988 43 1 0 -1.596985 11.561111 0.438682 44 1 0 -0.943549 11.046097 4.882734 45 1 0 -0.223654 10.055657 6.165875 46 1 0 -0.469845 6.482155 3.610072 47 1 0 -2.246587 6.478267 3.596301 48 1 0 -1.352091 7.411011 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883076 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657313 4.243056 4.783705 0.000000 5 N 5.457433 3.892355 5.519507 2.831193 0.000000 6 N 5.954400 5.199175 6.141918 3.099748 1.351858 7 N 7.647143 5.328104 5.423243 4.425920 2.190393 8 N 2.553919 5.241694 7.437404 2.783590 4.357236 9 N 9.351043 12.652186 13.176779 9.014746 10.093911 10 C 7.234689 5.852694 6.038318 4.031952 2.081428 11 C 6.608487 4.021406 5.055859 3.740473 1.346163 12 C 4.090946 3.025075 5.796088 2.419830 1.445020 13 C 4.033547 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997428 5.891886 2.439366 3.844581 15 C 3.720808 3.816025 5.637318 2.943097 5.041747 16 C 1.735412 4.208420 7.182825 2.951203 4.266602 17 C 1.718988 6.302293 9.547702 5.001571 5.918659 18 C 2.540568 6.318599 8.806907 4.098763 5.320591 19 C 8.194540 11.539022 12.278789 7.984384 9.099804 20 C 3.987159 7.602871 9.506984 4.770111 6.011925 21 C 4.706510 8.671143 10.841313 6.078098 6.976834 22 C 6.080500 9.897085 11.638582 6.961501 7.877673 23 C 6.763045 10.175551 11.235110 6.767964 7.932894 24 C 6.292300 9.286401 9.952528 5.622324 7.096579 25 C 4.975337 7.971275 9.017709 4.492487 6.088346 26 C 5.258600 2.375871 3.621111 2.354237 2.988155 27 C 6.427491 3.624454 2.346125 2.639979 3.601064 28 C 7.596575 4.077689 1.341832 4.024514 4.605689 29 C 7.833831 3.615441 2.349018 4.937373 5.084694 30 C 6.909905 2.342864 3.606159 4.790532 4.668679 31 C 5.585905 1.356201 4.063618 3.680688 3.659288 32 H 8.025307 6.927669 6.686738 4.764220 3.122740 33 H 6.785066 3.404646 4.804665 4.206868 2.134917 34 H 4.161076 4.787424 5.732194 0.972175 3.181401 35 H 2.842370 2.270591 6.225245 3.355501 4.123206 36 H 2.456182 7.211421 10.626211 6.064423 6.843626 37 H 4.434249 8.667323 11.355519 6.574577 7.217383 38 H 6.781114 10.749781 12.675691 7.977846 8.713827 39 H 7.115220 9.737492 9.805952 5.812660 7.433547 40 H 4.912354 7.368178 8.028619 3.656136 5.614926 41 H 6.574000 4.512184 2.589265 2.239647 3.708511 42 H 8.868341 4.502383 2.591687 5.980163 6.046537 43 H 7.344747 2.553842 4.505050 5.759924 5.404802 44 H 4.135796 2.330000 6.124305 3.358678 2.077348 45 H 3.526229 3.860522 6.737920 2.721044 2.040444 46 H 4.215351 4.656480 5.524668 2.599154 5.152865 47 H 3.474420 4.393255 6.614873 3.929795 5.952885 48 H 4.613715 3.486329 4.917006 3.333116 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436394 6.398729 0.000000 9 N 9.100674 11.175434 7.627123 0.000000 10 C 1.319702 1.359452 5.716840 9.863449 0.000000 11 C 2.204624 1.319010 5.631364 11.256528 2.085748 12 C 2.431240 3.600222 3.344639 9.973134 3.468411 13 C 3.306400 4.366741 2.962404 9.985080 4.271130 14 C 4.622079 5.864336 2.476477 10.042620 5.717523 15 C 5.742161 6.868062 3.183289 10.375392 6.750397 16 C 4.726287 6.417831 1.301853 8.886860 5.984807 17 C 6.033293 8.042579 2.304955 7.760769 7.351787 18 C 5.232275 7.346799 1.379421 6.863854 6.534470 19 C 8.173223 10.307421 6.484835 1.159361 9.022288 20 C 5.595440 7.824908 2.463133 5.389185 6.814862 21 C 6.471192 8.728875 3.725668 4.831383 7.652931 22 C 7.183339 9.437147 4.870680 3.508399 8.254211 23 C 7.121634 9.323002 5.081257 2.595482 8.092801 24 C 6.330794 8.477038 4.247757 3.511519 7.298179 25 C 5.517813 7.689170 2.868506 4.834466 6.619310 26 C 4.024346 4.287818 4.429090 11.333671 4.617025 27 C 4.372384 4.324779 5.201068 11.518751 4.693292 28 C 5.442082 4.869217 6.552437 12.836610 5.519259 29 C 6.135259 5.351691 7.218102 13.914619 6.206405 30 C 5.893325 5.317942 6.687394 13.771190 6.148698 31 C 4.906084 4.807181 5.354912 12.545095 5.404212 32 H 2.098215 2.150215 6.342867 9.564112 1.080494 33 H 3.232648 2.146601 6.114372 12.199572 3.145693 34 H 3.202229 4.927497 1.966940 8.146777 4.305329 35 H 5.104491 6.116477 3.317562 10.935906 6.145193 36 H 6.901386 8.940230 3.346979 7.715120 8.209266 37 H 6.826928 9.047430 4.063639 5.635277 8.037854 38 H 7.997706 10.237895 5.828306 3.487439 9.038808 39 H 6.603439 8.626232 4.888795 3.493175 7.444757 40 H 5.139389 7.188752 2.523424 5.649302 6.209939 41 H 4.155177 4.372986 4.953639 10.722330 4.479329 42 H 7.073267 6.061222 8.293279 14.919005 7.018053 43 H 6.690709 6.008190 7.443077 14.676154 6.926326 44 H 3.255772 3.979193 4.044513 10.890356 4.123806 45 H 2.502200 4.191025 2.731034 9.126944 3.740117 46 H 5.628953 6.876472 3.004067 9.653219 6.615566 47 H 6.645646 7.868866 3.484523 10.566684 7.719459 48 H 6.080898 6.860946 4.186635 11.334630 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335054 1.553700 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832536 3.921638 2.558874 1.535388 0.000000 16 C 5.436217 2.965918 2.521942 1.506184 2.487805 17 C 7.210449 4.769478 4.812001 3.916855 4.687008 18 C 6.649011 4.352010 4.261482 3.669977 4.361562 19 C 10.301144 8.900608 8.905052 8.915000 9.277663 20 C 7.345717 5.317528 5.269167 4.933199 5.495960 21 C 8.312676 6.334458 6.497540 6.138746 6.788605 22 C 9.181228 7.409081 7.562006 7.335801 7.902929 23 C 9.185253 7.609011 7.601140 7.532385 7.942870 24 C 8.317282 6.786445 6.583933 6.592433 6.877381 25 C 7.354860 5.599150 5.334717 5.232532 5.566724 26 C 3.216467 2.511380 1.526214 2.538027 3.006611 27 C 3.576540 3.563396 2.531939 3.630152 3.686238 28 C 4.216915 4.698321 3.806015 4.781104 4.692901 29 C 4.543103 5.059323 4.349490 5.134537 5.135804 30 C 4.259465 4.380693 3.848676 4.428380 4.669337 31 C 3.604033 3.107280 2.563103 3.124892 3.632415 32 H 3.128629 4.454070 5.201106 6.624739 7.603786 33 H 1.080630 2.860857 3.519090 4.817730 5.829461 34 H 4.300701 2.633960 1.925157 2.514951 3.107317 35 H 4.893975 2.756401 2.167180 1.092588 2.155763 36 H 8.136134 5.727746 5.871010 4.953768 5.687193 37 H 8.550308 6.477426 6.781737 6.302586 7.069211 38 H 10.009004 8.260491 8.517889 8.265960 8.884871 39 H 8.570551 7.253302 6.931606 7.069103 7.214378 40 H 6.821216 5.133864 4.631720 4.609500 4.785484 41 H 3.857955 3.799341 2.721948 3.871905 3.835839 42 H 5.366757 6.103509 5.432287 6.186894 6.105137 43 H 4.927930 5.063785 4.697643 5.102191 5.382961 44 H 2.751289 1.090912 2.188850 2.817114 4.234469 45 H 3.312671 1.090596 2.180959 2.755736 4.191776 46 H 5.994966 4.213039 2.775190 2.167291 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092623 48 H 5.799539 4.243881 2.822655 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615141 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716971 3.036166 2.503732 3.720638 1.399605 22 C 5.972828 4.412455 3.775677 2.454074 2.420639 23 C 6.317487 5.203859 4.268398 1.436123 2.793709 24 C 5.537284 4.937720 3.764165 2.455449 2.420117 25 C 4.154426 3.755271 2.486269 3.722422 1.399143 26 C 3.866664 6.242887 5.754612 10.281931 6.760440 27 C 4.885349 7.247016 6.567748 10.532138 7.383051 28 C 6.141403 8.539981 7.921683 11.870668 8.765024 29 C 6.585695 8.989287 8.557562 12.909191 9.551824 30 C 5.872033 8.206545 7.956219 12.714927 9.086100 31 C 4.524480 6.840037 6.597475 11.468011 7.751224 32 H 6.774318 7.957655 7.052848 8.817790 7.121574 33 H 5.701589 7.617242 7.188098 11.214181 8.035754 34 H 2.487025 4.230357 3.210630 7.090608 3.800895 35 H 2.119609 4.263430 4.327903 9.794814 5.699086 36 H 3.490990 1.079658 2.207286 6.609303 2.937696 37 H 4.822159 2.755160 2.728327 4.586173 2.159834 38 H 6.860842 5.079871 4.649977 2.672742 3.404138 39 H 6.179311 5.874419 4.633319 2.675159 3.403462 40 H 3.774510 4.019695 2.683992 4.596739 2.149219 41 H 4.908749 7.154326 6.300323 9.778815 6.929026 42 H 7.651474 10.057414 9.635886 13.929381 10.624357 43 H 6.513395 8.760467 8.651379 13.601944 9.856089 44 H 3.364952 5.100227 4.956953 9.801721 6.065838 45 H 2.568501 3.917416 3.500296 8.041163 4.420139 46 H 2.772274 4.813599 4.207730 8.592633 5.106701 47 H 2.698931 4.504264 4.415919 9.460093 5.607688 48 H 3.440136 5.718221 5.414472 10.252820 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408693 1.386187 0.000000 26 C 8.013330 9.053789 9.017381 7.926570 6.721324 27 C 8.694428 9.601431 9.366924 8.164341 7.084969 28 C 10.077656 10.985417 10.729322 9.507214 8.451368 29 C 10.826228 11.833639 11.705052 10.538865 9.401742 30 C 10.295032 11.402323 11.435766 10.363500 9.137750 31 C 8.936939 10.068059 10.160364 9.137833 7.880402 32 H 7.866706 8.298180 8.033242 7.295620 6.810063 33 H 9.035073 9.989326 10.047229 9.157461 8.112850 34 H 5.114261 5.997734 5.838534 4.730279 3.554189 35 H 6.792624 8.061666 8.388934 7.537092 6.164098 36 H 2.942403 4.260643 5.270329 5.276461 4.277073 37 H 1.084686 2.134244 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259325 9.051462 8.684889 7.429760 6.452056 42 H 11.904651 12.901149 12.745072 11.559523 10.443943 43 H 11.017380 12.176824 12.294171 11.268722 10.010363 44 H 7.000550 8.154976 8.480591 7.728967 6.503503 45 H 5.335878 6.428301 6.731706 6.032337 4.856127 46 H 6.466315 7.451902 7.321334 6.158946 4.928239 47 H 6.815237 7.969933 8.110023 7.133841 5.818983 48 H 7.846049 8.947731 8.940583 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593558 5.534344 6.330468 7.105599 7.152844 33 H 3.019789 3.469978 3.845148 3.858328 3.447583 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036328 4.995207 5.050252 4.094282 36 H 7.295972 8.321794 9.609464 10.027795 9.200214 37 H 8.305055 9.126344 10.494357 11.127870 10.472506 38 H 10.023824 10.615959 12.000488 12.818257 12.341272 39 H 8.158865 8.213244 9.504313 10.629266 10.594887 40 H 5.918622 6.168134 7.513261 8.512990 8.339965 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975957 4.909025 4.966074 4.040701 45 H 3.460738 4.470272 5.690243 6.117327 5.424887 46 H 3.333221 3.681709 4.778967 5.486075 5.257821 47 H 4.013779 4.746862 5.674727 6.000391 5.437283 48 H 2.671092 3.207126 3.963397 4.282217 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445910 0.000000 33 H 2.996489 4.159736 0.000000 34 H 4.437078 4.940138 4.869730 0.000000 35 H 2.818410 7.125872 4.747580 3.513630 0.000000 36 H 7.836492 8.765767 8.550626 5.269033 5.208828 37 H 9.093218 8.317909 9.210024 5.642259 6.802830 38 H 10.992904 9.038525 10.823459 7.017088 8.929190 39 H 9.444486 7.353302 9.433164 5.014708 8.076482 40 H 7.139860 6.469337 7.535075 2.781778 5.624281 41 H 3.366510 5.177384 4.032958 3.162783 4.519468 42 H 3.386875 7.870635 4.620471 6.928485 6.058370 43 H 2.134827 7.948875 3.989407 6.558164 4.566267 44 H 2.807692 5.157418 2.724675 3.622856 2.577267 45 H 4.108366 4.585927 3.808681 2.526587 3.065615 46 H 4.264090 7.361914 6.146354 2.675825 3.060784 47 H 4.441078 8.569701 6.762607 3.924973 2.517528 48 H 3.087268 7.838005 5.632252 3.766533 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338941 0.000000 38 H 4.728224 2.460338 0.000000 39 H 6.286949 4.955022 4.298850 0.000000 40 H 4.741844 4.295192 4.955271 2.475048 0.000000 41 H 8.230036 8.803047 10.088264 7.376124 5.490784 42 H 11.091921 12.211022 13.890077 11.609680 9.535665 43 H 9.704480 11.110598 13.083676 11.552950 9.254549 44 H 5.990873 6.998191 8.950567 8.256208 6.085200 45 H 4.823635 5.433634 7.239488 6.611046 4.565650 46 H 5.825027 6.905031 8.480414 6.379162 4.037520 47 H 5.396768 7.009164 8.906367 7.543275 5.144451 48 H 6.716262 8.127400 9.939383 8.087554 5.699669 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962422 4.521263 0.000000 45 H 4.539021 7.172130 6.078913 1.773604 0.000000 46 H 3.520159 6.447668 6.092943 4.761683 4.400302 47 H 4.914620 6.921829 6.018957 4.921166 4.846925 48 H 3.562732 5.185061 4.589832 4.430092 4.751007 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986144953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561645543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3670 3669. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000075 0.000000325 -0.000000034 2 9 0.000000278 0.000000849 0.000000567 3 9 -0.000000203 0.000000886 0.000000048 4 8 -0.000000103 0.000000120 0.000000315 5 7 0.000000450 -0.000000109 0.000000591 6 7 0.000000365 -0.000000266 0.000000680 7 7 0.000000474 -0.000000098 0.000000871 8 7 -0.000000263 -0.000000138 -0.000000435 9 7 -0.000000386 -0.000001690 -0.000001329 10 6 0.000000287 -0.000000368 0.000000293 11 6 0.000000750 0.000000140 0.000000689 12 6 0.000000081 -0.000000125 0.000000367 13 6 -0.000000095 0.000000433 -0.000000018 14 6 -0.000000001 0.000000351 0.000000263 15 6 -0.000000282 0.000000858 -0.000000104 16 6 -0.000000052 0.000000133 0.000000277 17 6 -0.000000140 -0.000000125 -0.000000213 18 6 0.000000176 -0.000000293 -0.000000466 19 6 0.000000179 -0.000001942 -0.000000560 20 6 0.000000054 -0.000000718 -0.000000455 21 6 0.000000002 -0.000000979 -0.000000350 22 6 -0.000000153 -0.000001240 -0.000000720 23 6 -0.000000208 -0.000001174 -0.000000895 24 6 -0.000000319 -0.000000904 -0.000000826 25 6 -0.000000135 -0.000000744 -0.000000703 26 6 -0.000000129 0.000000623 0.000000239 27 6 0.000000029 0.000000552 0.000000131 28 6 -0.000000077 0.000000839 0.000000355 29 6 0.000000033 0.000001158 0.000000276 30 6 0.000000008 0.000001130 0.000000869 31 6 -0.000000032 0.000000980 0.000000458 32 1 0.000000371 -0.000000566 0.000000414 33 1 0.000000423 0.000000355 0.000000633 34 1 -0.000000003 -0.000000125 -0.000000279 35 1 -0.000000145 0.000000641 0.000000172 36 1 -0.000000030 -0.000000346 -0.000000064 37 1 0.000000018 -0.000000895 -0.000000238 38 1 0.000000003 -0.000001481 -0.000000494 39 1 -0.000000229 -0.000001049 -0.000000953 40 1 -0.000000223 -0.000000455 -0.000000560 41 1 -0.000000191 0.000000495 -0.000000089 42 1 -0.000000069 0.000001345 0.000000493 43 1 0.000000092 0.000001338 0.000000743 44 1 0.000000181 0.000000362 0.000000546 45 1 0.000000338 -0.000000152 0.000000401 46 1 -0.000000384 0.000000541 -0.000000393 47 1 -0.000000359 0.000000719 -0.000000300 48 1 -0.000000304 0.000000811 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000498 RMS 0.000000103 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= -4.77D-11 DEPred=-1.61D-11 R= 2.96D+00 Trust test= 2.96D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00049 0.00117 0.00289 0.00658 0.00886 Eigenvalues --- 0.01098 0.01138 0.01447 0.01550 0.01672 Eigenvalues --- 0.01821 0.01952 0.02020 0.02094 0.02113 Eigenvalues --- 0.02153 0.02165 0.02176 0.02204 0.02209 Eigenvalues --- 0.02225 0.02232 0.02236 0.02245 0.02266 Eigenvalues --- 0.02273 0.02284 0.02314 0.02336 0.02502 Eigenvalues --- 0.02942 0.03165 0.03272 0.04058 0.04372 Eigenvalues --- 0.04963 0.05266 0.05497 0.05619 0.05782 Eigenvalues --- 0.06142 0.06258 0.06377 0.06947 0.07524 Eigenvalues --- 0.08199 0.08373 0.08963 0.09531 0.12923 Eigenvalues --- 0.14241 0.15356 0.15701 0.15767 0.15884 Eigenvalues --- 0.15983 0.15998 0.16004 0.16005 0.16010 Eigenvalues --- 0.16021 0.16083 0.16113 0.16515 0.17455 Eigenvalues --- 0.18951 0.20716 0.21326 0.21994 0.22546 Eigenvalues --- 0.22866 0.23189 0.23421 0.23670 0.23987 Eigenvalues --- 0.24652 0.24704 0.24768 0.24983 0.25100 Eigenvalues --- 0.25429 0.25748 0.25984 0.26367 0.27598 Eigenvalues --- 0.29148 0.29528 0.30326 0.30723 0.30947 Eigenvalues --- 0.32998 0.33238 0.34344 0.34494 0.34611 Eigenvalues --- 0.34778 0.34837 0.35060 0.35308 0.35351 Eigenvalues --- 0.35472 0.35513 0.35565 0.35580 0.35628 Eigenvalues --- 0.35728 0.36034 0.36332 0.36542 0.37139 Eigenvalues --- 0.37763 0.39674 0.39956 0.41483 0.42664 Eigenvalues --- 0.43100 0.43414 0.45691 0.45946 0.46246 Eigenvalues --- 0.46695 0.47128 0.47177 0.47701 0.48161 Eigenvalues --- 0.48479 0.48848 0.49899 0.51571 0.52410 Eigenvalues --- 0.53069 0.53769 0.54089 0.57799 0.59352 Eigenvalues --- 0.65842 0.68179 1.27552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.43791257D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15237 0.18432 0.27551 0.35064 0.03716 Iteration 1 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.249865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925174 6.666753 2 9 0 -2.032091 10.800156 2.837378 3 9 0 2.387642 9.510138 -0.021461 4 8 0 1.075917 8.398691 4.442608 5 7 0 1.120324 11.153817 5.092953 6 7 0 2.125785 10.890937 5.957511 7 7 0 2.739722 12.499702 4.489660 8 7 0 -0.505159 7.357795 6.483467 9 7 0 3.779316 4.284787 11.994628 10 6 0 3.068364 11.722561 5.555565 11 6 0 1.508201 12.107775 4.225962 12 6 0 -0.107258 10.392674 5.135211 13 6 0 -0.066055 9.168016 4.179964 14 6 0 -1.360494 8.308926 4.362928 15 6 0 -1.357672 7.090938 3.428095 16 6 0 -1.491114 7.853080 5.792520 17 6 0 -2.205360 7.240720 8.035378 18 6 0 -0.886387 7.012513 7.763408 19 6 0 2.993012 4.750012 11.280899 20 6 0 0.113071 6.438020 8.683200 21 6 0 -0.104026 6.415774 10.065687 22 6 0 0.834635 5.860887 10.920555 23 6 0 2.016609 5.324464 10.398238 24 6 0 2.249141 5.351210 9.019384 25 6 0 1.301612 5.904906 8.172553 26 6 0 0.048616 9.657473 2.738919 27 6 0 1.174553 9.344557 1.979864 28 6 0 1.292229 9.826368 0.686057 29 6 0 0.322376 10.622771 0.099416 30 6 0 -0.806473 10.941934 0.845703 31 6 0 -0.921983 10.458228 2.137359 32 1 0 4.026173 11.775210 6.052855 33 1 0 0.868645 12.478519 3.437749 34 1 0 0.945602 7.984815 5.312579 35 1 0 -2.220454 8.939502 4.125039 36 1 0 -2.753210 7.027940 8.941053 37 1 0 -1.004615 6.851820 10.484431 38 1 0 0.662296 5.848885 11.990681 39 1 0 3.167249 4.937587 8.618017 40 1 0 1.476114 5.923199 7.103259 41 1 0 1.956080 8.733256 2.410514 42 1 0 0.450906 10.982990 -0.913989 43 1 0 -1.596985 11.561112 0.438682 44 1 0 -0.943552 11.046095 4.882735 45 1 0 -0.223656 10.055653 6.165874 46 1 0 -0.469840 6.482153 3.610076 47 1 0 -2.246582 6.478262 3.596302 48 1 0 -1.352085 7.411004 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883069 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657310 4.243055 4.783707 0.000000 5 N 5.457420 3.892353 5.519511 2.831191 0.000000 6 N 5.954385 5.199174 6.141928 3.099749 1.351858 7 N 7.647129 5.328104 5.423252 4.425919 2.190393 8 N 2.553919 5.241692 7.437403 2.783590 4.357236 9 N 9.351044 12.652182 13.176777 9.014742 10.093906 10 C 7.234674 5.852693 6.038329 4.031951 2.081428 11 C 6.608475 4.021406 5.055862 3.740469 1.346164 12 C 4.090934 3.025072 5.796090 2.419829 1.445020 13 C 4.033543 2.886471 4.877464 1.401765 2.486856 14 C 2.846978 2.997428 5.891884 2.439366 3.844581 15 C 3.720815 3.816031 5.637317 2.943096 5.041746 16 C 1.735411 4.208418 7.182824 2.951203 4.266599 17 C 1.718988 6.302287 9.547701 5.001567 5.918646 18 C 2.540568 6.318595 8.806905 4.098760 5.320584 19 C 8.194541 11.539019 12.278787 7.984380 9.099800 20 C 3.987159 7.602868 9.506982 4.770107 6.011920 21 C 4.706510 8.671142 10.841313 6.078095 6.976831 22 C 6.080500 9.897083 11.638582 6.961499 7.877670 23 C 6.763046 10.175548 11.235108 6.767960 7.932889 24 C 6.292302 9.286397 9.952525 5.622319 7.096573 25 C 4.975338 7.971270 9.017707 4.492482 6.088339 26 C 5.258596 2.375871 3.621111 2.354238 2.988156 27 C 6.427488 3.624454 2.346125 2.639982 3.601067 28 C 7.596573 4.077689 1.341832 4.024516 4.605693 29 C 7.833828 3.615441 2.349018 4.937375 5.084697 30 C 6.909900 2.342864 3.606159 4.790533 4.668680 31 C 5.585899 1.356201 4.063618 3.680689 3.659289 32 H 8.025292 6.927668 6.686752 4.764220 3.122740 33 H 6.785056 3.404647 4.804661 4.206863 2.134918 34 H 4.161072 4.787423 5.732196 0.972175 3.181405 35 H 2.842370 2.270592 6.225242 3.355502 4.123208 36 H 2.456182 7.211413 10.626210 6.064419 6.843610 37 H 4.434248 8.667323 11.355520 6.574576 7.217381 38 H 6.781113 10.749780 12.675691 7.977844 8.713825 39 H 7.115221 9.737487 9.805947 5.812655 7.433539 40 H 4.912355 7.368173 8.028615 3.656130 5.614917 41 H 6.573999 4.512184 2.589265 2.239649 3.708515 42 H 8.868338 4.502383 2.591687 5.980165 6.046540 43 H 7.344742 2.553842 4.505050 5.759925 5.404802 44 H 4.135781 2.329998 6.124308 3.358677 2.077349 45 H 3.526215 3.860520 6.737921 2.721040 2.040443 46 H 4.215358 4.656484 5.524668 2.599152 5.152862 47 H 3.474431 4.393261 6.614870 3.929794 5.952885 48 H 4.613722 3.486337 4.917003 3.333115 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436394 6.398729 0.000000 9 N 9.100668 11.175425 7.627123 0.000000 10 C 1.319702 1.359452 5.716839 9.863440 0.000000 11 C 2.204624 1.319010 5.631364 11.256521 2.085748 12 C 2.431240 3.600222 3.344639 9.973131 3.468411 13 C 3.306402 4.366742 2.962404 9.985078 4.271131 14 C 4.622080 5.864337 2.476476 10.042618 5.717524 15 C 5.742161 6.868063 3.183283 10.375385 6.750397 16 C 4.726283 6.417828 1.301853 8.886860 5.984803 17 C 6.033277 8.042565 2.304955 7.760770 7.351771 18 C 5.232267 7.346791 1.379421 6.863855 6.534461 19 C 8.173218 10.307414 6.484835 1.159361 9.022281 20 C 5.595433 7.824901 2.463133 5.389185 6.814854 21 C 6.471186 8.728870 3.725669 4.831383 7.652924 22 C 7.183333 9.437142 4.870681 3.508400 8.254204 23 C 7.121628 9.322994 5.081257 2.595482 8.092793 24 C 6.330787 8.477029 4.247756 3.511519 7.298170 25 C 5.517806 7.689162 2.868505 4.834466 6.619301 26 C 4.024351 4.287821 4.429089 11.333668 4.617029 27 C 4.372392 4.324786 5.201067 11.518748 4.693300 28 C 5.442091 4.869225 6.552436 12.836607 5.519268 29 C 6.135265 5.351699 7.218101 13.914616 6.206412 30 C 5.893329 5.317947 6.687393 13.771187 6.148703 31 C 4.906087 4.807184 5.354912 12.545092 5.404215 32 H 2.098215 2.150215 6.342867 9.564102 1.080494 33 H 3.232648 2.146600 6.114372 12.199566 3.145692 34 H 3.202235 4.927501 1.966937 8.146774 4.305334 35 H 5.104493 6.116480 3.317562 10.935906 6.145195 36 H 6.901367 8.940212 3.346979 7.715122 8.209246 37 H 6.826923 9.047426 4.063641 5.635277 8.037848 38 H 7.997701 10.237890 5.828307 3.487439 9.038802 39 H 6.603432 8.626222 4.888793 3.493175 7.444747 40 H 5.139381 7.188742 2.523421 5.649302 6.209929 41 H 4.155187 4.372992 4.953639 10.722328 4.479338 42 H 7.073274 6.061230 8.293278 14.919002 7.018061 43 H 6.690711 6.008194 7.443076 14.676150 6.926329 44 H 3.255771 3.979195 4.044513 10.890353 4.123806 45 H 2.502196 4.191024 2.731034 9.126940 3.740114 46 H 5.628952 6.876471 3.004059 9.653209 6.615564 47 H 6.645645 7.868867 3.484516 10.566677 7.719458 48 H 6.080900 6.860949 4.186630 11.334622 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832536 3.921638 2.558874 1.535388 0.000000 16 C 5.436214 2.965915 2.521941 1.506184 2.487805 17 C 7.210437 4.769467 4.811997 3.916855 4.687011 18 C 6.649005 4.352005 4.261479 3.669976 4.361559 19 C 10.301139 8.900606 8.905050 8.914999 9.277657 20 C 7.345712 5.317524 5.269165 4.933197 5.495955 21 C 8.312673 6.334457 6.497539 6.138746 6.788601 22 C 9.181224 7.409080 7.562005 7.335800 7.902923 23 C 9.185247 7.609009 7.601138 7.532383 7.942864 24 C 8.317275 6.786441 6.583930 6.592430 6.877374 25 C 7.354852 5.599146 5.334714 5.232529 5.566718 26 C 3.216468 2.511381 1.526214 2.538027 3.006612 27 C 3.576542 3.563398 2.531940 3.630151 3.686236 28 C 4.216918 4.698323 3.806015 4.781103 4.692901 29 C 4.543105 5.059324 4.349490 5.134536 5.135806 30 C 4.259467 4.380692 3.848676 4.428380 4.669341 31 C 3.604034 3.107280 2.563102 3.124892 3.632419 32 H 3.128629 4.454069 5.201107 6.624739 7.603786 33 H 1.080631 2.860858 3.519087 4.817730 5.829460 34 H 4.300703 2.633963 1.925157 2.514948 3.107309 35 H 4.893977 2.756402 2.167180 1.092588 2.155763 36 H 8.136119 5.727734 5.871005 4.953767 5.687197 37 H 8.550307 6.477427 6.781738 6.302587 7.069209 38 H 10.009002 8.260491 8.517888 8.265960 8.884866 39 H 8.570542 7.253297 6.931602 7.069100 7.214370 40 H 6.821206 5.133858 4.631715 4.609496 4.785478 41 H 3.857956 3.799343 2.721948 3.871904 3.835835 42 H 5.366760 6.103510 5.432287 6.186893 6.105138 43 H 4.927932 5.063784 4.697642 5.102191 5.382965 44 H 2.751292 1.090912 2.188851 2.817115 4.234471 45 H 3.312671 1.090596 2.180958 2.755735 4.191774 46 H 5.994963 4.213037 2.775189 2.167291 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092623 48 H 5.799541 4.243882 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793710 24 C 5.537283 4.937722 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242883 5.754610 10.281929 6.760438 27 C 4.885349 7.247013 6.567746 10.532136 7.383050 28 C 6.141402 8.539978 7.921681 11.870666 8.765022 29 C 6.585694 8.989283 8.557560 12.909188 9.551822 30 C 5.872032 8.206541 7.956216 12.714924 9.086098 31 C 4.524479 6.840032 6.597472 11.468009 7.751222 32 H 6.774314 7.957638 7.052838 8.817781 7.121565 33 H 5.701587 7.617233 7.188093 11.214176 8.035750 34 H 2.487023 4.230352 3.210626 7.090605 3.800891 35 H 2.119609 4.263431 4.327904 9.794814 5.699087 36 H 3.490989 1.079658 2.207287 6.609305 2.937697 37 H 4.822161 2.755157 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774509 4.019697 2.683992 4.596740 2.149219 41 H 4.908749 7.154324 6.300321 9.778813 6.929025 42 H 7.651473 10.057411 9.635884 13.929379 10.624355 43 H 6.513393 8.760462 8.651376 13.601941 9.856086 44 H 3.364948 5.100215 4.956947 9.801719 6.065834 45 H 2.568496 3.917403 3.500289 8.041160 4.420134 46 H 2.772274 4.813601 4.207726 8.592623 5.106694 47 H 2.698931 4.504269 4.415917 9.460086 5.607684 48 H 3.440136 5.718224 5.414470 10.252813 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013329 9.053788 9.017379 7.926567 6.721320 27 C 8.694428 9.601430 9.366922 8.164338 7.084966 28 C 10.077655 10.985417 10.729320 9.507211 8.451365 29 C 10.826227 11.833638 11.705050 10.538862 9.401739 30 C 10.295031 11.402321 11.435763 10.363496 9.137747 31 C 8.936938 10.068057 10.160362 9.137829 7.880398 32 H 7.866697 8.298171 8.033232 7.295610 6.810054 33 H 9.035072 9.989324 10.047224 9.157453 8.112843 34 H 5.114259 5.997732 5.838531 4.730275 3.554183 35 H 6.792626 8.061668 8.388934 7.537091 6.164097 36 H 2.942402 4.260643 5.270331 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259324 9.051461 8.684887 7.429757 6.452053 42 H 11.904650 12.901148 12.745070 11.559520 10.443940 43 H 11.017379 12.176822 12.294168 11.268718 10.010359 44 H 7.000548 8.154974 8.480588 7.728963 6.503498 45 H 5.335876 6.428299 6.731703 6.032332 4.856120 46 H 6.466308 7.451894 7.321325 6.158937 4.928230 47 H 6.815233 7.969927 8.110017 7.133834 5.818977 48 H 7.846046 8.947726 8.940576 7.825813 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593562 5.534353 6.330479 7.105608 7.152849 33 H 3.019786 3.469975 3.845145 3.858326 3.447581 34 H 3.197827 3.606703 4.991610 5.875737 5.636249 35 H 2.754177 4.036325 4.995205 5.050249 4.094280 36 H 7.295968 8.321791 9.609461 10.027790 9.200208 37 H 8.305056 9.126345 10.494359 11.127871 10.472506 38 H 10.023824 10.615959 12.000488 12.818257 12.341271 39 H 8.158860 8.213240 9.504308 10.629261 10.594882 40 H 5.918617 6.168129 7.513257 8.512985 8.339960 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975960 4.909028 4.966076 4.040701 45 H 3.460738 4.470272 5.690244 6.117327 5.424887 46 H 3.333222 3.681709 4.778969 5.486078 5.257826 47 H 4.013779 4.746861 5.674726 6.000392 5.437286 48 H 2.671093 3.207124 3.963396 4.282219 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445913 0.000000 33 H 2.996488 4.159736 0.000000 34 H 4.437078 4.940144 4.869731 0.000000 35 H 2.818409 7.125873 4.747583 3.513629 0.000000 36 H 7.836486 8.765746 8.550614 5.269028 5.208828 37 H 9.093218 8.317901 9.210025 5.642259 6.802834 38 H 10.992903 9.038516 10.823459 7.017087 8.929193 39 H 9.444481 7.353292 9.433155 5.014702 8.076480 40 H 7.139855 6.469327 7.535065 2.781770 5.624278 41 H 3.366510 5.177395 4.032954 3.162785 4.519466 42 H 3.386875 7.870646 4.620469 6.928486 6.058367 43 H 2.134827 7.948879 3.989407 6.558164 4.566265 44 H 2.807693 5.157418 2.724680 3.622858 2.577269 45 H 4.108365 4.585924 3.808683 2.526588 3.065617 46 H 4.264094 7.361913 6.146352 2.675815 3.060784 47 H 4.441082 8.569701 6.762607 3.924965 2.517528 48 H 3.087274 7.838007 5.632253 3.766526 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286953 4.955022 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475047 0.000000 41 H 8.230034 8.803048 10.088264 7.376119 5.490779 42 H 11.091917 12.211023 13.890076 11.609675 9.535660 43 H 9.704474 11.110599 13.083675 11.552945 9.254545 44 H 5.990858 6.998191 8.950566 8.256203 6.085194 45 H 4.823620 5.433634 7.239487 6.611039 4.565642 46 H 5.825031 6.905027 8.480407 6.379152 4.037511 47 H 5.396775 7.009162 8.906362 7.543267 5.144445 48 H 6.716266 8.127398 9.939378 8.087545 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962424 4.521263 0.000000 45 H 4.539021 7.172130 6.078912 1.773605 0.000000 46 H 3.520157 6.447672 6.092948 4.761683 4.400297 47 H 4.914617 6.921831 6.018962 4.921168 4.846923 48 H 3.562727 5.185063 4.589839 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990751983 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566252479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000014 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3134 2914. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3104 1624. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000087 0.000000107 -0.000000015 2 9 0.000000235 0.000000848 0.000000512 3 9 -0.000000080 0.000000876 0.000000000 4 8 -0.000000029 -0.000000043 -0.000000117 5 7 0.000000278 0.000000130 0.000000381 6 7 0.000000578 -0.000000419 0.000000377 7 7 0.000000651 -0.000000363 0.000000580 8 7 -0.000000212 0.000000063 -0.000000243 9 7 -0.000000309 -0.000001828 -0.000001199 10 6 0.000000357 -0.000000227 0.000000706 11 6 0.000000307 0.000000186 0.000000913 12 6 0.000000088 -0.000000100 0.000000487 13 6 -0.000000133 0.000000542 0.000000128 14 6 -0.000000029 0.000000378 0.000000155 15 6 -0.000000319 0.000000821 -0.000000117 16 6 0.000000025 0.000000147 0.000000108 17 6 -0.000000124 -0.000000163 -0.000000242 18 6 0.000000000 -0.000000401 -0.000000263 19 6 -0.000000017 -0.000001652 -0.000000855 20 6 -0.000000016 -0.000000678 -0.000000412 21 6 -0.000000032 -0.000000913 -0.000000413 22 6 0.000000055 -0.000001287 -0.000000654 23 6 -0.000000228 -0.000001233 -0.000000795 24 6 -0.000000273 -0.000000996 -0.000000754 25 6 -0.000000122 -0.000000770 -0.000000669 26 6 0.000000012 0.000000589 0.000000332 27 6 0.000000014 0.000000573 0.000000100 28 6 -0.000000229 0.000000873 0.000000451 29 6 0.000000010 0.000001166 0.000000306 30 6 0.000000037 0.000001122 0.000000736 31 6 -0.000000057 0.000000958 0.000000531 32 1 0.000000447 -0.000000593 0.000000423 33 1 0.000000411 0.000000390 0.000000751 34 1 -0.000000066 0.000000031 -0.000000226 35 1 -0.000000078 0.000000639 0.000000206 36 1 0.000000014 -0.000000379 -0.000000098 37 1 0.000000054 -0.000000885 -0.000000262 38 1 0.000000014 -0.000001441 -0.000000556 39 1 -0.000000286 -0.000001063 -0.000000947 40 1 -0.000000248 -0.000000505 -0.000000593 41 1 -0.000000163 0.000000456 -0.000000043 42 1 -0.000000065 0.000001355 0.000000517 43 1 0.000000101 0.000001337 0.000000750 44 1 0.000000309 0.000000331 0.000000544 45 1 0.000000265 -0.000000054 0.000000382 46 1 -0.000000368 0.000000505 -0.000000402 47 1 -0.000000375 0.000000729 -0.000000311 48 1 -0.000000313 0.000000841 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001828 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000255 RMS 0.000000062 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 DE= -1.54D-10 DEPred=-1.25D-11 R= 1.23D+01 Trust test= 1.23D+01 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00183 0.00295 0.00449 0.00696 0.00899 Eigenvalues --- 0.00982 0.01299 0.01515 0.01597 0.01711 Eigenvalues --- 0.01774 0.01934 0.02012 0.02112 0.02126 Eigenvalues --- 0.02154 0.02160 0.02176 0.02208 0.02209 Eigenvalues --- 0.02223 0.02234 0.02243 0.02256 0.02267 Eigenvalues --- 0.02272 0.02293 0.02317 0.02377 0.02521 Eigenvalues --- 0.02698 0.03148 0.03950 0.04188 0.04800 Eigenvalues --- 0.05093 0.05287 0.05520 0.05616 0.05705 Eigenvalues --- 0.05966 0.06156 0.06507 0.07133 0.07922 Eigenvalues --- 0.08454 0.08568 0.09312 0.09659 0.12894 Eigenvalues --- 0.14789 0.15243 0.15626 0.15891 0.15945 Eigenvalues --- 0.15993 0.16001 0.16003 0.16009 0.16013 Eigenvalues --- 0.16057 0.16092 0.16167 0.17459 0.17584 Eigenvalues --- 0.19129 0.19840 0.20505 0.21957 0.22224 Eigenvalues --- 0.22575 0.23024 0.23155 0.23535 0.23896 Eigenvalues --- 0.24404 0.24735 0.24852 0.25030 0.25041 Eigenvalues --- 0.25388 0.25857 0.26007 0.26466 0.27410 Eigenvalues --- 0.27923 0.29447 0.29734 0.30569 0.30730 Eigenvalues --- 0.32799 0.33425 0.34224 0.34587 0.34609 Eigenvalues --- 0.34744 0.34979 0.35071 0.35217 0.35406 Eigenvalues --- 0.35479 0.35507 0.35559 0.35571 0.35638 Eigenvalues --- 0.35650 0.36038 0.36206 0.36675 0.37293 Eigenvalues --- 0.37997 0.39397 0.40036 0.41365 0.42676 Eigenvalues --- 0.42965 0.43241 0.45048 0.45871 0.46175 Eigenvalues --- 0.46792 0.47096 0.47492 0.47758 0.48071 Eigenvalues --- 0.48489 0.48655 0.49418 0.51605 0.52755 Eigenvalues --- 0.53073 0.53831 0.54466 0.57949 0.59534 Eigenvalues --- 0.65707 0.68437 1.27768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.06107383D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.26171 0.13412 0.15040 0.05136 0.40241 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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-3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 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=-4.930364D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925169 6.666753 2 9 0 -2.032092 10.800156 2.837377 3 9 0 2.387641 9.510137 -0.021460 4 8 0 1.075918 8.398693 4.442609 5 7 0 1.120325 11.153822 5.092950 6 7 0 2.125788 10.890942 5.957506 7 7 0 2.739722 12.499705 4.489651 8 7 0 -0.505158 7.357797 6.483469 9 7 0 3.779312 4.284781 11.994631 10 6 0 3.068366 11.722566 5.555558 11 6 0 1.508200 12.107778 4.225958 12 6 0 -0.107257 10.392677 5.135211 13 6 0 -0.066055 9.168019 4.179965 14 6 0 -1.360494 8.308928 4.362930 15 6 0 -1.357672 7.090941 3.428096 16 6 0 -1.491112 7.853081 5.792522 17 6 0 -2.205361 7.240714 8.035377 18 6 0 -0.886387 7.012511 7.763408 19 6 0 2.993010 4.750008 11.280902 20 6 0 0.113072 6.438018 8.683202 21 6 0 -0.104027 6.415771 10.065688 22 6 0 0.834633 5.860883 10.920556 23 6 0 2.016607 5.324461 10.398240 24 6 0 2.249141 5.351208 9.019387 25 6 0 1.301613 5.904904 8.172555 26 6 0 0.048616 9.657474 2.738919 27 6 0 1.174554 9.344558 1.979865 28 6 0 1.292228 9.826367 0.686058 29 6 0 0.322375 10.622768 0.099416 30 6 0 -0.806474 10.941933 0.845702 31 6 0 -0.921983 10.458228 2.137359 32 1 0 4.026176 11.775216 6.052845 33 1 0 0.868643 12.478521 3.437745 34 1 0 0.945605 7.984821 5.312581 35 1 0 -2.220454 8.939504 4.125042 36 1 0 -2.753212 7.027930 8.941051 37 1 0 -1.004617 6.851816 10.484431 38 1 0 0.662292 5.848880 11.990682 39 1 0 3.167250 4.937586 8.618021 40 1 0 1.476116 5.923198 7.103262 41 1 0 1.956081 8.733258 2.410516 42 1 0 0.450905 10.982987 -0.913990 43 1 0 -1.596986 11.561109 0.438681 44 1 0 -0.943552 11.046097 4.882736 45 1 0 -0.223651 10.055657 6.165875 46 1 0 -0.469840 6.482156 3.610078 47 1 0 -2.246581 6.478265 3.596303 48 1 0 -1.352084 7.411008 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457427 3.892354 5.519509 2.831192 0.000000 6 N 5.954394 5.199174 6.141924 3.099749 1.351858 7 N 7.647137 5.328103 5.423247 4.425919 2.190393 8 N 2.553919 5.241693 7.437403 2.783590 4.357240 9 N 9.351044 12.652187 13.176781 9.014747 10.093916 10 C 7.234683 5.852693 6.038324 4.031952 2.081428 11 C 6.608482 4.021405 5.055860 3.740470 1.346164 12 C 4.090940 3.025073 5.796090 2.419829 1.445020 13 C 4.033545 2.886471 4.877463 1.401765 2.486856 14 C 2.846977 2.997428 5.891884 2.439366 3.844581 15 C 3.720812 3.816028 5.637315 2.943095 5.041746 16 C 1.735411 4.208419 7.182824 2.951203 4.266602 17 C 1.718988 6.302290 9.547701 5.001569 5.918655 18 C 2.540568 6.318598 8.806905 4.098762 5.320591 19 C 8.194541 11.539023 12.278790 7.984385 9.099809 20 C 3.987160 7.602871 9.506983 4.770110 6.011927 21 C 4.706510 8.671145 10.841314 6.078098 6.976839 22 C 6.080500 9.897087 11.638584 6.961502 7.877679 23 C 6.763046 10.175551 11.235110 6.767964 7.932898 24 C 6.292302 9.286401 9.952527 5.622323 7.096581 25 C 4.975338 7.971274 9.017708 4.492485 6.088347 26 C 5.258597 2.375871 3.621111 2.354238 2.988155 27 C 6.427489 3.624454 2.346125 2.639980 3.601066 28 C 7.596573 4.077689 1.341832 4.024515 4.605691 29 C 7.833828 3.615441 2.349018 4.937374 5.084695 30 C 6.909902 2.342864 3.606159 4.790532 4.668679 31 C 5.585901 1.356201 4.063618 3.680688 3.659288 32 H 8.025301 6.927668 6.686745 4.764220 3.122740 33 H 6.785063 3.404645 4.804660 4.206864 2.134918 34 H 4.161074 4.787424 5.732195 0.972175 3.181404 35 H 2.842370 2.270592 6.225243 3.355502 4.123209 36 H 2.456182 7.211417 10.626210 6.064421 6.843621 37 H 4.434248 8.667326 11.355521 6.574578 7.217389 38 H 6.781113 10.749783 12.675693 7.977847 8.713835 39 H 7.115222 9.737491 9.805950 5.812659 7.433547 40 H 4.912356 7.368176 8.028616 3.656133 5.614923 41 H 6.573999 4.512184 2.589265 2.239648 3.708513 42 H 8.868338 4.502383 2.591688 5.980164 6.046539 43 H 7.344744 2.553842 4.505050 5.759924 5.404801 44 H 4.135787 2.330000 6.124309 3.358678 2.077349 45 H 3.526224 3.860523 6.737920 2.721039 2.040443 46 H 4.215354 4.656482 5.524666 2.599152 5.152863 47 H 3.474426 4.393259 6.614868 3.929794 5.952885 48 H 4.613719 3.486334 4.917001 3.333114 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398732 0.000000 9 N 9.100681 11.175440 7.627124 0.000000 10 C 1.319702 1.359452 5.716843 9.863456 0.000000 11 C 2.204624 1.319010 5.631366 11.256533 2.085747 12 C 2.431240 3.600223 3.344641 9.973137 3.468412 13 C 3.306402 4.366741 2.962405 9.985082 4.271131 14 C 4.622081 5.864336 2.476476 10.042620 5.717524 15 C 5.742161 6.868061 3.183284 10.375387 6.750396 16 C 4.726287 6.417831 1.301852 8.886861 5.984807 17 C 6.033288 8.042575 2.304955 7.760769 7.351782 18 C 5.232276 7.346799 1.379421 6.863855 6.534469 19 C 8.173230 10.307427 6.484836 1.159361 9.022295 20 C 5.595443 7.824910 2.463133 5.389185 6.814864 21 C 6.471197 8.728881 3.725669 4.831383 7.652936 22 C 7.183345 9.437154 4.870681 3.508399 8.254218 23 C 7.121639 9.323006 5.081258 2.595482 8.092806 24 C 6.330797 8.477039 4.247757 3.511520 7.298181 25 C 5.517815 7.689170 2.868506 4.834466 6.619311 26 C 4.024349 4.287819 4.429089 11.333672 4.617028 27 C 4.372389 4.324781 5.201067 11.518752 4.693296 28 C 5.442087 4.869220 6.552436 12.836611 5.519263 29 C 6.135262 5.351694 7.218101 13.914620 6.206409 30 C 5.893327 5.317944 6.687394 13.771192 6.148700 31 C 4.906086 4.807182 5.354912 12.545096 5.404213 32 H 2.098215 2.150214 6.342871 9.564120 1.080494 33 H 3.232649 2.146601 6.114374 12.199577 3.145692 34 H 3.202234 4.927499 1.966939 8.146778 4.305333 35 H 5.104494 6.116479 3.317562 10.935908 6.145195 36 H 6.901380 8.940224 3.346979 7.715120 8.209260 37 H 6.826934 9.047437 4.063641 5.635277 8.037860 38 H 7.997714 10.237903 5.828307 3.487439 9.038817 39 H 6.603441 8.626231 4.888795 3.493175 7.444758 40 H 5.139388 7.188748 2.523423 5.649302 6.209937 41 H 4.155183 4.372988 4.953639 10.722331 4.479334 42 H 7.073271 6.061226 8.293278 14.919006 7.018057 43 H 6.690710 6.008191 7.443076 14.676155 6.926327 44 H 3.255772 3.979196 4.044514 10.890358 4.123807 45 H 2.502196 4.191024 2.731036 9.126945 3.740114 46 H 5.628952 6.876470 3.004060 9.653211 6.615564 47 H 6.645647 7.868865 3.484518 10.566678 7.719459 48 H 6.080899 6.860946 4.186631 11.334624 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832535 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965917 2.521941 1.506184 2.487805 17 C 7.210446 4.769474 4.811999 3.916854 4.687008 18 C 6.649011 4.352010 4.261481 3.669976 4.361558 19 C 10.301150 8.900612 8.905055 8.915000 9.277658 20 C 7.345719 5.317529 5.269168 4.933198 5.495955 21 C 8.312682 6.334461 6.497541 6.138746 6.788601 22 C 9.181234 7.409085 7.562008 7.335800 7.902924 23 C 9.185257 7.609014 7.601142 7.532384 7.942865 24 C 8.317283 6.786446 6.583933 6.592432 6.877376 25 C 7.354859 5.599150 5.334717 5.232531 5.566719 26 C 3.216467 2.511381 1.526214 2.538026 3.006610 27 C 3.576540 3.563397 2.531939 3.630151 3.686235 28 C 4.216915 4.698322 3.806014 4.781103 4.692899 29 C 4.543103 5.059324 4.349490 5.134536 5.135804 30 C 4.259464 4.380693 3.848675 4.428380 4.669338 31 C 3.604033 3.107280 2.563102 3.124892 3.632416 32 H 3.128629 4.454070 5.201107 6.624740 7.603786 33 H 1.080631 2.860859 3.519087 4.817730 5.829458 34 H 4.300703 2.633961 1.925157 2.514950 3.107312 35 H 4.893977 2.756402 2.167180 1.092588 2.155763 36 H 8.136129 5.727741 5.871008 4.953767 5.687193 37 H 8.550315 6.477431 6.781739 6.302587 7.069207 38 H 10.009012 8.260496 8.517891 8.265960 8.884866 39 H 8.570550 7.253302 6.931606 7.069102 7.214372 40 H 6.821212 5.133862 4.631718 4.609499 4.785480 41 H 3.857955 3.799342 2.721948 3.871904 3.835835 42 H 5.366758 6.103510 5.432286 6.186893 6.105136 43 H 4.927930 5.063785 4.697642 5.102190 5.382962 44 H 2.751293 1.090912 2.188850 2.817114 4.234470 45 H 3.312672 1.090596 2.180958 2.755736 4.191775 46 H 5.994963 4.213036 2.775189 2.167290 1.091779 47 H 6.796048 4.718853 3.511429 2.173522 1.092624 48 H 5.799538 4.243881 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537543 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420117 25 C 4.154427 3.755272 2.486269 3.722422 1.399143 26 C 3.866664 6.242885 5.754611 10.281933 6.760440 27 C 4.885348 7.247014 6.567746 10.532139 7.383051 28 C 6.141402 8.539978 7.921682 11.870670 8.765023 29 C 6.585694 8.989284 8.557561 12.909192 9.551823 30 C 5.872032 8.206542 7.956218 12.714928 9.086100 31 C 4.524479 6.840034 6.597474 11.468013 7.751224 32 H 6.774318 7.957651 7.052848 8.817798 7.121576 33 H 5.701589 7.617240 7.188098 11.214185 8.035756 34 H 2.487024 4.230355 3.210628 7.090609 3.800894 35 H 2.119610 4.263430 4.327903 9.794816 5.699087 36 H 3.490989 1.079658 2.207287 6.609303 2.937697 37 H 4.822160 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019697 2.683993 4.596740 2.149219 41 H 4.908749 7.154324 6.300321 9.778816 6.929026 42 H 7.651473 10.057411 9.635884 13.929383 10.624357 43 H 6.513394 8.760464 8.651377 13.601945 9.856089 44 H 3.364950 5.100221 4.956951 9.801724 6.065838 45 H 2.568500 3.917412 3.500295 8.041164 4.420139 46 H 2.772273 4.813598 4.207724 8.592625 5.106694 47 H 2.698931 4.504266 4.415916 9.460087 5.607684 48 H 3.440136 5.718221 5.414469 10.252814 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013331 9.053790 9.017382 7.926570 6.721323 27 C 8.694429 9.601432 9.366924 8.164340 7.084968 28 C 10.077656 10.985419 10.729322 9.507213 8.451367 29 C 10.826229 11.833641 11.705053 10.538864 9.401741 30 C 10.295033 11.402324 11.435766 10.363499 9.137749 31 C 8.936941 10.068060 10.160365 9.137833 7.880401 32 H 7.866711 8.298187 8.033248 7.295623 6.810065 33 H 9.035079 9.989332 10.047232 9.157461 8.112849 34 H 5.114262 5.997734 5.838535 4.730278 3.554187 35 H 6.792626 8.061668 8.388935 7.537092 6.164099 36 H 2.942401 4.260642 5.270330 5.276463 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259325 9.051463 8.684889 7.429760 6.452055 42 H 11.904652 12.901150 12.745073 11.559522 10.443942 43 H 11.017382 12.176825 12.294171 11.268721 10.010362 44 H 7.000551 8.154978 8.480592 7.728967 6.503502 45 H 5.335880 6.428304 6.731707 6.032335 4.856124 46 H 6.466308 7.451895 7.321327 6.158939 4.928231 47 H 6.815232 7.969927 8.110017 7.133836 5.818978 48 H 7.846045 8.947727 8.940578 7.825815 6.543761 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593560 5.534349 6.330473 7.105603 7.152846 33 H 3.019785 3.469974 3.845143 3.858324 3.447579 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036326 4.995205 5.050250 4.094280 36 H 7.295970 8.321792 9.609461 10.027792 9.200211 37 H 8.305057 9.126346 10.494359 11.127872 10.472508 38 H 10.023827 10.615961 12.000490 12.818259 12.341274 39 H 8.158864 8.213243 9.504311 10.629264 10.594885 40 H 5.918620 6.168131 7.513258 8.512987 8.339962 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740186 3.975961 4.909029 4.966078 4.040703 45 H 3.460738 4.470271 5.690243 6.117327 5.424888 46 H 3.333221 3.681707 4.778966 5.486075 5.257823 47 H 4.013778 4.746859 5.674724 6.000389 5.437283 48 H 2.671091 3.207122 3.963393 4.282216 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445911 0.000000 33 H 2.996486 4.159736 0.000000 34 H 4.437078 4.940143 4.869730 0.000000 35 H 2.818409 7.125874 4.747582 3.513630 0.000000 36 H 7.836489 8.765761 8.550623 5.269030 5.208828 37 H 9.093220 8.317915 9.210033 5.642260 6.802833 38 H 10.992906 9.038534 10.823468 7.017089 8.929193 39 H 9.444485 7.353304 9.433162 5.014706 8.076482 40 H 7.139857 6.469335 7.535071 2.781774 5.624280 41 H 3.366510 5.177390 4.032953 3.162784 4.519467 42 H 3.386875 7.870640 4.620468 6.928486 6.058368 43 H 2.134827 7.948876 3.989405 6.558164 4.566266 44 H 2.807694 5.157418 2.724681 3.622857 2.577268 45 H 4.108366 4.585924 3.808684 2.526585 3.065619 46 H 4.264092 7.361913 6.146350 2.675818 3.060784 47 H 4.441079 8.569701 6.762606 3.924968 2.517528 48 H 3.087271 7.838005 5.632250 3.766528 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741847 4.295192 4.955271 2.475047 0.000000 41 H 8.230035 8.803049 10.088266 7.376122 5.490780 42 H 11.091919 12.211025 13.890079 11.609678 9.535662 43 H 9.704477 11.110601 13.083678 11.552948 9.254547 44 H 5.990865 6.998194 8.950570 8.256207 6.085197 45 H 4.823630 5.433639 7.239492 6.611042 4.565645 46 H 5.825026 6.905025 8.480406 6.379155 4.037513 47 H 5.396771 7.009160 8.906361 7.543269 5.144447 48 H 6.716264 8.127397 9.939378 8.087547 5.699663 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962426 4.521265 0.000000 45 H 4.539019 7.172130 6.078914 1.773605 0.000000 46 H 3.520156 6.447669 6.092945 4.761683 4.400298 47 H 4.914616 6.921827 6.018959 4.921167 4.846925 48 H 3.562726 5.185060 4.589835 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986937871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562438393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000001 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3134 2914. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3425 1985. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000033 0.000000228 0.000000113 2 9 0.000000130 0.000000880 0.000000628 3 9 -0.000000175 0.000000893 0.000000086 4 8 -0.000000101 0.000000078 0.000000040 5 7 0.000000348 -0.000000025 0.000000400 6 7 0.000000361 -0.000000305 0.000000530 7 7 0.000000352 -0.000000030 0.000000750 8 7 0.000000020 -0.000000122 -0.000000289 9 7 -0.000000114 -0.000001859 -0.000001079 10 6 0.000000466 -0.000000497 0.000000502 11 6 0.000000385 0.000000070 0.000000607 12 6 0.000000296 0.000000130 0.000000437 13 6 0.000000011 0.000000320 0.000000244 14 6 -0.000000099 0.000000509 0.000000057 15 6 -0.000000384 0.000000632 -0.000000235 16 6 -0.000000218 0.000000144 -0.000000081 17 6 -0.000000056 -0.000000139 -0.000000119 18 6 -0.000000115 -0.000000377 -0.000000187 19 6 -0.000000362 -0.000001532 -0.000001115 20 6 -0.000000134 -0.000000648 -0.000000459 21 6 -0.000000035 -0.000000939 -0.000000349 22 6 -0.000000004 -0.000001250 -0.000000586 23 6 -0.000000051 -0.000001328 -0.000000730 24 6 -0.000000241 -0.000001021 -0.000000754 25 6 -0.000000075 -0.000000758 -0.000000642 26 6 0.000000058 0.000000662 0.000000232 27 6 -0.000000108 0.000000620 0.000000117 28 6 -0.000000122 0.000000908 0.000000226 29 6 -0.000000049 0.000001161 0.000000449 30 6 0.000000061 0.000001140 0.000000574 31 6 0.000000089 0.000000892 0.000000460 32 1 0.000000464 -0.000000610 0.000000504 33 1 0.000000457 0.000000353 0.000000832 34 1 -0.000000067 -0.000000048 -0.000000280 35 1 -0.000000001 0.000000595 0.000000246 36 1 0.000000015 -0.000000313 -0.000000118 37 1 0.000000079 -0.000000898 -0.000000280 38 1 0.000000012 -0.000001431 -0.000000607 39 1 -0.000000303 -0.000001044 -0.000000942 40 1 -0.000000258 -0.000000503 -0.000000623 41 1 -0.000000155 0.000000432 -0.000000040 42 1 -0.000000034 0.000001358 0.000000529 43 1 0.000000113 0.000001344 0.000000778 44 1 0.000000356 0.000000282 0.000000604 45 1 0.000000163 -0.000000078 0.000000385 46 1 -0.000000340 0.000000487 -0.000000384 47 1 -0.000000337 0.000000769 -0.000000296 48 1 -0.000000330 0.000000866 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000262 RMS 0.000000054 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= 1.57D-10 DEPred=-4.93D-12 R=-3.19D+01 Trust test=-3.19D+01 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00237 0.00342 0.00466 0.00667 0.00989 Eigenvalues --- 0.01165 0.01364 0.01595 0.01644 0.01735 Eigenvalues --- 0.01829 0.01918 0.02056 0.02096 0.02129 Eigenvalues --- 0.02154 0.02170 0.02193 0.02200 0.02210 Eigenvalues --- 0.02219 0.02239 0.02243 0.02254 0.02275 Eigenvalues --- 0.02285 0.02339 0.02368 0.02443 0.02537 Eigenvalues --- 0.02885 0.03364 0.03433 0.04212 0.04658 Eigenvalues --- 0.05025 0.05102 0.05439 0.05631 0.05784 Eigenvalues --- 0.06155 0.06280 0.06591 0.07052 0.07576 Eigenvalues --- 0.08183 0.08757 0.08877 0.09896 0.12696 Eigenvalues --- 0.14672 0.15053 0.15669 0.15808 0.15912 Eigenvalues --- 0.15942 0.15990 0.16004 0.16007 0.16012 Eigenvalues --- 0.16034 0.16052 0.16108 0.16842 0.17245 Eigenvalues --- 0.18910 0.19619 0.21848 0.22024 0.22822 Eigenvalues --- 0.22885 0.23105 0.23243 0.23874 0.24169 Eigenvalues --- 0.24639 0.24679 0.24879 0.24947 0.25079 Eigenvalues --- 0.25703 0.25843 0.26004 0.26926 0.27975 Eigenvalues --- 0.29192 0.30067 0.30373 0.30788 0.31297 Eigenvalues --- 0.32386 0.33782 0.34240 0.34574 0.34618 Eigenvalues --- 0.34853 0.34947 0.35091 0.35194 0.35415 Eigenvalues --- 0.35499 0.35525 0.35571 0.35609 0.35647 Eigenvalues --- 0.35814 0.36034 0.36366 0.36684 0.37172 Eigenvalues --- 0.37976 0.39461 0.40835 0.42539 0.42796 Eigenvalues --- 0.43231 0.43388 0.44936 0.45882 0.46543 Eigenvalues --- 0.47021 0.47149 0.47427 0.47822 0.48247 Eigenvalues --- 0.48660 0.49136 0.49576 0.51958 0.52986 Eigenvalues --- 0.53176 0.53936 0.55688 0.59436 0.61815 Eigenvalues --- 0.66199 0.73863 1.27597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.33318079D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45441 0.34969 0.03434 0.13406 0.02750 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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0.00000 0.00000 0.00000 0.00000 3.13977 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82941 0.00000 0.00000 0.00000 0.00000 2.82941 D74 -0.31147 0.00000 0.00000 0.00000 0.00000 -0.31146 D75 -0.32532 0.00000 0.00000 0.00000 0.00000 -0.32532 D76 2.81698 0.00000 0.00000 0.00000 0.00000 2.81699 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 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=-1.734552D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988503 7.925171 6.666754 2 9 0 -2.032092 10.800156 2.837376 3 9 0 2.387643 9.510137 -0.021460 4 8 0 1.075916 8.398692 4.442609 5 7 0 1.120324 11.153819 5.092951 6 7 0 2.125786 10.890939 5.957510 7 7 0 2.739723 12.499702 4.489656 8 7 0 -0.505159 7.357798 6.483468 9 7 0 3.779315 4.284783 11.994627 10 6 0 3.068365 11.722563 5.555563 11 6 0 1.508201 12.107776 4.225960 12 6 0 -0.107259 10.392677 5.135210 13 6 0 -0.066056 9.168018 4.179965 14 6 0 -1.360495 8.308927 4.362930 15 6 0 -1.357671 7.090939 3.428097 16 6 0 -1.491114 7.853081 5.792521 17 6 0 -2.205361 7.240718 8.035378 18 6 0 -0.886387 7.012513 7.763408 19 6 0 2.993012 4.750009 11.280898 20 6 0 0.113071 6.438020 8.683201 21 6 0 -0.104026 6.415772 10.065688 22 6 0 0.834635 5.860884 10.920555 23 6 0 2.016608 5.324463 10.398238 24 6 0 2.249141 5.351210 9.019384 25 6 0 1.301612 5.904906 8.172553 26 6 0 0.048616 9.657474 2.738919 27 6 0 1.174554 9.344557 1.979865 28 6 0 1.292229 9.826367 0.686058 29 6 0 0.322376 10.622769 0.099416 30 6 0 -0.806473 10.941933 0.845702 31 6 0 -0.921983 10.458228 2.137359 32 1 0 4.026174 11.775213 6.052852 33 1 0 0.868646 12.478519 3.437746 34 1 0 0.945602 7.984818 5.312580 35 1 0 -2.220456 8.939503 4.125040 36 1 0 -2.753211 7.027935 8.941053 37 1 0 -1.004616 6.851817 10.484432 38 1 0 0.662295 5.848881 11.990681 39 1 0 3.167250 4.937588 8.618017 40 1 0 1.476115 5.923200 7.103260 41 1 0 1.956081 8.733257 2.410516 42 1 0 0.450907 10.982987 -0.913989 43 1 0 -1.596985 11.561110 0.438681 44 1 0 -0.943552 11.046097 4.882732 45 1 0 -0.223657 10.055657 6.165875 46 1 0 -0.469839 6.482156 3.610078 47 1 0 -2.246581 6.478262 3.596304 48 1 0 -1.352085 7.411005 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457424 3.892355 5.519510 2.831191 0.000000 6 N 5.954390 5.199175 6.141926 3.099749 1.351858 7 N 7.647134 5.328105 5.423249 4.425918 2.190393 8 N 2.553919 5.241693 7.437403 2.783589 4.357237 9 N 9.351044 12.652185 13.176775 9.014743 10.093910 10 C 7.234678 5.852695 6.038326 4.031951 2.081428 11 C 6.608480 4.021407 5.055860 3.740469 1.346164 12 C 4.090938 3.025073 5.796090 2.419829 1.445020 13 C 4.033544 2.886471 4.877464 1.401765 2.486855 14 C 2.846978 2.997428 5.891885 2.439366 3.844581 15 C 3.720814 3.816030 5.637316 2.943094 5.041745 16 C 1.735411 4.208419 7.182824 2.951203 4.266600 17 C 1.718989 6.302290 9.547701 5.001568 5.918650 18 C 2.540568 6.318597 8.806904 4.098760 5.320587 19 C 8.194541 11.539021 12.278786 7.984381 9.099804 20 C 3.987160 7.602870 9.506981 4.770107 6.011923 21 C 4.706511 8.671144 10.841312 6.078096 6.976835 22 C 6.080501 9.897086 11.638581 6.961499 7.877674 23 C 6.763046 10.175550 11.235107 6.767961 7.932893 24 C 6.292302 9.286399 9.952523 5.622320 7.096575 25 C 4.975338 7.971272 9.017705 4.492482 6.088342 26 C 5.258597 2.375871 3.621111 2.354238 2.988156 27 C 6.427489 3.624454 2.346125 2.639980 3.601066 28 C 7.596573 4.077689 1.341832 4.024515 4.605691 29 C 7.833829 3.615441 2.349018 4.937374 5.084696 30 C 6.909902 2.342864 3.606159 4.790533 4.668680 31 C 5.585902 1.356201 4.063618 3.680688 3.659289 32 H 8.025297 6.927670 6.686749 4.764220 3.122740 33 H 6.785061 3.404648 4.804659 4.206863 2.134918 34 H 4.161073 4.787424 5.732195 0.972175 3.181404 35 H 2.842371 2.270592 6.225243 3.355502 4.123209 36 H 2.456182 7.211417 10.626210 6.064420 6.843616 37 H 4.434249 8.667326 11.355520 6.574577 7.217385 38 H 6.781114 10.749783 12.675691 7.977845 8.713830 39 H 7.115222 9.737488 9.805945 5.812655 7.433541 40 H 4.912356 7.368173 8.028613 3.656129 5.614918 41 H 6.573999 4.512184 2.589265 2.239648 3.708513 42 H 8.868339 4.502383 2.591688 5.980164 6.046540 43 H 7.344744 2.553842 4.505050 5.759924 5.404802 44 H 4.135787 2.329998 6.124306 3.358677 2.077349 45 H 3.526219 3.860521 6.737921 2.721042 2.040443 46 H 4.215356 4.656483 5.524666 2.599150 5.152861 47 H 3.474429 4.393261 6.614870 3.929792 5.952885 48 H 4.613721 3.486336 4.917002 3.333114 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436394 6.398729 0.000000 9 N 9.100673 11.175430 7.627123 0.000000 10 C 1.319702 1.359452 5.716840 9.863446 0.000000 11 C 2.204624 1.319010 5.631364 11.256525 2.085748 12 C 2.431240 3.600223 3.344640 9.973135 3.468412 13 C 3.306402 4.366741 2.962404 9.985079 4.271131 14 C 4.622080 5.864337 2.476476 10.042619 5.717524 15 C 5.742160 6.868062 3.183283 10.375384 6.750396 16 C 4.726285 6.417829 1.301852 8.886860 5.984804 17 C 6.033282 8.042570 2.304955 7.760770 7.351776 18 C 5.232270 7.346794 1.379421 6.863855 6.534464 19 C 8.173223 10.307418 6.484836 1.159361 9.022286 20 C 5.595436 7.824904 2.463133 5.389185 6.814857 21 C 6.471191 8.728874 3.725669 4.831383 7.652929 22 C 7.183338 9.437147 4.870681 3.508400 8.254209 23 C 7.121632 9.322998 5.081258 2.595482 8.092798 24 C 6.330790 8.477031 4.247756 3.511519 7.298173 25 C 5.517808 7.689163 2.868506 4.834466 6.619304 26 C 4.024350 4.287820 4.429089 11.333669 4.617029 27 C 4.372390 4.324783 5.201066 11.518748 4.693297 28 C 5.442089 4.869222 6.552435 12.836607 5.519265 29 C 6.135264 5.351697 7.218101 13.914616 6.206411 30 C 5.893328 5.317946 6.687393 13.771188 6.148702 31 C 4.906087 4.807184 5.354912 12.545093 5.404215 32 H 2.098215 2.150214 6.342867 9.564108 1.080494 33 H 3.232649 2.146600 6.114373 12.199570 3.145692 34 H 3.202235 4.927500 1.966937 8.146775 4.305333 35 H 5.104494 6.116481 3.317562 10.935907 6.145196 36 H 6.901373 8.940218 3.346979 7.715121 8.209252 37 H 6.826928 9.047432 4.063641 5.635277 8.037853 38 H 7.997707 10.237896 5.828307 3.487439 9.038808 39 H 6.603434 8.626223 4.888794 3.493175 7.444749 40 H 5.139382 7.188742 2.523422 5.649302 6.209930 41 H 4.155184 4.372988 4.953638 10.722327 4.479335 42 H 7.073273 6.061228 8.293277 14.919002 7.018060 43 H 6.690712 6.008194 7.443076 14.676152 6.926329 44 H 3.255772 3.979195 4.044515 10.890357 4.123806 45 H 2.502198 4.191024 2.731036 9.126945 3.740115 46 H 5.628950 6.876468 3.004059 9.653207 6.615562 47 H 6.645645 7.868865 3.484516 10.566674 7.719458 48 H 6.080899 6.860948 4.186630 11.334621 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553699 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832535 3.921637 2.558873 1.535388 0.000000 16 C 5.436215 2.965916 2.521941 1.506184 2.487805 17 C 7.210442 4.769471 4.811998 3.916855 4.687010 18 C 6.649008 4.352008 4.261480 3.669976 4.361558 19 C 10.301143 8.900610 8.905052 8.914999 9.277656 20 C 7.345714 5.317527 5.269166 4.933197 5.495954 21 C 8.312677 6.334460 6.497540 6.138746 6.788600 22 C 9.181228 7.409084 7.562006 7.335800 7.902922 23 C 9.185250 7.609012 7.601139 7.532383 7.942863 24 C 8.317277 6.786443 6.583931 6.592430 6.877373 25 C 7.354854 5.599147 5.334714 5.232529 5.566717 26 C 3.216467 2.511380 1.526214 2.538027 3.006611 27 C 3.576540 3.563397 2.531939 3.630151 3.686236 28 C 4.216916 4.698322 3.806015 4.781103 4.692900 29 C 4.543104 5.059324 4.349490 5.134537 5.135805 30 C 4.259466 4.380692 3.848675 4.428380 4.669340 31 C 3.604034 3.107280 2.563102 3.124892 3.632418 32 H 3.128629 4.454070 5.201107 6.624739 7.603785 33 H 1.080631 2.860859 3.519087 4.817731 5.829459 34 H 4.300703 2.633963 1.925158 2.514949 3.107309 35 H 4.893978 2.756403 2.167181 1.092588 2.155763 36 H 8.136125 5.727738 5.871006 4.953767 5.687195 37 H 8.550311 6.477430 6.781739 6.302587 7.069207 38 H 10.009007 8.260494 8.517890 8.265960 8.884865 39 H 8.570543 7.253299 6.931603 7.069100 7.214369 40 H 6.821207 5.133859 4.631715 4.609497 4.785477 41 H 3.857954 3.799342 2.721948 3.871905 3.835835 42 H 5.366759 6.103510 5.432286 6.186893 6.105137 43 H 4.927932 5.063784 4.697642 5.102191 5.382964 44 H 2.751291 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180958 2.755735 4.191774 46 H 5.994961 4.213035 2.775188 2.167290 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092623 48 H 5.799540 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754610 10.281930 6.760438 27 C 4.885349 7.247014 6.567745 10.532135 7.383049 28 C 6.141402 8.539978 7.921681 11.870666 8.765021 29 C 6.585694 8.989284 8.557560 12.909188 9.551822 30 C 5.872032 8.206542 7.956217 12.714925 9.086099 31 C 4.524479 6.840034 6.597473 11.468010 7.751223 32 H 6.774316 7.957643 7.052841 8.817788 7.121569 33 H 5.701588 7.617237 7.188095 11.214180 8.035753 34 H 2.487023 4.230353 3.210626 7.090606 3.800892 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822160 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774510 4.019697 2.683993 4.596740 2.149219 41 H 4.908749 7.154324 6.300320 9.778812 6.929024 42 H 7.651473 10.057412 9.635884 13.929379 10.624355 43 H 6.513394 8.760464 8.651377 13.601943 9.856088 44 H 3.364951 5.100221 4.956951 9.801723 6.065838 45 H 2.568498 3.917407 3.500293 8.041164 4.420138 46 H 2.772273 4.813599 4.207724 8.592622 5.106692 47 H 2.698931 4.504267 4.415916 9.460084 5.607682 48 H 3.440136 5.718223 5.414469 10.252811 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013330 9.053788 9.017380 7.926567 6.721320 27 C 8.694428 9.601430 9.366921 8.164337 7.084965 28 C 10.077655 10.985416 10.729319 9.507210 8.451364 29 C 10.826228 11.833639 11.705050 10.538861 9.401738 30 C 10.295033 11.402323 11.435764 10.363496 9.137747 31 C 8.936940 10.068059 10.160363 9.137830 7.880399 32 H 7.866703 8.298177 8.033238 7.295614 6.810056 33 H 9.035076 9.989328 10.047227 9.157455 8.112844 34 H 5.114260 5.997732 5.838532 4.730275 3.554184 35 H 6.792627 8.061668 8.388935 7.537091 6.164098 36 H 2.942401 4.260642 5.270330 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259323 9.051460 8.684885 7.429756 6.452051 42 H 11.904651 12.901149 12.745070 11.559519 10.443939 43 H 11.017381 12.176824 12.294169 11.268719 10.010359 44 H 7.000553 8.154979 8.480592 7.728966 6.503501 45 H 5.335880 6.428304 6.731707 6.032335 4.856124 46 H 6.466306 7.451893 7.321324 6.158935 4.928228 47 H 6.815231 7.969925 8.110015 7.133832 5.818975 48 H 7.846045 8.947725 8.940575 7.825812 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593562 5.534351 6.330476 7.105606 7.152848 33 H 3.019785 3.469973 3.845142 3.858325 3.447580 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036327 4.995206 5.050251 4.094281 36 H 7.295969 8.321791 9.609461 10.027792 9.200211 37 H 8.305057 9.126346 10.494359 11.127872 10.472508 38 H 10.023825 10.615959 12.000488 12.818258 12.341273 39 H 8.158860 8.213238 9.504306 10.629260 10.594882 40 H 5.918617 6.168127 7.513255 8.512983 8.339959 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975959 4.909026 4.966075 4.040700 45 H 3.460738 4.470272 5.690244 6.117327 5.424887 46 H 3.333221 3.681707 4.778967 5.486076 5.257824 47 H 4.013779 4.746860 5.674725 6.000391 5.437286 48 H 2.671093 3.207124 3.963395 4.282218 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445913 0.000000 33 H 2.996487 4.159736 0.000000 34 H 4.437078 4.940143 4.869730 0.000000 35 H 2.818410 7.125874 4.747584 3.513630 0.000000 36 H 7.836489 8.765752 8.550620 5.269028 5.208829 37 H 9.093220 8.317907 9.210030 5.642259 6.802835 38 H 10.992906 9.038524 10.823464 7.017088 8.929194 39 H 9.444481 7.353294 9.433156 5.014703 8.076481 40 H 7.139854 6.469328 7.535065 2.781770 5.624279 41 H 3.366510 5.177392 4.032952 3.162784 4.519467 42 H 3.386875 7.870644 4.620468 6.928486 6.058368 43 H 2.134827 7.948879 3.989407 6.558164 4.566266 44 H 2.807692 5.157418 2.724679 3.622858 2.577270 45 H 4.108365 4.585925 3.808683 2.526589 3.065618 46 H 4.264093 7.361910 6.146349 2.675814 3.060784 47 H 4.441081 8.569700 6.762607 3.924964 2.517529 48 H 3.087274 7.838006 5.632252 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741848 4.295193 4.955271 2.475047 0.000000 41 H 8.230034 8.803048 10.088264 7.376117 5.490777 42 H 11.091919 12.211024 13.890077 11.609674 9.535658 43 H 9.704477 11.110601 13.083678 11.552945 9.254544 44 H 5.990865 6.998196 8.950572 8.256206 6.085195 45 H 4.823625 5.433638 7.239492 6.611043 4.565645 46 H 5.825028 6.905025 8.480405 6.379150 4.037510 47 H 5.396773 7.009160 8.906360 7.543265 5.144444 48 H 6.716265 8.127398 9.939377 8.087544 5.699660 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962423 4.521262 0.000000 45 H 4.539021 7.172130 6.078912 1.773605 0.000000 46 H 3.520155 6.447670 6.092947 4.761682 4.400297 47 H 4.914616 6.921830 6.018962 4.921169 4.846924 48 H 3.562727 5.185062 4.589838 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989198846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564699341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2633 489. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2599 483. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 1 cycles NFock= 1 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 0.000000049 0.000000111 0.000000085 2 9 0.000000137 0.000000908 0.000000685 3 9 -0.000000258 0.000000903 0.000000111 4 8 -0.000000080 0.000000165 -0.000000218 5 7 0.000000298 0.000000033 0.000000617 6 7 0.000000320 -0.000000337 0.000000274 7 7 0.000000485 -0.000000114 0.000000474 8 7 0.000000087 -0.000000102 -0.000000081 9 7 -0.000000305 -0.000001918 -0.000001005 10 6 0.000000496 -0.000000379 0.000000585 11 6 0.000000287 0.000000045 0.000000831 12 6 0.000000318 0.000000208 0.000000489 13 6 0.000000066 0.000000270 0.000000166 14 6 -0.000000061 0.000000472 0.000000044 15 6 -0.000000318 0.000000631 -0.000000253 16 6 -0.000000225 0.000000332 -0.000000099 17 6 0.000000068 -0.000000357 -0.000000246 18 6 -0.000000231 -0.000000347 -0.000000048 19 6 0.000000117 -0.000001653 -0.000000881 20 6 -0.000000103 -0.000000623 -0.000000453 21 6 -0.000000017 -0.000000907 -0.000000560 22 6 -0.000000215 -0.000001163 -0.000000551 23 6 -0.000000204 -0.000001256 -0.000000837 24 6 -0.000000154 -0.000001039 -0.000000924 25 6 -0.000000298 -0.000000649 -0.000000602 26 6 -0.000000031 0.000000611 0.000000291 27 6 -0.000000108 0.000000643 0.000000136 28 6 -0.000000028 0.000000903 0.000000121 29 6 -0.000000077 0.000001128 0.000000507 30 6 0.000000062 0.000001141 0.000000536 31 6 0.000000084 0.000000878 0.000000447 32 1 0.000000510 -0.000000619 0.000000470 33 1 0.000000397 0.000000366 0.000000851 34 1 -0.000000082 -0.000000020 -0.000000055 35 1 -0.000000012 0.000000644 0.000000256 36 1 0.000000012 -0.000000348 -0.000000211 37 1 0.000000089 -0.000000917 -0.000000296 38 1 0.000000030 -0.000001460 -0.000000567 39 1 -0.000000264 -0.000001074 -0.000000919 40 1 -0.000000230 -0.000000513 -0.000000629 41 1 -0.000000129 0.000000412 -0.000000042 42 1 -0.000000050 0.000001335 0.000000519 43 1 0.000000120 0.000001324 0.000000773 44 1 0.000000271 0.000000276 0.000000676 45 1 0.000000303 -0.000000102 0.000000337 46 1 -0.000000388 0.000000479 -0.000000394 47 1 -0.000000411 0.000000757 -0.000000286 48 1 -0.000000327 0.000000923 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000853 RMS 0.000000170 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= 1.03D-10 DEPred=-1.73D-12 R=-5.95D+01 Trust test=-5.95D+01 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00241 0.00280 0.00472 0.00570 0.00803 Eigenvalues --- 0.01153 0.01299 0.01511 0.01599 0.01679 Eigenvalues --- 0.01846 0.01936 0.01992 0.02056 0.02108 Eigenvalues --- 0.02151 0.02167 0.02182 0.02199 0.02208 Eigenvalues --- 0.02216 0.02225 0.02240 0.02244 0.02264 Eigenvalues --- 0.02281 0.02285 0.02363 0.02444 0.02519 Eigenvalues --- 0.02591 0.02844 0.03120 0.04064 0.04768 Eigenvalues --- 0.04782 0.05070 0.05321 0.05547 0.05629 Eigenvalues --- 0.05961 0.06183 0.06572 0.06707 0.07636 Eigenvalues --- 0.08017 0.08738 0.09039 0.09884 0.12236 Eigenvalues --- 0.13455 0.15209 0.15680 0.15799 0.15916 Eigenvalues --- 0.15965 0.15996 0.16002 0.16007 0.16013 Eigenvalues --- 0.16033 0.16050 0.16120 0.17335 0.18036 Eigenvalues --- 0.18097 0.19580 0.21816 0.22123 0.22478 Eigenvalues --- 0.22948 0.23059 0.23380 0.23943 0.24311 Eigenvalues --- 0.24511 0.24808 0.24928 0.25035 0.25261 Eigenvalues --- 0.25689 0.25994 0.26270 0.26515 0.28350 Eigenvalues --- 0.29109 0.29849 0.30646 0.31003 0.32283 Eigenvalues --- 0.33059 0.34286 0.34530 0.34617 0.34712 Eigenvalues --- 0.34830 0.34956 0.35330 0.35389 0.35497 Eigenvalues --- 0.35524 0.35540 0.35580 0.35601 0.35796 Eigenvalues --- 0.35861 0.36107 0.36680 0.37172 0.37642 Eigenvalues --- 0.38865 0.40643 0.41585 0.42388 0.42759 Eigenvalues --- 0.43335 0.44480 0.45846 0.46318 0.46742 Eigenvalues --- 0.46968 0.47473 0.47563 0.47853 0.48067 Eigenvalues --- 0.48684 0.48991 0.51134 0.52284 0.52980 Eigenvalues --- 0.53817 0.54679 0.56768 0.59434 0.63371 Eigenvalues --- 0.68265 1.27267 1.46453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.50359181D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15464 0.53883 0.17625 0.01034 0.11994 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 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Maximum Force 0.000001 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=-3.070121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925171 6.666754 2 9 0 -2.032091 10.800157 2.837378 3 9 0 2.387642 9.510138 -0.021460 4 8 0 1.075918 8.398692 4.442609 5 7 0 1.120324 11.153821 5.092949 6 7 0 2.125788 10.890944 5.957507 7 7 0 2.739721 12.499705 4.489649 8 7 0 -0.505159 7.357797 6.483469 9 7 0 3.779312 4.284780 11.994630 10 6 0 3.068365 11.722567 5.555557 11 6 0 1.508200 12.107777 4.225956 12 6 0 -0.107257 10.392677 5.135211 13 6 0 -0.066055 9.168018 4.179965 14 6 0 -1.360494 8.308927 4.362930 15 6 0 -1.357670 7.090940 3.428097 16 6 0 -1.491113 7.853081 5.792522 17 6 0 -2.205361 7.240717 8.035378 18 6 0 -0.886387 7.012512 7.763409 19 6 0 2.993010 4.750007 11.280901 20 6 0 0.113071 6.438018 8.683202 21 6 0 -0.104027 6.415771 10.065688 22 6 0 0.834633 5.860882 10.920556 23 6 0 2.016607 5.324461 10.398239 24 6 0 2.249140 5.351207 9.019386 25 6 0 1.301612 5.904904 8.172555 26 6 0 0.048616 9.657474 2.738920 27 6 0 1.174554 9.344558 1.979865 28 6 0 1.292229 9.826367 0.686058 29 6 0 0.322376 10.622770 0.099416 30 6 0 -0.806473 10.941934 0.845703 31 6 0 -0.921983 10.458228 2.137360 32 1 0 4.026175 11.775219 6.052844 33 1 0 0.868643 12.478518 3.437742 34 1 0 0.945604 7.984819 5.312580 35 1 0 -2.220454 8.939503 4.125041 36 1 0 -2.753211 7.027934 8.941052 37 1 0 -1.004617 6.851816 10.484432 38 1 0 0.662293 5.848879 11.990682 39 1 0 3.167249 4.937585 8.618020 40 1 0 1.476116 5.923198 7.103261 41 1 0 1.956081 8.733257 2.410516 42 1 0 0.450905 10.982989 -0.913989 43 1 0 -1.596985 11.561111 0.438683 44 1 0 -0.943552 11.046096 4.882735 45 1 0 -0.223652 10.055657 6.165875 46 1 0 -0.469838 6.482156 3.610079 47 1 0 -2.246580 6.478263 3.596303 48 1 0 -1.352083 7.411006 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457426 3.892352 5.519508 2.831192 0.000000 6 N 5.954393 5.199173 6.141924 3.099752 1.351858 7 N 7.647136 5.328101 5.423244 4.425919 2.190393 8 N 2.553919 5.241693 7.437403 2.783591 4.357240 9 N 9.351044 12.652186 13.176780 9.014746 10.093916 10 C 7.234682 5.852692 6.038323 4.031953 2.081428 11 C 6.608480 4.021403 5.055857 3.740470 1.346164 12 C 4.090938 3.025072 5.796089 2.419829 1.445020 13 C 4.033544 2.886471 4.877464 1.401765 2.486856 14 C 2.846978 2.997428 5.891885 2.439366 3.844582 15 C 3.720814 3.816030 5.637315 2.943094 5.041746 16 C 1.735411 4.208419 7.182824 2.951204 4.266602 17 C 1.718988 6.302289 9.547701 5.001569 5.918654 18 C 2.540568 6.318597 8.806906 4.098762 5.320591 19 C 8.194541 11.539022 12.278790 7.984384 9.099809 20 C 3.987160 7.602870 9.506983 4.770109 6.011928 21 C 4.706510 8.671144 10.841314 6.078098 6.976840 22 C 6.080501 9.897086 11.638583 6.961501 7.877679 23 C 6.763046 10.175550 11.235110 6.767964 7.932898 24 C 6.292302 9.286399 9.952527 5.622322 7.096581 25 C 4.975339 7.971272 9.017707 4.492484 6.088347 26 C 5.258597 2.375871 3.621111 2.354238 2.988155 27 C 6.427489 3.624454 2.346125 2.639980 3.601065 28 C 7.596573 4.077689 1.341832 4.024515 4.605689 29 C 7.833828 3.615441 2.349018 4.937374 5.084694 30 C 6.909901 2.342864 3.606159 4.790532 4.668677 31 C 5.585901 1.356201 4.063618 3.680688 3.659286 32 H 8.025301 6.927667 6.686745 4.764222 3.122740 33 H 6.785060 3.404643 4.804656 4.206863 2.134918 34 H 4.161074 4.787424 5.732195 0.972174 3.181406 35 H 2.842370 2.270592 6.225242 3.355502 4.123209 36 H 2.456182 7.211416 10.626210 6.064421 6.843619 37 H 4.434248 8.667325 11.355521 6.574578 7.217389 38 H 6.781114 10.749783 12.675693 7.977847 8.713835 39 H 7.115222 9.737490 9.805949 5.812658 7.433547 40 H 4.912356 7.368175 8.028616 3.656132 5.614923 41 H 6.573999 4.512183 2.589265 2.239648 3.708513 42 H 8.868338 4.502383 2.591688 5.980164 6.046537 43 H 7.344743 2.553842 4.505050 5.759924 5.404799 44 H 4.135785 2.329998 6.124308 3.358677 2.077349 45 H 3.526222 3.860522 6.737920 2.721040 2.040443 46 H 4.215356 4.656483 5.524666 2.599150 5.152861 47 H 3.474429 4.393261 6.614868 3.929793 5.952885 48 H 4.613721 3.486336 4.917001 3.333113 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436400 6.398733 0.000000 9 N 9.100681 11.175440 7.627124 0.000000 10 C 1.319702 1.359452 5.716845 9.863457 0.000000 11 C 2.204624 1.319010 5.631367 11.256533 2.085748 12 C 2.431240 3.600223 3.344641 9.973136 3.468412 13 C 3.306403 4.366741 2.962405 9.985081 4.271132 14 C 4.622082 5.864336 2.476476 10.042619 5.717525 15 C 5.742162 6.868060 3.183283 10.375385 6.750397 16 C 4.726288 6.417831 1.301853 8.886861 5.984808 17 C 6.033288 8.042574 2.304955 7.760770 7.351781 18 C 5.232276 7.346799 1.379421 6.863855 6.534470 19 C 8.173231 10.307428 6.484836 1.159361 9.022297 20 C 5.595444 7.824910 2.463133 5.389185 6.814865 21 C 6.471198 8.728881 3.725670 4.831383 7.652937 22 C 7.183346 9.437155 4.870681 3.508399 8.254219 23 C 7.121640 9.323007 5.081258 2.595482 8.092808 24 C 6.330798 8.477040 4.247757 3.511519 7.298183 25 C 5.517816 7.689171 2.868506 4.834466 6.619313 26 C 4.024349 4.287817 4.429089 11.333671 4.617027 27 C 4.372389 4.324780 5.201067 11.518751 4.693296 28 C 5.442087 4.869217 6.552436 12.836610 5.519262 29 C 6.135261 5.351690 7.218101 13.914619 6.206407 30 C 5.893325 5.317940 6.687394 13.771190 6.148698 31 C 4.906085 4.807179 5.354912 12.545095 5.404212 32 H 2.098215 2.150214 6.342874 9.564122 1.080494 33 H 3.232649 2.146600 6.114374 12.199576 3.145692 34 H 3.202238 4.927501 1.966939 8.146777 4.305336 35 H 5.104495 6.116479 3.317562 10.935907 6.145196 36 H 6.901378 8.940222 3.346979 7.715121 8.209258 37 H 6.826935 9.047438 4.063641 5.635277 8.037861 38 H 7.997714 10.237904 5.828307 3.487439 9.038818 39 H 6.603442 8.626232 4.888794 3.493175 7.444759 40 H 5.139390 7.188749 2.523423 5.649302 6.209938 41 H 4.155184 4.372987 4.953639 10.722330 4.479334 42 H 7.073270 6.061222 8.293278 14.919005 7.018055 43 H 6.690709 6.008187 7.443076 14.676154 6.926324 44 H 3.255772 3.979195 4.044514 10.890357 4.123807 45 H 2.502197 4.191025 2.731037 9.126945 3.740115 46 H 5.628952 6.876468 3.004059 9.653209 6.615564 47 H 6.645647 7.868864 3.484516 10.566675 7.719459 48 H 6.080900 6.860945 4.186630 11.334622 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335053 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832533 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965917 2.521941 1.506184 2.487805 17 C 7.210444 4.769472 4.811998 3.916855 4.687009 18 C 6.649011 4.352009 4.261481 3.669976 4.361558 19 C 10.301150 8.900611 8.905053 8.915000 9.277656 20 C 7.345719 5.317528 5.269167 4.933198 5.495954 21 C 8.312682 6.334461 6.497541 6.138746 6.788600 22 C 9.181234 7.409085 7.562007 7.335800 7.902923 23 C 9.185257 7.609013 7.601141 7.532384 7.942864 24 C 8.317283 6.786445 6.583932 6.592431 6.877374 25 C 7.354859 5.599149 5.334716 5.232530 5.566717 26 C 3.216464 2.511380 1.526214 2.538027 3.006610 27 C 3.576538 3.563397 2.531939 3.630151 3.686235 28 C 4.216912 4.698322 3.806014 4.781103 4.692899 29 C 4.543100 5.059323 4.349490 5.134537 5.135805 30 C 4.259461 4.380692 3.848675 4.428380 4.669339 31 C 3.604030 3.107279 2.563102 3.124892 3.632417 32 H 3.128629 4.454070 5.201108 6.624741 7.603786 33 H 1.080631 2.860859 3.519086 4.817728 5.829456 34 H 4.300704 2.633962 1.925157 2.514949 3.107309 35 H 4.893976 2.756403 2.167181 1.092588 2.155763 36 H 8.136127 5.727739 5.871007 4.953767 5.687195 37 H 8.550316 6.477431 6.781739 6.302587 7.069207 38 H 10.009012 8.260495 8.517891 8.265960 8.884865 39 H 8.570550 7.253301 6.931605 7.069101 7.214370 40 H 6.821212 5.133861 4.631717 4.609498 4.785478 41 H 3.857953 3.799342 2.721948 3.871904 3.835834 42 H 5.366754 6.103510 5.432286 6.186893 6.105137 43 H 4.927926 5.063784 4.697642 5.102191 5.382964 44 H 2.751292 1.090912 2.188850 2.817114 4.234469 45 H 3.312672 1.090596 2.180958 2.755737 4.191775 46 H 5.994961 4.213036 2.775188 2.167290 1.091779 47 H 6.796047 4.718853 3.511429 2.173522 1.092623 48 H 5.799537 4.243882 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937722 3.764166 2.455449 2.420117 25 C 4.154427 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754611 10.281932 6.760439 27 C 4.885349 7.247014 6.567746 10.532138 7.383051 28 C 6.141402 8.539978 7.921682 11.870669 8.765023 29 C 6.585694 8.989284 8.557561 12.909191 9.551823 30 C 5.872032 8.206542 7.956217 12.714927 9.086099 31 C 4.524479 6.840034 6.597473 11.468012 7.751224 32 H 6.774320 7.957650 7.052849 8.817801 7.121579 33 H 5.701588 7.617238 7.188097 11.214185 8.035756 34 H 2.487024 4.230355 3.210628 7.090608 3.800894 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822160 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874422 4.633319 2.675160 3.403462 40 H 3.774510 4.019698 2.683993 4.596740 2.149219 41 H 4.908749 7.154324 6.300322 9.778816 6.929026 42 H 7.651473 10.057411 9.635884 13.929382 10.624356 43 H 6.513393 8.760463 8.651377 13.601944 9.856088 44 H 3.364949 5.100219 4.956950 9.801723 6.065837 45 H 2.568500 3.917410 3.500295 8.041164 4.420139 46 H 2.772273 4.813599 4.207724 8.592623 5.106692 47 H 2.698931 4.504267 4.415916 9.460084 5.607683 48 H 3.440136 5.718223 5.414469 10.252812 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013331 9.053790 9.017381 7.926569 6.721322 27 C 8.694429 9.601432 9.366923 8.164339 7.084967 28 C 10.077656 10.985418 10.729322 9.507213 8.451366 29 C 10.826229 11.833640 11.705052 10.538864 9.401740 30 C 10.295033 11.402323 11.435765 10.363498 9.137748 31 C 8.936940 10.068060 10.160364 9.137832 7.880400 32 H 7.866713 8.298189 8.033250 7.295626 6.810067 33 H 9.035079 9.989333 10.047232 9.157460 8.112848 34 H 5.114262 5.997734 5.838534 4.730277 3.554186 35 H 6.792627 8.061668 8.388935 7.537092 6.164098 36 H 2.942401 4.260642 5.270330 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051463 8.684888 7.429759 6.452054 42 H 11.904652 12.901150 12.745072 11.559522 10.443941 43 H 11.017381 12.176824 12.294170 11.268720 10.010361 44 H 7.000551 8.154978 8.480592 7.728967 6.503501 45 H 5.335880 6.428304 6.731707 6.032335 4.856124 46 H 6.466307 7.451893 7.321324 6.158936 4.928229 47 H 6.815231 7.969926 8.110015 7.133833 5.818976 48 H 7.846045 8.947726 8.940576 7.825813 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593560 5.534349 6.330473 7.105602 7.152844 33 H 3.019782 3.469970 3.845139 3.858319 3.447574 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036326 4.995205 5.050250 4.094280 36 H 7.295969 8.321791 9.609461 10.027792 9.200210 37 H 8.305057 9.126346 10.494360 11.127873 10.472508 38 H 10.023826 10.615961 12.000489 12.818259 12.341273 39 H 8.158863 8.213242 9.504310 10.629263 10.594884 40 H 5.918619 6.168130 7.513258 8.512986 8.339961 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975960 4.909027 4.966076 4.040701 45 H 3.460738 4.470271 5.690243 6.117327 5.424887 46 H 3.333221 3.681707 4.778967 5.486076 5.257824 47 H 4.013778 4.746859 5.674724 6.000390 5.437285 48 H 2.671091 3.207122 3.963393 4.282217 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445910 0.000000 33 H 2.996482 4.159736 0.000000 34 H 4.437078 4.940146 4.869730 0.000000 35 H 2.818409 7.125875 4.747581 3.513630 0.000000 36 H 7.836488 8.765760 8.550621 5.269030 5.208828 37 H 9.093220 8.317917 9.210033 5.642261 6.802834 38 H 10.992906 9.038536 10.823468 7.017089 8.929193 39 H 9.444484 7.353307 9.433161 5.014705 8.076482 40 H 7.139856 6.469338 7.535069 2.781773 5.624280 41 H 3.366510 5.177391 4.032951 3.162784 4.519467 42 H 3.386875 7.870638 4.620462 6.928485 6.058367 43 H 2.134827 7.948874 3.989400 6.558163 4.566266 44 H 2.807693 5.157418 2.724681 3.622858 2.577269 45 H 4.108365 4.585925 3.808684 2.526588 3.065620 46 H 4.264093 7.361913 6.146348 2.675815 3.060784 47 H 4.441080 8.569702 6.762604 3.924966 2.517528 48 H 3.087273 7.838005 5.632248 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741848 4.295193 4.955271 2.475047 0.000000 41 H 8.230035 8.803049 10.088266 7.376121 5.490780 42 H 11.091919 12.211025 13.890079 11.609677 9.535661 43 H 9.704476 11.110600 13.083678 11.552947 9.254546 44 H 5.990863 6.998194 8.950570 8.256206 6.085196 45 H 4.823627 5.433639 7.239492 6.611043 4.565645 46 H 5.825028 6.905025 8.480405 6.379152 4.037511 47 H 5.396773 7.009160 8.906360 7.543266 5.144445 48 H 6.716265 8.127398 9.939378 8.087545 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962424 4.521263 0.000000 45 H 4.539020 7.172130 6.078912 1.773605 0.000000 46 H 3.520155 6.447670 6.092947 4.761682 4.400297 47 H 4.914615 6.921829 6.018961 4.921168 4.846925 48 H 3.562725 5.185061 4.589838 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987796062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563296510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000001 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 3425 1985. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 1 cycles NFock= 1 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 -0.000000022 0.000000141 0.000000043 2 9 0.000000085 0.000000886 0.000000611 3 9 -0.000000183 0.000000886 0.000000120 4 8 -0.000000079 0.000000173 -0.000000047 5 7 0.000000306 -0.000000099 0.000000539 6 7 0.000000276 -0.000000482 0.000000316 7 7 0.000000563 -0.000000066 0.000000914 8 7 -0.000000106 -0.000000048 -0.000000244 9 7 -0.000000027 -0.000001884 -0.000001099 10 6 0.000000422 -0.000000400 0.000000480 11 6 0.000000457 0.000000209 0.000000685 12 6 0.000000192 0.000000200 0.000000354 13 6 0.000000011 0.000000301 0.000000148 14 6 -0.000000105 0.000000502 0.000000043 15 6 -0.000000292 0.000000599 -0.000000223 16 6 -0.000000012 0.000000161 -0.000000003 17 6 -0.000000042 -0.000000243 -0.000000099 18 6 -0.000000017 -0.000000266 -0.000000320 19 6 -0.000000570 -0.000001422 -0.000001222 20 6 -0.000000083 -0.000000672 -0.000000460 21 6 0.000000003 -0.000000951 -0.000000350 22 6 0.000000186 -0.000001346 -0.000000639 23 6 -0.000000035 -0.000001352 -0.000000678 24 6 -0.000000229 -0.000001017 -0.000000576 25 6 -0.000000167 -0.000000715 -0.000000602 26 6 0.000000025 0.000000623 0.000000244 27 6 -0.000000127 0.000000673 0.000000142 28 6 -0.000000122 0.000000925 0.000000200 29 6 -0.000000006 0.000001120 0.000000471 30 6 0.000000052 0.000001141 0.000000516 31 6 0.000000123 0.000000860 0.000000514 32 1 0.000000450 -0.000000659 0.000000494 33 1 0.000000413 0.000000390 0.000000826 34 1 -0.000000104 -0.000000079 -0.000000116 35 1 -0.000000001 0.000000629 0.000000249 36 1 -0.000000020 -0.000000349 -0.000000113 37 1 0.000000035 -0.000000893 -0.000000290 38 1 0.000000009 -0.000001440 -0.000000664 39 1 -0.000000352 -0.000001018 -0.000000936 40 1 -0.000000276 -0.000000489 -0.000000634 41 1 -0.000000149 0.000000437 -0.000000045 42 1 -0.000000040 0.000001337 0.000000520 43 1 0.000000108 0.000001328 0.000000753 44 1 0.000000355 0.000000286 0.000000618 45 1 0.000000227 -0.000000063 0.000000356 46 1 -0.000000404 0.000000512 -0.000000400 47 1 -0.000000391 0.000000739 -0.000000279 48 1 -0.000000339 0.000000893 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000653 RMS 0.000000127 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= -7.73D-12 DEPred=-3.07D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 9.13D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00202 0.00256 0.00483 0.00678 0.00844 Eigenvalues --- 0.01024 0.01322 0.01534 0.01617 0.01680 Eigenvalues --- 0.01796 0.01871 0.01975 0.02041 0.02106 Eigenvalues --- 0.02151 0.02160 0.02175 0.02205 0.02213 Eigenvalues --- 0.02223 0.02224 0.02238 0.02244 0.02273 Eigenvalues --- 0.02282 0.02303 0.02337 0.02397 0.02497 Eigenvalues --- 0.02591 0.02938 0.03718 0.04630 0.04759 Eigenvalues --- 0.05164 0.05224 0.05439 0.05613 0.05938 Eigenvalues --- 0.06041 0.06247 0.06398 0.06770 0.07495 Eigenvalues --- 0.08548 0.08744 0.09224 0.10420 0.11596 Eigenvalues --- 0.12307 0.14917 0.15491 0.15772 0.15860 Eigenvalues --- 0.15972 0.15987 0.16004 0.16010 0.16015 Eigenvalues --- 0.16022 0.16081 0.16152 0.17116 0.17824 Eigenvalues --- 0.18577 0.19380 0.21311 0.21616 0.22138 Eigenvalues --- 0.22603 0.22934 0.23249 0.23834 0.23996 Eigenvalues --- 0.24322 0.24652 0.24927 0.24992 0.25400 Eigenvalues --- 0.25655 0.25873 0.25964 0.26149 0.28145 Eigenvalues --- 0.29272 0.29864 0.30110 0.30390 0.32405 Eigenvalues --- 0.33125 0.34118 0.34511 0.34575 0.34639 Eigenvalues --- 0.34861 0.35061 0.35231 0.35393 0.35489 Eigenvalues --- 0.35503 0.35555 0.35580 0.35622 0.35719 Eigenvalues --- 0.35960 0.36267 0.36484 0.37251 0.37541 Eigenvalues --- 0.38290 0.39287 0.40629 0.41605 0.42591 Eigenvalues --- 0.43316 0.43536 0.45427 0.45856 0.46530 Eigenvalues --- 0.47019 0.47092 0.47502 0.47777 0.48293 Eigenvalues --- 0.48700 0.49592 0.51174 0.52472 0.53027 Eigenvalues --- 0.53836 0.55107 0.59357 0.60616 0.64509 Eigenvalues --- 0.68285 1.27487 2.19757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-4.28480661D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14846 0.23451 0.49090 0.07191 0.05421 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.942662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925167 6.666752 2 9 0 -2.032091 10.800157 2.837379 3 9 0 2.387641 9.510138 -0.021461 4 8 0 1.075917 8.398691 4.442609 5 7 0 1.120326 11.153819 5.092950 6 7 0 2.125789 10.890940 5.957507 7 7 0 2.739723 12.499703 4.489653 8 7 0 -0.505159 7.357799 6.483469 9 7 0 3.779313 4.284784 11.994629 10 6 0 3.068367 11.722563 5.555559 11 6 0 1.508201 12.107776 4.225958 12 6 0 -0.107256 10.392676 5.135211 13 6 0 -0.066055 9.168017 4.179965 14 6 0 -1.360494 8.308928 4.362930 15 6 0 -1.357672 7.090940 3.428096 16 6 0 -1.491114 7.853081 5.792522 17 6 0 -2.205363 7.240714 8.035377 18 6 0 -0.886388 7.012512 7.763409 19 6 0 2.993011 4.750010 11.280900 20 6 0 0.113071 6.438019 8.683201 21 6 0 -0.104028 6.415771 10.065688 22 6 0 0.834633 5.860883 10.920556 23 6 0 2.016608 5.324464 10.398239 24 6 0 2.249141 5.351211 9.019386 25 6 0 1.301613 5.904907 8.172554 26 6 0 0.048617 9.657474 2.738920 27 6 0 1.174554 9.344558 1.979865 28 6 0 1.292228 9.826367 0.686058 29 6 0 0.322375 10.622769 0.099416 30 6 0 -0.806473 10.941934 0.845703 31 6 0 -0.921983 10.458228 2.137360 32 1 0 4.026177 11.775214 6.052846 33 1 0 0.868645 12.478519 3.437745 34 1 0 0.945603 7.984816 5.312580 35 1 0 -2.220454 8.939504 4.125041 36 1 0 -2.753213 7.027929 8.941051 37 1 0 -1.004618 6.851815 10.484432 38 1 0 0.662292 5.848880 11.990682 39 1 0 3.167251 4.937591 8.618019 40 1 0 1.476117 5.923202 7.103261 41 1 0 1.956081 8.733257 2.410515 42 1 0 0.450904 10.982988 -0.913989 43 1 0 -1.596986 11.561111 0.438683 44 1 0 -0.943550 11.046097 4.882734 45 1 0 -0.223654 10.055656 6.165875 46 1 0 -0.469839 6.482157 3.610077 47 1 0 -2.246580 6.478263 3.596304 48 1 0 -1.352085 7.411006 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657312 4.243055 4.783707 0.000000 5 N 5.457429 3.892353 5.519509 2.831192 0.000000 6 N 5.954396 5.199173 6.141925 3.099750 1.351858 7 N 7.647139 5.328102 5.423247 4.425920 2.190393 8 N 2.553919 5.241691 7.437404 2.783589 4.357238 9 N 9.351043 12.652183 13.176779 9.014743 10.093911 10 C 7.234685 5.852692 6.038325 4.031953 2.081428 11 C 6.608484 4.021404 5.055859 3.740471 1.346163 12 C 4.090942 3.025072 5.796089 2.419829 1.445020 13 C 4.033546 2.886471 4.877464 1.401765 2.486855 14 C 2.846978 2.997427 5.891885 2.439366 3.844581 15 C 3.720812 3.816029 5.637315 2.943094 5.041745 16 C 1.735411 4.208418 7.182825 2.951204 4.266602 17 C 1.718988 6.302289 9.547702 5.001569 5.918655 18 C 2.540568 6.318596 8.806906 4.098761 5.320590 19 C 8.194541 11.539019 12.278788 7.984381 9.099804 20 C 3.987160 7.602868 9.506983 4.770108 6.011924 21 C 4.706511 8.671143 10.841314 6.078097 6.976838 22 C 6.080501 9.897084 11.638584 6.961500 7.877676 23 C 6.763046 10.175548 11.235109 6.767961 7.932893 24 C 6.292302 9.286397 9.952525 5.622319 7.096575 25 C 4.975338 7.971270 9.017706 4.492481 6.088342 26 C 5.258598 2.375871 3.621111 2.354238 2.988155 27 C 6.427490 3.624454 2.346125 2.639981 3.601065 28 C 7.596574 4.077689 1.341832 4.024516 4.605690 29 C 7.833829 3.615441 2.349018 4.937375 5.084695 30 C 6.909902 2.342864 3.606159 4.790533 4.668678 31 C 5.585902 1.356201 4.063618 3.680689 3.659287 32 H 8.025303 6.927667 6.686747 4.764221 3.122740 33 H 6.785064 3.404645 4.804659 4.206864 2.134918 34 H 4.161074 4.787423 5.732196 0.972174 3.181406 35 H 2.842372 2.270591 6.225242 3.355502 4.123209 36 H 2.456182 7.211417 10.626211 6.064421 6.843621 37 H 4.434249 8.667325 11.355522 6.574578 7.217389 38 H 6.781114 10.749781 12.675694 7.977846 8.713833 39 H 7.115222 9.737486 9.805947 5.812654 7.433540 40 H 4.912356 7.368172 8.028614 3.656128 5.614917 41 H 6.574001 4.512183 2.589265 2.239649 3.708512 42 H 8.868339 4.502383 2.591688 5.980165 6.046538 43 H 7.344743 2.553842 4.505050 5.759925 5.404801 44 H 4.135790 2.329997 6.124307 3.358677 2.077349 45 H 3.526225 3.860520 6.737921 2.721041 2.040444 46 H 4.215355 4.656481 5.524665 2.599149 5.152860 47 H 3.474426 4.393260 6.614869 3.929792 5.952884 48 H 4.613719 3.486335 4.917002 3.333114 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436396 6.398730 0.000000 9 N 9.100675 11.175434 7.627123 0.000000 10 C 1.319702 1.359452 5.716842 9.863449 0.000000 11 C 2.204624 1.319010 5.631364 11.256527 2.085748 12 C 2.431240 3.600223 3.344639 9.973133 3.468411 13 C 3.306402 4.366741 2.962403 9.985079 4.271132 14 C 4.622081 5.864336 2.476476 10.042619 5.717524 15 C 5.742161 6.868061 3.183284 10.375385 6.750396 16 C 4.726288 6.417831 1.301853 8.886860 5.984807 17 C 6.033289 8.042575 2.304955 7.760770 7.351782 18 C 5.232274 7.346797 1.379421 6.863854 6.534468 19 C 8.173224 10.307421 6.484836 1.159361 9.022289 20 C 5.595440 7.824907 2.463133 5.389185 6.814861 21 C 6.471195 8.728879 3.725670 4.831383 7.652934 22 C 7.183342 9.437151 4.870681 3.508399 8.254214 23 C 7.121634 9.323001 5.081258 2.595482 8.092801 24 C 6.330790 8.477033 4.247757 3.511519 7.298175 25 C 5.517809 7.689165 2.868506 4.834466 6.619306 26 C 4.024349 4.287818 4.429088 11.333669 4.617027 27 C 4.372389 4.324781 5.201067 11.518750 4.693296 28 C 5.442088 4.869220 6.552436 12.836609 5.519264 29 C 6.135263 5.351694 7.218101 13.914617 6.206409 30 C 5.893327 5.317943 6.687392 13.771188 6.148700 31 C 4.906085 4.807181 5.354911 12.545093 5.404213 32 H 2.098215 2.150215 6.342870 9.564113 1.080494 33 H 3.232649 2.146600 6.114372 12.199571 3.145692 34 H 3.202237 4.927502 1.966938 8.146775 4.305336 35 H 5.104495 6.116480 3.317562 10.935907 6.145196 36 H 6.901380 8.940224 3.346979 7.715121 8.209260 37 H 6.826934 9.047437 4.063641 5.635277 8.037860 38 H 7.997711 10.237901 5.828307 3.487439 9.038814 39 H 6.603433 8.626224 4.888794 3.493175 7.444749 40 H 5.139381 7.188742 2.523423 5.649302 6.209930 41 H 4.155183 4.372988 4.953640 10.722329 4.479334 42 H 7.073272 6.061226 8.293277 14.919004 7.018058 43 H 6.690710 6.008191 7.443075 14.676151 6.926327 44 H 3.255772 3.979194 4.044513 10.890355 4.123806 45 H 2.502198 4.191025 2.731034 9.126943 3.740116 46 H 5.628950 6.876468 3.004060 9.653210 6.615562 47 H 6.645646 7.868865 3.484517 10.566675 7.719458 48 H 6.080900 6.860947 4.186631 11.334623 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335053 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832534 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965917 2.521942 1.506184 2.487805 17 C 7.210446 4.769474 4.811999 3.916855 4.687009 18 C 6.649010 4.352009 4.261480 3.669976 4.361559 19 C 10.301144 8.900608 8.905051 8.914999 9.277657 20 C 7.345716 5.317527 5.269166 4.933198 5.495955 21 C 8.312680 6.334460 6.497540 6.138746 6.788601 22 C 9.181231 7.409084 7.562006 7.335800 7.902923 23 C 9.185252 7.609010 7.601139 7.532383 7.942864 24 C 8.317277 6.786442 6.583930 6.592430 6.877374 25 C 7.354854 5.599146 5.334713 5.232530 5.566718 26 C 3.216466 2.511380 1.526214 2.538027 3.006610 27 C 3.576539 3.563397 2.531940 3.630151 3.686235 28 C 4.216915 4.698322 3.806015 4.781103 4.692899 29 C 4.543103 5.059324 4.349490 5.134536 5.135804 30 C 4.259464 4.380692 3.848675 4.428379 4.669338 31 C 3.604032 3.107279 2.563102 3.124891 3.632417 32 H 3.128629 4.454070 5.201108 6.624740 7.603786 33 H 1.080631 2.860859 3.519087 4.817729 5.829458 34 H 4.300705 2.633963 1.925157 2.514948 3.107308 35 H 4.893977 2.756403 2.167181 1.092588 2.155763 36 H 8.136129 5.727742 5.871008 4.953768 5.687194 37 H 8.550315 6.477432 6.781739 6.302588 7.069208 38 H 10.009010 8.260495 8.517890 8.265960 8.884866 39 H 8.570543 7.253297 6.931602 7.069100 7.214371 40 H 6.821206 5.133857 4.631714 4.609497 4.785479 41 H 3.857954 3.799342 2.721949 3.871905 3.835835 42 H 5.366757 6.103510 5.432287 6.186892 6.105136 43 H 4.927929 5.063784 4.697642 5.102189 5.382963 44 H 2.751291 1.090912 2.188850 2.817114 4.234469 45 H 3.312672 1.090596 2.180958 2.755736 4.191774 46 H 5.994960 4.213035 2.775187 2.167290 1.091779 47 H 6.796048 4.718853 3.511428 2.173522 1.092623 48 H 5.799539 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596087 2.537544 1.474781 4.229830 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937722 3.764166 2.455449 2.420117 25 C 4.154427 3.755273 2.486270 3.722422 1.399143 26 C 3.866664 6.242885 5.754611 10.281930 6.760438 27 C 4.885350 7.247015 6.567747 10.532137 7.383050 28 C 6.141403 8.539979 7.921682 11.870667 8.765023 29 C 6.585694 8.989284 8.557561 12.909189 9.551822 30 C 5.872032 8.206542 7.956217 12.714925 9.086098 31 C 4.524479 6.840034 6.597473 11.468009 7.751223 32 H 6.774319 7.957651 7.052847 8.817792 7.121574 33 H 5.701589 7.617240 7.188097 11.214180 8.035754 34 H 2.487024 4.230354 3.210627 7.090606 3.800892 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822161 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774510 4.019698 2.683993 4.596739 2.149219 41 H 4.908751 7.154326 6.300323 9.778814 6.929026 42 H 7.651473 10.057412 9.635884 13.929380 10.624356 43 H 6.513393 8.760463 8.651376 13.601942 9.856087 44 H 3.364951 5.100223 4.956951 9.801721 6.065837 45 H 2.568499 3.917411 3.500294 8.041162 4.420137 46 H 2.772273 4.813599 4.207725 8.592623 5.106694 47 H 2.698930 4.504265 4.415915 9.460084 5.607682 48 H 3.440136 5.718222 5.414470 10.252813 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013331 9.053789 9.017380 7.926567 6.721320 27 C 8.694429 9.601432 9.366922 8.164338 7.084966 28 C 10.077657 10.985418 10.729321 9.507211 8.451365 29 C 10.826229 11.833640 11.705051 10.538862 9.401739 30 C 10.295032 11.402322 11.435764 10.363496 9.137746 31 C 8.936940 10.068059 10.160362 9.137829 7.880398 32 H 7.866710 8.298184 8.033242 7.295616 6.810059 33 H 9.035078 9.989330 10.047228 9.157455 8.112844 34 H 5.114261 5.997733 5.838532 4.730275 3.554183 35 H 6.792627 8.061668 8.388935 7.537091 6.164098 36 H 2.942402 4.260643 5.270330 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259326 9.051463 8.684888 7.429757 6.452053 42 H 11.904652 12.901150 12.745071 11.559520 10.443940 43 H 11.017380 12.176823 12.294168 11.268718 10.010358 44 H 7.000552 8.154978 8.480590 7.728964 6.503499 45 H 5.335880 6.428303 6.731705 6.032333 4.856122 46 H 6.466308 7.451894 7.321326 6.158937 4.928230 47 H 6.815231 7.969925 8.110015 7.133834 5.818976 48 H 7.846046 8.947727 8.940577 7.825814 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593560 5.534349 6.330474 7.105604 7.152846 33 H 3.019784 3.469973 3.845142 3.858324 3.447578 34 H 3.197826 3.606703 4.991609 5.875737 5.636248 35 H 2.754178 4.036326 4.995205 5.050249 4.094279 36 H 7.295970 8.321792 9.609462 10.027792 9.200211 37 H 8.305058 9.126347 10.494360 11.127873 10.472508 38 H 10.023826 10.615961 12.000490 12.818259 12.341273 39 H 8.158860 8.213239 9.504308 10.629260 10.594882 40 H 5.918616 6.168128 7.513256 8.512984 8.339959 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975959 4.909026 4.966075 4.040700 45 H 3.460737 4.470272 5.690244 6.117327 5.424887 46 H 3.333219 3.681706 4.778966 5.486075 5.257822 47 H 4.013778 4.746860 5.674724 6.000390 5.437284 48 H 2.671092 3.207124 3.963394 4.282217 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445911 0.000000 33 H 2.996485 4.159736 0.000000 34 H 4.437078 4.940146 4.869732 0.000000 35 H 2.818408 7.125875 4.747582 3.513630 0.000000 36 H 7.836489 8.765761 8.550623 5.269030 5.208829 37 H 9.093220 8.317915 9.210033 5.642261 6.802835 38 H 10.992905 9.038531 10.823466 7.017089 8.929193 39 H 9.444481 7.353296 9.433156 5.014702 8.076481 40 H 7.139854 6.469329 7.535065 2.781769 5.624279 41 H 3.366510 5.177391 4.032952 3.162785 4.519467 42 H 3.386875 7.870641 4.620467 6.928486 6.058366 43 H 2.134826 7.948876 3.989404 6.558163 4.566264 44 H 2.807692 5.157418 2.724679 3.622858 2.577269 45 H 4.108365 4.585926 3.808684 2.526589 3.065618 46 H 4.264091 7.361911 6.146348 2.675813 3.060784 47 H 4.441080 8.569701 6.762606 3.924964 2.517529 48 H 3.087272 7.838006 5.632251 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286952 4.955022 4.298851 0.000000 40 H 4.741848 4.295193 4.955271 2.475047 0.000000 41 H 8.230036 8.803050 10.088266 7.376119 5.490778 42 H 11.091919 12.211025 13.890078 11.609675 9.535659 43 H 9.704476 11.110600 13.083677 11.552944 9.254543 44 H 5.990867 6.998196 8.950571 8.256203 6.085193 45 H 4.823630 5.433639 7.239492 6.611040 4.565642 46 H 5.825027 6.905026 8.480406 6.379153 4.037512 47 H 5.396770 7.009160 8.906360 7.543267 5.144445 48 H 6.716264 8.127398 9.939379 8.087546 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962423 4.521262 0.000000 45 H 4.539021 7.172130 6.078911 1.773605 0.000000 46 H 3.520155 6.447668 6.092945 4.761681 4.400297 47 H 4.914616 6.921828 6.018960 4.921168 4.846924 48 H 3.562728 5.185061 4.589836 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988266224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563766713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2855 2448. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.26D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000057 0.000000285 0.000000022 2 9 0.000000096 0.000000885 0.000000581 3 9 -0.000000222 0.000000908 0.000000108 4 8 -0.000000092 0.000000241 -0.000000280 5 7 0.000000171 -0.000000165 0.000000623 6 7 0.000000352 -0.000000270 0.000000364 7 7 0.000000606 -0.000000219 0.000000724 8 7 -0.000000271 -0.000000191 -0.000000117 9 7 -0.000000174 -0.000001865 -0.000001125 10 6 0.000000371 -0.000000267 0.000000511 11 6 0.000000557 0.000000166 0.000000734 12 6 0.000000183 0.000000105 0.000000443 13 6 0.000000017 0.000000369 0.000000079 14 6 -0.000000155 0.000000382 0.000000015 15 6 -0.000000186 0.000000619 -0.000000197 16 6 0.000000143 0.000000138 0.000000037 17 6 0.000000052 -0.000000236 -0.000000121 18 6 0.000000071 -0.000000287 -0.000000414 19 6 -0.000000095 -0.000001645 -0.000000848 20 6 -0.000000040 -0.000000700 -0.000000450 21 6 0.000000007 -0.000000918 -0.000000565 22 6 0.000000022 -0.000001262 -0.000000603 23 6 -0.000000192 -0.000001269 -0.000000824 24 6 -0.000000216 -0.000001025 -0.000000761 25 6 -0.000000384 -0.000000617 -0.000000585 26 6 0.000000014 0.000000550 0.000000295 27 6 -0.000000153 0.000000650 0.000000148 28 6 -0.000000058 0.000000883 0.000000217 29 6 -0.000000008 0.000001146 0.000000478 30 6 0.000000039 0.000001159 0.000000546 31 6 0.000000085 0.000000894 0.000000560 32 1 0.000000452 -0.000000620 0.000000478 33 1 0.000000351 0.000000353 0.000000786 34 1 -0.000000101 -0.000000079 0.000000025 35 1 -0.000000021 0.000000659 0.000000247 36 1 -0.000000021 -0.000000335 -0.000000121 37 1 0.000000038 -0.000000889 -0.000000297 38 1 0.000000045 -0.000001461 -0.000000607 39 1 -0.000000314 -0.000001050 -0.000000904 40 1 -0.000000277 -0.000000490 -0.000000602 41 1 -0.000000131 0.000000409 -0.000000043 42 1 -0.000000042 0.000001343 0.000000513 43 1 0.000000119 0.000001332 0.000000746 44 1 0.000000317 0.000000296 0.000000621 45 1 0.000000329 -0.000000043 0.000000367 46 1 -0.000000452 0.000000519 -0.000000413 47 1 -0.000000445 0.000000701 -0.000000285 48 1 -0.000000329 0.000000911 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000205 RMS 0.000000047 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= 9.32D-11 DEPred=-2.94D-12 R=-3.17D+01 Trust test=-3.17D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00153 0.00248 0.00449 0.00610 0.00897 Eigenvalues --- 0.00965 0.01218 0.01565 0.01688 0.01702 Eigenvalues --- 0.01853 0.01993 0.02066 0.02103 0.02118 Eigenvalues --- 0.02156 0.02164 0.02181 0.02203 0.02211 Eigenvalues --- 0.02217 0.02242 0.02243 0.02255 0.02262 Eigenvalues --- 0.02276 0.02299 0.02444 0.02486 0.02577 Eigenvalues --- 0.02905 0.03131 0.03902 0.04488 0.04676 Eigenvalues --- 0.05162 0.05347 0.05442 0.05598 0.05655 Eigenvalues --- 0.05982 0.06343 0.06638 0.06946 0.07773 Eigenvalues --- 0.08410 0.08745 0.09160 0.11165 0.12431 Eigenvalues --- 0.13340 0.15022 0.15281 0.15587 0.15763 Eigenvalues --- 0.15957 0.15988 0.16002 0.16005 0.16017 Eigenvalues --- 0.16026 0.16068 0.16208 0.16703 0.17398 Eigenvalues --- 0.18149 0.18774 0.21098 0.21553 0.22048 Eigenvalues --- 0.22284 0.22957 0.23115 0.23587 0.23835 Eigenvalues --- 0.24314 0.24623 0.24872 0.24956 0.25215 Eigenvalues --- 0.25557 0.25871 0.26115 0.26341 0.28173 Eigenvalues --- 0.29389 0.29879 0.30392 0.31215 0.32373 Eigenvalues --- 0.34087 0.34407 0.34509 0.34628 0.34676 Eigenvalues --- 0.34756 0.35021 0.35162 0.35404 0.35448 Eigenvalues --- 0.35503 0.35560 0.35582 0.35625 0.35681 Eigenvalues --- 0.35997 0.36113 0.36365 0.36874 0.38223 Eigenvalues --- 0.38814 0.40015 0.40853 0.41887 0.42600 Eigenvalues --- 0.43203 0.43973 0.45455 0.45948 0.46526 Eigenvalues --- 0.46783 0.47094 0.47555 0.47768 0.48177 Eigenvalues --- 0.49055 0.49434 0.51272 0.52445 0.52989 Eigenvalues --- 0.53784 0.55678 0.59174 0.61024 0.63303 Eigenvalues --- 0.68603 1.25961 1.40590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.51496015D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.19061 0.12784 0.18769 0.40410 0.08976 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.744815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988503 7.925170 6.666752 2 9 0 -2.032090 10.800160 2.837379 3 9 0 2.387639 9.510134 -0.021462 4 8 0 1.075916 8.398691 4.442608 5 7 0 1.120325 11.153819 5.092952 6 7 0 2.125789 10.890938 5.957508 7 7 0 2.739722 12.499703 4.489654 8 7 0 -0.505159 7.357796 6.483468 9 7 0 3.779315 4.284788 11.994631 10 6 0 3.068366 11.722563 5.555560 11 6 0 1.508200 12.107777 4.225960 12 6 0 -0.107257 10.392675 5.135212 13 6 0 -0.066056 9.168017 4.179965 14 6 0 -1.360495 8.308927 4.362929 15 6 0 -1.357672 7.090940 3.428095 16 6 0 -1.491114 7.853080 5.792521 17 6 0 -2.205362 7.240715 8.035377 18 6 0 -0.886387 7.012511 7.763407 19 6 0 2.993011 4.750013 11.280901 20 6 0 0.113071 6.438018 8.683200 21 6 0 -0.104028 6.415771 10.065687 22 6 0 0.834633 5.860885 10.920555 23 6 0 2.016608 5.324464 10.398239 24 6 0 2.249141 5.351211 9.019386 25 6 0 1.301613 5.904906 8.172554 26 6 0 0.048616 9.657475 2.738920 27 6 0 1.174552 9.344556 1.979865 28 6 0 1.292227 9.826366 0.686058 29 6 0 0.322376 10.622770 0.099416 30 6 0 -0.806472 10.941936 0.845704 31 6 0 -0.921982 10.458231 2.137361 32 1 0 4.026176 11.775213 6.052847 33 1 0 0.868643 12.478520 3.437748 34 1 0 0.945603 7.984817 5.312579 35 1 0 -2.220455 8.939503 4.125040 36 1 0 -2.753212 7.027931 8.941051 37 1 0 -1.004618 6.851816 10.484430 38 1 0 0.662293 5.848882 11.990681 39 1 0 3.167251 4.937589 8.618020 40 1 0 1.476117 5.923200 7.103261 41 1 0 1.956078 8.733254 2.410515 42 1 0 0.450905 10.982988 -0.913989 43 1 0 -1.596983 11.561115 0.438683 44 1 0 -0.943551 11.046096 4.882737 45 1 0 -0.223652 10.055654 6.165876 46 1 0 -0.469839 6.482155 3.610077 47 1 0 -2.246581 6.478263 3.596301 48 1 0 -1.352084 7.411006 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657311 4.243055 4.783705 0.000000 5 N 5.457425 3.892352 5.519512 2.831192 0.000000 6 N 5.954392 5.199173 6.141926 3.099750 1.351858 7 N 7.647135 5.328101 5.423251 4.425919 2.190393 8 N 2.553919 5.241694 7.437401 2.783590 4.357237 9 N 9.351044 12.652184 13.176778 9.014744 10.093908 10 C 7.234681 5.852691 6.038328 4.031952 2.081428 11 C 6.608480 4.021402 5.055864 3.740470 1.346164 12 C 4.090938 3.025073 5.796091 2.419829 1.445020 13 C 4.033544 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997430 5.891883 2.439366 3.844582 15 C 3.720813 3.816033 5.637313 2.943094 5.041746 16 C 1.735411 4.208420 7.182823 2.951203 4.266601 17 C 1.718989 6.302290 9.547699 5.001568 5.918652 18 C 2.540568 6.318598 8.806903 4.098761 5.320588 19 C 8.194541 11.539021 12.278788 7.984383 9.099803 20 C 3.987160 7.602870 9.506981 4.770108 6.011923 21 C 4.706510 8.671143 10.841312 6.078097 6.976835 22 C 6.080500 9.897085 11.638582 6.961500 7.877673 23 C 6.763046 10.175550 11.235108 6.767963 7.932892 24 C 6.292302 9.286399 9.952525 5.622321 7.096575 25 C 4.975339 7.971273 9.017705 4.492483 6.088342 26 C 5.258596 2.375871 3.621111 2.354237 2.988155 27 C 6.427488 3.624454 2.346125 2.639980 3.601067 28 C 7.596572 4.077689 1.341832 4.024514 4.605692 29 C 7.833828 3.615441 2.349018 4.937374 5.084696 30 C 6.909902 2.342864 3.606159 4.790532 4.668678 31 C 5.585901 1.356201 4.063618 3.680688 3.659287 32 H 8.025299 6.927666 6.686749 4.764221 3.122740 33 H 6.785060 3.404642 4.804664 4.206864 2.134918 34 H 4.161074 4.787425 5.732194 0.972175 3.181405 35 H 2.842370 2.270594 6.225241 3.355502 4.123210 36 H 2.456182 7.211417 10.626208 6.064420 6.843618 37 H 4.434248 8.667325 11.355519 6.574577 7.217385 38 H 6.781113 10.749781 12.675691 7.977846 8.713829 39 H 7.115222 9.737490 9.805947 5.812657 7.433540 40 H 4.912357 7.368176 8.028614 3.656131 5.614918 41 H 6.573997 4.512184 2.589265 2.239647 3.708515 42 H 8.868338 4.502383 2.591687 5.980164 6.046539 43 H 7.344744 2.553842 4.505050 5.759924 5.404800 44 H 4.135785 2.329998 6.124310 3.358677 2.077349 45 H 3.526221 3.860522 6.737921 2.721040 2.040443 46 H 4.215355 4.656486 5.524664 2.599150 5.152861 47 H 3.474429 4.393264 6.614865 3.929793 5.952885 48 H 4.613720 3.486339 4.916998 3.333112 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436396 6.398730 0.000000 9 N 9.100672 11.175431 7.627124 0.000000 10 C 1.319702 1.359452 5.716842 9.863446 0.000000 11 C 2.204624 1.319010 5.631364 11.256525 2.085747 12 C 2.431240 3.600223 3.344638 9.973131 3.468411 13 C 3.306402 4.366741 2.962404 9.985079 4.271132 14 C 4.622081 5.864337 2.476476 10.042619 5.717524 15 C 5.742161 6.868061 3.183283 10.375387 6.750396 16 C 4.726287 6.417830 1.301852 8.886861 5.984806 17 C 6.033285 8.042572 2.304955 7.760770 7.351779 18 C 5.232273 7.346796 1.379421 6.863855 6.534467 19 C 8.173222 10.307419 6.484836 1.159361 9.022287 20 C 5.595438 7.824905 2.463133 5.389185 6.814860 21 C 6.471193 8.728876 3.725669 4.831383 7.652932 22 C 7.183339 9.437148 4.870681 3.508399 8.254212 23 C 7.121633 9.323000 5.081258 2.595482 8.092799 24 C 6.330790 8.477033 4.247757 3.511519 7.298174 25 C 5.517809 7.689165 2.868507 4.834466 6.619306 26 C 4.024349 4.287819 4.429088 11.333669 4.617027 27 C 4.372390 4.324784 5.201066 11.518749 4.693298 28 C 5.442088 4.869222 6.552434 12.836608 5.519265 29 C 6.135262 5.351694 7.218100 13.914617 6.206409 30 C 5.893326 5.317942 6.687393 13.771188 6.148698 31 C 4.906085 4.807180 5.354912 12.545093 5.404212 32 H 2.098215 2.150214 6.342870 9.564110 1.080494 33 H 3.232649 2.146600 6.114372 12.199569 3.145692 34 H 3.202236 4.927501 1.966939 8.146776 4.305335 35 H 5.104495 6.116480 3.317562 10.935907 6.145196 36 H 6.901377 8.940221 3.346979 7.715121 8.209256 37 H 6.826931 9.047433 4.063641 5.635277 8.037856 38 H 7.997708 10.237897 5.828307 3.487439 9.038811 39 H 6.603434 8.626224 4.888795 3.493175 7.444750 40 H 5.139382 7.188744 2.523423 5.649302 6.209931 41 H 4.155185 4.372992 4.953637 10.722328 4.479337 42 H 7.073272 6.061226 8.293277 14.919003 7.018058 43 H 6.690709 6.008189 7.443076 14.676152 6.926325 44 H 3.255772 3.979195 4.044512 10.890352 4.123806 45 H 2.502197 4.191025 2.731034 9.126939 3.740115 46 H 5.628951 6.876469 3.004059 9.653211 6.615563 47 H 6.645646 7.868865 3.484517 10.566678 7.719458 48 H 6.080899 6.860946 4.186630 11.334624 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832535 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965916 2.521941 1.506184 2.487805 17 C 7.210443 4.769471 4.811998 3.916854 4.687009 18 C 6.649008 4.352007 4.261480 3.669976 4.361558 19 C 10.301143 8.900606 8.905052 8.915000 9.277658 20 C 7.345715 5.317525 5.269166 4.933197 5.495955 21 C 8.312677 6.334458 6.497540 6.138745 6.788601 22 C 9.181228 7.409081 7.562006 7.335800 7.902923 23 C 9.185251 7.609009 7.601139 7.532384 7.942865 24 C 8.317278 6.786441 6.583931 6.592431 6.877375 25 C 7.354855 5.599146 5.334715 5.232531 5.566719 26 C 3.216466 2.511381 1.526214 2.538027 3.006611 27 C 3.576542 3.563398 2.531939 3.630150 3.686233 28 C 4.216918 4.698323 3.806014 4.781102 4.692898 29 C 4.543104 5.059325 4.349490 5.134536 5.135804 30 C 4.259463 4.380693 3.848675 4.428380 4.669340 31 C 3.604031 3.107280 2.563102 3.124893 3.632419 32 H 3.128628 4.454070 5.201107 6.624740 7.603786 33 H 1.080631 2.860859 3.519087 4.817730 5.829459 34 H 4.300704 2.633962 1.925158 2.514949 3.107309 35 H 4.893977 2.756404 2.167181 1.092588 2.155763 36 H 8.136126 5.727738 5.871006 4.953767 5.687194 37 H 8.550311 6.477428 6.781738 6.302586 7.069207 38 H 10.009006 8.260491 8.517889 8.265960 8.884866 39 H 8.570544 7.253297 6.931604 7.069102 7.214372 40 H 6.821208 5.133858 4.631716 4.609498 4.785480 41 H 3.857958 3.799343 2.721948 3.871903 3.835831 42 H 5.366759 6.103511 5.432286 6.186892 6.105136 43 H 4.927928 5.063785 4.697642 5.102191 5.382966 44 H 2.751292 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180958 2.755736 4.191775 46 H 5.994962 4.213036 2.775188 2.167291 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092624 48 H 5.799539 4.243882 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203860 4.268398 1.436123 2.793710 24 C 5.537284 4.937722 3.764166 2.455449 2.420117 25 C 4.154427 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754610 10.281930 6.760438 27 C 4.885348 7.247013 6.567745 10.532137 7.383049 28 C 6.141401 8.539977 7.921680 11.870667 8.765021 29 C 6.585694 8.989283 8.557560 12.909189 9.551822 30 C 5.872032 8.206542 7.956217 12.714925 9.086098 31 C 4.524480 6.840034 6.597473 11.468010 7.751223 32 H 6.774318 7.957648 7.052845 8.817790 7.121572 33 H 5.701588 7.617237 7.188095 11.214179 8.035752 34 H 2.487024 4.230354 3.210627 7.090607 3.800893 35 H 2.119610 4.263431 4.327903 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609303 2.937697 37 H 4.822159 2.755157 2.728327 4.586173 2.159835 38 H 6.860843 5.079869 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019698 2.683993 4.596740 2.149219 41 H 4.908748 7.154322 6.300319 9.778814 6.929023 42 H 7.651473 10.057411 9.635883 13.929380 10.624355 43 H 6.513394 8.760464 8.651377 13.601943 9.856088 44 H 3.364949 5.100218 4.956948 9.801719 6.065835 45 H 2.568499 3.917408 3.500292 8.041159 4.420135 46 H 2.772273 4.813598 4.207724 8.592625 5.106693 47 H 2.698932 4.504267 4.415916 9.460087 5.607684 48 H 3.440136 5.718222 5.414469 10.252814 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013330 9.053788 9.017380 7.926568 6.721321 27 C 8.694427 9.601430 9.366922 8.164338 7.084966 28 C 10.077655 10.985417 10.729320 9.507211 8.451364 29 C 10.826227 11.833639 11.705051 10.538862 9.401739 30 C 10.295032 11.402322 11.435764 10.363497 9.137748 31 C 8.936939 10.068058 10.160363 9.137831 7.880400 32 H 7.866707 8.298181 8.033241 7.295616 6.810059 33 H 9.035075 9.989327 10.047227 9.157456 8.112845 34 H 5.114261 5.997733 5.838533 4.730276 3.554185 35 H 6.792626 8.061668 8.388935 7.537092 6.164099 36 H 2.942401 4.260642 5.270330 5.276463 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259323 9.051461 8.684887 7.429757 6.452052 42 H 11.904650 12.901148 12.745070 11.559520 10.443940 43 H 11.017380 12.176823 12.294169 11.268720 10.010360 44 H 7.000548 8.154974 8.480588 7.728963 6.503498 45 H 5.335876 6.428299 6.731702 6.032331 4.856120 46 H 6.466307 7.451894 7.321326 6.158938 4.928231 47 H 6.815232 7.969927 8.110018 7.133836 5.818978 48 H 7.846045 8.947726 8.940577 7.825814 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593560 5.534351 6.330475 7.105603 7.152844 33 H 3.019785 3.469976 3.845146 3.858325 3.447578 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754178 4.036325 4.995204 5.050250 4.094281 36 H 7.295969 8.321790 9.609460 10.027791 9.200210 37 H 8.305056 9.126345 10.494358 11.127871 10.472506 38 H 10.023825 10.615959 12.000488 12.818257 12.341272 39 H 8.158862 8.213240 9.504308 10.629262 10.594884 40 H 5.918618 6.168128 7.513256 8.512985 8.339961 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975961 4.909029 4.966078 4.040702 45 H 3.460738 4.470272 5.690244 6.117328 5.424888 46 H 3.333221 3.681705 4.778965 5.486076 5.257825 47 H 4.013778 4.746857 5.674722 6.000390 5.437286 48 H 2.671092 3.207120 3.963391 4.282217 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445909 0.000000 33 H 2.996484 4.159735 0.000000 34 H 4.437078 4.940145 4.869731 0.000000 35 H 2.818410 7.125875 4.747582 3.513631 0.000000 36 H 7.836489 8.765758 8.550619 5.269030 5.208828 37 H 9.093219 8.317912 9.210029 5.642260 6.802833 38 H 10.992904 9.038528 10.823463 7.017089 8.929192 39 H 9.444483 7.353296 9.433157 5.014704 8.076482 40 H 7.139856 6.469330 7.535067 2.781771 5.624280 41 H 3.366510 5.177394 4.032957 3.162783 4.519465 42 H 3.386875 7.870641 4.620469 6.928485 6.058367 43 H 2.134827 7.948874 3.989403 6.558164 4.566267 44 H 2.807693 5.157418 2.724680 3.622858 2.577270 45 H 4.108366 4.585924 3.808684 2.526587 3.065620 46 H 4.264094 7.361912 6.146350 2.675814 3.060784 47 H 4.441082 8.569701 6.762606 3.924966 2.517528 48 H 3.087275 7.838005 5.632251 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475047 0.000000 41 H 8.230033 8.803047 10.088264 7.376119 5.490777 42 H 11.091918 12.211023 13.890077 11.609676 9.535660 43 H 9.704477 11.110599 13.083676 11.552946 9.254546 44 H 5.990862 6.998191 8.950566 8.256203 6.085194 45 H 4.823626 5.433635 7.239488 6.611038 4.565642 46 H 5.825027 6.905025 8.480406 6.379154 4.037513 47 H 5.396773 7.009161 8.906362 7.543270 5.144448 48 H 6.716265 8.127397 9.939378 8.087547 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962426 4.521264 0.000000 45 H 4.539021 7.172131 6.078913 1.773605 0.000000 46 H 3.520152 6.447669 6.092948 4.761682 4.400297 47 H 4.914613 6.921828 6.018962 4.921168 4.846925 48 H 3.562722 5.185060 4.589839 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989210352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564710824 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2812 392. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3519 3441. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 1 cycles NFock= 1 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 0.000000077 -0.000000157 0.000000078 2 9 0.000000166 0.000000816 0.000000699 3 9 -0.000000099 0.000001036 0.000000132 4 8 -0.000000013 0.000000059 -0.000000009 5 7 0.000000400 0.000000040 0.000000364 6 7 0.000000141 -0.000000080 0.000000520 7 7 0.000000428 0.000000006 0.000000662 8 7 0.000000178 -0.000000017 -0.000000145 9 7 -0.000000252 -0.000002157 -0.000001115 10 6 0.000000687 -0.000000568 0.000000606 11 6 0.000000234 -0.000000202 0.000000630 12 6 0.000000250 0.000000268 0.000000387 13 6 0.000000101 0.000000271 0.000000246 14 6 -0.000000056 0.000000526 -0.000000008 15 6 -0.000000362 0.000000627 -0.000000231 16 6 -0.000000315 0.000000339 -0.000000196 17 6 0.000000042 -0.000000220 -0.000000155 18 6 -0.000000347 -0.000000312 0.000000088 19 6 -0.000000051 -0.000001367 -0.000000961 20 6 -0.000000158 -0.000000575 -0.000000425 21 6 -0.000000034 -0.000000910 -0.000000413 22 6 -0.000000170 -0.000001248 -0.000000550 23 6 -0.000000164 -0.000001315 -0.000000749 24 6 -0.000000144 -0.000000999 -0.000000918 25 6 -0.000000147 -0.000000658 -0.000000606 26 6 -0.000000047 0.000000646 0.000000209 27 6 -0.000000001 0.000000739 0.000000132 28 6 -0.000000167 0.000000883 0.000000163 29 6 -0.000000087 0.000001130 0.000000487 30 6 0.000000035 0.000001042 0.000000495 31 6 0.000000015 0.000000794 0.000000420 32 1 0.000000526 -0.000000606 0.000000522 33 1 0.000000465 0.000000323 0.000000851 34 1 -0.000000150 -0.000000022 -0.000000160 35 1 0.000000004 0.000000645 0.000000225 36 1 0.000000036 -0.000000332 -0.000000203 37 1 0.000000097 -0.000000931 -0.000000285 38 1 0.000000010 -0.000001480 -0.000000596 39 1 -0.000000272 -0.000001055 -0.000000952 40 1 -0.000000229 -0.000000488 -0.000000663 41 1 -0.000000124 0.000000497 -0.000000041 42 1 -0.000000044 0.000001349 0.000000528 43 1 0.000000103 0.000001289 0.000000767 44 1 0.000000310 0.000000265 0.000000600 45 1 0.000000194 -0.000000055 0.000000356 46 1 -0.000000347 0.000000511 -0.000000386 47 1 -0.000000362 0.000000757 -0.000000258 48 1 -0.000000357 0.000000898 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002157 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000639 RMS 0.000000167 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= -1.49D-10 DEPred=-1.74D-12 R= 8.52D+01 Trust test= 8.52D+01 RLast= 1.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00063 0.00281 0.00544 0.00823 Eigenvalues --- 0.01195 0.01438 0.01597 0.01641 0.01830 Eigenvalues --- 0.01952 0.01978 0.02029 0.02098 0.02122 Eigenvalues --- 0.02152 0.02168 0.02183 0.02198 0.02211 Eigenvalues --- 0.02220 0.02230 0.02244 0.02254 0.02266 Eigenvalues --- 0.02277 0.02352 0.02434 0.02455 0.02586 Eigenvalues --- 0.02991 0.03523 0.03654 0.04542 0.04897 Eigenvalues --- 0.05009 0.05117 0.05462 0.05615 0.05791 Eigenvalues --- 0.06024 0.06066 0.06727 0.07198 0.08053 Eigenvalues --- 0.08291 0.08954 0.10056 0.10839 0.13024 Eigenvalues --- 0.13787 0.15291 0.15334 0.15712 0.15888 Eigenvalues --- 0.15979 0.15999 0.16008 0.16014 0.16016 Eigenvalues --- 0.16044 0.16045 0.16221 0.16979 0.17799 Eigenvalues --- 0.18640 0.20232 0.21107 0.21779 0.22164 Eigenvalues --- 0.22813 0.23061 0.23579 0.23804 0.23909 Eigenvalues --- 0.24570 0.24682 0.24986 0.25067 0.25524 Eigenvalues --- 0.25732 0.26181 0.26255 0.27164 0.28126 Eigenvalues --- 0.29737 0.29991 0.30519 0.31244 0.32770 Eigenvalues --- 0.33796 0.33922 0.34563 0.34598 0.34682 Eigenvalues --- 0.34792 0.34989 0.35291 0.35412 0.35501 Eigenvalues --- 0.35562 0.35572 0.35609 0.35656 0.35766 Eigenvalues --- 0.35998 0.36096 0.36529 0.37683 0.38556 Eigenvalues --- 0.39785 0.41338 0.41452 0.42562 0.42587 Eigenvalues --- 0.44856 0.45303 0.45835 0.46566 0.46809 Eigenvalues --- 0.47264 0.47669 0.47968 0.48195 0.48331 Eigenvalues --- 0.48807 0.50448 0.52064 0.52938 0.53862 Eigenvalues --- 0.55229 0.56190 0.59173 0.62076 0.63443 Eigenvalues --- 0.67176 0.82435 1.28145 Eigenvalue 1 is 5.87D-07 Eigenvector: D15 D16 D18 D19 D6 1 0.31033 0.30639 0.29990 0.29596 0.23167 D14 D5 D17 D7 D65 1 0.21557 0.20744 0.20514 0.19972 -0.17935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.49724357D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.02051 0.14570 0.10283 0.15760 0.57337 Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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-3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-6.677568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925168 6.666752 2 9 0 -2.032091 10.800159 2.837379 3 9 0 2.387639 9.510136 -0.021463 4 8 0 1.075917 8.398693 4.442608 5 7 0 1.120325 11.153820 5.092951 6 7 0 2.125787 10.890941 5.957510 7 7 0 2.739725 12.499702 4.489654 8 7 0 -0.505158 7.357797 6.483469 9 7 0 3.779313 4.284785 11.994631 10 6 0 3.068366 11.722564 5.555562 11 6 0 1.508203 12.107775 4.225958 12 6 0 -0.107257 10.392677 5.135211 13 6 0 -0.066055 9.168018 4.179965 14 6 0 -1.360494 8.308928 4.362930 15 6 0 -1.357672 7.090941 3.428095 16 6 0 -1.491113 7.853080 5.792521 17 6 0 -2.205361 7.240714 8.035376 18 6 0 -0.886387 7.012511 7.763408 19 6 0 2.993010 4.750011 11.280902 20 6 0 0.113072 6.438019 8.683201 21 6 0 -0.104028 6.415771 10.065688 22 6 0 0.834633 5.860884 10.920556 23 6 0 2.016608 5.324463 10.398240 24 6 0 2.249142 5.351211 9.019387 25 6 0 1.301614 5.904906 8.172555 26 6 0 0.048616 9.657475 2.738919 27 6 0 1.174552 9.344557 1.979864 28 6 0 1.292227 9.826366 0.686056 29 6 0 0.322374 10.622769 0.099415 30 6 0 -0.806474 10.941934 0.845703 31 6 0 -0.921983 10.458229 2.137360 32 1 0 4.026175 11.775214 6.052851 33 1 0 0.868648 12.478517 3.437744 34 1 0 0.945605 7.984820 5.312580 35 1 0 -2.220454 8.939504 4.125041 36 1 0 -2.753212 7.027930 8.941050 37 1 0 -1.004618 6.851815 10.484431 38 1 0 0.662292 5.848880 11.990682 39 1 0 3.167252 4.937590 8.618021 40 1 0 1.476118 5.923201 7.103262 41 1 0 1.956079 8.733256 2.410514 42 1 0 0.450903 10.982987 -0.913990 43 1 0 -1.596986 11.561112 0.438683 44 1 0 -0.943551 11.046097 4.882736 45 1 0 -0.223652 10.055655 6.165875 46 1 0 -0.469840 6.482156 3.610076 47 1 0 -2.246582 6.478265 3.596302 48 1 0 -1.352085 7.411008 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457427 3.892353 5.519512 2.831191 0.000000 6 N 5.954392 5.199174 6.141930 3.099751 1.351858 7 N 7.647137 5.328103 5.423250 4.425917 2.190393 8 N 2.553919 5.241693 7.437403 2.783590 4.357238 9 N 9.351043 12.652185 13.176781 9.014746 10.093912 10 C 7.234681 5.852693 6.038330 4.031952 2.081428 11 C 6.608482 4.021405 5.055860 3.740468 1.346163 12 C 4.090940 3.025072 5.796090 2.419829 1.445020 13 C 4.033545 2.886471 4.877463 1.401765 2.486856 14 C 2.846977 2.997429 5.891884 2.439366 3.844581 15 C 3.720812 3.816030 5.637313 2.943095 5.041746 16 C 1.735411 4.208419 7.182823 2.951204 4.266602 17 C 1.718988 6.302289 9.547700 5.001569 5.918654 18 C 2.540568 6.318598 8.806905 4.098762 5.320590 19 C 8.194540 11.539021 12.278790 7.984384 9.099805 20 C 3.987160 7.602870 9.506983 4.770110 6.011925 21 C 4.706510 8.671144 10.841314 6.078098 6.976837 22 C 6.080500 9.897085 11.638584 6.961502 7.877676 23 C 6.763046 10.175550 11.235111 6.767964 7.932894 24 C 6.292302 9.286399 9.952527 5.622322 7.096577 25 C 4.975339 7.971272 9.017707 4.492484 6.088343 26 C 5.258597 2.375871 3.621111 2.354238 2.988156 27 C 6.427488 3.624454 2.346125 2.639980 3.601067 28 C 7.596572 4.077689 1.341832 4.024515 4.605692 29 C 7.833828 3.615441 2.349018 4.937374 5.084697 30 C 6.909901 2.342864 3.606159 4.790532 4.668679 31 C 5.585901 1.356201 4.063618 3.680688 3.659288 32 H 8.025299 6.927668 6.686753 4.764221 3.122740 33 H 6.785063 3.404645 4.804658 4.206861 2.134918 34 H 4.161074 4.787424 5.732195 0.972175 3.181403 35 H 2.842370 2.270593 6.225242 3.355502 4.123209 36 H 2.456182 7.211417 10.626209 6.064421 6.843620 37 H 4.434248 8.667325 11.355521 6.574578 7.217388 38 H 6.781113 10.749782 12.675694 7.977847 8.713832 39 H 7.115222 9.737490 9.805950 5.812657 7.433542 40 H 4.912356 7.368175 8.028615 3.656131 5.614919 41 H 6.573998 4.512184 2.589265 2.239648 3.708515 42 H 8.868338 4.502383 2.591687 5.980164 6.046540 43 H 7.344743 2.553842 4.505050 5.759924 5.404802 44 H 4.135787 2.329998 6.124309 3.358677 2.077349 45 H 3.526223 3.860521 6.737921 2.721040 2.040443 46 H 4.215354 4.656484 5.524665 2.599152 5.152862 47 H 3.474427 4.393261 6.614866 3.929794 5.952885 48 H 4.613719 3.486336 4.916999 3.333114 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436396 6.398730 0.000000 9 N 9.100675 11.175433 7.627123 0.000000 10 C 1.319702 1.359452 5.716841 9.863448 0.000000 11 C 2.204624 1.319010 5.631364 11.256527 2.085748 12 C 2.431240 3.600223 3.344640 9.973135 3.468411 13 C 3.306403 4.366741 2.962404 9.985081 4.271132 14 C 4.622081 5.864336 2.476476 10.042620 5.717524 15 C 5.742162 6.868061 3.183284 10.375387 6.750397 16 C 4.726286 6.417830 1.301853 8.886861 5.984806 17 C 6.033286 8.042573 2.304955 7.760769 7.351780 18 C 5.232273 7.346796 1.379421 6.863854 6.534466 19 C 8.173225 10.307420 6.484836 1.159361 9.022288 20 C 5.595439 7.824906 2.463133 5.389185 6.814859 21 C 6.471194 8.728877 3.725669 4.831383 7.652932 22 C 7.183341 9.437149 4.870681 3.508399 8.254212 23 C 7.121634 9.323000 5.081258 2.595482 8.092800 24 C 6.330791 8.477032 4.247757 3.511519 7.298174 25 C 5.517810 7.689164 2.868506 4.834466 6.619305 26 C 4.024351 4.287819 4.429089 11.333671 4.617030 27 C 4.372393 4.324783 5.201067 11.518752 4.693300 28 C 5.442092 4.869222 6.552435 12.836611 5.519268 29 C 6.135266 5.351697 7.218101 13.914620 6.206413 30 C 5.893329 5.317946 6.687393 13.771191 6.148702 31 C 4.906087 4.807182 5.354912 12.545095 5.404215 32 H 2.098215 2.150215 6.342869 9.564111 1.080494 33 H 3.232648 2.146600 6.114372 12.199571 3.145692 34 H 3.202234 4.927498 1.966939 8.146777 4.305332 35 H 5.104494 6.116480 3.317562 10.935907 6.145196 36 H 6.901377 8.940222 3.346979 7.715121 8.209257 37 H 6.826931 9.047435 4.063641 5.635277 8.037857 38 H 7.997710 10.237899 5.828307 3.487439 9.038812 39 H 6.603436 8.626224 4.888794 3.493175 7.444750 40 H 5.139383 7.188742 2.523423 5.649302 6.209930 41 H 4.155188 4.372990 4.953638 10.722331 4.479338 42 H 7.073275 6.061229 8.293277 14.919006 7.018062 43 H 6.690712 6.008193 7.443076 14.676154 6.926329 44 H 3.255771 3.979196 4.044513 10.890355 4.123807 45 H 2.502195 4.191024 2.731034 9.126942 3.740114 46 H 5.628953 6.876469 3.004061 9.653212 6.615564 47 H 6.645647 7.868865 3.484518 10.566679 7.719459 48 H 6.080900 6.860946 4.186631 11.334625 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335053 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832534 3.921638 2.558873 1.535388 0.000000 16 C 5.436216 2.965917 2.521941 1.506184 2.487805 17 C 7.210445 4.769473 4.811999 3.916854 4.687009 18 C 6.649010 4.352009 4.261481 3.669976 4.361559 19 C 10.301144 8.900609 8.905053 8.915000 9.277659 20 C 7.345716 5.317527 5.269167 4.933198 5.495956 21 C 8.312679 6.334460 6.497541 6.138746 6.788601 22 C 9.181230 7.409084 7.562007 7.335800 7.902924 23 C 9.185252 7.609011 7.601141 7.532384 7.942866 24 C 8.317278 6.786443 6.583932 6.592431 6.877376 25 C 7.354854 5.599148 5.334716 5.232531 5.566720 26 C 3.216466 2.511381 1.526214 2.538026 3.006610 27 C 3.576540 3.563398 2.531939 3.630150 3.686234 28 C 4.216916 4.698323 3.806014 4.781102 4.692898 29 C 4.543104 5.059324 4.349490 5.134536 5.135803 30 C 4.259465 4.380693 3.848675 4.428380 4.669338 31 C 3.604033 3.107280 2.563102 3.124892 3.632417 32 H 3.128629 4.454069 5.201108 6.624740 7.603787 33 H 1.080631 2.860859 3.519086 4.817729 5.829457 34 H 4.300700 2.633961 1.925157 2.514950 3.107312 35 H 4.893977 2.756403 2.167180 1.092588 2.155763 36 H 8.136128 5.727741 5.871007 4.953767 5.687194 37 H 8.550314 6.477431 6.781739 6.302587 7.069208 38 H 10.009009 8.260494 8.517891 8.265960 8.884867 39 H 8.570544 7.253299 6.931604 7.069102 7.214373 40 H 6.821207 5.133859 4.631717 4.609498 4.785481 41 H 3.857954 3.799343 2.721948 3.871904 3.835833 42 H 5.366759 6.103511 5.432286 6.186892 6.105135 43 H 4.927931 5.063785 4.697642 5.102190 5.382963 44 H 2.751293 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180958 2.755736 4.191775 46 H 5.994961 4.213037 2.775189 2.167291 1.091779 47 H 6.796048 4.718853 3.511429 2.173522 1.092624 48 H 5.799537 4.243881 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775677 2.454074 2.420639 23 C 6.317488 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937722 3.764166 2.455449 2.420117 25 C 4.154427 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754611 10.281932 6.760439 27 C 4.885348 7.247014 6.567746 10.532139 7.383051 28 C 6.141402 8.539978 7.921682 11.870669 8.765023 29 C 6.585694 8.989284 8.557561 12.909191 9.551823 30 C 5.872032 8.206542 7.956217 12.714927 9.086099 31 C 4.524479 6.840034 6.597473 11.468011 7.751224 32 H 6.774317 7.957647 7.052844 8.817790 7.121571 33 H 5.701588 7.617240 7.188097 11.214181 8.035754 34 H 2.487025 4.230355 3.210629 7.090608 3.800894 35 H 2.119609 4.263430 4.327903 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609303 2.937697 37 H 4.822160 2.755158 2.728327 4.586172 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019697 2.683993 4.596740 2.149219 41 H 4.908749 7.154324 6.300322 9.778816 6.929026 42 H 7.651473 10.057411 9.635884 13.929382 10.624356 43 H 6.513393 8.760463 8.651377 13.601944 9.856088 44 H 3.364950 5.100221 4.956950 9.801721 6.065836 45 H 2.568499 3.917410 3.500294 8.041161 4.420137 46 H 2.772273 4.813598 4.207726 8.592626 5.106695 47 H 2.698931 4.504266 4.415917 9.460088 5.607685 48 H 3.440136 5.718222 5.414470 10.252815 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408693 1.386187 0.000000 26 C 8.013331 9.053790 9.017381 7.926569 6.721322 27 C 8.694429 9.601432 9.366924 8.164340 7.084967 28 C 10.077657 10.985419 10.729322 9.507213 8.451366 29 C 10.826229 11.833641 11.705052 10.538864 9.401740 30 C 10.295033 11.402323 11.435765 10.363498 9.137748 31 C 8.936940 10.068059 10.160364 9.137832 7.880400 32 H 7.866706 8.298181 8.033240 7.295615 6.810058 33 H 9.035077 9.989330 10.047228 9.157456 8.112845 34 H 5.114262 5.997734 5.838534 4.730277 3.554186 35 H 6.792626 8.061667 8.388935 7.537092 6.164098 36 H 2.942401 4.260642 5.270330 5.276463 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259326 9.051463 8.684889 7.429759 6.452054 42 H 11.904652 12.901150 12.745072 11.559522 10.443941 43 H 11.017381 12.176824 12.294170 11.268720 10.010361 44 H 7.000550 8.154977 8.480590 7.728965 6.503500 45 H 5.335879 6.428302 6.731705 6.032333 4.856122 46 H 6.466309 7.451896 7.321328 6.158940 4.928233 47 H 6.815233 7.969927 8.110019 7.133837 5.818979 48 H 7.846046 8.947727 8.940578 7.825815 6.543762 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593563 5.534354 6.330479 7.105609 7.152849 33 H 3.019783 3.469971 3.845141 3.858323 3.447579 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036325 4.995204 5.050249 4.094280 36 H 7.295970 8.321791 9.609461 10.027791 9.200210 37 H 8.305057 9.126347 10.494360 11.127872 10.472507 38 H 10.023826 10.615962 12.000490 12.818259 12.341273 39 H 8.158863 8.213242 9.504310 10.629263 10.594885 40 H 5.918618 6.168130 7.513257 8.512986 8.339961 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975961 4.909029 4.966078 4.040702 45 H 3.460738 4.470271 5.690244 6.117327 5.424887 46 H 3.333221 3.681706 4.778966 5.486075 5.257823 47 H 4.013778 4.746858 5.674722 6.000388 5.437283 48 H 2.671091 3.207121 3.963392 4.282215 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445913 0.000000 33 H 2.996485 4.159736 0.000000 34 H 4.437078 4.940142 4.869728 0.000000 35 H 2.818409 7.125874 4.747583 3.513631 0.000000 36 H 7.836489 8.765757 8.550623 5.269030 5.208828 37 H 9.093220 8.317911 9.210032 5.642261 6.802833 38 H 10.992906 9.038527 10.823466 7.017090 8.929192 39 H 9.444484 7.353296 9.433156 5.014705 8.076482 40 H 7.139856 6.469329 7.535065 2.781772 5.624280 41 H 3.366510 5.177396 4.032951 3.162784 4.519466 42 H 3.386875 7.870646 4.620466 6.928485 6.058367 43 H 2.134827 7.948879 3.989405 6.558164 4.566266 44 H 2.807693 5.157418 2.724682 3.622857 2.577269 45 H 4.108365 4.585923 3.808684 2.526586 3.065618 46 H 4.264093 7.361914 6.146348 2.675818 3.060784 47 H 4.441080 8.569702 6.762605 3.924968 2.517528 48 H 3.087272 7.838006 5.632249 3.766528 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475047 0.000000 41 H 8.230034 8.803050 10.088267 7.376122 5.490779 42 H 11.091918 12.211025 13.890079 11.609678 9.535661 43 H 9.704476 11.110600 13.083677 11.552947 9.254546 44 H 5.990864 6.998194 8.950569 8.256204 6.085194 45 H 4.823629 5.433638 7.239491 6.611040 4.565642 46 H 5.825027 6.905026 8.480407 6.379156 4.037515 47 H 5.396771 7.009161 8.906362 7.543271 5.144449 48 H 6.716264 8.127398 9.939379 8.087548 5.699664 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962425 4.521264 0.000000 45 H 4.539021 7.172131 6.078913 1.773605 0.000000 46 H 3.520154 6.447668 6.092946 4.761683 4.400298 47 H 4.914615 6.921826 6.018959 4.921168 4.846924 48 H 3.562724 5.185059 4.589836 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987843194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563343707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.20D-14 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3669 3571. Iteration 1 A^-1*A deviation from unit magnitude is 1.20D-14 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 370. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 1 cycles NFock= 1 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 -0.000000140 0.000000276 -0.000000008 2 9 0.000000156 0.000000834 0.000000558 3 9 -0.000000109 0.000000849 0.000000033 4 8 0.000000002 0.000000083 -0.000000030 5 7 0.000000187 -0.000000128 0.000000562 6 7 0.000000784 -0.000000576 0.000000269 7 7 0.000000424 -0.000000138 0.000000975 8 7 -0.000000413 -0.000000112 -0.000000187 9 7 -0.000000156 -0.000001703 -0.000001174 10 6 0.000000411 -0.000000305 0.000000299 11 6 0.000000385 0.000000396 0.000000804 12 6 0.000000091 -0.000000049 0.000000484 13 6 -0.000000109 0.000000439 0.000000191 14 6 -0.000000076 0.000000508 0.000000061 15 6 -0.000000309 0.000000697 -0.000000181 16 6 0.000000216 0.000000037 0.000000183 17 6 -0.000000048 -0.000000149 0.000000000 18 6 0.000000237 -0.000000332 -0.000000630 19 6 -0.000000026 -0.000001820 -0.000000777 20 6 -0.000000087 -0.000000723 -0.000000462 21 6 -0.000000054 -0.000000902 -0.000000428 22 6 -0.000000106 -0.000001198 -0.000000545 23 6 -0.000000203 -0.000001259 -0.000000849 24 6 -0.000000256 -0.000000986 -0.000000933 25 6 -0.000000234 -0.000000718 -0.000000660 26 6 0.000000018 0.000000634 0.000000269 27 6 -0.000000077 0.000000571 0.000000091 28 6 -0.000000215 0.000000908 0.000000329 29 6 0.000000039 0.000001188 0.000000379 30 6 0.000000066 0.000001182 0.000000665 31 6 0.000000037 0.000000927 0.000000510 32 1 0.000000446 -0.000000647 0.000000434 33 1 0.000000339 0.000000402 0.000000805 34 1 -0.000000122 -0.000000115 -0.000000211 35 1 -0.000000041 0.000000648 0.000000201 36 1 -0.000000040 -0.000000346 -0.000000048 37 1 0.000000060 -0.000000891 -0.000000259 38 1 0.000000019 -0.000001441 -0.000000546 39 1 -0.000000264 -0.000001063 -0.000000938 40 1 -0.000000254 -0.000000508 -0.000000561 41 1 -0.000000164 0.000000436 -0.000000053 42 1 -0.000000042 0.000001363 0.000000526 43 1 0.000000116 0.000001357 0.000000757 44 1 0.000000343 0.000000309 0.000000579 45 1 0.000000229 -0.000000029 0.000000358 46 1 -0.000000375 0.000000525 -0.000000381 47 1 -0.000000366 0.000000723 -0.000000300 48 1 -0.000000324 0.000000844 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000493 RMS 0.000000126 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= -7.32D-11 DEPred=-6.68D-12 R= 1.10D+01 Trust test= 1.10D+01 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00196 0.00336 0.00542 0.00720 Eigenvalues --- 0.00874 0.01142 0.01504 0.01655 0.01833 Eigenvalues --- 0.01884 0.01949 0.01992 0.02084 0.02106 Eigenvalues --- 0.02148 0.02162 0.02173 0.02188 0.02205 Eigenvalues --- 0.02219 0.02221 0.02239 0.02246 0.02274 Eigenvalues --- 0.02278 0.02308 0.02349 0.02454 0.02505 Eigenvalues --- 0.02753 0.03384 0.03875 0.04308 0.04687 Eigenvalues --- 0.05149 0.05203 0.05563 0.05628 0.05876 Eigenvalues --- 0.05957 0.06250 0.06495 0.06840 0.08018 Eigenvalues --- 0.08380 0.08817 0.09730 0.10751 0.12197 Eigenvalues --- 0.13393 0.14805 0.15319 0.15766 0.15902 Eigenvalues --- 0.15956 0.15997 0.16003 0.16013 0.16023 Eigenvalues --- 0.16041 0.16045 0.16085 0.16844 0.17877 Eigenvalues --- 0.18117 0.19351 0.21143 0.21971 0.22097 Eigenvalues --- 0.22605 0.23238 0.23587 0.23863 0.24071 Eigenvalues --- 0.24399 0.24771 0.24944 0.25082 0.25395 Eigenvalues --- 0.25644 0.26102 0.26422 0.27219 0.27945 Eigenvalues --- 0.28474 0.29771 0.30118 0.31584 0.32305 Eigenvalues --- 0.33050 0.33746 0.34355 0.34587 0.34627 Eigenvalues --- 0.34773 0.34894 0.35079 0.35413 0.35449 Eigenvalues --- 0.35504 0.35557 0.35580 0.35615 0.35767 Eigenvalues --- 0.35970 0.36040 0.36185 0.37234 0.38309 Eigenvalues --- 0.39820 0.40306 0.41678 0.42272 0.42841 Eigenvalues --- 0.43433 0.45466 0.45853 0.46329 0.46633 Eigenvalues --- 0.46984 0.47414 0.47858 0.48132 0.48746 Eigenvalues --- 0.48892 0.50343 0.52163 0.52962 0.53711 Eigenvalues --- 0.54072 0.56276 0.59288 0.62614 0.67363 Eigenvalues --- 0.86223 1.07856 1.28148 Eigenvalue 1 is 8.35D-06 Eigenvector: D34 D15 D33 D52 D35 1 -0.25746 0.22491 -0.21236 -0.20404 -0.20346 D37 D16 D48 D50 D106 1 -0.19550 0.19096 -0.18981 -0.18432 -0.16022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.07997931D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.11291 0.09582 0.55635 0.10373 0.13120 Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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0.00000 0.00000 0.00000 0.00000 3.13977 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82941 0.00000 0.00000 0.00000 0.00000 2.82942 D74 -0.31146 0.00000 0.00000 0.00000 0.00000 -0.31146 D75 -0.32532 0.00000 0.00000 0.00000 0.00000 -0.32532 D76 2.81698 0.00000 0.00000 0.00000 0.00000 2.81699 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.686795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925173 6.666754 2 9 0 -2.032092 10.800156 2.837375 3 9 0 2.387642 9.510133 -0.021459 4 8 0 1.075917 8.398694 4.442610 5 7 0 1.120324 11.153822 5.092951 6 7 0 2.125788 10.890942 5.957506 7 7 0 2.739720 12.499708 4.489653 8 7 0 -0.505158 7.357800 6.483470 9 7 0 3.779313 4.284776 11.994626 10 6 0 3.068365 11.722568 5.555559 11 6 0 1.508199 12.107780 4.225960 12 6 0 -0.107257 10.392678 5.135212 13 6 0 -0.066055 9.168019 4.179966 14 6 0 -1.360494 8.308929 4.362931 15 6 0 -1.357671 7.090941 3.428098 16 6 0 -1.491113 7.853083 5.792522 17 6 0 -2.205361 7.240718 8.035378 18 6 0 -0.886387 7.012514 7.763409 19 6 0 2.993010 4.750004 11.280898 20 6 0 0.113071 6.438020 8.683201 21 6 0 -0.104028 6.415769 10.065688 22 6 0 0.834633 5.860879 10.920555 23 6 0 2.016607 5.324460 10.398237 24 6 0 2.249141 5.351210 9.019384 25 6 0 1.301613 5.904908 8.172554 26 6 0 0.048617 9.657475 2.738920 27 6 0 1.174555 9.344557 1.979866 28 6 0 1.292229 9.826364 0.686058 29 6 0 0.322376 10.622764 0.099414 30 6 0 -0.806473 10.941929 0.845700 31 6 0 -0.921983 10.458227 2.137358 32 1 0 4.026175 11.775219 6.052846 33 1 0 0.868641 12.478523 3.437748 34 1 0 0.945604 7.984820 5.312582 35 1 0 -2.220454 8.939505 4.125041 36 1 0 -2.753212 7.027934 8.941052 37 1 0 -1.004618 6.851812 10.484432 38 1 0 0.662292 5.848873 11.990680 39 1 0 3.167251 4.937590 8.618018 40 1 0 1.476117 5.923205 7.103260 41 1 0 1.956081 8.733258 2.410518 42 1 0 0.450906 10.982980 -0.913992 43 1 0 -1.596986 11.561105 0.438678 44 1 0 -0.943551 11.046098 4.882736 45 1 0 -0.223653 10.055658 6.165876 46 1 0 -0.469839 6.482156 3.610080 47 1 0 -2.246581 6.478265 3.596305 48 1 0 -1.352084 7.411007 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657311 4.243056 4.783705 0.000000 5 N 5.457425 3.892356 5.519511 2.831192 0.000000 6 N 5.954392 5.199176 6.141924 3.099749 1.351858 7 N 7.647135 5.328105 5.423251 4.425920 2.190393 8 N 2.553919 5.241693 7.437401 2.783589 4.357238 9 N 9.351044 12.652187 13.176775 9.014744 10.093916 10 C 7.234681 5.852695 6.038326 4.031952 2.081428 11 C 6.608479 4.021406 5.055864 3.740471 1.346163 12 C 4.090938 3.025076 5.796090 2.419829 1.445020 13 C 4.033544 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997428 5.891883 2.439366 3.844581 15 C 3.720813 3.816028 5.637314 2.943095 5.041746 16 C 1.735411 4.208419 7.182822 2.951203 4.266601 17 C 1.718988 6.302290 9.547699 5.001568 5.918653 18 C 2.540568 6.318598 8.806903 4.098761 5.320590 19 C 8.194541 11.539023 12.278785 7.984382 9.099809 20 C 3.987160 7.602871 9.506980 4.770108 6.011926 21 C 4.706511 8.671147 10.841312 6.078097 6.976841 22 C 6.080501 9.897089 11.638581 6.961500 7.877680 23 C 6.763046 10.175552 11.235106 6.767962 7.932897 24 C 6.292302 9.286399 9.952521 5.622319 7.096578 25 C 4.975338 7.971272 9.017702 4.492481 6.088343 26 C 5.258597 2.375871 3.621111 2.354238 2.988155 27 C 6.427488 3.624455 2.346125 2.639980 3.601066 28 C 7.596572 4.077689 1.341832 4.024514 4.605692 29 C 7.833828 3.615441 2.349018 4.937374 5.084697 30 C 6.909902 2.342864 3.606158 4.790532 4.668681 31 C 5.585901 1.356201 4.063618 3.680688 3.659289 32 H 8.025300 6.927670 6.686747 4.764221 3.122740 33 H 6.785059 3.404647 4.804667 4.206866 2.134918 34 H 4.161073 4.787425 5.732194 0.972175 3.181405 35 H 2.842371 2.270591 6.225242 3.355502 4.123209 36 H 2.456182 7.211418 10.626208 6.064420 6.843619 37 H 4.434249 8.667330 11.355521 6.574578 7.217392 38 H 6.781114 10.749786 12.675691 7.977846 8.713837 39 H 7.115221 9.737488 9.805942 5.812654 7.433542 40 H 4.912355 7.368172 8.028609 3.656127 5.614917 41 H 6.573998 4.512184 2.589265 2.239647 3.708513 42 H 8.868338 4.502383 2.591687 5.980164 6.046541 43 H 7.344743 2.553842 4.505050 5.759924 5.404804 44 H 4.135785 2.330002 6.124310 3.358677 2.077349 45 H 3.526222 3.860525 6.737921 2.721040 2.040443 46 H 4.215355 4.656482 5.524664 2.599151 5.152862 47 H 3.474428 4.393259 6.614867 3.929793 5.952885 48 H 4.613719 3.486334 4.917000 3.333114 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436397 6.398731 0.000000 9 N 9.100680 11.175441 7.627123 0.000000 10 C 1.319702 1.359452 5.716843 9.863456 0.000000 11 C 2.204624 1.319010 5.631365 11.256533 2.085747 12 C 2.431240 3.600222 3.344639 9.973137 3.468411 13 C 3.306401 4.366741 2.962404 9.985080 4.271131 14 C 4.622080 5.864336 2.476476 10.042619 5.717524 15 C 5.742161 6.868062 3.183283 10.375383 6.750397 16 C 4.726286 6.417830 1.301853 8.886861 5.984806 17 C 6.033287 8.042573 2.304955 7.760770 7.351780 18 C 5.232274 7.346798 1.379421 6.863855 6.534468 19 C 8.173230 10.307428 6.484836 1.159361 9.022296 20 C 5.595441 7.824909 2.463133 5.389185 6.814863 21 C 6.471199 8.728882 3.725670 4.831383 7.652938 22 C 7.183347 9.437156 4.870681 3.508400 8.254220 23 C 7.121639 9.323007 5.081258 2.595482 8.092807 24 C 6.330793 8.477037 4.247756 3.511519 7.298179 25 C 5.517811 7.689167 2.868505 4.834466 6.619308 26 C 4.024348 4.287819 4.429088 11.333670 4.617027 27 C 4.372387 4.324783 5.201065 11.518748 4.693296 28 C 5.442087 4.869223 6.552434 12.836607 5.519265 29 C 6.135263 5.351698 7.218100 13.914616 6.206411 30 C 5.893328 5.317946 6.687393 13.771189 6.148702 31 C 4.906086 4.807183 5.354911 12.545094 5.404214 32 H 2.098215 2.150215 6.342871 9.564121 1.080494 33 H 3.232648 2.146600 6.114373 12.199576 3.145692 34 H 3.202235 4.927502 1.966938 8.146775 4.305335 35 H 5.104494 6.116479 3.317562 10.935907 6.145195 36 H 6.901378 8.940222 3.346978 7.715122 8.209257 37 H 6.826937 9.047440 4.063641 5.635277 8.037863 38 H 7.997717 10.237906 5.828308 3.487439 9.038820 39 H 6.603436 8.626228 4.888793 3.493175 7.444754 40 H 5.139381 7.188743 2.523421 5.649302 6.209931 41 H 4.155181 4.372990 4.953637 10.722326 4.479334 42 H 7.073273 6.061230 8.293276 14.919002 7.018060 43 H 6.690712 6.008194 7.443075 14.676153 6.926330 44 H 3.255772 3.979194 4.044512 10.890358 4.123806 45 H 2.502197 4.191024 2.731035 9.126945 3.740114 46 H 5.628951 6.876471 3.004059 9.653206 6.615564 47 H 6.645646 7.868866 3.484516 10.566673 7.719459 48 H 6.080899 6.860947 4.186630 11.334620 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335054 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832536 3.921638 2.558874 1.535388 0.000000 16 C 5.436215 2.965916 2.521941 1.506184 2.487804 17 C 7.210443 4.769472 4.811998 3.916854 4.687008 18 C 6.649010 4.352008 4.261480 3.669976 4.361558 19 C 10.301150 8.900611 8.905053 8.914999 9.277654 20 C 7.345718 5.317528 5.269166 4.933197 5.495953 21 C 8.312683 6.334462 6.497541 6.138746 6.788599 22 C 9.181235 7.409086 7.562007 7.335800 7.902921 23 C 9.185256 7.609013 7.601140 7.532383 7.942862 24 C 8.317281 6.786443 6.583930 6.592430 6.877372 25 C 7.354856 5.599146 5.334713 5.232529 5.566716 26 C 3.216468 2.511381 1.526214 2.538026 3.006611 27 C 3.576543 3.563398 2.531939 3.630150 3.686235 28 C 4.216919 4.698323 3.806014 4.781102 4.692898 29 C 4.543107 5.059326 4.349490 5.134535 5.135802 30 C 4.259468 4.380695 3.848676 4.428379 4.669337 31 C 3.604034 3.107282 2.563102 3.124891 3.632416 32 H 3.128629 4.454069 5.201107 6.624740 7.603786 33 H 1.080631 2.860858 3.519088 4.817730 5.829460 34 H 4.300705 2.633962 1.925158 2.514950 3.107310 35 H 4.893976 2.756403 2.167181 1.092588 2.155763 36 H 8.136126 5.727739 5.871006 4.953767 5.687193 37 H 8.550317 6.477434 6.781741 6.302588 7.069206 38 H 10.009014 8.260498 8.517892 8.265960 8.884864 39 H 8.570546 7.253298 6.931602 7.069099 7.214368 40 H 6.821206 5.133856 4.631713 4.609495 4.785476 41 H 3.857957 3.799341 2.721948 3.871904 3.835835 42 H 5.366763 6.103512 5.432286 6.186891 6.105134 43 H 4.927934 5.063787 4.697643 5.102189 5.382961 44 H 2.751291 1.090912 2.188850 2.817114 4.234470 45 H 3.312671 1.090596 2.180958 2.755736 4.191775 46 H 5.994963 4.213036 2.775189 2.167291 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092624 48 H 5.799540 4.243882 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036165 2.503732 3.720638 1.399605 22 C 5.972829 4.412455 3.775677 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754610 10.281930 6.760438 27 C 4.885348 7.247013 6.567745 10.532135 7.383048 28 C 6.141401 8.539977 7.921680 11.870665 8.765021 29 C 6.585693 8.989283 8.557560 12.909189 9.551821 30 C 5.872031 8.206542 7.956217 12.714926 9.086099 31 C 4.524479 6.840034 6.597473 11.468011 7.751223 32 H 6.774318 7.957649 7.052847 8.817800 7.121576 33 H 5.701587 7.617237 7.188096 11.214185 8.035754 34 H 2.487024 4.230354 3.210627 7.090606 3.800892 35 H 2.119609 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207286 6.609304 2.937697 37 H 4.822161 2.755158 2.728327 4.586173 2.159834 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675159 3.403462 40 H 3.774509 4.019697 2.683992 4.596740 2.149219 41 H 4.908748 7.154323 6.300320 9.778812 6.929023 42 H 7.651472 10.057410 9.635883 13.929379 10.624354 43 H 6.513393 8.760464 8.651377 13.601944 9.856088 44 H 3.364949 5.100219 4.956950 9.801724 6.065837 45 H 2.568499 3.917410 3.500294 8.041165 4.420138 46 H 2.772273 4.813598 4.207724 8.592620 5.106691 47 H 2.698931 4.504265 4.415915 9.460082 5.607681 48 H 3.440135 5.718221 5.414469 10.252810 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408694 1.386187 0.000000 26 C 8.013331 9.053790 9.017380 7.926566 6.721319 27 C 8.694428 9.601431 9.366921 8.164335 7.084963 28 C 10.077655 10.985417 10.729319 9.507208 8.451362 29 C 10.826229 11.833640 11.705050 10.538860 9.401736 30 C 10.295034 11.402324 11.435765 10.363495 9.137745 31 C 8.936942 10.068061 10.160364 9.137830 7.880398 32 H 7.866714 8.298190 8.033249 7.295621 6.810062 33 H 9.035080 9.989333 10.047232 9.157458 8.112846 34 H 5.114261 5.997733 5.838532 4.730274 3.554183 35 H 6.792627 8.061668 8.388935 7.537091 6.164097 36 H 2.942402 4.260643 5.270331 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259323 9.051460 8.684885 7.429754 6.452049 42 H 11.904651 12.901149 12.745069 11.559517 10.443937 43 H 11.017383 12.176826 12.294170 11.268718 10.010358 44 H 7.000553 8.154980 8.480592 7.728965 6.503499 45 H 5.335882 6.428306 6.731708 6.032334 4.856122 46 H 6.466305 7.451891 7.321323 6.158934 4.928228 47 H 6.815229 7.969923 8.110013 7.133832 5.818975 48 H 7.846044 8.947724 8.940574 7.825811 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593560 5.534349 6.330474 7.105605 7.152847 33 H 3.019787 3.469978 3.845149 3.858331 3.447584 34 H 3.197826 3.606701 4.991608 5.875736 5.636249 35 H 2.754178 4.036326 4.995205 5.050249 4.094280 36 H 7.295969 8.321790 9.609460 10.027791 9.200210 37 H 8.305059 9.126347 10.494360 11.127874 10.472510 38 H 10.023827 10.615960 12.000489 12.818260 12.341275 39 H 8.158859 8.213236 9.504304 10.629257 10.594880 40 H 5.918614 6.168124 7.513251 8.512980 8.339956 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740186 3.975961 4.909029 4.966080 4.040705 45 H 3.460738 4.470271 5.690244 6.117329 5.424890 46 H 3.333221 3.681706 4.778965 5.486074 5.257822 47 H 4.013779 4.746859 5.674723 6.000388 5.437283 48 H 2.671092 3.207123 3.963392 4.282215 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445912 0.000000 33 H 2.996488 4.159735 0.000000 34 H 4.437078 4.940145 4.869732 0.000000 35 H 2.818409 7.125874 4.747581 3.513631 0.000000 36 H 7.836489 8.765759 8.550619 5.269029 5.208828 37 H 9.093223 8.317919 9.210035 5.642261 6.802835 38 H 10.992908 9.038538 10.823470 7.017089 8.929194 39 H 9.444480 7.353300 9.433158 5.014702 8.076480 40 H 7.139852 6.469330 7.535065 2.781767 5.624277 41 H 3.366510 5.177390 4.032957 3.162783 4.519466 42 H 3.386875 7.870643 4.620475 6.928485 6.058367 43 H 2.134827 7.948879 3.989410 6.558164 4.566265 44 H 2.807696 5.157418 2.724678 3.622858 2.577269 45 H 4.108367 4.585924 3.808683 2.526587 3.065619 46 H 4.264092 7.361913 6.146352 2.675816 3.060785 47 H 4.441079 8.569702 6.762607 3.924966 2.517529 48 H 3.087271 7.838006 5.632252 3.766527 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286952 4.955021 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475048 0.000000 41 H 8.230033 8.803048 10.088264 7.376115 5.490773 42 H 11.091918 12.211026 13.890079 11.609671 9.535655 43 H 9.704476 11.110604 13.083680 11.552943 9.254541 44 H 5.990863 6.998197 8.950573 8.256204 6.085191 45 H 4.823628 5.433642 7.239495 6.611040 4.565641 46 H 5.825026 6.905024 8.480403 6.379150 4.037510 47 H 5.396770 7.009158 8.906358 7.543265 5.144444 48 H 6.716263 8.127397 9.939376 8.087543 5.699659 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962427 4.521268 0.000000 45 H 4.539019 7.172132 6.078916 1.773605 0.000000 46 H 3.520155 6.447666 6.092944 4.761682 4.400298 47 H 4.914617 6.921826 6.018957 4.921168 4.846925 48 H 3.562727 5.185058 4.589833 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988243826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563744338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3610 3362. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2880 2424. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000267 0.000000232 -0.000000116 2 9 0.000000268 0.000000910 0.000000667 3 9 -0.000000147 0.000000897 0.000000051 4 8 0.000000005 0.000000042 -0.000000054 5 7 0.000000064 -0.000000151 0.000000552 6 7 0.000000555 -0.000000090 0.000000702 7 7 0.000000484 -0.000000344 0.000001066 8 7 -0.000000538 -0.000000052 -0.000000131 9 7 -0.000000258 -0.000001804 -0.000001119 10 6 0.000000571 -0.000000317 0.000000240 11 6 0.000000768 0.000000327 0.000000422 12 6 -0.000000042 -0.000000050 0.000000444 13 6 -0.000000076 0.000000279 0.000000102 14 6 -0.000000140 0.000000513 0.000000130 15 6 -0.000000294 0.000000726 -0.000000214 16 6 0.000000485 -0.000000078 0.000000400 17 6 -0.000000057 -0.000000222 0.000000042 18 6 0.000000381 -0.000000273 -0.000000883 19 6 0.000000043 -0.000001689 -0.000000851 20 6 -0.000000064 -0.000000723 -0.000000511 21 6 -0.000000059 -0.000000891 -0.000000334 22 6 -0.000000157 -0.000001182 -0.000000485 23 6 -0.000000158 -0.000001274 -0.000000845 24 6 -0.000000232 -0.000000992 -0.000000981 25 6 -0.000000218 -0.000000743 -0.000000736 26 6 -0.000000060 0.000000633 0.000000261 27 6 -0.000000093 0.000000609 0.000000128 28 6 -0.000000074 0.000000828 0.000000261 29 6 -0.000000024 0.000001188 0.000000407 30 6 0.000000013 0.000001180 0.000000728 31 6 0.000000056 0.000000821 0.000000450 32 1 0.000000350 -0.000000633 0.000000446 33 1 0.000000318 0.000000361 0.000000729 34 1 -0.000000147 -0.000000007 -0.000000192 35 1 -0.000000016 0.000000621 0.000000190 36 1 -0.000000124 -0.000000356 0.000000041 37 1 0.000000038 -0.000000887 -0.000000245 38 1 0.000000003 -0.000001426 -0.000000524 39 1 -0.000000267 -0.000001066 -0.000000953 40 1 -0.000000249 -0.000000530 -0.000000483 41 1 -0.000000168 0.000000442 -0.000000084 42 1 -0.000000042 0.000001382 0.000000490 43 1 0.000000122 0.000001369 0.000000761 44 1 0.000000292 0.000000347 0.000000577 45 1 0.000000248 -0.000000086 0.000000311 46 1 -0.000000409 0.000000532 -0.000000384 47 1 -0.000000349 0.000000770 -0.000000302 48 1 -0.000000333 0.000000857 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000412 RMS 0.000000097 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= 1.19D-10 DEPred=-5.69D-12 R=-2.10D+01 Trust test=-2.10D+01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00129 0.00261 0.00482 0.00592 Eigenvalues --- 0.00768 0.01222 0.01558 0.01698 0.01754 Eigenvalues --- 0.01855 0.01972 0.02081 0.02104 0.02124 Eigenvalues --- 0.02153 0.02167 0.02190 0.02209 0.02218 Eigenvalues --- 0.02227 0.02234 0.02245 0.02257 0.02278 Eigenvalues --- 0.02297 0.02352 0.02419 0.02504 0.02608 Eigenvalues --- 0.02642 0.03261 0.03851 0.04564 0.04736 Eigenvalues --- 0.05072 0.05402 0.05441 0.05627 0.05932 Eigenvalues --- 0.06107 0.06350 0.06540 0.06878 0.07791 Eigenvalues --- 0.08169 0.08740 0.09284 0.10790 0.12785 Eigenvalues --- 0.13995 0.14115 0.15282 0.15795 0.15853 Eigenvalues --- 0.15966 0.15988 0.16004 0.16016 0.16023 Eigenvalues --- 0.16041 0.16062 0.16267 0.16528 0.17719 Eigenvalues --- 0.18531 0.20107 0.21562 0.21987 0.22046 Eigenvalues --- 0.22766 0.23089 0.23577 0.23972 0.24067 Eigenvalues --- 0.24302 0.24917 0.24930 0.25246 0.25321 Eigenvalues --- 0.25507 0.25987 0.26718 0.27110 0.28223 Eigenvalues --- 0.29581 0.30039 0.30671 0.31090 0.32511 Eigenvalues --- 0.33634 0.34398 0.34553 0.34620 0.34711 Eigenvalues --- 0.34756 0.34806 0.35255 0.35399 0.35504 Eigenvalues --- 0.35521 0.35586 0.35618 0.35703 0.35832 Eigenvalues --- 0.36003 0.36127 0.36215 0.37705 0.38615 Eigenvalues --- 0.40395 0.41643 0.41752 0.42859 0.43437 Eigenvalues --- 0.43866 0.45853 0.46018 0.46125 0.46455 Eigenvalues --- 0.47040 0.47590 0.47874 0.48163 0.48507 Eigenvalues --- 0.48933 0.50554 0.52315 0.53153 0.53642 Eigenvalues --- 0.55078 0.55973 0.57527 0.59419 0.63700 Eigenvalues --- 0.68680 1.03308 1.27641 Eigenvalue 1 is 4.75D-06 Eigenvector: D73 D74 D75 D76 D52 1 0.26956 0.24972 0.22788 0.20804 0.19853 D6 D106 D50 D101 D107 1 -0.18465 0.18426 0.17272 -0.16960 -0.16586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.03981908D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08019 0.09637 -0.06695 0.71756 0.17283 Iteration 1 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.684361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988500 7.925172 6.666756 2 9 0 -2.032098 10.800148 2.837371 3 9 0 2.387649 9.510149 -0.021456 4 8 0 1.075915 8.398692 4.442608 5 7 0 1.120325 11.153819 5.092948 6 7 0 2.125787 10.890940 5.957506 7 7 0 2.739723 12.499706 4.489655 8 7 0 -0.505157 7.357799 6.483470 9 7 0 3.779312 4.284777 11.994631 10 6 0 3.068366 11.722564 5.555560 11 6 0 1.508202 12.107778 4.225958 12 6 0 -0.107259 10.392678 5.135208 13 6 0 -0.066057 9.168018 4.179963 14 6 0 -1.360496 8.308928 4.362931 15 6 0 -1.357675 7.090940 3.428098 16 6 0 -1.491111 7.853082 5.792524 17 6 0 -2.205358 7.240716 8.035380 18 6 0 -0.886384 7.012513 7.763409 19 6 0 2.993010 4.750004 11.280902 20 6 0 0.113073 6.438019 8.683202 21 6 0 -0.104025 6.415774 10.065688 22 6 0 0.834634 5.860884 10.920557 23 6 0 2.016607 5.324459 10.398240 24 6 0 2.249140 5.351204 9.019386 25 6 0 1.301613 5.904902 8.172555 26 6 0 0.048615 9.657473 2.738918 27 6 0 1.174556 9.344562 1.979866 28 6 0 1.292232 9.826372 0.686060 29 6 0 0.322377 10.622770 0.099415 30 6 0 -0.806475 10.941929 0.845699 31 6 0 -0.921986 10.458223 2.137355 32 1 0 4.026175 11.775215 6.052849 33 1 0 0.868646 12.478520 3.437743 34 1 0 0.945601 7.984819 5.312580 35 1 0 -2.220457 8.939504 4.125043 36 1 0 -2.753208 7.027932 8.941054 37 1 0 -1.004614 6.851821 10.484431 38 1 0 0.662294 5.848882 11.990683 39 1 0 3.167249 4.937580 8.618020 40 1 0 1.476116 5.923195 7.103261 41 1 0 1.956084 8.733265 2.410518 42 1 0 0.450908 10.982990 -0.913990 43 1 0 -1.596989 11.561103 0.438675 44 1 0 -0.943550 11.046100 4.882727 45 1 0 -0.223658 10.055661 6.165873 46 1 0 -0.469844 6.482154 3.610080 47 1 0 -2.246585 6.478265 3.596305 48 1 0 -1.352087 7.411005 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657309 4.243055 4.783706 0.000000 5 N 5.457425 3.892362 5.519500 2.831191 0.000000 6 N 5.954390 5.199182 6.141917 3.099750 1.351858 7 N 7.647135 5.328116 5.423240 4.425922 2.190393 8 N 2.553919 5.241694 7.437405 2.783589 4.357237 9 N 9.351044 12.652192 13.176782 9.014750 10.093918 10 C 7.234679 5.852703 6.038316 4.031953 2.081428 11 C 6.608481 4.021417 5.055851 3.740472 1.346164 12 C 4.090939 3.025077 5.796085 2.419830 1.445021 13 C 4.033544 2.886471 4.877463 1.401765 2.486856 14 C 2.846977 2.997426 5.891890 2.439365 3.844581 15 C 3.720811 3.816023 5.637326 2.943095 5.041746 16 C 1.735412 4.208419 7.182827 2.951201 4.266600 17 C 1.718989 6.302291 9.547703 5.001567 5.918653 18 C 2.540568 6.318599 8.806906 4.098760 5.320589 19 C 8.194541 11.539028 12.278792 7.984388 9.099812 20 C 3.987159 7.602873 9.506984 4.770109 6.011926 21 C 4.706509 8.671146 10.841313 6.078097 6.976837 22 C 6.080499 9.897090 11.638584 6.961503 7.877678 23 C 6.763045 10.175555 11.235111 6.767966 7.932899 24 C 6.292302 9.286404 9.952529 5.622325 7.096583 25 C 4.975338 7.971276 9.017709 4.492487 6.088348 26 C 5.258597 2.375871 3.621111 2.354238 2.988155 27 C 6.427491 3.624454 2.346125 2.639980 3.601060 28 C 7.596575 4.077689 1.341832 4.024514 4.605685 29 C 7.833831 3.615441 2.349018 4.937374 5.084693 30 C 6.909903 2.342863 3.606159 4.790532 4.668681 31 C 5.585902 1.356201 4.063619 3.680688 3.659292 32 H 8.025296 6.927678 6.686738 4.764222 3.122739 33 H 6.785063 3.404658 4.804649 4.206864 2.134918 34 H 4.161070 4.787424 5.732195 0.972175 3.181403 35 H 2.842369 2.270590 6.225249 3.355502 4.123210 36 H 2.456183 7.211419 10.626213 6.064420 6.843620 37 H 4.434246 8.667326 11.355519 6.574576 7.217385 38 H 6.781112 10.749786 12.675693 7.977848 8.713834 39 H 7.115222 9.737495 9.805952 5.812662 7.433550 40 H 4.912357 7.368179 8.028619 3.656135 5.614925 41 H 6.574001 4.512184 2.589265 2.239648 3.708504 42 H 8.868341 4.502383 2.591688 5.980164 6.046536 43 H 7.344745 2.553842 4.505050 5.759925 5.404806 44 H 4.135792 2.330002 6.124299 3.358677 2.077349 45 H 3.526220 3.860523 6.737918 2.721044 2.040443 46 H 4.215353 4.656478 5.524678 2.599153 5.152863 47 H 3.474427 4.393251 6.614880 3.929794 5.952885 48 H 4.613719 3.486327 4.917013 3.333113 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436394 6.398730 0.000000 9 N 9.100682 11.175440 7.627125 0.000000 10 C 1.319702 1.359451 5.716840 9.863456 0.000000 11 C 2.204624 1.319010 5.631366 11.256535 2.085747 12 C 2.431242 3.600224 3.344641 9.973143 3.468413 13 C 3.306403 4.366745 2.962405 9.985086 4.271133 14 C 4.622080 5.864339 2.476476 10.042622 5.717525 15 C 5.742161 6.868066 3.183284 10.375388 6.750398 16 C 4.726284 6.417830 1.301852 8.886861 5.984804 17 C 6.033284 8.042572 2.304955 7.760768 7.351778 18 C 5.232271 7.346795 1.379420 6.863855 6.534465 19 C 8.173231 10.307427 6.484837 1.159361 9.022295 20 C 5.595440 7.824907 2.463133 5.389185 6.814860 21 C 6.471193 8.728876 3.725669 4.831384 7.652931 22 C 7.183343 9.437151 4.870681 3.508400 8.254214 23 C 7.121639 9.323005 5.081258 2.595483 8.092805 24 C 6.330798 8.477040 4.247758 3.511520 7.298181 25 C 5.517815 7.689171 2.868507 4.834467 6.619311 26 C 4.024351 4.287824 4.429090 11.333675 4.617030 27 C 4.372385 4.324780 5.201068 11.518754 4.693293 28 C 5.442083 4.869218 6.552437 12.836613 5.519260 29 C 6.135262 5.351697 7.218103 13.914623 6.206409 30 C 5.893330 5.317952 6.687395 13.771195 6.148705 31 C 4.906090 4.807191 5.354913 12.545100 5.404220 32 H 2.098214 2.150214 6.342867 9.564119 1.080494 33 H 3.232649 2.146601 6.114374 12.199579 3.145692 34 H 3.202235 4.927502 1.966936 8.146781 4.305335 35 H 5.104494 6.116483 3.317562 10.935909 6.145197 36 H 6.901376 8.940221 3.346979 7.715118 8.209255 37 H 6.826928 9.047430 4.063639 5.635278 8.037852 38 H 7.997711 10.237900 5.828307 3.487440 9.038813 39 H 6.603444 8.626234 4.888796 3.493176 7.444760 40 H 5.139389 7.188751 2.523424 5.649303 6.209938 41 H 4.155176 4.372983 4.953640 10.722333 4.479326 42 H 7.073270 6.061228 8.293279 14.919009 7.018057 43 H 6.690716 6.008201 7.443078 14.676159 6.926334 44 H 3.255773 3.979193 4.044519 10.890367 4.123806 45 H 2.502199 4.191024 2.731039 9.126954 3.740116 46 H 5.628953 6.876475 3.004059 9.653212 6.615567 47 H 6.645647 7.868869 3.484519 10.566679 7.719460 48 H 6.080899 6.860951 4.186630 11.334625 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335056 1.553699 0.000000 14 C 4.762295 2.551280 1.564316 0.000000 15 C 5.832538 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965916 2.521941 1.506184 2.487805 17 C 7.210445 4.769474 4.811999 3.916854 4.687008 18 C 6.649010 4.352010 4.261481 3.669975 4.361557 19 C 10.301152 8.900617 8.905058 8.915002 9.277659 20 C 7.345719 5.317531 5.269169 4.933198 5.495955 21 C 8.312680 6.334463 6.497542 6.138745 6.788600 22 C 9.181233 7.409088 7.562009 7.335801 7.902923 23 C 9.185258 7.609018 7.601144 7.532385 7.942865 24 C 8.317285 6.786451 6.583937 6.592433 6.877376 25 C 7.354861 5.599155 5.334720 5.232532 5.566719 26 C 3.216470 2.511380 1.526214 2.538028 3.006612 27 C 3.576536 3.563394 2.531939 3.630154 3.686242 28 C 4.216911 4.698318 3.806014 4.781107 4.692907 29 C 4.543103 5.059322 4.349490 5.134540 5.135809 30 C 4.259470 4.380692 3.848675 4.428381 4.669339 31 C 3.604041 3.107281 2.563102 3.124892 3.632415 32 H 3.128628 4.454071 5.201109 6.624740 7.603787 33 H 1.080631 2.860859 3.519088 4.817732 5.829461 34 H 4.300704 2.633962 1.925158 2.514948 3.107309 35 H 4.893980 2.756402 2.167180 1.092588 2.155763 36 H 8.136129 5.727742 5.871008 4.953767 5.687193 37 H 8.550311 6.477431 6.781738 6.302585 7.069206 38 H 10.009011 8.260499 8.517893 8.265960 8.884866 39 H 8.570553 7.253308 6.931610 7.069104 7.214373 40 H 6.821215 5.133867 4.631722 4.609501 4.785480 41 H 3.857947 3.799338 2.721948 3.871909 3.835844 42 H 5.366757 6.103508 5.432286 6.186896 6.105142 43 H 4.927938 5.063786 4.697642 5.102191 5.382962 44 H 2.751290 1.090912 2.188850 2.817116 4.234470 45 H 3.312672 1.090596 2.180959 2.755735 4.191775 46 H 5.994967 4.213037 2.775190 2.167291 1.091779 47 H 6.796051 4.718852 3.511429 2.173522 1.092624 48 H 5.799542 4.243880 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226351 1.365920 0.000000 19 C 7.736842 6.615141 5.704507 0.000000 20 C 3.596086 2.537543 1.474781 4.229831 0.000000 21 C 4.716970 3.036163 2.503732 3.720639 1.399606 22 C 5.972828 4.412453 3.775678 2.454075 2.420639 23 C 6.317487 5.203858 4.268398 1.436124 2.793709 24 C 5.537284 4.937720 3.764165 2.455450 2.420117 25 C 4.154427 3.755271 2.486269 3.722423 1.399142 26 C 3.866664 6.242885 5.754611 10.281936 6.760441 27 C 4.885350 7.247015 6.567746 10.532141 7.383051 28 C 6.141404 8.539980 7.921682 11.870672 8.765024 29 C 6.585696 8.989287 8.557562 12.909195 9.551824 30 C 5.872034 8.206544 7.956218 12.714931 9.086101 31 C 4.524480 6.840036 6.597474 11.468016 7.751226 32 H 6.774314 7.957645 7.052842 8.817797 7.121571 33 H 5.701589 7.617240 7.188097 11.214188 8.035756 34 H 2.487020 4.230352 3.210625 7.090612 3.800893 35 H 2.119610 4.263430 4.327903 9.794817 5.699087 36 H 3.490989 1.079659 2.207287 6.609301 2.937695 37 H 4.822157 2.755155 2.728326 4.586174 2.159835 38 H 6.860842 5.079868 4.649977 2.672743 3.404138 39 H 6.179312 5.874420 4.633319 2.675161 3.403462 40 H 3.774511 4.019696 2.683992 4.596740 2.149218 41 H 4.908751 7.154326 6.300321 9.778818 6.929026 42 H 7.651476 10.057414 9.635885 13.929385 10.624358 43 H 6.513395 8.760467 8.651378 13.601949 9.856091 44 H 3.364954 5.100228 4.956957 9.801733 6.065845 45 H 2.568498 3.917411 3.500297 8.041173 4.420144 46 H 2.772272 4.813596 4.207722 8.592625 5.106692 47 H 2.698933 4.504266 4.415916 9.460088 5.607684 48 H 3.440136 5.718221 5.414468 10.252815 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013332 9.053792 9.017384 7.926573 6.721325 27 C 8.694429 9.601433 9.366925 8.164342 7.084970 28 C 10.077656 10.985419 10.729324 9.507215 8.451368 29 C 10.826229 11.833642 11.705055 10.538867 9.401743 30 C 10.295034 11.402326 11.435768 10.363501 9.137751 31 C 8.936942 10.068062 10.160368 9.137836 7.880404 32 H 7.866704 8.298182 8.033245 7.295622 6.810063 33 H 9.035078 9.989332 10.047234 9.157463 8.112851 34 H 5.114261 5.997735 5.838537 4.730281 3.554189 35 H 6.792625 8.061668 8.388936 7.537094 6.164100 36 H 2.942399 4.260639 5.270327 5.276461 4.277073 37 H 1.084686 2.134244 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870663 3.405181 2.154724 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051463 8.684890 7.429762 6.452057 42 H 11.904652 12.901152 12.745075 11.559525 10.443944 43 H 11.017383 12.176828 12.294174 11.268725 10.010364 44 H 7.000558 8.154986 8.480601 7.728975 6.503510 45 H 5.335884 6.428310 6.731715 6.032345 4.856133 46 H 6.466306 7.451894 7.321326 6.158938 4.928230 47 H 6.815232 7.969927 8.110018 7.133837 5.818979 48 H 7.846045 8.947726 8.940577 7.825814 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593563 5.534347 6.330470 7.105605 7.152851 33 H 3.019787 3.469968 3.845136 3.858322 3.447584 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754180 4.036331 4.995210 5.050255 4.094283 36 H 7.295971 8.321793 9.609464 10.027795 9.200213 37 H 8.305056 9.126344 10.494358 11.127872 10.472507 38 H 10.023828 10.615962 12.000490 12.818261 12.341276 39 H 8.158867 8.213246 9.504313 10.629267 10.594889 40 H 5.918622 6.168133 7.513261 8.512989 8.339964 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163222 1.083493 44 H 2.740181 3.975953 4.909020 4.966070 4.040698 45 H 3.460738 4.470270 5.690241 6.117326 5.424887 46 H 3.333223 3.681715 4.778975 5.486081 5.257825 47 H 4.013779 4.746866 5.674732 6.000395 5.437284 48 H 2.671092 3.207130 3.963402 4.282222 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445918 0.000000 33 H 2.996493 4.159736 0.000000 34 H 4.437078 4.940144 4.869731 0.000000 35 H 2.818411 7.125875 4.747586 3.513629 0.000000 36 H 7.836491 8.765755 8.550624 5.269027 5.208828 37 H 9.093219 8.317906 9.210030 5.642258 6.802831 38 H 10.992909 9.038528 10.823468 7.017090 8.929192 39 H 9.444488 7.353306 9.433165 5.014710 8.076484 40 H 7.139860 6.469335 7.535073 2.781777 5.624282 41 H 3.366510 5.177384 4.032945 3.162785 4.519472 42 H 3.386875 7.870641 4.620465 6.928486 6.058373 43 H 2.134827 7.948884 3.989413 6.558164 4.566268 44 H 2.807691 5.157418 2.724676 3.622859 2.577270 45 H 4.108366 4.585926 3.808682 2.526591 3.065615 46 H 4.264092 7.361916 6.146354 2.675817 3.060784 47 H 4.441077 8.569703 6.762608 3.924966 2.517527 48 H 3.087269 7.838007 5.632253 3.766525 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728218 2.460338 0.000000 39 H 6.286949 4.955022 4.298851 0.000000 40 H 4.741846 4.295192 4.955271 2.475048 0.000000 41 H 8.230036 8.803047 10.088266 7.376125 5.490783 42 H 11.091922 12.211024 13.890080 11.609681 9.535664 43 H 9.704480 11.110601 13.083681 11.552952 9.254550 44 H 5.990873 6.998199 8.950578 8.256216 6.085204 45 H 4.823630 5.433639 7.239497 6.611053 4.565655 46 H 5.825025 6.905023 8.480405 6.379155 4.037513 47 H 5.396771 7.009160 8.906362 7.543270 5.144448 48 H 6.716264 8.127396 9.939378 8.087548 5.699663 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457454 5.962417 4.521261 0.000000 45 H 4.539019 7.172129 6.078913 1.773606 0.000000 46 H 3.520167 6.447675 6.092946 4.761684 4.400300 47 H 4.914626 6.921834 6.018957 4.921169 4.846924 48 H 3.562736 5.185067 4.589835 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985050323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5560550949 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000010 0.000001 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3631. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3437 1029. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3665 3664. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000262 -0.000000012 0.000000308 2 9 -0.000000027 0.000000945 0.000000776 3 9 -0.000000408 0.000000878 0.000000210 4 8 -0.000000232 0.000000144 0.000000087 5 7 0.000000191 0.000000312 0.000000400 6 7 0.000000134 -0.000000553 0.000000134 7 7 0.000000431 -0.000000138 0.000000053 8 7 0.000000457 -0.000000139 -0.000000527 9 7 -0.000000085 -0.000001933 -0.000001000 10 6 0.000000441 -0.000000350 0.000001162 11 6 -0.000000049 -0.000000280 0.000000882 12 6 0.000000896 0.000000505 0.000000225 13 6 0.000000128 0.000000138 0.000000406 14 6 0.000000091 0.000000647 0.000000056 15 6 -0.000000518 0.000000518 -0.000000301 16 6 -0.000000900 0.000000413 -0.000000490 17 6 0.000000004 -0.000000090 -0.000000342 18 6 -0.000000651 -0.000000572 0.000000694 19 6 -0.000000653 -0.000001299 -0.000001485 20 6 -0.000000215 -0.000000498 -0.000000444 21 6 0.000000077 -0.000001145 -0.000000388 22 6 0.000000073 -0.000001259 -0.000000771 23 6 0.000000068 -0.000001421 -0.000000510 24 6 -0.000000326 -0.000001013 -0.000000560 25 6 0.000000146 -0.000000721 -0.000000467 26 6 0.000000065 0.000000636 0.000000196 27 6 -0.000000110 0.000000602 0.000000097 28 6 -0.000000004 0.000000997 -0.000000029 29 6 -0.000000074 0.000001079 0.000000583 30 6 0.000000192 0.000001154 0.000000357 31 6 0.000000262 0.000000903 0.000000416 32 1 0.000000593 -0.000000611 0.000000548 33 1 0.000000580 0.000000420 0.000000974 34 1 0.000000035 0.000000006 -0.000000326 35 1 0.000000012 0.000000572 0.000000275 36 1 0.000000091 -0.000000269 -0.000000326 37 1 0.000000124 -0.000000930 -0.000000262 38 1 0.000000037 -0.000001446 -0.000000686 39 1 -0.000000317 -0.000001022 -0.000000911 40 1 -0.000000245 -0.000000508 -0.000000746 41 1 -0.000000182 0.000000424 -0.000000003 42 1 -0.000000016 0.000001307 0.000000573 43 1 0.000000081 0.000001332 0.000000837 44 1 0.000000266 0.000000242 0.000000736 45 1 0.000000177 -0.000000149 0.000000361 46 1 -0.000000265 0.000000493 -0.000000360 47 1 -0.000000325 0.000000777 -0.000000277 48 1 -0.000000312 0.000000917 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000636 RMS 0.000000127 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= -1.86D-11 DEPred=-6.68D-12 R= 2.79D+00 Trust test= 2.79D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00291 0.00441 0.00590 0.00738 Eigenvalues --- 0.00881 0.01065 0.01395 0.01489 0.01721 Eigenvalues --- 0.01837 0.01919 0.02026 0.02101 0.02124 Eigenvalues --- 0.02147 0.02155 0.02170 0.02198 0.02216 Eigenvalues --- 0.02219 0.02229 0.02244 0.02249 0.02265 Eigenvalues --- 0.02282 0.02303 0.02392 0.02509 0.02546 Eigenvalues --- 0.02758 0.03041 0.03834 0.04602 0.04873 Eigenvalues --- 0.05222 0.05392 0.05615 0.05849 0.06077 Eigenvalues --- 0.06106 0.06403 0.06527 0.07416 0.07914 Eigenvalues --- 0.08215 0.08578 0.08870 0.09485 0.11630 Eigenvalues --- 0.14176 0.14784 0.15429 0.15667 0.15892 Eigenvalues --- 0.15970 0.15988 0.16005 0.16008 0.16021 Eigenvalues --- 0.16029 0.16057 0.16167 0.17120 0.18150 Eigenvalues --- 0.18910 0.20233 0.20937 0.21929 0.22097 Eigenvalues --- 0.22898 0.23149 0.23407 0.23951 0.24010 Eigenvalues --- 0.24493 0.24838 0.24956 0.25135 0.25302 Eigenvalues --- 0.25631 0.25987 0.26335 0.27008 0.27370 Eigenvalues --- 0.28170 0.30041 0.30447 0.30746 0.31907 Eigenvalues --- 0.32477 0.33399 0.34436 0.34586 0.34628 Eigenvalues --- 0.34640 0.34779 0.35255 0.35336 0.35477 Eigenvalues --- 0.35510 0.35571 0.35582 0.35608 0.35794 Eigenvalues --- 0.35885 0.35969 0.36171 0.36887 0.38221 Eigenvalues --- 0.39342 0.39897 0.40851 0.42114 0.42945 Eigenvalues --- 0.44183 0.45394 0.45778 0.46022 0.46410 Eigenvalues --- 0.46977 0.47263 0.47803 0.47984 0.48196 Eigenvalues --- 0.49028 0.49448 0.50750 0.52141 0.53108 Eigenvalues --- 0.53803 0.54351 0.55676 0.59310 0.63482 Eigenvalues --- 0.68453 0.88656 1.27660 Eigenvalue 1 is 1.97D-06 Eigenvector: D13 D12 D15 D16 D9 1 0.40046 0.29230 0.28195 0.26535 -0.26202 D14 D61 D17 D55 D60 1 0.22934 -0.19033 -0.17493 -0.16878 -0.16741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-8.02893871D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.12101 0.16311 0.10793 0.11678 0.49117 Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.287821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988503 7.925171 6.666754 2 9 0 -2.032092 10.800156 2.837376 3 9 0 2.387643 9.510138 -0.021459 4 8 0 1.075917 8.398693 4.442610 5 7 0 1.120324 11.153821 5.092950 6 7 0 2.125788 10.890941 5.957506 7 7 0 2.739722 12.499703 4.489650 8 7 0 -0.505159 7.357798 6.483470 9 7 0 3.779313 4.284780 11.994628 10 6 0 3.068366 11.722564 5.555556 11 6 0 1.508200 12.107777 4.225957 12 6 0 -0.107258 10.392677 5.135211 13 6 0 -0.066056 9.168018 4.179966 14 6 0 -1.360495 8.308928 4.362931 15 6 0 -1.357671 7.090940 3.428098 16 6 0 -1.491114 7.853082 5.792523 17 6 0 -2.205361 7.240717 8.035379 18 6 0 -0.886387 7.012513 7.763409 19 6 0 2.993010 4.750007 11.280899 20 6 0 0.113071 6.438019 8.683202 21 6 0 -0.104028 6.415769 10.065688 22 6 0 0.834633 5.860881 10.920556 23 6 0 2.016607 5.324461 10.398238 24 6 0 2.249141 5.351211 9.019385 25 6 0 1.301613 5.904908 8.172554 26 6 0 0.048616 9.657474 2.738920 27 6 0 1.174554 9.344558 1.979866 28 6 0 1.292230 9.826367 0.686059 29 6 0 0.322377 10.622769 0.099416 30 6 0 -0.806472 10.941933 0.845702 31 6 0 -0.921983 10.458227 2.137359 32 1 0 4.026176 11.775214 6.052843 33 1 0 0.868643 12.478520 3.437744 34 1 0 0.945603 7.984819 5.312581 35 1 0 -2.220455 8.939504 4.125041 36 1 0 -2.753212 7.027934 8.941053 37 1 0 -1.004618 6.851812 10.484432 38 1 0 0.662292 5.848875 11.990681 39 1 0 3.167251 4.937590 8.618019 40 1 0 1.476117 5.923204 7.103261 41 1 0 1.956081 8.733258 2.410517 42 1 0 0.450907 10.982987 -0.913989 43 1 0 -1.596985 11.561110 0.438681 44 1 0 -0.943552 11.046098 4.882733 45 1 0 -0.223655 10.055658 6.165875 46 1 0 -0.469838 6.482157 3.610079 47 1 0 -2.246580 6.478262 3.596305 48 1 0 -1.352085 7.411005 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457426 3.892353 5.519508 2.831192 0.000000 6 N 5.954393 5.199174 6.141922 3.099749 1.351858 7 N 7.647136 5.328103 5.423243 4.425918 2.190393 8 N 2.553919 5.241693 7.437403 2.783589 4.357239 9 N 9.351044 12.652186 13.176777 9.014744 10.093915 10 C 7.234682 5.852693 6.038320 4.031951 2.081428 11 C 6.608481 4.021404 5.055857 3.740470 1.346164 12 C 4.090939 3.025073 5.796089 2.419829 1.445020 13 C 4.033545 2.886471 4.877464 1.401765 2.486856 14 C 2.846978 2.997428 5.891885 2.439366 3.844581 15 C 3.720813 3.816029 5.637316 2.943094 5.041746 16 C 1.735411 4.208419 7.182824 2.951203 4.266602 17 C 1.718989 6.302290 9.547701 5.001568 5.918653 18 C 2.540568 6.318598 8.806905 4.098761 5.320590 19 C 8.194541 11.539022 12.278787 7.984382 9.099808 20 C 3.987160 7.602870 9.506982 4.770108 6.011926 21 C 4.706511 8.671146 10.841313 6.078097 6.976840 22 C 6.080501 9.897088 11.638582 6.961501 7.877679 23 C 6.763046 10.175551 11.235107 6.767962 7.932897 24 C 6.292302 9.286399 9.952523 5.622320 7.096578 25 C 4.975339 7.971271 9.017704 4.492481 6.088343 26 C 5.258598 2.375871 3.621111 2.354238 2.988155 27 C 6.427490 3.624454 2.346125 2.639980 3.601065 28 C 7.596574 4.077689 1.341832 4.024515 4.605690 29 C 7.833830 3.615441 2.349018 4.937374 5.084694 30 C 6.909903 2.342864 3.606159 4.790532 4.668678 31 C 5.585902 1.356201 4.063618 3.680688 3.659287 32 H 8.025300 6.927668 6.686741 4.764219 3.122740 33 H 6.785062 3.404645 4.804659 4.206865 2.134918 34 H 4.161073 4.787424 5.732195 0.972174 3.181406 35 H 2.842371 2.270592 6.225243 3.355502 4.123209 36 H 2.456182 7.211418 10.626210 6.064420 6.843619 37 H 4.434249 8.667328 11.355522 6.574578 7.217391 38 H 6.781114 10.749785 12.675693 7.977847 8.713836 39 H 7.115222 9.737488 9.805944 5.812654 7.433542 40 H 4.912356 7.368173 8.028612 3.656128 5.614918 41 H 6.573999 4.512183 2.589265 2.239648 3.708512 42 H 8.868340 4.502383 2.591688 5.980164 6.046538 43 H 7.344744 2.553842 4.505050 5.759924 5.404800 44 H 4.135788 2.329998 6.124306 3.358677 2.077349 45 H 3.526222 3.860521 6.737921 2.721042 2.040444 46 H 4.215356 4.656482 5.524666 2.599149 5.152860 47 H 3.474428 4.393261 6.614870 3.929792 5.952885 48 H 4.613720 3.486336 4.917003 3.333114 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436397 6.398731 0.000000 9 N 9.100679 11.175438 7.627123 0.000000 10 C 1.319702 1.359452 5.716842 9.863454 0.000000 11 C 2.204624 1.319010 5.631365 11.256531 2.085747 12 C 2.431241 3.600223 3.344640 9.973137 3.468412 13 C 3.306402 4.366740 2.962404 9.985080 4.271130 14 C 4.622080 5.864336 2.476476 10.042619 5.717523 15 C 5.742160 6.868060 3.183283 10.375384 6.750395 16 C 4.726287 6.417830 1.301852 8.886860 5.984806 17 C 6.033287 8.042573 2.304955 7.760770 7.351780 18 C 5.232274 7.346797 1.379421 6.863855 6.534468 19 C 8.173229 10.307425 6.484836 1.159361 9.022294 20 C 5.595441 7.824908 2.463133 5.389185 6.814862 21 C 6.471198 8.728881 3.725670 4.831383 7.652937 22 C 7.183346 9.437154 4.870682 3.508400 8.254218 23 C 7.121638 9.323004 5.081258 2.595482 8.092805 24 C 6.330793 8.477035 4.247756 3.511519 7.298177 25 C 5.517811 7.689166 2.868506 4.834466 6.619307 26 C 4.024348 4.287817 4.429089 11.333670 4.617026 27 C 4.372387 4.324778 5.201067 11.518749 4.693293 28 C 5.442085 4.869216 6.552435 12.836608 5.519260 29 C 6.135261 5.351691 7.218101 13.914617 6.206406 30 C 5.893325 5.317941 6.687393 13.771189 6.148698 31 C 4.906085 4.807180 5.354912 12.545094 5.404212 32 H 2.098215 2.150214 6.342870 9.564118 1.080494 33 H 3.232649 2.146600 6.114374 12.199576 3.145692 34 H 3.202235 4.927500 1.966938 8.146776 4.305334 35 H 5.104494 6.116479 3.317562 10.935907 6.145195 36 H 6.901378 8.940222 3.346979 7.715121 8.209257 37 H 6.826937 9.047440 4.063642 5.635277 8.037863 38 H 7.997716 10.237905 5.828308 3.487439 9.038819 39 H 6.603436 8.626225 4.888794 3.493175 7.444751 40 H 5.139382 7.188742 2.523422 5.649302 6.209930 41 H 4.155181 4.372985 4.953638 10.722328 4.479330 42 H 7.073269 6.061222 8.293277 14.919003 7.018054 43 H 6.690709 6.008189 7.443076 14.676153 6.926325 44 H 3.255773 3.979195 4.044514 10.890359 4.123807 45 H 2.502199 4.191025 2.731036 9.126947 3.740116 46 H 5.628949 6.876466 3.004059 9.653207 6.615560 47 H 6.645645 7.868864 3.484515 10.566673 7.719457 48 H 6.080899 6.860946 4.186630 11.334621 6.941925 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335053 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832534 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965917 2.521941 1.506184 2.487805 17 C 7.210444 4.769472 4.811998 3.916855 4.687009 18 C 6.649010 4.352009 4.261480 3.669976 4.361558 19 C 10.301148 8.900611 8.905053 8.914999 9.277655 20 C 7.345718 5.317528 5.269166 4.933197 5.495954 21 C 8.312683 6.334463 6.497541 6.138746 6.788600 22 C 9.181234 7.409086 7.562007 7.335800 7.902922 23 C 9.185255 7.609013 7.601140 7.532383 7.942863 24 C 8.317280 6.786444 6.583931 6.592430 6.877373 25 C 7.354855 5.599147 5.334714 5.232529 5.566717 26 C 3.216465 2.511380 1.526214 2.538027 3.006611 27 C 3.576538 3.563397 2.531940 3.630151 3.686236 28 C 4.216913 4.698321 3.806014 4.781104 4.692900 29 C 4.543101 5.059323 4.349490 5.134537 5.135805 30 C 4.259463 4.380692 3.848675 4.428380 4.669340 31 C 3.604031 3.107280 2.563102 3.124892 3.632417 32 H 3.128629 4.454070 5.201106 6.624739 7.603784 33 H 1.080631 2.860859 3.519088 4.817730 5.829459 34 H 4.300704 2.633963 1.925157 2.514949 3.107309 35 H 4.893977 2.756403 2.167181 1.092588 2.155763 36 H 8.136127 5.727740 5.871007 4.953767 5.687194 37 H 8.550318 6.477434 6.781741 6.302588 7.069207 38 H 10.009014 8.260498 8.517892 8.265961 8.884864 39 H 8.570545 7.253299 6.931602 7.069100 7.214369 40 H 6.821206 5.133858 4.631714 4.609496 4.785477 41 H 3.857953 3.799342 2.721948 3.871905 3.835835 42 H 5.366755 6.103510 5.432286 6.186893 6.105138 43 H 4.927928 5.063784 4.697642 5.102191 5.382964 44 H 2.751291 1.090912 2.188850 2.817114 4.234469 45 H 3.312672 1.090596 2.180958 2.755736 4.191775 46 H 5.994960 4.213035 2.775187 2.167290 1.091779 47 H 6.796048 4.718853 3.511429 2.173522 1.092623 48 H 5.799539 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793710 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242885 5.754611 10.281931 6.760438 27 C 4.885349 7.247014 6.567746 10.532136 7.383049 28 C 6.141403 8.539978 7.921681 11.870666 8.765022 29 C 6.585695 8.989285 8.557561 12.909189 9.551822 30 C 5.872033 8.206542 7.956217 12.714926 9.086099 31 C 4.524480 6.840034 6.597473 11.468011 7.751223 32 H 6.774318 7.957649 7.052846 8.817797 7.121575 33 H 5.701589 7.617239 7.188097 11.214184 8.035755 34 H 2.487023 4.230353 3.210627 7.090607 3.800892 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822161 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874422 4.633319 2.675160 3.403462 40 H 3.774510 4.019698 2.683993 4.596739 2.149219 41 H 4.908749 7.154324 6.300321 9.778813 6.929024 42 H 7.651474 10.057412 9.635884 13.929380 10.624356 43 H 6.513394 8.760464 8.651377 13.601944 9.856088 44 H 3.364951 5.100222 4.956952 9.801725 6.065839 45 H 2.568499 3.917410 3.500295 8.041166 4.420139 46 H 2.772273 4.813599 4.207724 8.592621 5.106692 47 H 2.698931 4.504266 4.415914 9.460082 5.607681 48 H 3.440136 5.718222 5.414469 10.252812 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013332 9.053790 9.017380 7.926567 6.721320 27 C 8.694429 9.601431 9.366922 8.164336 7.084965 28 C 10.077656 10.985418 10.729320 9.507209 8.451363 29 C 10.826229 11.833640 11.705051 10.538861 9.401738 30 C 10.295034 11.402324 11.435765 10.363496 9.137746 31 C 8.936941 10.068060 10.160364 9.137830 7.880399 32 H 7.866712 8.298188 8.033246 7.295618 6.810060 33 H 9.035080 9.989333 10.047231 9.157458 8.112846 34 H 5.114261 5.997734 5.838533 4.730275 3.554184 35 H 6.792627 8.061669 8.388935 7.537091 6.164098 36 H 2.942401 4.260642 5.270330 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051461 8.684886 7.429755 6.452051 42 H 11.904652 12.901150 12.745071 11.559519 10.443939 43 H 11.017382 12.176825 12.294170 11.268719 10.010359 44 H 7.000555 8.154981 8.480594 7.728966 6.503501 45 H 5.335883 6.428306 6.731709 6.032336 4.856124 46 H 6.466306 7.451892 7.321324 6.158935 4.928229 47 H 6.815229 7.969923 8.110013 7.133832 5.818974 48 H 7.846045 8.947725 8.940575 7.825812 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593558 5.534346 6.330469 7.105600 7.152843 33 H 3.019785 3.469973 3.845142 3.858323 3.447578 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036327 4.995206 5.050251 4.094281 36 H 7.295970 8.321791 9.609461 10.027793 9.200211 37 H 8.305059 9.126347 10.494360 11.127874 10.472510 38 H 10.023827 10.615961 12.000489 12.818260 12.341275 39 H 8.158860 8.213238 9.504306 10.629259 10.594881 40 H 5.918615 6.168126 7.513254 8.512982 8.339958 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975959 4.909026 4.966075 4.040700 45 H 3.460738 4.470271 5.690243 6.117327 5.424887 46 H 3.333220 3.681706 4.778966 5.486075 5.257823 47 H 4.013779 4.746860 5.674725 6.000392 5.437286 48 H 2.671093 3.207124 3.963396 4.282219 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445909 0.000000 33 H 2.996485 4.159735 0.000000 34 H 4.437078 4.940144 4.869732 0.000000 35 H 2.818409 7.125874 4.747582 3.513630 0.000000 36 H 7.836489 8.765759 8.550621 5.269029 5.208829 37 H 9.093222 8.317918 9.210036 5.642261 6.802835 38 H 10.992907 9.038536 10.823470 7.017089 8.929194 39 H 9.444481 7.353297 9.433158 5.014703 8.076481 40 H 7.139853 6.469328 7.535065 2.781769 5.624278 41 H 3.366510 5.177386 4.032953 3.162784 4.519467 42 H 3.386875 7.870637 4.620466 6.928485 6.058368 43 H 2.134826 7.948874 3.989404 6.558163 4.566266 44 H 2.807692 5.157418 2.724679 3.622858 2.577269 45 H 4.108365 4.585926 3.808684 2.526589 3.065618 46 H 4.264092 7.361909 6.146349 2.675814 3.060784 47 H 4.441081 8.569699 6.762607 3.924964 2.517529 48 H 3.087273 7.838004 5.632252 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741849 4.295193 4.955271 2.475047 0.000000 41 H 8.230034 8.803049 10.088265 7.376117 5.490775 42 H 11.091919 12.211026 13.890079 11.609674 9.535658 43 H 9.704477 11.110603 13.083679 11.552944 9.254543 44 H 5.990866 6.998199 8.950574 8.256205 6.085194 45 H 4.823628 5.433642 7.239495 6.611042 4.565644 46 H 5.825028 6.905025 8.480404 6.379151 4.037511 47 H 5.396771 7.009158 8.906358 7.543265 5.144444 48 H 6.716264 8.127397 9.939377 8.087544 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962422 4.521262 0.000000 45 H 4.539021 7.172130 6.078912 1.773605 0.000000 46 H 3.520155 6.447669 6.092946 4.761681 4.400297 47 H 4.914617 6.921830 6.018962 4.921168 4.846924 48 H 3.562728 5.185063 4.589838 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988779889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564280330 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000008 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3276 3017. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3110 1485. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 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 0.000000233 0.000000141 0.000000139 2 9 0.000000073 0.000000854 0.000000635 3 9 -0.000000231 0.000000956 0.000000165 4 8 -0.000000144 0.000000215 -0.000000141 5 7 0.000000595 -0.000000121 0.000000449 6 7 0.000000050 -0.000000287 0.000000278 7 7 0.000000412 0.000000063 0.000000631 8 7 0.000000156 -0.000000193 -0.000000266 9 7 -0.000000136 -0.000001908 -0.000001046 10 6 0.000000533 -0.000000492 0.000000696 11 6 0.000000260 0.000000014 0.000000732 12 6 0.000000254 0.000000313 0.000000446 13 6 0.000000172 0.000000228 0.000000137 14 6 -0.000000119 0.000000427 0.000000033 15 6 -0.000000257 0.000000622 -0.000000237 16 6 -0.000000411 0.000000374 -0.000000277 17 6 -0.000000048 -0.000000233 -0.000000161 18 6 -0.000000361 -0.000000325 0.000000071 19 6 -0.000000423 -0.000001420 -0.000001213 20 6 -0.000000070 -0.000000656 -0.000000410 21 6 0.000000037 -0.000000909 -0.000000322 22 6 0.000000140 -0.000001300 -0.000000685 23 6 -0.000000105 -0.000001338 -0.000000740 24 6 -0.000000181 -0.000001102 -0.000000517 25 6 -0.000000171 -0.000000757 -0.000000585 26 6 -0.000000037 0.000000604 0.000000271 27 6 -0.000000141 0.000000695 0.000000169 28 6 -0.000000022 0.000000900 0.000000117 29 6 -0.000000046 0.000001149 0.000000533 30 6 0.000000045 0.000001124 0.000000509 31 6 0.000000140 0.000000837 0.000000469 32 1 0.000000531 -0.000000606 0.000000523 33 1 0.000000455 0.000000308 0.000000854 34 1 -0.000000072 -0.000000062 -0.000000094 35 1 -0.000000012 0.000000611 0.000000266 36 1 0.000000061 -0.000000319 -0.000000224 37 1 0.000000078 -0.000000867 -0.000000313 38 1 0.000000021 -0.000001418 -0.000000666 39 1 -0.000000355 -0.000001054 -0.000000946 40 1 -0.000000264 -0.000000512 -0.000000720 41 1 -0.000000132 0.000000440 -0.000000046 42 1 -0.000000039 0.000001347 0.000000525 43 1 0.000000116 0.000001305 0.000000749 44 1 0.000000309 0.000000272 0.000000653 45 1 0.000000268 -0.000000072 0.000000339 46 1 -0.000000405 0.000000494 -0.000000391 47 1 -0.000000425 0.000000740 -0.000000276 48 1 -0.000000330 0.000000920 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000308 RMS 0.000000078 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= -4.27D-11 DEPred=-1.29D-11 R= 3.32D+00 Trust test= 3.32D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00239 0.00406 0.00422 0.00762 Eigenvalues --- 0.00957 0.01255 0.01523 0.01651 0.01743 Eigenvalues --- 0.01845 0.02025 0.02098 0.02113 0.02155 Eigenvalues --- 0.02166 0.02180 0.02193 0.02207 0.02219 Eigenvalues --- 0.02220 0.02239 0.02246 0.02255 0.02267 Eigenvalues --- 0.02327 0.02374 0.02432 0.02504 0.02711 Eigenvalues --- 0.03310 0.03409 0.04385 0.04820 0.05201 Eigenvalues --- 0.05350 0.05548 0.05689 0.05735 0.05976 Eigenvalues --- 0.06148 0.06252 0.07091 0.07304 0.08381 Eigenvalues --- 0.08456 0.08971 0.09835 0.11249 0.11595 Eigenvalues --- 0.14296 0.14599 0.15479 0.15756 0.15927 Eigenvalues --- 0.15965 0.15984 0.16005 0.16013 0.16022 Eigenvalues --- 0.16044 0.16127 0.16329 0.16598 0.18047 Eigenvalues --- 0.19363 0.20048 0.21866 0.22312 0.22708 Eigenvalues --- 0.23027 0.23529 0.23701 0.23919 0.24405 Eigenvalues --- 0.24579 0.24774 0.24890 0.25077 0.25467 Eigenvalues --- 0.25735 0.25830 0.26359 0.27983 0.29421 Eigenvalues --- 0.29831 0.30261 0.30356 0.31773 0.32717 Eigenvalues --- 0.33168 0.34225 0.34587 0.34610 0.34762 Eigenvalues --- 0.34806 0.34923 0.35219 0.35302 0.35504 Eigenvalues --- 0.35543 0.35596 0.35634 0.35787 0.35857 Eigenvalues --- 0.36048 0.36118 0.36923 0.37898 0.39933 Eigenvalues --- 0.40897 0.41398 0.42126 0.42828 0.43753 Eigenvalues --- 0.44697 0.45780 0.45799 0.46386 0.46746 Eigenvalues --- 0.47196 0.47562 0.48050 0.48165 0.48787 Eigenvalues --- 0.49316 0.52302 0.52461 0.53370 0.53504 Eigenvalues --- 0.55340 0.57739 0.59410 0.63250 0.68606 Eigenvalues --- 0.95837 1.28072 1.63654 Eigenvalue 1 is 6.20D-06 Eigenvector: D13 D61 D58 D62 D59 1 0.28303 -0.21836 -0.21488 -0.20660 -0.20312 D60 D57 D73 D74 D55 1 -0.20228 -0.19880 -0.19421 -0.18160 -0.16604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.23883543D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.16217 0.13416 0.08849 0.37472 0.24045 Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.752852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925169 6.666755 2 9 0 -2.032090 10.800152 2.837375 3 9 0 2.387646 9.510135 -0.021459 4 8 0 1.075920 8.398695 4.442613 5 7 0 1.120321 11.153824 5.092954 6 7 0 2.125785 10.890944 5.957508 7 7 0 2.739719 12.499705 4.489652 8 7 0 -0.505158 7.357796 6.483470 9 7 0 3.779317 4.284783 11.994627 10 6 0 3.068363 11.722567 5.555558 11 6 0 1.508197 12.107780 4.225959 12 6 0 -0.107259 10.392679 5.135211 13 6 0 -0.066053 9.168018 4.179967 14 6 0 -1.360492 8.308930 4.362930 15 6 0 -1.357676 7.090944 3.428094 16 6 0 -1.491113 7.853080 5.792522 17 6 0 -2.205361 7.240713 8.035379 18 6 0 -0.886387 7.012510 7.763408 19 6 0 2.993013 4.750010 11.280898 20 6 0 0.113071 6.438017 8.683201 21 6 0 -0.104025 6.415774 10.065689 22 6 0 0.834636 5.860887 10.920557 23 6 0 2.016609 5.324461 10.398239 24 6 0 2.249139 5.351203 9.019385 25 6 0 1.301610 5.904899 8.172553 26 6 0 0.048620 9.657473 2.738920 27 6 0 1.174557 9.344557 1.979866 28 6 0 1.292233 9.826365 0.686058 29 6 0 0.322379 10.622766 0.099415 30 6 0 -0.806470 10.941930 0.845701 31 6 0 -0.921980 10.458225 2.137358 32 1 0 4.026172 11.775216 6.052846 33 1 0 0.868637 12.478526 3.437750 34 1 0 0.945601 7.984818 5.312582 35 1 0 -2.220450 8.939511 4.125044 36 1 0 -2.753213 7.027929 8.941052 37 1 0 -1.004613 6.851821 10.484433 38 1 0 0.662298 5.848887 11.990683 39 1 0 3.167246 4.937577 8.618017 40 1 0 1.476112 5.923188 7.103260 41 1 0 1.956085 8.733258 2.410518 42 1 0 0.450911 10.982985 -0.913990 43 1 0 -1.596983 11.561107 0.438680 44 1 0 -0.943553 11.046098 4.882732 45 1 0 -0.223661 10.055659 6.165874 46 1 0 -0.469841 6.482161 3.610068 47 1 0 -2.246583 6.478266 3.596307 48 1 0 -1.352098 7.411013 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883073 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657312 4.243054 4.783708 0.000000 5 N 5.457425 3.892353 5.519515 2.831193 0.000000 6 N 5.954392 5.199173 6.141926 3.099747 1.351858 7 N 7.647135 5.328101 5.423247 4.425916 2.190393 8 N 2.553919 5.241692 7.437404 2.783590 4.357240 9 N 9.351042 12.652183 13.176773 9.014740 10.093912 10 C 7.234680 5.852691 6.038324 4.031948 2.081427 11 C 6.608480 4.021403 5.055863 3.740469 1.346164 12 C 4.090940 3.025071 5.796092 2.419830 1.445019 13 C 4.033547 2.886471 4.877465 1.401764 2.486856 14 C 2.846980 2.997423 5.891885 2.439367 3.844579 15 C 3.720813 3.816020 5.637317 2.943103 5.041748 16 C 1.735412 4.208418 7.182826 2.951205 4.266602 17 C 1.718989 6.302291 9.547703 5.001569 5.918654 18 C 2.540568 6.318597 8.806906 4.098761 5.320591 19 C 8.194539 11.539019 12.278784 7.984378 9.099806 20 C 3.987158 7.602869 9.506982 4.770107 6.011927 21 C 4.706510 8.671143 10.841312 6.078094 6.976836 22 C 6.080500 9.897085 11.638581 6.961497 7.877675 23 C 6.763045 10.175549 11.235107 6.767960 7.932897 24 C 6.292301 9.286399 9.952525 5.622321 7.096584 25 C 4.975337 7.971272 9.017707 4.492484 6.088351 26 C 5.258600 2.375871 3.621111 2.354239 2.988157 27 C 6.427492 3.624454 2.346125 2.639983 3.601070 28 C 7.596577 4.077689 1.341832 4.024518 4.605696 29 C 7.833832 3.615442 2.349018 4.937376 5.084699 30 C 6.909904 2.342864 3.606159 4.790534 4.668681 31 C 5.585904 1.356202 4.063618 3.680689 3.659289 32 H 8.025297 6.927665 6.686744 4.764214 3.122739 33 H 6.785061 3.404645 4.804671 4.206868 2.134919 34 H 4.161070 4.787421 5.732197 0.972175 3.181409 35 H 2.842374 2.270585 6.225243 3.355501 4.123200 36 H 2.456182 7.211418 10.626212 6.064422 6.843620 37 H 4.434248 8.667324 11.355519 6.574574 7.217383 38 H 6.781113 10.749781 12.675690 7.977842 8.713828 39 H 7.115221 9.737489 9.805948 5.812657 7.433552 40 H 4.912356 7.368177 8.028618 3.656136 5.614933 41 H 6.574002 4.512183 2.589265 2.239650 3.708518 42 H 8.868342 4.502384 2.591688 5.980166 6.046542 43 H 7.344746 2.553842 4.505051 5.759925 5.404802 44 H 4.135789 2.329998 6.124309 3.358678 2.077347 45 H 3.526218 3.860517 6.737924 2.721042 2.040444 46 H 4.215360 4.656471 5.524658 2.599156 5.152863 47 H 3.474424 4.393254 6.614873 3.929797 5.952884 48 H 4.613717 3.486321 4.917010 3.333128 5.240356 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398732 0.000000 9 N 9.100677 11.175435 7.627122 0.000000 10 C 1.319702 1.359451 5.716843 9.863452 0.000000 11 C 2.204624 1.319010 5.631367 11.256529 2.085747 12 C 2.431240 3.600221 3.344644 9.973136 3.468410 13 C 3.306400 4.366738 2.962405 9.985077 4.271128 14 C 4.622078 5.864332 2.476477 10.042618 5.717520 15 C 5.742164 6.868061 3.183288 10.375390 6.750397 16 C 4.726287 6.417830 1.301853 8.886859 5.984806 17 C 6.033287 8.042574 2.304956 7.760768 7.351781 18 C 5.232276 7.346798 1.379421 6.863854 6.534469 19 C 8.173227 10.307423 6.484834 1.159361 9.022292 20 C 5.595443 7.824909 2.463132 5.389184 6.814864 21 C 6.471194 8.728877 3.725669 4.831383 7.652933 22 C 7.183341 9.437150 4.870681 3.508400 8.254214 23 C 7.121639 9.323005 5.081257 2.595482 8.092806 24 C 6.330801 8.477042 4.247756 3.511518 7.298185 25 C 5.517820 7.689174 2.868506 4.834464 6.619316 26 C 4.024348 4.287816 4.429090 11.333667 4.617025 27 C 4.372389 4.324780 5.201068 11.518746 4.693294 28 C 5.442089 4.869219 6.552437 12.836606 5.519263 29 C 6.135263 5.351693 7.218102 13.914614 6.206407 30 C 5.893327 5.317942 6.687394 13.771187 6.148698 31 C 4.906085 4.807179 5.354912 12.545092 5.404211 32 H 2.098213 2.150215 6.342869 9.564113 1.080494 33 H 3.232649 2.146601 6.114376 12.199574 3.145692 34 H 3.202239 4.927503 1.966935 8.146773 4.305337 35 H 5.104486 6.116470 3.317562 10.935905 6.145186 36 H 6.901379 8.940224 3.346980 7.715122 8.209259 37 H 6.826928 9.047432 4.063640 5.635277 8.037854 38 H 7.997707 10.237896 5.828306 3.487441 9.038810 39 H 6.603448 8.626237 4.888794 3.493173 7.444765 40 H 5.139399 7.188757 2.523424 5.649300 6.209947 41 H 4.155184 4.372986 4.953640 10.722325 4.479332 42 H 7.073271 6.061224 8.293279 14.919000 7.018055 43 H 6.690709 6.008188 7.443076 14.676150 6.926324 44 H 3.255772 3.979193 4.044517 10.890359 4.123806 45 H 2.502202 4.191027 2.731038 9.126948 3.740119 46 H 5.628954 6.876466 3.004067 9.653219 6.615563 47 H 6.645645 7.868863 3.484514 10.566674 7.719457 48 H 6.080905 6.860949 4.186636 11.334631 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335053 1.553701 0.000000 14 C 4.762289 2.551278 1.564315 0.000000 15 C 5.832534 3.921639 2.558875 1.535389 0.000000 16 C 5.436216 2.965919 2.521942 1.506185 2.487806 17 C 7.210446 4.769476 4.812001 3.916857 4.687012 18 C 6.649012 4.352012 4.261481 3.669977 4.361562 19 C 10.301147 8.900611 8.905050 8.914999 9.277662 20 C 7.345719 5.317531 5.269166 4.933198 5.495959 21 C 8.312679 6.334461 6.497539 6.138746 6.788606 22 C 9.181231 7.409085 7.562005 7.335801 7.902929 23 C 9.185256 7.609015 7.601139 7.532384 7.942870 24 C 8.317287 6.786450 6.583932 6.592432 6.877379 25 C 7.354863 5.599155 5.334716 5.232531 5.566723 26 C 3.216466 2.511382 1.526215 2.538026 3.006610 27 C 3.576542 3.563400 2.531941 3.630151 3.686237 28 C 4.216918 4.698325 3.806016 4.781104 4.692900 29 C 4.543104 5.059325 4.349491 5.134536 5.135801 30 C 4.259464 4.380693 3.848676 4.428378 4.669333 31 C 3.604032 3.107280 2.563103 3.124890 3.632411 32 H 3.128629 4.454068 5.201103 6.624735 7.603786 33 H 1.080631 2.860857 3.519090 4.817728 5.829460 34 H 4.300707 2.633965 1.925156 2.514946 3.107313 35 H 4.893967 2.756394 2.167177 1.092588 2.155764 36 H 8.136129 5.727743 5.871009 4.953770 5.687197 37 H 8.550310 6.477430 6.781737 6.302587 7.069212 38 H 10.009006 8.260494 8.517887 8.265960 8.884871 39 H 8.570555 7.253307 6.931605 7.069102 7.214376 40 H 6.821221 5.133871 4.631720 4.609500 4.785484 41 H 3.857956 3.799345 2.721949 3.871906 3.835840 42 H 5.366758 6.103511 5.432288 6.186893 6.105134 43 H 4.927928 5.063784 4.697643 5.102188 5.382956 44 H 2.751289 1.090912 2.188852 2.817112 4.234468 45 H 3.312673 1.090596 2.180957 2.755731 4.191774 46 H 5.994959 4.213037 2.775186 2.167290 1.091779 47 H 6.796047 4.718852 3.511429 2.173522 1.092623 48 H 5.799541 4.243884 2.822660 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736840 6.615140 5.704505 0.000000 20 C 3.596086 2.537542 1.474780 4.229830 0.000000 21 C 4.716971 3.036164 2.503733 3.720638 1.399606 22 C 5.972828 4.412454 3.775678 2.454074 2.420640 23 C 6.317487 5.203859 4.268398 1.436122 2.793710 24 C 5.537284 4.937720 3.764165 2.455448 2.420118 25 C 4.154426 3.755271 2.486269 3.722421 1.399143 26 C 3.866666 6.242888 5.754612 10.281928 6.760439 27 C 4.885351 7.247017 6.567747 10.532134 7.383050 28 C 6.141404 8.539982 7.921683 11.870665 8.765023 29 C 6.585695 8.989287 8.557562 12.909187 9.551823 30 C 5.872033 8.206545 7.956218 12.714924 9.086099 31 C 4.524480 6.840037 6.597474 11.468009 7.751224 32 H 6.774316 7.957648 7.052846 8.817792 7.121574 33 H 5.701589 7.617240 7.188099 11.214183 8.035757 34 H 2.487020 4.230351 3.210625 7.090605 3.800891 35 H 2.119611 4.263433 4.327904 9.794813 5.699087 36 H 3.490990 1.079658 2.207288 6.609304 2.937698 37 H 4.822160 2.755158 2.728328 4.586172 2.159835 38 H 6.860842 5.079869 4.649977 2.672743 3.404138 39 H 6.179311 5.874419 4.633319 2.675159 3.403462 40 H 3.774511 4.019696 2.683993 4.596738 2.149219 41 H 4.908751 7.154326 6.300322 9.778811 6.929025 42 H 7.651475 10.057415 9.635885 13.929378 10.624356 43 H 6.513394 8.760466 8.651377 13.601941 9.856088 44 H 3.364952 5.100225 4.956954 9.801724 6.065841 45 H 2.568498 3.917410 3.500297 8.041167 4.420142 46 H 2.772277 4.813607 4.207733 8.592633 5.106703 47 H 2.698927 4.504263 4.415912 9.460083 5.607680 48 H 3.440137 5.718223 5.414473 10.252821 6.540386 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013330 9.053788 9.017380 7.926569 6.721323 27 C 8.694428 9.601430 9.366922 8.164339 7.084968 28 C 10.077656 10.985417 10.729320 9.507212 8.451367 29 C 10.826228 11.833639 11.705051 10.538863 9.401741 30 C 10.295033 11.402322 11.435764 10.363498 9.137749 31 C 8.936940 10.068059 10.160363 9.137831 7.880401 32 H 7.866705 8.298180 8.033244 7.295625 6.810067 33 H 9.035076 9.989329 10.047233 9.157465 8.112854 34 H 5.114258 5.997731 5.838532 4.730277 3.554186 35 H 6.792626 8.061667 8.388934 7.537091 6.164098 36 H 2.942403 4.260644 5.270331 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083980 2.155240 3.405050 3.871688 39 H 3.870663 3.405181 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259324 9.051460 8.684886 7.429758 6.452055 42 H 11.904651 12.901149 12.745070 11.559521 10.443942 43 H 11.017381 12.176823 12.294169 11.268720 10.010361 44 H 7.000553 8.154980 8.480595 7.728972 6.503507 45 H 5.335881 6.428306 6.731712 6.032343 4.856132 46 H 6.466318 7.451905 7.321336 6.158947 4.928240 47 H 6.815230 7.969925 8.110015 7.133832 5.818974 48 H 7.846051 8.947733 8.940585 7.825822 6.543768 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593556 5.534346 6.330471 7.105601 7.152843 33 H 3.019789 3.469982 3.845153 3.858331 3.447583 34 H 3.197826 3.606704 4.991611 5.875737 5.636248 35 H 2.754176 4.036326 4.995205 5.050249 4.094278 36 H 7.295973 8.321794 9.609465 10.027795 9.200213 37 H 8.305056 9.126345 10.494359 11.127871 10.472507 38 H 10.023824 10.615958 12.000487 12.818257 12.341271 39 H 8.158863 8.213241 9.504310 10.629262 10.594884 40 H 5.918622 6.168133 7.513261 8.512988 8.339964 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146100 1.083175 2.163147 43 H 3.409242 3.869080 3.379067 2.163223 1.083493 44 H 2.740186 3.975961 4.909029 4.966077 4.040701 45 H 3.460738 4.470274 5.690246 6.117328 5.424886 46 H 3.333213 3.681700 4.778958 5.486065 5.257812 47 H 4.013780 4.746863 5.674728 6.000392 5.437284 48 H 2.671095 3.207132 3.963400 4.282216 3.889814 31 32 33 34 35 31 C 0.000000 32 H 6.445908 0.000000 33 H 2.996489 4.159736 0.000000 34 H 4.437077 4.940145 4.869736 0.000000 35 H 2.818406 7.125864 4.747573 3.513625 0.000000 36 H 7.836492 8.765759 8.550622 5.269027 5.208831 37 H 9.093219 8.317907 9.210027 5.642256 6.802833 38 H 10.992904 9.038524 10.823462 7.017085 8.929191 39 H 9.444483 7.353309 9.433169 5.014707 8.076481 40 H 7.139859 6.469343 7.535080 2.781777 5.624281 41 H 3.366509 5.177386 4.032962 3.162787 4.519467 42 H 3.386875 7.870638 4.620474 6.928487 6.058367 43 H 2.134826 7.948873 3.989406 6.558163 4.566263 44 H 2.807694 5.157417 2.724675 3.622859 2.577260 45 H 4.108364 4.585928 3.808682 2.526591 3.065606 46 H 4.264081 7.361911 6.146349 2.675819 3.060784 47 H 4.441078 8.569698 6.762607 3.924963 2.517533 48 H 3.087265 7.838010 5.632254 3.766535 2.474364 36 37 38 39 40 36 H 0.000000 37 H 2.338940 0.000000 38 H 4.728224 2.460337 0.000000 39 H 6.286951 4.955022 4.298851 0.000000 40 H 4.741848 4.295193 4.955271 2.475046 0.000000 41 H 8.230037 8.803047 10.088262 7.376121 5.490783 42 H 11.091922 12.211024 13.890076 11.609677 9.535663 43 H 9.704478 11.110600 13.083676 11.552947 9.254548 44 H 5.990869 6.998195 8.950570 8.256212 6.085205 45 H 4.823628 5.433637 7.239492 6.611052 4.565658 46 H 5.825036 6.905036 8.480417 6.379161 4.037521 47 H 5.396768 7.009159 8.906360 7.543265 5.144442 48 H 6.716265 8.127401 9.939384 8.087556 5.699672 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457463 5.962424 4.521262 0.000000 45 H 4.539024 7.172131 6.078910 1.773603 0.000000 46 H 3.520153 6.447658 6.092934 4.761680 4.400299 47 H 4.914621 6.921831 6.018958 4.921165 4.846919 48 H 3.562741 5.185061 4.589827 4.430092 4.751006 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985957584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561458160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000011 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2366 2247. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000176 0.000000058 -0.000000071 2 9 0.000000348 0.000000949 0.000000342 3 9 -0.000000128 0.000000942 -0.000000043 4 8 -0.000000413 -0.000000187 0.000000220 5 7 0.000000881 0.000000661 -0.000000495 6 7 0.000000268 -0.000000181 0.000000526 7 7 0.000000166 0.000000213 0.000000311 8 7 -0.000000115 -0.000000093 -0.000000644 9 7 -0.000000648 -0.000001526 -0.000001499 10 6 0.000000670 -0.000001041 0.000001032 11 6 0.000000256 -0.000000102 0.000001604 12 6 -0.000000247 -0.000000823 0.000000453 13 6 -0.000000083 0.000001454 -0.000000456 14 6 -0.000000282 -0.000000381 0.000000505 15 6 0.000000198 0.000001274 0.000000363 16 6 -0.000000101 0.000000653 -0.000000332 17 6 -0.000000443 0.000000155 -0.000000660 18 6 -0.000000179 -0.000000476 0.000000356 19 6 0.000000729 -0.000002322 -0.000000101 20 6 0.000000304 -0.000000845 -0.000000111 21 6 0.000000031 -0.000000960 -0.000000782 22 6 0.000000313 -0.000001460 -0.000001016 23 6 -0.000000785 -0.000000809 -0.000001114 24 6 -0.000000308 -0.000000890 -0.000000494 25 6 -0.000000309 -0.000000765 -0.000000511 26 6 -0.000000268 0.000000358 0.000000764 27 6 0.000000327 0.000000562 -0.000000128 28 6 -0.000000434 0.000000845 0.000000865 29 6 0.000000189 0.000001181 0.000000152 30 6 0.000000183 0.000001100 0.000000698 31 6 -0.000000269 0.000001054 0.000000777 32 1 0.000000663 -0.000000414 0.000000377 33 1 0.000000612 0.000000145 0.000000725 34 1 0.000000263 -0.000000059 -0.000000250 35 1 -0.000000350 0.000000502 0.000000248 36 1 0.000000278 -0.000000385 -0.000000178 37 1 -0.000000041 -0.000000841 -0.000000272 38 1 0.000000051 -0.000001502 -0.000000495 39 1 -0.000000242 -0.000001048 -0.000000918 40 1 -0.000000267 -0.000000371 -0.000000799 41 1 -0.000000187 0.000000458 -0.000000084 42 1 -0.000000161 0.000001317 0.000000618 43 1 0.000000104 0.000001305 0.000000684 44 1 0.000000121 0.000000402 0.000000341 45 1 0.000000525 0.000000003 0.000000599 46 1 -0.000000534 0.000000498 -0.000000512 47 1 -0.000000599 0.000000560 -0.000000320 48 1 -0.000000263 0.000000831 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002322 RMS 0.000000660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000886 RMS 0.000000189 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= 3.91D-11 DEPred=-3.75D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00268 0.00288 0.00356 0.00804 Eigenvalues --- 0.00836 0.01047 0.01303 0.01679 0.01739 Eigenvalues --- 0.01809 0.01969 0.02026 0.02077 0.02136 Eigenvalues --- 0.02153 0.02170 0.02192 0.02204 0.02215 Eigenvalues --- 0.02219 0.02236 0.02243 0.02248 0.02263 Eigenvalues --- 0.02273 0.02345 0.02412 0.02483 0.02522 Eigenvalues --- 0.03014 0.03164 0.04227 0.04466 0.05082 Eigenvalues --- 0.05270 0.05350 0.05611 0.05698 0.05962 Eigenvalues --- 0.05989 0.06272 0.06405 0.07005 0.07435 Eigenvalues --- 0.08211 0.08561 0.09185 0.09582 0.11948 Eigenvalues --- 0.14240 0.14380 0.15362 0.15734 0.15875 Eigenvalues --- 0.15978 0.15987 0.16000 0.16008 0.16021 Eigenvalues --- 0.16039 0.16069 0.16176 0.17180 0.17603 Eigenvalues --- 0.18606 0.19567 0.21356 0.22008 0.22592 Eigenvalues --- 0.23023 0.23268 0.23428 0.23755 0.23982 Eigenvalues --- 0.24154 0.24647 0.24960 0.24997 0.25344 Eigenvalues --- 0.25391 0.25868 0.26170 0.27067 0.27790 Eigenvalues --- 0.28517 0.29625 0.30376 0.30856 0.31013 Eigenvalues --- 0.32625 0.33216 0.34351 0.34592 0.34612 Eigenvalues --- 0.34641 0.34771 0.35051 0.35366 0.35493 Eigenvalues --- 0.35505 0.35534 0.35578 0.35613 0.35679 Eigenvalues --- 0.35804 0.36013 0.36134 0.37345 0.37562 Eigenvalues --- 0.39058 0.40356 0.40840 0.42124 0.42991 Eigenvalues --- 0.43552 0.44419 0.45644 0.45837 0.46409 Eigenvalues --- 0.46906 0.46969 0.47290 0.47918 0.48156 Eigenvalues --- 0.48845 0.49525 0.51439 0.52467 0.53047 Eigenvalues --- 0.53520 0.54955 0.55519 0.59058 0.63338 Eigenvalues --- 0.67834 0.79617 1.28676 Eigenvalue 1 is 1.25D-05 Eigenvector: D13 D12 D15 D16 D9 1 0.45981 0.32161 0.28709 0.28609 -0.26912 D7 D6 D5 D14 D17 1 -0.23524 -0.23418 -0.23023 0.21844 -0.19786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.79654778D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03672 0.21759 0.23375 0.31503 0.19691 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.851006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925168 6.666752 2 9 0 -2.032090 10.800158 2.837379 3 9 0 2.387642 9.510135 -0.021460 4 8 0 1.075916 8.398690 4.442609 5 7 0 1.120327 11.153818 5.092949 6 7 0 2.125790 10.890943 5.957507 7 7 0 2.739720 12.499709 4.489654 8 7 0 -0.505160 7.357796 6.483468 9 7 0 3.779314 4.284787 11.994629 10 6 0 3.068366 11.722570 5.555560 11 6 0 1.508200 12.107777 4.225958 12 6 0 -0.107255 10.392674 5.135212 13 6 0 -0.066055 9.168016 4.179965 14 6 0 -1.360495 8.308927 4.362930 15 6 0 -1.357674 7.090940 3.428096 16 6 0 -1.491115 7.853080 5.792521 17 6 0 -2.205363 7.240714 8.035377 18 6 0 -0.886388 7.012510 7.763407 19 6 0 2.993011 4.750012 11.280900 20 6 0 0.113071 6.438018 8.683200 21 6 0 -0.104027 6.415773 10.065687 22 6 0 0.834634 5.860886 10.920555 23 6 0 2.016608 5.324464 10.398238 24 6 0 2.249140 5.351209 9.019385 25 6 0 1.301612 5.904904 8.172553 26 6 0 0.048616 9.657473 2.738920 27 6 0 1.174553 9.344555 1.979865 28 6 0 1.292229 9.826366 0.686058 29 6 0 0.322377 10.622770 0.099417 30 6 0 -0.806471 10.941935 0.845704 31 6 0 -0.921982 10.458229 2.137360 32 1 0 4.026175 11.775224 6.052849 33 1 0 0.868643 12.478516 3.437744 34 1 0 0.945601 7.984812 5.312578 35 1 0 -2.220455 8.939504 4.125041 36 1 0 -2.753213 7.027930 8.941051 37 1 0 -1.004616 6.851818 10.484431 38 1 0 0.662295 5.848884 11.990681 39 1 0 3.167250 4.937587 8.618018 40 1 0 1.476115 5.923197 7.103260 41 1 0 1.956079 8.733253 2.410515 42 1 0 0.450907 10.982989 -0.913988 43 1 0 -1.596983 11.561114 0.438683 44 1 0 -0.943550 11.046094 4.882740 45 1 0 -0.223646 10.055652 6.165876 46 1 0 -0.469842 6.482155 3.610077 47 1 0 -2.246584 6.478264 3.596302 48 1 0 -1.352087 7.411007 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883073 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657312 4.243055 4.783706 0.000000 5 N 5.457429 3.892352 5.519507 2.831192 0.000000 6 N 5.954397 5.199174 6.141925 3.099755 1.351858 7 N 7.647139 5.328101 5.423251 4.425925 2.190393 8 N 2.553919 5.241692 7.437402 2.783589 4.357239 9 N 9.351044 12.652183 13.176776 9.014742 10.093909 10 C 7.234686 5.852692 6.038328 4.031959 2.081428 11 C 6.608482 4.021402 5.055860 3.740473 1.346163 12 C 4.090941 3.025074 5.796089 2.419828 1.445020 13 C 4.033545 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997429 5.891884 2.439366 3.844582 15 C 3.720812 3.816030 5.637315 2.943095 5.041746 16 C 1.735411 4.208419 7.182824 2.951204 4.266603 17 C 1.718988 6.302290 9.547700 5.001568 5.918655 18 C 2.540568 6.318597 8.806904 4.098761 5.320591 19 C 8.194541 11.539019 12.278786 7.984380 9.099803 20 C 3.987160 7.602869 9.506981 4.770107 6.011925 21 C 4.706510 8.671142 10.841311 6.078095 6.976836 22 C 6.080500 9.897084 11.638580 6.961498 7.877674 23 C 6.763046 10.175548 11.235106 6.767960 7.932892 24 C 6.292302 9.286398 9.952523 5.622319 7.096576 25 C 4.975339 7.971271 9.017705 4.492482 6.088343 26 C 5.258597 2.375871 3.621111 2.354238 2.988154 27 C 6.427489 3.624454 2.346125 2.639980 3.601064 28 C 7.596573 4.077689 1.341832 4.024515 4.605688 29 C 7.833829 3.615441 2.349018 4.937374 5.084692 30 C 6.909902 2.342864 3.606159 4.790532 4.668676 31 C 5.585902 1.356201 4.063618 3.680688 3.659286 32 H 8.025305 6.927667 6.686751 4.764229 3.122740 33 H 6.785061 3.404640 4.804657 4.206863 2.134918 34 H 4.161073 4.787424 5.732194 0.972175 3.181409 35 H 2.842371 2.270592 6.225243 3.355502 4.123210 36 H 2.456182 7.211417 10.626209 6.064421 6.843621 37 H 4.434248 8.667324 11.355518 6.574576 7.217386 38 H 6.781114 10.749780 12.675690 7.977844 8.713830 39 H 7.115222 9.737488 9.805946 5.812655 7.433541 40 H 4.912356 7.368174 8.028614 3.656130 5.614920 41 H 6.573999 4.512184 2.589265 2.239648 3.708513 42 H 8.868339 4.502383 2.591687 5.980164 6.046536 43 H 7.344745 2.553842 4.505050 5.759924 5.404799 44 H 4.135785 2.330002 6.124311 3.358677 2.077350 45 H 3.526227 3.860525 6.737918 2.721036 2.040443 46 H 4.215354 4.656483 5.524666 2.599151 5.152862 47 H 3.474427 4.393261 6.614869 3.929793 5.952886 48 H 4.613719 3.486336 4.917001 3.333114 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436402 6.398735 0.000000 9 N 9.100675 11.175435 7.627123 0.000000 10 C 1.319702 1.359452 5.716848 9.863451 0.000000 11 C 2.204623 1.319010 5.631366 11.256526 2.085748 12 C 2.431241 3.600223 3.344639 9.973130 3.468412 13 C 3.306406 4.366745 2.962403 9.985078 4.271136 14 C 4.622085 5.864339 2.476475 10.042619 5.717529 15 C 5.742166 6.868065 3.183283 10.375387 6.750402 16 C 4.726292 6.417834 1.301853 8.886861 5.984812 17 C 6.033291 8.042576 2.304955 7.760770 7.351785 18 C 5.232278 7.346800 1.379421 6.863854 6.534472 19 C 8.173225 10.307423 6.484836 1.159361 9.022292 20 C 5.595443 7.824910 2.463133 5.389185 6.814865 21 C 6.471196 8.728879 3.725669 4.831383 7.652935 22 C 7.183342 9.437151 4.870681 3.508399 8.254215 23 C 7.121636 9.323004 5.081258 2.595482 8.092804 24 C 6.330795 8.477038 4.247757 3.511519 7.298181 25 C 5.517815 7.689171 2.868506 4.834466 6.619313 26 C 4.024351 4.287822 4.429088 11.333668 4.617031 27 C 4.372391 4.324787 5.201066 11.518747 4.693301 28 C 5.442088 4.869223 6.552435 12.836607 5.519266 29 C 6.135261 5.351694 7.218100 13.914615 6.206409 30 C 5.893326 5.317942 6.687393 13.771187 6.148699 31 C 4.906086 4.807181 5.354911 12.545092 5.404214 32 H 2.098215 2.150215 6.342878 9.564117 1.080494 33 H 3.232648 2.146600 6.114372 12.199569 3.145692 34 H 3.202245 4.927510 1.966937 8.146774 4.305346 35 H 5.104497 6.116481 3.317561 10.935907 6.145199 36 H 6.901382 8.940224 3.346979 7.715121 8.209261 37 H 6.826932 9.047434 4.063641 5.635277 8.037859 38 H 7.997710 10.237899 5.828307 3.487439 9.038813 39 H 6.603439 8.626231 4.888795 3.493175 7.444758 40 H 5.139390 7.188751 2.523424 5.649302 6.209941 41 H 4.155187 4.372996 4.953637 10.722327 4.479342 42 H 7.073270 6.061225 8.293277 14.919001 7.018056 43 H 6.690709 6.008187 7.443075 14.676150 6.926325 44 H 3.255771 3.979195 4.044510 10.890349 4.123806 45 H 2.502195 4.191023 2.731033 9.126935 3.740113 46 H 5.628956 6.876474 3.004059 9.653211 6.615570 47 H 6.645651 7.868869 3.484517 10.566678 7.719464 48 H 6.080903 6.860950 4.186630 11.334624 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335055 1.553699 0.000000 14 C 4.762293 2.551281 1.564316 0.000000 15 C 5.832536 3.921638 2.558873 1.535388 0.000000 16 C 5.436217 2.965917 2.521941 1.506184 2.487805 17 C 7.210446 4.769472 4.811998 3.916855 4.687009 18 C 6.649011 4.352007 4.261480 3.669976 4.361558 19 C 10.301144 8.900605 8.905050 8.914999 9.277658 20 C 7.345717 5.317525 5.269165 4.933197 5.495955 21 C 8.312679 6.334457 6.497539 6.138745 6.788601 22 C 9.181229 7.409079 7.562004 7.335799 7.902924 23 C 9.185252 7.609007 7.601138 7.532383 7.942865 24 C 8.317280 6.786440 6.583930 6.592431 6.877375 25 C 7.354857 5.599145 5.334714 5.232530 5.566719 26 C 3.216467 2.511381 1.526214 2.538026 3.006610 27 C 3.576542 3.563397 2.531939 3.630150 3.686235 28 C 4.216915 4.698322 3.806014 4.781103 4.692900 29 C 4.543101 5.059324 4.349490 5.134537 5.135805 30 C 4.259461 4.380693 3.848675 4.428380 4.669340 31 C 3.604031 3.107281 2.563102 3.124892 3.632417 32 H 3.128629 4.454071 5.201113 6.624746 7.603793 33 H 1.080631 2.860859 3.519086 4.817727 5.829456 34 H 4.300709 2.633963 1.925157 2.514948 3.107307 35 H 4.893977 2.756404 2.167181 1.092588 2.155763 36 H 8.136128 5.727740 5.871007 4.953767 5.687194 37 H 8.550312 6.477427 6.781737 6.302586 7.069208 38 H 10.009007 8.260490 8.517888 8.265959 8.884866 39 H 8.570546 7.253296 6.931602 7.069101 7.214372 40 H 6.821211 5.133858 4.631716 4.609498 4.785479 41 H 3.857958 3.799342 2.721948 3.871904 3.835834 42 H 5.366755 6.103510 5.432286 6.186893 6.105137 43 H 4.927926 5.063785 4.697642 5.102191 5.382964 44 H 2.751293 1.090912 2.188851 2.817114 4.234470 45 H 3.312671 1.090596 2.180957 2.755737 4.191775 46 H 5.994963 4.213036 2.775188 2.167291 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092624 48 H 5.799539 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596087 2.537544 1.474781 4.229830 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775677 2.454074 2.420639 23 C 6.317488 5.203860 4.268398 1.436123 2.793709 24 C 5.537285 4.937722 3.764166 2.455449 2.420117 25 C 4.154427 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754610 10.281928 6.760437 27 C 4.885348 7.247013 6.567745 10.532135 7.383048 28 C 6.141402 8.539978 7.921681 11.870665 8.765021 29 C 6.585694 8.989284 8.557560 12.909187 9.551821 30 C 5.872032 8.206542 7.956217 12.714924 9.086098 31 C 4.524479 6.840034 6.597473 11.468009 7.751222 32 H 6.774325 7.957654 7.052852 8.817797 7.121580 33 H 5.701587 7.617238 7.188096 11.214179 8.035753 34 H 2.487023 4.230353 3.210626 7.090606 3.800891 35 H 2.119609 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822160 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019697 2.683993 4.596740 2.149219 41 H 4.908749 7.154323 6.300320 9.778812 6.929023 42 H 7.651473 10.057411 9.635883 13.929378 10.624355 43 H 6.513394 8.760464 8.651377 13.601941 9.856087 44 H 3.364947 5.100217 4.956946 9.801715 6.065831 45 H 2.568500 3.917411 3.500292 8.041155 4.420133 46 H 2.772273 4.813598 4.207724 8.592625 5.106694 47 H 2.698931 4.504266 4.415916 9.460087 5.607684 48 H 3.440136 5.718222 5.414469 10.252814 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386187 0.000000 26 C 8.013329 9.053787 9.017378 7.926566 6.721320 27 C 8.694426 9.601429 9.366920 8.164337 7.084965 28 C 10.077654 10.985415 10.729319 9.507210 8.451364 29 C 10.826227 11.833637 11.705049 10.538861 9.401738 30 C 10.295031 11.402321 11.435762 10.363495 9.137746 31 C 8.936938 10.068057 10.160362 9.137829 7.880399 32 H 7.866712 8.298186 8.033248 7.295626 6.810069 33 H 9.035075 9.989327 10.047227 9.157456 8.112845 34 H 5.114260 5.997732 5.838531 4.730275 3.554183 35 H 6.792626 8.061667 8.388934 7.537092 6.164098 36 H 2.942402 4.260643 5.270330 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259323 9.051459 8.684885 7.429756 6.452052 42 H 11.904649 12.901147 12.745069 11.559519 10.443939 43 H 11.017379 12.176822 12.294168 11.268718 10.010359 44 H 7.000544 8.154970 8.480584 7.728960 6.503496 45 H 5.335874 6.428296 6.731699 6.032327 4.856117 46 H 6.466308 7.451895 7.321326 6.158938 4.928231 47 H 6.815233 7.969927 8.110018 7.133836 5.818978 48 H 7.846046 8.947727 8.940577 7.825814 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593565 5.534356 6.330478 7.105604 7.152845 33 H 3.019782 3.469971 3.845140 3.858319 3.447573 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754178 4.036326 4.995205 5.050250 4.094280 36 H 7.295969 8.321791 9.609461 10.027792 9.200211 37 H 8.305055 9.126344 10.494357 11.127870 10.472505 38 H 10.023823 10.615958 12.000486 12.818256 12.341270 39 H 8.158860 8.213239 9.504307 10.629260 10.594882 40 H 5.918617 6.168128 7.513256 8.512984 8.339960 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740188 3.975963 4.909031 4.966081 4.040706 45 H 3.460737 4.470270 5.690242 6.117327 5.424888 46 H 3.333220 3.681706 4.778967 5.486076 5.257824 47 H 4.013778 4.746859 5.674725 6.000391 5.437285 48 H 2.671092 3.207122 3.963394 4.282218 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445912 0.000000 33 H 2.996481 4.159736 0.000000 34 H 4.437078 4.940158 4.869733 0.000000 35 H 2.818409 7.125878 4.747580 3.513629 0.000000 36 H 7.836489 8.765763 8.550621 5.269029 5.208829 37 H 9.093218 8.317915 9.210029 5.642259 6.802833 38 H 10.992903 9.038531 10.823462 7.017087 8.929192 39 H 9.444481 7.353307 9.433157 5.014703 8.076481 40 H 7.139855 6.469342 7.535067 2.781770 5.624280 41 H 3.366510 5.177400 4.032953 3.162783 4.519466 42 H 3.386875 7.870641 4.620462 6.928485 6.058368 43 H 2.134827 7.948874 3.989399 6.558164 4.566266 44 H 2.807697 5.157417 2.724682 3.622858 2.577270 45 H 4.108367 4.585923 3.808684 2.526586 3.065622 46 H 4.264092 7.361921 6.146348 2.675812 3.060784 47 H 4.441081 8.569709 6.762603 3.924963 2.517528 48 H 3.087273 7.838012 5.632248 3.766524 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741848 4.295193 4.955271 2.475047 0.000000 41 H 8.230034 8.803047 10.088263 7.376118 5.490777 42 H 11.091919 12.211022 13.890075 11.609675 9.535659 43 H 9.704477 11.110599 13.083675 11.552945 9.254545 44 H 5.990860 6.998187 8.950562 8.256200 6.085192 45 H 4.823629 5.433634 7.239485 6.611034 4.565639 46 H 5.825027 6.905026 8.480407 6.379154 4.037513 47 H 5.396771 7.009161 8.906362 7.543269 5.144447 48 H 6.716264 8.127398 9.939379 8.087547 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962428 4.521268 0.000000 45 H 4.539017 7.172130 6.078915 1.773605 0.000000 46 H 3.520154 6.447670 6.092947 4.761682 4.400296 47 H 4.914615 6.921829 6.018961 4.921168 4.846926 48 H 3.562726 5.185062 4.589838 4.430097 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987270722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562771229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000006 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3650 731. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 3222 2711. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000007 0.000000202 0.000000159 2 9 0.000000155 0.000000837 0.000000616 3 9 -0.000000072 0.000000856 0.000000020 4 8 -0.000000037 -0.000000076 -0.000000086 5 7 0.000000096 0.000000299 0.000000606 6 7 0.000000511 -0.000000427 0.000000433 7 7 0.000000649 -0.000000247 0.000000454 8 7 -0.000000118 0.000000002 -0.000000302 9 7 -0.000000196 -0.000001871 -0.000001173 10 6 0.000000185 -0.000000440 0.000000653 11 6 0.000000319 -0.000000047 0.000000715 12 6 0.000000465 -0.000000025 0.000000441 13 6 -0.000000095 0.000000481 0.000000142 14 6 -0.000000092 0.000000405 0.000000048 15 6 -0.000000344 0.000000688 -0.000000188 16 6 0.000000084 0.000000081 -0.000000085 17 6 -0.000000004 -0.000000149 -0.000000165 18 6 -0.000000206 -0.000000456 -0.000000066 19 6 0.000000034 -0.000001707 -0.000000759 20 6 -0.000000117 -0.000000623 -0.000000402 21 6 -0.000000048 -0.000000866 -0.000000585 22 6 -0.000000053 -0.000001224 -0.000000543 23 6 -0.000000257 -0.000001225 -0.000000776 24 6 -0.000000193 -0.000001041 -0.000000910 25 6 -0.000000251 -0.000000691 -0.000000632 26 6 0.000000044 0.000000692 0.000000235 27 6 -0.000000045 0.000000687 0.000000065 28 6 -0.000000246 0.000000924 0.000000378 29 6 -0.000000051 0.000001114 0.000000412 30 6 0.000000052 0.000001108 0.000000556 31 6 0.000000063 0.000000898 0.000000562 32 1 0.000000484 -0.000000631 0.000000476 33 1 0.000000378 0.000000474 0.000000822 34 1 -0.000000076 0.000000039 -0.000000125 35 1 0.000000037 0.000000675 0.000000219 36 1 0.000000039 -0.000000345 -0.000000150 37 1 0.000000082 -0.000000909 -0.000000302 38 1 0.000000050 -0.000001448 -0.000000584 39 1 -0.000000293 -0.000001084 -0.000000910 40 1 -0.000000275 -0.000000515 -0.000000630 41 1 -0.000000146 0.000000466 -0.000000037 42 1 -0.000000032 0.000001358 0.000000511 43 1 0.000000100 0.000001329 0.000000773 44 1 0.000000322 0.000000343 0.000000519 45 1 0.000000156 -0.000000039 0.000000405 46 1 -0.000000354 0.000000487 -0.000000418 47 1 -0.000000356 0.000000757 -0.000000284 48 1 -0.000000342 0.000000885 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000065 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -4.23D-11 DEPred=-2.85D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 5.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00020 0.00286 0.00657 0.00870 0.00986 Eigenvalues --- 0.00997 0.01422 0.01559 0.01758 0.01833 Eigenvalues --- 0.01853 0.01985 0.02080 0.02088 0.02148 Eigenvalues --- 0.02160 0.02176 0.02195 0.02202 0.02210 Eigenvalues --- 0.02220 0.02237 0.02244 0.02270 0.02276 Eigenvalues --- 0.02347 0.02381 0.02473 0.02571 0.02856 Eigenvalues --- 0.02934 0.03356 0.03840 0.04730 0.05128 Eigenvalues --- 0.05279 0.05388 0.05605 0.05810 0.05839 Eigenvalues --- 0.06135 0.06299 0.06890 0.07474 0.08299 Eigenvalues --- 0.08755 0.09014 0.09960 0.10056 0.12374 Eigenvalues --- 0.13205 0.15028 0.15455 0.15760 0.15847 Eigenvalues --- 0.15939 0.15981 0.15992 0.16008 0.16026 Eigenvalues --- 0.16031 0.16045 0.16294 0.17140 0.18010 Eigenvalues --- 0.19135 0.20952 0.21821 0.22303 0.22592 Eigenvalues --- 0.22783 0.23401 0.23609 0.23847 0.24369 Eigenvalues --- 0.24495 0.24740 0.24903 0.25116 0.25661 Eigenvalues --- 0.25806 0.26346 0.26780 0.27616 0.28101 Eigenvalues --- 0.29006 0.30174 0.30571 0.31097 0.32092 Eigenvalues --- 0.32747 0.34370 0.34402 0.34600 0.34638 Eigenvalues --- 0.34824 0.34998 0.35340 0.35453 0.35463 Eigenvalues --- 0.35507 0.35580 0.35602 0.35709 0.35852 Eigenvalues --- 0.36028 0.36072 0.36360 0.37762 0.39139 Eigenvalues --- 0.40345 0.40670 0.41571 0.42776 0.43324 Eigenvalues --- 0.43768 0.45559 0.45790 0.46424 0.46824 Eigenvalues --- 0.47097 0.47593 0.47756 0.47958 0.48250 Eigenvalues --- 0.48796 0.51747 0.52173 0.52630 0.53590 Eigenvalues --- 0.55364 0.55717 0.59072 0.63629 0.64295 Eigenvalues --- 0.73515 1.01858 1.28966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.38194304D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14595 0.05868 0.24660 0.17605 0.37271 Iteration 1 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82941 0.00000 0.00000 0.00000 0.00000 2.82941 D74 -0.31147 0.00000 0.00000 0.00000 0.00000 -0.31147 D75 -0.32532 0.00000 0.00000 0.00000 0.00000 -0.32532 D76 2.81698 0.00000 0.00000 0.00000 0.00000 2.81698 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.428426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988503 7.925171 6.666754 2 9 0 -2.032093 10.800154 2.837376 3 9 0 2.387645 9.510141 -0.021457 4 8 0 1.075916 8.398692 4.442609 5 7 0 1.120325 11.153821 5.092949 6 7 0 2.125788 10.890942 5.957506 7 7 0 2.739723 12.499704 4.489651 8 7 0 -0.505159 7.357798 6.483469 9 7 0 3.779314 4.284782 11.994629 10 6 0 3.068366 11.722565 5.555557 11 6 0 1.508201 12.107777 4.225957 12 6 0 -0.107258 10.392677 5.135211 13 6 0 -0.066056 9.168018 4.179965 14 6 0 -1.360495 8.308928 4.362931 15 6 0 -1.357672 7.090941 3.428097 16 6 0 -1.491114 7.853081 5.792522 17 6 0 -2.205362 7.240715 8.035378 18 6 0 -0.886387 7.012511 7.763409 19 6 0 2.993011 4.750008 11.280900 20 6 0 0.113071 6.438018 8.683201 21 6 0 -0.104027 6.415771 10.065688 22 6 0 0.834634 5.860883 10.920556 23 6 0 2.016607 5.324461 10.398239 24 6 0 2.249140 5.351208 9.019386 25 6 0 1.301612 5.904904 8.172554 26 6 0 0.048616 9.657474 2.738920 27 6 0 1.174555 9.344559 1.979867 28 6 0 1.292230 9.826368 0.686059 29 6 0 0.322377 10.622769 0.099416 30 6 0 -0.806473 10.941932 0.845702 31 6 0 -0.921984 10.458227 2.137359 32 1 0 4.026176 11.775216 6.052845 33 1 0 0.868644 12.478519 3.437744 34 1 0 0.945603 7.984818 5.312580 35 1 0 -2.220455 8.939504 4.125042 36 1 0 -2.753212 7.027932 8.941052 37 1 0 -1.004617 6.851816 10.484432 38 1 0 0.662294 5.848880 11.990682 39 1 0 3.167250 4.937586 8.618019 40 1 0 1.476116 5.923199 7.103261 41 1 0 1.956082 8.733260 2.410518 42 1 0 0.450907 10.982987 -0.913989 43 1 0 -1.596986 11.561108 0.438680 44 1 0 -0.943551 11.046098 4.882734 45 1 0 -0.223653 10.055658 6.165875 46 1 0 -0.469839 6.482157 3.610078 47 1 0 -2.246581 6.478264 3.596304 48 1 0 -1.352086 7.411007 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657311 4.243055 4.783706 0.000000 5 N 5.457427 3.892355 5.519505 2.831192 0.000000 6 N 5.954393 5.199176 6.141920 3.099750 1.351858 7 N 7.647137 5.328105 5.423241 4.425919 2.190393 8 N 2.553919 5.241693 7.437403 2.783589 4.357239 9 N 9.351044 12.652186 13.176777 9.014744 10.093914 10 C 7.234682 5.852695 6.038319 4.031952 2.081428 11 C 6.608481 4.021407 5.055854 3.740470 1.346164 12 C 4.090940 3.025074 5.796088 2.419829 1.445020 13 C 4.033545 2.886471 4.877463 1.401765 2.486856 14 C 2.846978 2.997427 5.891886 2.439366 3.844582 15 C 3.720813 3.816027 5.637318 2.943094 5.041745 16 C 1.735411 4.208419 7.182825 2.951203 4.266602 17 C 1.718988 6.302290 9.547701 5.001568 5.918655 18 C 2.540568 6.318598 8.806905 4.098761 5.320591 19 C 8.194541 11.539022 12.278787 7.984383 9.099808 20 C 3.987160 7.602870 9.506982 4.770109 6.011927 21 C 4.706510 8.671145 10.841312 6.078097 6.976839 22 C 6.080501 9.897087 11.638582 6.961501 7.877678 23 C 6.763046 10.175551 11.235108 6.767963 7.932897 24 C 6.292302 9.286400 9.952525 5.622321 7.096580 25 C 4.975339 7.971273 9.017706 4.492483 6.088346 26 C 5.258597 2.375871 3.621111 2.354238 2.988155 27 C 6.427490 3.624454 2.346125 2.639980 3.601063 28 C 7.596574 4.077689 1.341832 4.024514 4.605688 29 C 7.833829 3.615441 2.349018 4.937374 5.084694 30 C 6.909902 2.342864 3.606159 4.790532 4.668678 31 C 5.585901 1.356201 4.063618 3.680688 3.659288 32 H 8.025300 6.927670 6.686740 4.764221 3.122740 33 H 6.785062 3.404648 4.804655 4.206864 2.134918 34 H 4.161073 4.787424 5.732194 0.972174 3.181406 35 H 2.842371 2.270591 6.225244 3.355502 4.123209 36 H 2.456182 7.211417 10.626210 6.064420 6.843620 37 H 4.434248 8.667327 11.355520 6.574577 7.217389 38 H 6.781114 10.749784 12.675691 7.977846 8.713834 39 H 7.115222 9.737490 9.805947 5.812657 7.433545 40 H 4.912356 7.368175 8.028614 3.656131 5.614922 41 H 6.574000 4.512183 2.589265 2.239648 3.708509 42 H 8.868339 4.502383 2.591688 5.980164 6.046537 43 H 7.344744 2.553842 4.505050 5.759924 5.404802 44 H 4.135788 2.330001 6.124306 3.358677 2.077349 45 H 3.526223 3.860523 6.737919 2.721040 2.040443 46 H 4.215356 4.656480 5.524668 2.599149 5.152861 47 H 3.474428 4.393258 6.614871 3.929792 5.952885 48 H 4.613720 3.486332 4.917004 3.333113 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398732 0.000000 9 N 9.100678 11.175437 7.627124 0.000000 10 C 1.319702 1.359452 5.716843 9.863453 0.000000 11 C 2.204624 1.319010 5.631366 11.256530 2.085748 12 C 2.431240 3.600223 3.344641 9.973136 3.468411 13 C 3.306402 4.366741 2.962404 9.985080 4.271131 14 C 4.622081 5.864337 2.476476 10.042619 5.717524 15 C 5.742161 6.868061 3.183283 10.375385 6.750396 16 C 4.726287 6.417831 1.301853 8.886861 5.984807 17 C 6.033288 8.042574 2.304955 7.760770 7.351782 18 C 5.232275 7.346798 1.379421 6.863855 6.534469 19 C 8.173228 10.307425 6.484836 1.159361 9.022293 20 C 5.595442 7.824909 2.463133 5.389185 6.814863 21 C 6.471197 8.728880 3.725670 4.831383 7.652935 22 C 7.183344 9.437153 4.870682 3.508399 8.254217 23 C 7.121638 9.323005 5.081258 2.595482 8.092805 24 C 6.330795 8.477037 4.247757 3.511519 7.298180 25 C 5.517814 7.689169 2.868506 4.834466 6.619310 26 C 4.024349 4.287818 4.429089 11.333670 4.617027 27 C 4.372386 4.324778 5.201067 11.518749 4.693293 28 C 5.442085 4.869216 6.552435 12.836608 5.519260 29 C 6.135261 5.351692 7.218101 13.914617 6.206407 30 C 5.893327 5.317943 6.687393 13.771189 6.148700 31 C 4.906086 4.807182 5.354912 12.545094 5.404214 32 H 2.098215 2.150214 6.342871 9.564117 1.080494 33 H 3.232649 2.146600 6.114374 12.199574 3.145692 34 H 3.202237 4.927502 1.966938 8.146776 4.305335 35 H 5.104495 6.116480 3.317562 10.935907 6.145196 36 H 6.901379 8.940223 3.346979 7.715121 8.209259 37 H 6.826934 9.047437 4.063641 5.635277 8.037860 38 H 7.997713 10.237902 5.828308 3.487439 9.038816 39 H 6.603439 8.626229 4.888795 3.493175 7.444755 40 H 5.139387 7.188747 2.523423 5.649302 6.209935 41 H 4.155179 4.372983 4.953639 10.722328 4.479329 42 H 7.073270 6.061223 8.293277 14.919003 7.018055 43 H 6.690711 6.008192 7.443076 14.676153 6.926328 44 H 3.255772 3.979195 4.044515 10.890357 4.123806 45 H 2.502197 4.191025 2.731036 9.126945 3.740115 46 H 5.628951 6.876468 3.004059 9.653210 6.615563 47 H 6.645646 7.868865 3.484516 10.566676 7.719458 48 H 6.080899 6.860946 4.186630 11.334623 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335053 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832534 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965917 2.521941 1.506184 2.487805 17 C 7.210446 4.769473 4.811999 3.916855 4.687009 18 C 6.649011 4.352010 4.261481 3.669976 4.361558 19 C 10.301148 8.900611 8.905053 8.915000 9.277657 20 C 7.345719 5.317529 5.269167 4.933198 5.495954 21 C 8.312682 6.334462 6.497541 6.138746 6.788600 22 C 9.181233 7.409085 7.562007 7.335800 7.902923 23 C 9.185255 7.609013 7.601141 7.532384 7.942864 24 C 8.317282 6.786445 6.583932 6.592431 6.877374 25 C 7.354858 5.599150 5.334716 5.232530 5.566718 26 C 3.216466 2.511380 1.526214 2.538027 3.006610 27 C 3.576537 3.563396 2.531939 3.630152 3.686236 28 C 4.216911 4.698321 3.806014 4.781104 4.692901 29 C 4.543101 5.059323 4.349490 5.134537 5.135804 30 C 4.259464 4.380693 3.848675 4.428380 4.669338 31 C 3.604033 3.107280 2.563102 3.124891 3.632416 32 H 3.128629 4.454070 5.201107 6.624740 7.603785 33 H 1.080631 2.860859 3.519087 4.817730 5.829458 34 H 4.300704 2.633963 1.925157 2.514949 3.107309 35 H 4.893977 2.756403 2.167181 1.092588 2.155763 36 H 8.136129 5.727741 5.871007 4.953767 5.687194 37 H 8.550315 6.477432 6.781739 6.302587 7.069207 38 H 10.009011 8.260496 8.517891 8.265960 8.884865 39 H 8.570548 7.253301 6.931604 7.069101 7.214371 40 H 6.821211 5.133861 4.631717 4.609498 4.785478 41 H 3.857950 3.799340 2.721948 3.871906 3.835837 42 H 5.366755 6.103510 5.432286 6.186893 6.105137 43 H 4.927930 5.063785 4.697642 5.102190 5.382962 44 H 2.751292 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180958 2.755736 4.191775 46 H 5.994961 4.213036 2.775187 2.167291 1.091779 47 H 6.796048 4.718853 3.511428 2.173522 1.092623 48 H 5.799538 4.243881 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596087 2.537544 1.474781 4.229830 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937722 3.764166 2.455449 2.420117 25 C 4.154427 3.755273 2.486270 3.722422 1.399143 26 C 3.866664 6.242885 5.754611 10.281931 6.760439 27 C 4.885349 7.247014 6.567746 10.532136 7.383050 28 C 6.141403 8.539979 7.921681 11.870667 8.765022 29 C 6.585694 8.989284 8.557561 12.909189 9.551822 30 C 5.872032 8.206542 7.956218 12.714926 9.086099 31 C 4.524479 6.840034 6.597474 11.468011 7.751224 32 H 6.774319 7.957650 7.052848 8.817796 7.121576 33 H 5.701589 7.617240 7.188098 11.214184 8.035756 34 H 2.487023 4.230354 3.210627 7.090607 3.800893 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822160 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019697 2.683993 4.596739 2.149219 41 H 4.908750 7.154324 6.300321 9.778813 6.929024 42 H 7.651474 10.057412 9.635884 13.929380 10.624356 43 H 6.513393 8.760464 8.651377 13.601944 9.856088 44 H 3.364951 5.100222 4.956952 9.801723 6.065839 45 H 2.568500 3.917411 3.500295 8.041164 4.420139 46 H 2.772273 4.813599 4.207724 8.592623 5.106693 47 H 2.698931 4.504266 4.415915 9.460085 5.607682 48 H 3.440136 5.718222 5.414469 10.252813 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013331 9.053789 9.017381 7.926568 6.721321 27 C 8.694428 9.601431 9.366922 8.164338 7.084966 28 C 10.077656 10.985417 10.729320 9.507211 8.451365 29 C 10.826228 11.833640 11.705051 10.538863 9.401739 30 C 10.295033 11.402323 11.435765 10.363497 9.137748 31 C 8.936941 10.068060 10.160364 9.137831 7.880400 32 H 7.866711 8.298186 8.033246 7.295622 6.810064 33 H 9.035079 9.989332 10.047231 9.157459 8.112848 34 H 5.114261 5.997734 5.838533 4.730277 3.554186 35 H 6.792627 8.061668 8.388935 7.537092 6.164099 36 H 2.942402 4.260643 5.270330 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143893 1.083593 41 H 8.259324 9.051461 8.684887 7.429757 6.452053 42 H 11.904651 12.901149 12.745071 11.559520 10.443940 43 H 11.017382 12.176825 12.294170 11.268720 10.010360 44 H 7.000553 8.154979 8.480593 7.728967 6.503502 45 H 5.335881 6.428305 6.731708 6.032336 4.856125 46 H 6.466307 7.451894 7.321325 6.158937 4.928230 47 H 6.815231 7.969925 8.110016 7.133834 5.818976 48 H 7.846045 8.947726 8.940577 7.825813 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593560 5.534346 6.330470 7.105602 7.152845 33 H 3.019784 3.469970 3.845139 3.858322 3.447579 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754178 4.036327 4.995206 5.050251 4.094280 36 H 7.295970 8.321792 9.609462 10.027792 9.200211 37 H 8.305057 9.126346 10.494359 11.127872 10.472508 38 H 10.023826 10.615960 12.000488 12.818258 12.341273 39 H 8.158862 8.213240 9.504308 10.629261 10.594883 40 H 5.918618 6.168129 7.513256 8.512985 8.339960 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975959 4.909026 4.966076 4.040702 45 H 3.460737 4.470270 5.690242 6.117327 5.424887 46 H 3.333220 3.681707 4.778967 5.486075 5.257822 47 H 4.013778 4.746861 5.674726 6.000391 5.437284 48 H 2.671091 3.207125 3.963396 4.282217 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445911 0.000000 33 H 2.996486 4.159736 0.000000 34 H 4.437078 4.940145 4.869731 0.000000 35 H 2.818409 7.125875 4.747583 3.513630 0.000000 36 H 7.836489 8.765760 8.550623 5.269029 5.208829 37 H 9.093220 8.317915 9.210033 5.642260 6.802834 38 H 10.992906 9.038533 10.823468 7.017089 8.929193 39 H 9.444483 7.353302 9.433160 5.014705 8.076482 40 H 7.139856 6.469334 7.535069 2.781772 5.624280 41 H 3.366510 5.177386 4.032949 3.162784 4.519468 42 H 3.386875 7.870638 4.620465 6.928485 6.058368 43 H 2.134827 7.948877 3.989406 6.558163 4.566265 44 H 2.807694 5.157418 2.724680 3.622858 2.577270 45 H 4.108366 4.585925 3.808684 2.526588 3.065619 46 H 4.264091 7.361911 6.146349 2.675815 3.060784 47 H 4.441079 8.569701 6.762606 3.924965 2.517528 48 H 3.087271 7.838005 5.632250 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475047 0.000000 41 H 8.230035 8.803048 10.088264 7.376119 5.490778 42 H 11.091919 12.211024 13.890078 11.609676 9.535660 43 H 9.704477 11.110601 13.083678 11.552946 9.254545 44 H 5.990866 6.998196 8.950571 8.256207 6.085197 45 H 4.823629 5.433639 7.239493 6.611043 4.565646 46 H 5.825028 6.905025 8.480406 6.379153 4.037512 47 H 5.396771 7.009160 8.906360 7.543267 5.144445 48 H 6.716264 8.127397 9.939378 8.087546 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962424 4.521264 0.000000 45 H 4.539018 7.172130 6.078913 1.773605 0.000000 46 H 3.520157 6.447669 6.092944 4.761682 4.400297 47 H 4.914619 6.921829 6.018959 4.921168 4.846925 48 H 3.562730 5.185061 4.589835 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988229177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563729642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000002 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1400 188. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2607 2487. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000179 0.000000060 0.000000079 2 9 0.000000184 0.000000934 0.000000657 3 9 -0.000000186 0.000000819 0.000000023 4 8 -0.000000002 0.000000170 -0.000000096 5 7 0.000000535 -0.000000105 0.000000394 6 7 0.000000289 -0.000000327 0.000000270 7 7 0.000000467 0.000000073 0.000000688 8 7 -0.000000066 -0.000000144 -0.000000327 9 7 -0.000000291 -0.000001805 -0.000001182 10 6 0.000000366 -0.000000357 0.000000730 11 6 0.000000182 -0.000000107 0.000000745 12 6 0.000000276 0.000000147 0.000000405 13 6 -0.000000046 0.000000357 0.000000168 14 6 -0.000000031 0.000000487 0.000000095 15 6 -0.000000357 0.000000634 -0.000000200 16 6 -0.000000228 0.000000320 -0.000000203 17 6 -0.000000041 -0.000000165 -0.000000099 18 6 -0.000000241 -0.000000367 0.000000035 19 6 0.000000368 -0.000001879 -0.000000527 20 6 -0.000000112 -0.000000674 -0.000000388 21 6 -0.000000035 -0.000000911 -0.000000497 22 6 -0.000000327 -0.000001054 -0.000000543 23 6 -0.000000342 -0.000001180 -0.000000951 24 6 -0.000000179 -0.000001010 -0.000001094 25 6 -0.000000255 -0.000000682 -0.000000591 26 6 0.000000044 0.000000639 0.000000233 27 6 -0.000000138 0.000000561 0.000000077 28 6 -0.000000233 0.000000933 0.000000276 29 6 0.000000039 0.000001178 0.000000450 30 6 0.000000106 0.000001203 0.000000573 31 6 0.000000044 0.000000859 0.000000501 32 1 0.000000545 -0.000000583 0.000000534 33 1 0.000000452 0.000000341 0.000000833 34 1 -0.000000096 -0.000000101 -0.000000103 35 1 0.000000001 0.000000632 0.000000262 36 1 0.000000060 -0.000000325 -0.000000201 37 1 0.000000099 -0.000000911 -0.000000284 38 1 0.000000049 -0.000001450 -0.000000537 39 1 -0.000000225 -0.000001103 -0.000000929 40 1 -0.000000239 -0.000000528 -0.000000688 41 1 -0.000000175 0.000000398 -0.000000066 42 1 -0.000000045 0.000001353 0.000000537 43 1 0.000000131 0.000001369 0.000000774 44 1 0.000000296 0.000000249 0.000000651 45 1 0.000000267 -0.000000045 0.000000353 46 1 -0.000000379 0.000000490 -0.000000396 47 1 -0.000000393 0.000000727 -0.000000300 48 1 -0.000000322 0.000000881 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001879 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000823 RMS 0.000000108 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 9.28D-11 DEPred=-6.43D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00030 0.00249 0.00497 0.00803 0.01153 Eigenvalues --- 0.01180 0.01509 0.01585 0.01725 0.01836 Eigenvalues --- 0.01890 0.01959 0.02043 0.02103 0.02126 Eigenvalues --- 0.02152 0.02162 0.02175 0.02190 0.02212 Eigenvalues --- 0.02218 0.02236 0.02243 0.02259 0.02271 Eigenvalues --- 0.02359 0.02394 0.02514 0.02597 0.02680 Eigenvalues --- 0.02892 0.03798 0.03908 0.04510 0.05066 Eigenvalues --- 0.05355 0.05524 0.05619 0.05986 0.06047 Eigenvalues --- 0.06228 0.06469 0.07029 0.08024 0.08381 Eigenvalues --- 0.08624 0.09021 0.09854 0.10650 0.12367 Eigenvalues --- 0.14425 0.14706 0.15448 0.15648 0.15734 Eigenvalues --- 0.15961 0.15994 0.16006 0.16014 0.16029 Eigenvalues --- 0.16040 0.16075 0.16179 0.16968 0.18363 Eigenvalues --- 0.18831 0.20749 0.21749 0.21963 0.22520 Eigenvalues --- 0.23026 0.23370 0.23757 0.23941 0.24085 Eigenvalues --- 0.24390 0.24818 0.24977 0.25116 0.25670 Eigenvalues --- 0.26127 0.26230 0.26861 0.28048 0.28392 Eigenvalues --- 0.29188 0.30006 0.30623 0.32019 0.32879 Eigenvalues --- 0.33221 0.34251 0.34452 0.34612 0.34662 Eigenvalues --- 0.34737 0.35041 0.35380 0.35401 0.35499 Eigenvalues --- 0.35551 0.35579 0.35627 0.35724 0.35848 Eigenvalues --- 0.36093 0.36138 0.36570 0.38516 0.39215 Eigenvalues --- 0.39901 0.41149 0.42620 0.42984 0.43327 Eigenvalues --- 0.44182 0.45310 0.46108 0.46282 0.46974 Eigenvalues --- 0.47067 0.47384 0.47954 0.48106 0.48609 Eigenvalues --- 0.50024 0.51723 0.52233 0.52885 0.54049 Eigenvalues --- 0.54652 0.55498 0.58919 0.61713 0.63560 Eigenvalues --- 0.67283 1.27457 1.60429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-5.04263172D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.74828 0.88337 0.05708 -0.33836 -0.35037 Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00001 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55465 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60674 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64294 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01128 A10 2.12195 0.00000 0.00000 0.00001 0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92923 A23 1.86681 0.00000 0.00000 -0.00001 -0.00001 1.86680 A24 1.91667 0.00000 0.00000 0.00000 0.00001 1.91668 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 0.00001 0.00001 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 -0.00001 -0.00001 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92020 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00001 0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 -0.00001 -0.00001 1.98439 A40 2.14171 0.00000 0.00000 0.00001 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2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09382 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 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-0.00870 D124 -3.13967 0.00000 0.00000 0.00001 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.416805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988519 7.925173 6.666765 2 9 0 -2.032087 10.800147 2.837358 3 9 0 2.387692 9.510135 -0.021409 4 8 0 1.075916 8.398701 4.442638 5 7 0 1.120302 11.153847 5.092933 6 7 0 2.125777 10.890991 5.957486 7 7 0 2.739681 12.499731 4.489594 8 7 0 -0.505184 7.357789 6.483481 9 7 0 3.779340 4.284750 11.994578 10 6 0 3.068346 11.722617 5.555517 11 6 0 1.508158 12.107789 4.225925 12 6 0 -0.107270 10.392684 5.135216 13 6 0 -0.066062 9.168019 4.179982 14 6 0 -1.360502 8.308924 4.362940 15 6 0 -1.357669 7.090934 3.428108 16 6 0 -1.491134 7.853078 5.792529 17 6 0 -2.205382 7.240730 8.035395 18 6 0 -0.886411 7.012513 7.763428 19 6 0 2.993031 4.749980 11.280859 20 6 0 0.113056 6.438014 8.683209 21 6 0 -0.104013 6.415783 10.065701 22 6 0 0.834660 5.860893 10.920554 23 6 0 2.016612 5.324443 10.398213 24 6 0 2.249115 5.351168 9.019353 25 6 0 1.301580 5.904876 8.172540 26 6 0 0.048623 9.657463 2.738934 27 6 0 1.174572 9.344546 1.979894 28 6 0 1.292266 9.826362 0.686092 29 6 0 0.322429 10.622771 0.099437 30 6 0 -0.806433 10.941930 0.845704 31 6 0 -0.921968 10.458217 2.137357 32 1 0 4.026165 11.775285 6.052790 33 1 0 0.868597 12.478510 3.437710 34 1 0 0.945596 7.984827 5.312607 35 1 0 -2.220466 8.939493 4.125046 36 1 0 -2.753230 7.027956 8.941071 37 1 0 -1.004582 6.851849 10.484465 38 1 0 0.662345 5.848909 11.990684 39 1 0 3.167208 4.937521 8.617970 40 1 0 1.476059 5.923151 7.103241 41 1 0 1.956091 8.733245 2.410557 42 1 0 0.450976 10.982995 -0.913962 43 1 0 -1.596939 11.561110 0.438674 44 1 0 -0.943583 11.046085 4.882753 45 1 0 -0.223642 10.055672 6.165884 46 1 0 -0.469826 6.482164 3.610087 47 1 0 -2.246568 6.478243 3.596319 48 1 0 -1.352090 7.410994 2.383750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883093 0.000000 3 F 8.726249 5.419513 0.000000 4 O 4.657318 4.243059 4.783697 0.000000 5 N 5.457444 3.892336 5.519471 2.831199 0.000000 6 N 5.954425 5.199162 6.141868 3.099755 1.351860 7 N 7.647152 5.328061 5.423166 4.425920 2.190390 8 N 2.553913 5.241704 7.437400 2.783598 4.357280 9 N 9.351053 12.652183 13.176694 9.014704 10.093943 10 C 7.234713 5.852671 6.038251 4.031959 2.081432 11 C 6.608485 4.021365 5.055813 3.740472 1.346157 12 C 4.090948 3.025078 5.796077 2.419827 1.445023 13 C 4.033548 2.886475 4.877463 1.401767 2.486856 14 C 2.846984 2.997435 5.891891 2.439374 3.844589 15 C 3.720824 3.816030 5.637324 2.943104 5.041750 16 C 1.735410 4.208430 7.182828 2.951214 4.266628 17 C 1.718987 6.302306 9.547703 5.001572 5.918678 18 C 2.540566 6.318616 8.806904 4.098767 5.320629 19 C 8.194550 11.539022 12.278712 7.984345 9.099838 20 C 3.987162 7.602882 9.506959 4.770099 6.011964 21 C 4.706527 8.671162 10.841282 6.078078 6.976863 22 C 6.080515 9.897096 11.638532 6.961470 7.877697 23 C 6.763050 10.175550 11.235046 6.767928 7.932927 24 C 6.292296 9.286394 9.952466 5.622293 7.096625 25 C 4.975330 7.971271 9.017668 4.492466 6.088394 26 C 5.258605 2.375872 3.621111 2.354235 2.988139 27 C 6.427496 3.624455 2.346124 2.639974 3.601045 28 C 7.596584 4.077686 1.341833 4.024507 4.605652 29 C 7.833850 3.615441 2.349016 4.937370 5.084647 30 C 6.909926 2.342865 3.606155 4.790531 4.668636 31 C 5.585918 1.356201 4.063616 3.680688 3.659262 32 H 8.025343 6.927649 6.686658 4.764230 3.122748 33 H 6.785058 3.404598 4.804623 4.206864 2.134912 34 H 4.161077 4.787429 5.732184 0.972174 3.181425 35 H 2.842373 2.270608 6.225259 3.355511 4.123215 36 H 2.456181 7.211434 10.626210 6.064421 6.843639 37 H 4.434283 8.667356 11.355501 6.574565 7.217406 38 H 6.781135 10.749795 12.675638 7.977812 8.713844 39 H 7.115212 9.737479 9.805881 5.812629 7.433600 40 H 4.912338 7.368170 8.028584 3.656128 5.614987 41 H 6.573999 4.512184 2.589266 2.239638 3.708503 42 H 8.868361 4.502381 2.591686 5.980158 6.046484 43 H 7.344770 2.553841 4.505048 5.759922 5.404756 44 H 4.135765 2.330014 6.124324 3.358678 2.077357 45 H 3.526252 3.860544 6.737899 2.721026 2.040441 46 H 4.215373 4.656473 5.524652 2.599148 5.152860 47 H 3.474441 4.393276 6.614884 3.929798 5.952893 48 H 4.613729 3.486332 4.917027 3.333136 5.240357 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436457 6.398774 0.000000 9 N 9.100723 11.175490 7.627117 0.000000 10 C 1.319703 1.359456 5.716901 9.863512 0.000000 11 C 2.204621 1.319011 5.631395 11.256561 2.085752 12 C 2.431242 3.600223 3.344659 9.973136 3.468416 13 C 3.306404 4.366733 2.962409 9.985055 4.271134 14 C 4.622098 5.864333 2.476473 10.042602 5.717538 15 C 5.742176 6.868050 3.183276 10.375353 6.750405 16 C 4.726328 6.417852 1.301853 8.886859 5.984845 17 C 6.033328 8.042602 2.304954 7.760789 7.351823 18 C 5.232332 7.346842 1.379425 6.863858 6.534527 19 C 8.173276 10.307478 6.484830 1.159360 9.022354 20 C 5.595500 7.824959 2.463131 5.389188 6.814926 21 C 6.471235 8.728916 3.725670 4.831387 7.652980 22 C 7.183377 9.437188 4.870677 3.508404 8.254258 23 C 7.121688 9.323056 5.081249 2.595486 8.092866 24 C 6.330867 8.477106 4.247746 3.511524 7.298264 25 C 5.517890 7.689235 2.868497 4.834468 6.619394 26 C 4.024331 4.287784 4.429090 11.333633 4.617005 27 C 4.372359 4.324737 5.201065 11.518691 4.693260 28 C 5.442037 4.869141 6.552434 12.836543 5.519198 29 C 6.135205 5.351594 7.218106 13.914564 6.206330 30 C 5.893281 5.317857 6.687402 13.771156 6.148636 31 C 4.906060 4.807127 5.354918 12.545070 5.404177 32 H 2.098222 2.150220 6.342941 9.564198 1.080496 33 H 3.232644 2.146595 6.114391 12.199595 3.145693 34 H 3.202262 4.927519 1.966948 8.146742 4.305362 35 H 5.104509 6.116473 3.317558 10.935897 6.145206 36 H 6.901415 8.940248 3.346976 7.715151 8.209297 37 H 6.826959 9.047462 4.063650 5.635277 8.037889 38 H 7.997732 10.237926 5.828305 3.487444 9.038842 39 H 6.603526 8.626313 4.888783 3.493179 7.444858 40 H 5.139487 7.188831 2.523413 5.649304 6.210043 41 H 4.155161 4.372965 4.953631 10.722257 4.479311 42 H 7.073204 6.061111 8.293282 14.918944 7.017965 43 H 6.690662 6.008097 7.443085 14.676127 6.926258 44 H 3.255776 3.979208 4.044508 10.890349 4.123819 45 H 2.502191 4.191021 2.731063 9.126942 3.740112 46 H 5.628960 6.876451 3.004057 9.653172 6.615565 47 H 6.645664 7.868858 3.484497 10.566633 7.719471 48 H 6.080914 6.860933 4.186630 11.334592 6.941934 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335046 1.553697 0.000000 14 C 4.762285 2.551285 1.564318 0.000000 15 C 5.832522 3.921641 2.558876 1.535389 0.000000 16 C 5.436227 2.965930 2.521945 1.506183 2.487804 17 C 7.210458 4.769479 4.812000 3.916860 4.687020 18 C 6.649039 4.352024 4.261485 3.669981 4.361564 19 C 10.301179 8.900613 8.905030 8.914983 9.277627 20 C 7.345750 5.317539 5.269161 4.933194 5.495947 21 C 8.312701 6.334464 6.497532 6.138748 6.788603 22 C 9.181250 7.409082 7.561989 7.335795 7.902914 23 C 9.185285 7.609014 7.601119 7.532367 7.942836 24 C 8.317325 6.786454 6.583912 6.592408 6.877332 25 C 7.354901 5.599162 5.334703 5.232511 5.566684 26 C 3.216440 2.511378 1.526214 2.538028 3.006608 27 C 3.576514 3.563393 2.531940 3.630154 3.686235 28 C 4.216864 4.698310 3.806013 4.781109 4.692906 29 C 4.543032 5.059313 4.349491 5.134549 5.135820 30 C 4.259396 4.380686 3.848678 4.428393 4.669351 31 C 3.603986 3.107279 2.563104 3.124899 3.632418 32 H 3.128635 4.454079 5.201113 6.624760 7.603800 33 H 1.080628 2.860858 3.519077 4.817715 5.829436 34 H 4.300717 2.633964 1.925158 2.514954 3.107316 35 H 4.893967 2.756412 2.167187 1.092588 2.155763 36 H 8.136137 5.727742 5.871005 4.953771 5.687206 37 H 8.550327 6.477434 6.781738 6.302604 7.069230 38 H 10.009019 8.260487 8.517871 8.265958 8.884864 39 H 8.570603 7.253315 6.931585 7.069073 7.214317 40 H 6.821270 5.133886 4.631711 4.609473 4.785430 41 H 3.857947 3.799337 2.721947 3.871903 3.835831 42 H 5.366678 6.103495 5.432286 6.186906 6.105154 43 H 4.927855 5.063777 4.697644 5.102203 5.382976 44 H 2.751304 1.090912 2.188850 2.817104 4.234463 45 H 3.312666 1.090595 2.180955 2.755755 4.191791 46 H 5.994942 4.213031 2.775179 2.167289 1.091780 47 H 6.796040 4.718861 3.511433 2.173525 1.092624 48 H 5.799527 4.243891 2.822668 2.173371 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432194 0.000000 18 C 2.226361 1.365919 0.000000 19 C 7.736841 6.615161 5.704511 0.000000 20 C 3.596090 2.537552 1.474781 4.229834 0.000000 21 C 4.716982 3.036186 2.503736 3.720644 1.399606 22 C 5.972834 4.412475 3.775679 2.454081 2.420638 23 C 6.317484 5.203874 4.268398 1.436128 2.793708 24 C 5.537275 4.937729 3.764165 2.455453 2.420119 25 C 4.154418 3.755275 2.486269 3.722424 1.399145 26 C 3.866666 6.242887 5.754615 10.281897 6.760430 27 C 4.885351 7.247015 6.567746 10.532083 7.383033 28 C 6.141406 8.539982 7.921683 11.870608 8.765005 29 C 6.585705 8.989297 8.557570 12.909143 9.551815 30 C 5.872044 8.206558 7.956231 12.714898 9.086099 31 C 4.524487 6.840046 6.597485 11.467990 7.751225 32 H 6.774367 7.957707 7.052920 8.817879 7.121657 33 H 5.701590 7.617243 7.188116 11.214204 8.035776 34 H 2.487034 4.230356 3.210633 7.090575 3.800883 35 H 2.119604 4.263432 4.327907 9.794806 5.699085 36 H 3.490992 1.079657 2.207282 6.609334 2.937706 37 H 4.822184 2.755194 2.728337 4.586175 2.159838 38 H 6.860852 5.079895 4.649980 2.672749 3.404138 39 H 6.179299 5.874426 4.633320 2.675162 3.403466 40 H 3.774496 4.019693 2.683993 4.596741 2.149223 41 H 4.908747 7.154318 6.300314 9.778748 6.928999 42 H 7.651484 10.057424 9.635893 13.929328 10.624346 43 H 6.513406 8.760483 8.651393 13.601922 9.856092 44 H 3.364936 5.100197 4.956940 9.801715 6.065828 45 H 2.568531 3.917430 3.500317 8.041164 4.420151 46 H 2.772279 4.813619 4.207737 8.592589 5.106689 47 H 2.698924 4.504274 4.415911 9.460045 5.607664 48 H 3.440138 5.718233 5.414478 10.252785 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408037 1.399154 0.000000 24 C 2.786658 2.423854 1.398581 0.000000 25 C 2.412629 2.787746 2.408692 1.386185 0.000000 26 C 8.013320 9.053767 9.017351 7.926538 6.721301 27 C 8.694406 9.601394 9.366876 8.164293 7.084936 28 C 10.077634 10.985378 10.729271 9.507163 8.451333 29 C 10.826218 11.833613 11.705013 10.538824 9.401715 30 C 10.295035 11.402311 11.435741 10.363471 9.137732 31 C 8.936943 10.068051 10.160346 9.137810 7.880387 32 H 7.866771 8.298244 8.033329 7.295731 6.810170 33 H 9.035092 9.989342 10.047250 9.157487 8.112875 34 H 5.114243 5.997705 5.838503 4.730252 3.554172 35 H 6.792633 8.061668 8.388924 7.537073 6.164082 36 H 2.942431 4.260673 5.270353 5.276477 4.277082 37 H 1.084685 2.134239 3.386447 3.871066 3.400021 38 H 2.148072 1.083981 2.155242 3.405055 3.871690 39 H 3.870668 3.405186 2.154727 1.084023 2.148197 40 H 3.393447 3.871323 3.392270 2.143890 1.083594 41 H 8.259291 9.051412 8.684829 7.429703 6.452015 42 H 11.904639 12.901120 12.745028 11.559477 10.443913 43 H 11.017389 12.176819 12.294153 11.268698 10.010348 44 H 7.000537 8.154961 8.480581 7.728962 6.503497 45 H 5.335885 6.428300 6.731707 6.032343 4.856138 46 H 6.466311 7.451884 7.321295 6.158892 4.928196 47 H 6.815229 7.969912 8.109977 7.133776 5.818926 48 H 7.846050 8.947720 8.940552 7.825777 6.543732 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406103 1.385612 0.000000 29 C 2.823779 2.428194 1.385285 0.000000 30 C 2.442395 2.786109 2.382122 1.390361 0.000000 31 C 1.394685 2.379188 2.721808 2.393474 1.384086 32 H 5.593537 5.534308 6.330399 7.105516 7.152778 33 H 3.019760 3.469953 3.845098 3.858255 3.447505 34 H 3.197822 3.606694 4.991600 5.875732 5.636247 35 H 2.754188 4.036338 4.995220 5.050274 4.094304 36 H 7.295971 8.321790 9.609463 10.027804 9.200227 37 H 8.305057 9.126334 10.494349 11.127875 10.472523 38 H 10.023803 10.615921 12.000447 12.818231 12.341262 39 H 8.158829 8.213191 9.504254 10.629215 10.594850 40 H 5.918601 6.168105 7.513231 8.512964 8.339945 41 H 2.144864 1.081634 2.146939 3.403003 3.867634 42 H 3.906734 3.403309 2.146099 1.083173 2.163143 43 H 3.409243 3.869080 3.379063 2.163223 1.083493 44 H 2.740202 3.975978 4.909043 4.966094 4.040720 45 H 3.460736 4.470259 5.690227 6.117318 5.424889 46 H 3.333200 3.681685 4.778951 5.486069 5.257816 47 H 4.013783 4.746864 5.674739 6.000419 5.437313 48 H 2.671100 3.207139 3.963415 4.282243 3.889838 31 32 33 34 35 31 C 0.000000 32 H 6.445875 0.000000 33 H 2.996435 4.159737 0.000000 34 H 4.437078 4.940177 4.869738 0.000000 35 H 2.818426 7.125891 4.747565 3.513636 0.000000 36 H 7.836500 8.765814 8.550622 5.269028 5.208829 37 H 9.093235 8.317956 9.210042 5.642247 6.802855 38 H 10.992899 9.038574 10.823471 7.017057 8.929198 39 H 9.444457 7.353433 9.433197 5.014684 8.076458 40 H 7.139843 6.469464 7.535108 2.781775 5.624257 41 H 3.366510 5.177362 4.032951 3.162772 4.519473 42 H 3.386874 7.870536 4.620391 6.928479 6.058391 43 H 2.134826 7.948803 3.989323 6.558163 4.566289 44 H 2.807714 5.157433 2.724699 3.622854 2.577262 45 H 4.108374 4.585927 3.808683 2.526578 3.065645 46 H 4.264078 7.361920 6.146320 2.675816 3.060782 47 H 4.441095 8.569719 6.762589 3.924965 2.517536 48 H 3.087277 7.838017 5.632228 3.766543 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338985 0.000000 38 H 4.728261 2.460332 0.000000 39 H 6.286962 4.955027 4.298857 0.000000 40 H 4.741845 4.295200 4.955274 2.475046 0.000000 41 H 8.230026 8.803024 10.088212 7.376062 5.490751 42 H 11.091931 12.211026 13.890047 11.609625 9.535636 43 H 9.704496 11.110623 13.083675 11.552917 9.254531 44 H 5.990837 6.998179 8.950549 8.256209 6.085202 45 H 4.823643 5.433644 7.239484 6.611055 4.565671 46 H 5.825050 6.905049 8.480403 6.379093 4.037461 47 H 5.396783 7.009185 8.906358 7.543193 5.144374 48 H 6.716276 8.127422 9.939378 8.087497 5.699622 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457476 5.962439 4.521279 0.000000 45 H 4.539001 7.172117 6.078916 1.773601 0.000000 46 H 3.520130 6.447664 6.092941 4.761669 4.400303 47 H 4.914612 6.921861 6.018993 4.921164 4.846947 48 H 3.562742 5.185089 4.589851 4.430099 4.751026 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329289 0.0729433 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985533125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561032708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000019 0.000006 -0.000011 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000002491 0.000001920 -0.000000634 2 9 0.000000427 0.000000560 0.000000480 3 9 -0.000000657 0.000000938 0.000000319 4 8 -0.000002183 0.000000451 -0.000000020 5 7 -0.000001552 -0.000004418 0.000004794 6 7 0.000000862 -0.000000149 0.000001248 7 7 0.000001568 -0.000000311 0.000003990 8 7 0.000000466 0.000000300 0.000001461 9 7 0.000000648 -0.000002386 -0.000000577 10 6 -0.000001743 0.000000267 -0.000003550 11 6 0.000005042 0.000002961 -0.000001970 12 6 0.000000567 0.000000365 0.000001553 13 6 0.000000900 -0.000000888 -0.000001303 14 6 -0.000000785 0.000000190 -0.000000480 15 6 0.000000767 0.000000491 -0.000000904 16 6 0.000002678 -0.000001671 0.000003433 17 6 0.000001049 -0.000001040 0.000000208 18 6 0.000002087 0.000000510 -0.000005495 19 6 -0.000003381 0.000000279 -0.000002934 20 6 0.000000445 -0.000001022 -0.000001082 21 6 0.000000152 -0.000000079 -0.000001064 22 6 0.000002447 -0.000003008 -0.000000534 23 6 0.000001281 -0.000001957 0.000000004 24 6 0.000000203 -0.000001083 0.000001851 25 6 -0.000002233 -0.000000652 -0.000001436 26 6 -0.000000607 0.000001393 -0.000001062 27 6 -0.000001532 0.000001108 0.000001434 28 6 0.000002941 -0.000000169 -0.000000533 29 6 -0.000001104 0.000001067 0.000000468 30 6 -0.000001582 0.000001095 0.000002336 31 6 0.000000783 0.000001100 0.000000833 32 1 -0.000001487 -0.000000886 -0.000000019 33 1 -0.000001259 0.000001077 -0.000000620 34 1 -0.000000160 -0.000000586 0.000000562 35 1 0.000000535 0.000001361 -0.000000369 36 1 -0.000000984 -0.000000541 0.000000943 37 1 -0.000000693 -0.000000793 -0.000000927 38 1 0.000000167 -0.000001625 -0.000001087 39 1 -0.000001069 -0.000000571 -0.000000561 40 1 -0.000000711 0.000000008 0.000000181 41 1 0.000000136 0.000000450 -0.000000357 42 1 0.000000307 0.000001621 -0.000000452 43 1 0.000000240 0.000001360 0.000000639 44 1 0.000000954 0.000000992 -0.000000093 45 1 0.000000095 -0.000000689 0.000000940 46 1 -0.000000699 0.000000455 -0.000000350 47 1 -0.000000437 0.000001037 -0.000000047 48 1 -0.000000399 0.000001167 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005495 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005444 RMS 0.000000896 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= 2.35D-10 DEPred=-1.42D-11 R=-1.66D+01 Trust test=-1.66D+01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00008 0.00253 0.00339 0.00410 0.00724 Eigenvalues --- 0.01031 0.01366 0.01426 0.01622 0.01669 Eigenvalues --- 0.01811 0.01902 0.02013 0.02082 0.02128 Eigenvalues --- 0.02144 0.02159 0.02185 0.02192 0.02211 Eigenvalues --- 0.02218 0.02229 0.02243 0.02250 0.02271 Eigenvalues --- 0.02285 0.02301 0.02421 0.02505 0.02560 Eigenvalues --- 0.02783 0.03091 0.03907 0.04350 0.04583 Eigenvalues --- 0.05014 0.05261 0.05513 0.05626 0.05978 Eigenvalues --- 0.06073 0.06363 0.06420 0.07130 0.07393 Eigenvalues --- 0.08082 0.08599 0.09115 0.09251 0.11642 Eigenvalues --- 0.13530 0.14172 0.15474 0.15597 0.15784 Eigenvalues --- 0.15927 0.15970 0.15997 0.16005 0.16019 Eigenvalues --- 0.16035 0.16053 0.16149 0.16906 0.17563 Eigenvalues --- 0.17987 0.19292 0.19691 0.22054 0.22136 Eigenvalues --- 0.22867 0.23032 0.23427 0.23711 0.23891 Eigenvalues --- 0.24387 0.24831 0.24927 0.25034 0.25352 Eigenvalues --- 0.25755 0.26015 0.26932 0.27544 0.27724 Eigenvalues --- 0.28520 0.29193 0.30263 0.30963 0.31908 Eigenvalues --- 0.32734 0.34153 0.34407 0.34568 0.34614 Eigenvalues --- 0.34692 0.34976 0.35104 0.35143 0.35475 Eigenvalues --- 0.35506 0.35574 0.35621 0.35696 0.35751 Eigenvalues --- 0.35968 0.36210 0.36393 0.37509 0.37943 Eigenvalues --- 0.39167 0.40024 0.41189 0.41635 0.41834 Eigenvalues --- 0.43271 0.44153 0.45813 0.46327 0.46566 Eigenvalues --- 0.46817 0.47235 0.47799 0.47927 0.48224 Eigenvalues --- 0.49349 0.50035 0.50646 0.52476 0.52757 Eigenvalues --- 0.53809 0.54328 0.56184 0.58854 0.62453 Eigenvalues --- 0.66248 0.84974 1.28706 Eigenvalue 1 is 7.77D-05 Eigenvector: D18 D19 D17 D76 D75 1 -0.32722 -0.31625 -0.29726 0.26967 0.26647 D74 D73 D63 D64 D65 1 0.25039 0.24719 -0.19579 -0.18938 -0.18420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.40749115D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02857 0.38000 0.33134 0.04975 0.21033 Iteration 1 RMS(Cart)= 0.00003336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24841 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64896 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55465 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54387 0.00001 0.00001 0.00000 0.00001 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60674 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00001 0.00000 0.00001 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 -0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86723 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.956790D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988496 7.925191 6.666761 2 9 0 -2.032090 10.800156 2.837375 3 9 0 2.387642 9.510128 -0.021460 4 8 0 1.075920 8.398699 4.442614 5 7 0 1.120318 11.153830 5.092948 6 7 0 2.125779 10.890961 5.957511 7 7 0 2.739713 12.499716 4.489647 8 7 0 -0.505159 7.357794 6.483469 9 7 0 3.779310 4.284763 11.994623 10 6 0 3.068356 11.722585 5.555560 11 6 0 1.508194 12.107782 4.225951 12 6 0 -0.107260 10.392681 5.135210 13 6 0 -0.066054 9.168021 4.179967 14 6 0 -1.360491 8.308928 4.362931 15 6 0 -1.357663 7.090938 3.428101 16 6 0 -1.491111 7.853085 5.792524 17 6 0 -2.205357 7.240733 8.035385 18 6 0 -0.886386 7.012515 7.763411 19 6 0 2.993008 4.749992 11.280895 20 6 0 0.113071 6.438016 8.683202 21 6 0 -0.104026 6.415767 10.065689 22 6 0 0.834634 5.860874 10.920555 23 6 0 2.016605 5.324449 10.398236 24 6 0 2.249136 5.351196 9.019382 25 6 0 1.301609 5.904897 8.172553 26 6 0 0.048618 9.657474 2.738920 27 6 0 1.174555 9.344555 1.979866 28 6 0 1.292230 9.826360 0.686057 29 6 0 0.322377 10.622761 0.099414 30 6 0 -0.806471 10.941928 0.845700 31 6 0 -0.921981 10.458226 2.137358 32 1 0 4.026164 11.775243 6.052851 33 1 0 0.868639 12.478516 3.437733 34 1 0 0.945604 7.984822 5.312583 35 1 0 -2.220452 8.939501 4.125039 36 1 0 -2.753207 7.027958 8.941061 37 1 0 -1.004613 6.851815 10.484435 38 1 0 0.662296 5.848871 11.990681 39 1 0 3.167243 4.937571 8.618014 40 1 0 1.476110 5.923192 7.103259 41 1 0 1.956082 8.733255 2.410518 42 1 0 0.450907 10.982977 -0.913993 43 1 0 -1.596984 11.561104 0.438677 44 1 0 -0.943557 11.046098 4.882734 45 1 0 -0.223654 10.055662 6.165875 46 1 0 -0.469829 6.482156 3.610086 47 1 0 -2.246571 6.478260 3.596308 48 1 0 -1.352074 7.411002 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883066 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657308 4.243055 4.783706 0.000000 5 N 5.457412 3.892348 5.519515 2.831193 0.000000 6 N 5.954380 5.199169 6.141935 3.099756 1.351858 7 N 7.647122 5.328096 5.423253 4.425919 2.190393 8 N 2.553918 5.241696 7.437402 2.783592 4.357249 9 N 9.351045 12.652190 13.176776 9.014745 10.093931 10 C 7.234668 5.852687 6.038335 4.031956 2.081428 11 C 6.608467 4.021397 5.055861 3.740468 1.346163 12 C 4.090926 3.025070 5.796093 2.419829 1.445020 13 C 4.033539 2.886471 4.877463 1.401765 2.486856 14 C 2.846978 2.997430 5.891882 2.439366 3.844581 15 C 3.720821 3.816033 5.637310 2.943093 5.041745 16 C 1.735411 4.208419 7.182822 2.951203 4.266601 17 C 1.718988 6.302287 9.547698 5.001566 5.918647 18 C 2.540568 6.318599 8.806904 4.098762 5.320595 19 C 8.194542 11.539026 12.278786 7.984383 9.099824 20 C 3.987160 7.602873 9.506981 4.770110 6.011936 21 C 4.706511 8.671149 10.841312 6.078097 6.976848 22 C 6.080501 9.897091 11.638582 6.961501 7.877690 23 C 6.763047 10.175555 11.235107 6.767964 7.932912 24 C 6.292302 9.286403 9.952524 5.622323 7.096596 25 C 4.975339 7.971275 9.017705 4.492485 6.088360 26 C 5.258593 2.375871 3.621111 2.354238 2.988155 27 C 6.427485 3.624454 2.346125 2.639981 3.601069 28 C 7.596570 4.077689 1.341832 4.024515 4.605694 29 C 7.833825 3.615441 2.349018 4.937375 5.084696 30 C 6.909897 2.342864 3.606159 4.790533 4.668676 31 C 5.585896 1.356201 4.063618 3.680688 3.659285 32 H 8.025287 6.927663 6.686760 4.764227 3.122740 33 H 6.785048 3.404636 4.804656 4.206859 2.134918 34 H 4.161069 4.787423 5.732195 0.972175 3.181411 35 H 2.842370 2.270593 6.225239 3.355501 4.123208 36 H 2.456182 7.211412 10.626207 6.064418 6.843609 37 H 4.434249 8.667331 11.355521 6.574577 7.217395 38 H 6.781114 10.749788 12.675692 7.977846 8.713845 39 H 7.115222 9.737492 9.805946 5.812659 7.433564 40 H 4.912356 7.368176 8.028613 3.656134 5.614937 41 H 6.573996 4.512183 2.589265 2.239649 3.708519 42 H 8.868335 4.502383 2.591688 5.980165 6.046539 43 H 7.344739 2.553842 4.505050 5.759924 5.404798 44 H 4.135769 2.329996 6.124313 3.358678 2.077349 45 H 3.526208 3.860521 6.737922 2.721038 2.040443 46 H 4.215364 4.656486 5.524661 2.599150 5.152862 47 H 3.474442 4.393264 6.614862 3.929792 5.952884 48 H 4.613727 3.486340 4.916994 3.333112 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436410 6.398741 0.000000 9 N 9.100700 11.175459 7.627123 0.000000 10 C 1.319702 1.359452 5.716854 9.863477 0.000000 11 C 2.204623 1.319010 5.631373 11.256548 2.085748 12 C 2.431240 3.600223 3.344648 9.973146 3.468411 13 C 3.306405 4.366740 2.962408 9.985083 4.271133 14 C 4.622083 5.864335 2.476475 10.042618 5.717526 15 C 5.742165 6.868060 3.183277 10.375375 6.750398 16 C 4.726289 6.417830 1.301853 8.886861 5.984807 17 C 6.033280 8.042566 2.304955 7.760772 7.351774 18 C 5.232281 7.346802 1.379421 6.863855 6.534474 19 C 8.173250 10.307445 6.484836 1.159361 9.022316 20 C 5.595455 7.824919 2.463133 5.389185 6.814876 21 C 6.471207 8.728890 3.725670 4.831383 7.652946 22 C 7.183358 9.437167 4.870682 3.508400 8.254231 23 C 7.121658 9.323023 5.081258 2.595482 8.092826 24 C 6.330819 8.477057 4.247756 3.511520 7.298204 25 C 5.517835 7.689185 2.868505 4.834466 6.619330 26 C 4.024353 4.287817 4.429091 11.333672 4.617030 27 C 4.372397 4.324784 5.201067 11.518750 4.693303 28 C 5.442095 4.869223 6.552435 12.836609 5.519271 29 C 6.135266 5.351693 7.218102 13.914619 6.206412 30 C 5.893327 5.317939 6.687395 13.771192 6.148699 31 C 4.906085 4.807177 5.354914 12.545097 5.404211 32 H 2.098215 2.150215 6.342884 9.564146 1.080494 33 H 3.232648 2.146600 6.114379 12.199589 3.145693 34 H 3.202247 4.927506 1.966940 8.146777 4.305344 35 H 5.104495 6.116478 3.317563 10.935909 6.145196 36 H 6.901367 8.940212 3.346979 7.715124 8.209247 37 H 6.826939 9.047444 4.063643 5.635277 8.037865 38 H 7.997725 10.237915 5.828308 3.487439 9.038829 39 H 6.603467 8.626252 4.888793 3.493175 7.444785 40 H 5.139410 7.188764 2.523420 5.649303 6.209958 41 H 4.155195 4.372994 4.953638 10.722328 4.479345 42 H 7.073275 6.061225 8.293278 14.919005 7.018061 43 H 6.690708 6.008185 7.443078 14.676156 6.926324 44 H 3.255770 3.979196 4.044519 10.890367 4.123806 45 H 2.502194 4.191024 2.731045 9.126955 3.740113 46 H 5.628956 6.876468 3.004051 9.653196 6.615566 47 H 6.645649 7.868864 3.484508 10.566664 7.719460 48 H 6.080902 6.860944 4.186625 11.334612 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762290 2.551280 1.564316 0.000000 15 C 5.832531 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965915 2.521941 1.506184 2.487805 17 C 7.210438 4.769465 4.811996 3.916855 4.687013 18 C 6.649014 4.352011 4.261482 3.669976 4.361556 19 C 10.301164 8.900621 8.905056 8.914998 9.277647 20 C 7.345727 5.317535 5.269169 4.933197 5.495949 21 C 8.312691 6.334468 6.497543 6.138746 6.788596 22 C 9.181245 7.409093 7.562010 7.335800 7.902916 23 C 9.185270 7.609023 7.601144 7.532383 7.942855 24 C 8.317297 6.786455 6.583935 6.592429 6.877363 25 C 7.354871 5.599158 5.334718 5.232528 5.566708 26 C 3.216462 2.511381 1.526214 2.538026 3.006610 27 C 3.576539 3.563399 2.531939 3.630149 3.686231 28 C 4.216914 4.698324 3.806014 4.781101 4.692895 29 C 4.543100 5.059325 4.349490 5.134535 5.135802 30 C 4.259458 4.380692 3.848675 4.428380 4.669339 31 C 3.604026 3.107279 2.563102 3.124892 3.632418 32 H 3.128629 4.454070 5.201110 6.624743 7.603789 33 H 1.080631 2.860859 3.519082 4.817725 5.829452 34 H 4.300706 2.633965 1.925158 2.514947 3.107304 35 H 4.893974 2.756403 2.167180 1.092588 2.155763 36 H 8.136117 5.727730 5.871003 4.953767 5.687199 37 H 8.550322 6.477436 6.781742 6.302589 7.069206 38 H 10.009023 8.260503 8.517893 8.265961 8.884860 39 H 8.570565 7.253311 6.931607 7.069098 7.214358 40 H 6.821223 5.133870 4.631719 4.609494 4.785466 41 H 3.857956 3.799345 2.721948 3.871902 3.835829 42 H 5.366755 6.103511 5.432286 6.186891 6.105134 43 H 4.927923 5.063784 4.697642 5.102191 5.382965 44 H 2.751294 1.090912 2.188850 2.817113 4.234469 45 H 3.312672 1.090596 2.180958 2.755737 4.191774 46 H 5.994958 4.213035 2.775188 2.167291 1.091779 47 H 6.796045 4.718852 3.511428 2.173521 1.092623 48 H 5.799533 4.243881 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615144 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036165 2.503733 3.720638 1.399606 22 C 5.972830 4.412456 3.775678 2.454075 2.420639 23 C 6.317488 5.203862 4.268399 1.436123 2.793710 24 C 5.537284 4.937723 3.764166 2.455449 2.420118 25 C 4.154426 3.755274 2.486270 3.722423 1.399143 26 C 3.866663 6.242882 5.754612 10.281933 6.760440 27 C 4.885347 7.247012 6.567746 10.532137 7.383050 28 C 6.141401 8.539976 7.921681 11.870667 8.765022 29 C 6.585693 8.989282 8.557561 12.909191 9.551823 30 C 5.872031 8.206540 7.956218 12.714929 9.086101 31 C 4.524479 6.840032 6.597474 11.468014 7.751226 32 H 6.774320 7.957642 7.052853 8.817823 7.121590 33 H 5.701585 7.617232 7.188100 11.214198 8.035763 34 H 2.487022 4.230351 3.210627 7.090609 3.800894 35 H 2.119610 4.263431 4.327905 9.794817 5.699089 36 H 3.490989 1.079658 2.207287 6.609307 2.937698 37 H 4.822162 2.755157 2.728327 4.586173 2.159835 38 H 6.860844 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874423 4.633319 2.675160 3.403462 40 H 3.774509 4.019699 2.683993 4.596740 2.149219 41 H 4.908748 7.154322 6.300321 9.778813 6.929025 42 H 7.651472 10.057409 9.635884 13.929381 10.624357 43 H 6.513393 8.760461 8.651378 13.601947 9.856090 44 H 3.364946 5.100210 4.956951 9.801733 6.065842 45 H 2.568499 3.917402 3.500297 8.041174 4.420146 46 H 2.772273 4.813602 4.207721 8.592610 5.106685 47 H 2.698931 4.504272 4.415913 9.460073 5.607675 48 H 3.440136 5.718225 5.414467 10.252803 6.540374 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013333 9.053791 9.017383 7.926570 6.721323 27 C 8.694429 9.601432 9.366923 8.164339 7.084967 28 C 10.077657 10.985418 10.729321 9.507211 8.451365 29 C 10.826230 11.833642 11.705053 10.538863 9.401740 30 C 10.295036 11.402326 11.435767 10.363499 9.137749 31 C 8.936943 10.068063 10.160367 9.137833 7.880402 32 H 7.866722 8.298202 8.033271 7.295650 6.810088 33 H 9.035088 9.989343 10.047244 9.157471 8.112857 34 H 5.114261 5.997734 5.838535 4.730279 3.554188 35 H 6.792630 8.061671 8.388937 7.537092 6.164098 36 H 2.942401 4.260644 5.270333 5.276466 4.277078 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259324 9.051461 8.684887 7.429757 6.452053 42 H 11.904653 12.901151 12.745072 11.559521 10.443940 43 H 11.017385 12.176828 12.294173 11.268722 10.010362 44 H 7.000557 8.154986 8.480601 7.728975 6.503508 45 H 5.335888 6.428313 6.731717 6.032346 4.856134 46 H 6.466300 7.451884 7.321313 6.158923 4.928217 47 H 6.815226 7.969918 8.110005 7.133820 5.818964 48 H 7.846041 8.947720 8.940567 7.825802 6.543750 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593564 5.534359 6.330483 7.105608 7.152846 33 H 3.019777 3.469968 3.845137 3.858316 3.447569 34 H 3.197826 3.606702 4.991608 5.875736 5.636248 35 H 2.754176 4.036323 4.995202 5.050247 4.094279 36 H 7.295966 8.321789 9.609458 10.027789 9.200207 37 H 8.305060 9.126347 10.494360 11.127875 10.472511 38 H 10.023828 10.615961 12.000489 12.818261 12.341277 39 H 8.158863 8.213240 9.504308 10.629262 10.594884 40 H 5.918619 6.168129 7.513256 8.512984 8.339960 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740187 3.975964 4.909032 4.966080 4.040704 45 H 3.460738 4.470272 5.690245 6.117328 5.424888 46 H 3.333220 3.681704 4.778964 5.486075 5.257825 47 H 4.013777 4.746855 5.674720 6.000388 5.437285 48 H 2.671090 3.207117 3.963388 4.282214 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445910 0.000000 33 H 2.996476 4.159736 0.000000 34 H 4.437078 4.940155 4.869731 0.000000 35 H 2.818408 7.125875 4.747578 3.513629 0.000000 36 H 7.836485 8.765748 8.550612 5.269026 5.208829 37 H 9.093224 8.317920 9.210041 5.642260 6.802839 38 H 10.992909 9.038546 10.823479 7.017089 8.929197 39 H 9.444485 7.353337 9.433173 5.014707 8.076480 40 H 7.139856 6.469361 7.535077 2.781775 5.624277 41 H 3.366510 5.177405 4.032950 3.162784 4.519464 42 H 3.386875 7.870646 4.620460 6.928485 6.058365 43 H 2.134826 7.948873 3.989395 6.558163 4.566265 44 H 2.807694 5.157417 2.724684 3.622860 2.577268 45 H 4.108366 4.585922 3.808686 2.526589 3.065621 46 H 4.264094 7.361917 6.146343 2.675809 3.060784 47 H 4.441081 8.569705 6.762600 3.924961 2.517528 48 H 3.087274 7.838008 5.632242 3.766521 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338934 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286955 4.955022 4.298850 0.000000 40 H 4.741851 4.295192 4.955271 2.475048 0.000000 41 H 8.230032 8.803048 10.088264 7.376119 5.490778 42 H 11.091916 12.211027 13.890080 11.609676 9.535659 43 H 9.704473 11.110605 13.083682 11.552947 9.254545 44 H 5.990851 6.998199 8.950578 8.256216 6.085202 45 H 4.823618 5.433644 7.239500 6.611054 4.565654 46 H 5.825033 6.905021 8.480397 6.379137 4.037497 47 H 5.396780 7.009158 8.906354 7.543251 5.144431 48 H 6.716269 8.127396 9.939373 8.087533 5.699650 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457465 5.962428 4.521264 0.000000 45 H 4.539021 7.172131 6.078913 1.773605 0.000000 46 H 3.520150 6.447668 6.092948 4.761682 4.400296 47 H 4.914610 6.921825 6.018961 4.921166 4.846925 48 H 3.562719 5.185058 4.589839 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729431 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986291876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561792311 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000039 -0.000003 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1748 1611. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3094 1692. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000299 0.000000249 -0.000000004 2 9 0.000000063 0.000000910 0.000000622 3 9 -0.000000178 0.000000928 0.000000110 4 8 0.000000041 0.000000177 -0.000000071 5 7 0.000000427 -0.000000054 0.000000497 6 7 0.000000495 -0.000000569 0.000000653 7 7 0.000000402 -0.000000312 0.000000558 8 7 -0.000000229 -0.000000067 0.000000058 9 7 -0.000000097 -0.000001912 -0.000001088 10 6 0.000000179 -0.000000132 0.000000372 11 6 0.000000713 0.000000437 0.000000758 12 6 0.000000068 0.000000024 0.000000442 13 6 -0.000000058 0.000000307 0.000000313 14 6 -0.000000102 0.000000573 0.000000006 15 6 -0.000000364 0.000000559 -0.000000213 16 6 0.000000240 -0.000000030 0.000000193 17 6 0.000000130 -0.000000291 -0.000000097 18 6 0.000000176 -0.000000184 -0.000000691 19 6 -0.000000313 -0.000001555 -0.000000999 20 6 -0.000000133 -0.000000669 -0.000000512 21 6 -0.000000020 -0.000000912 -0.000000452 22 6 -0.000000110 -0.000001154 -0.000000499 23 6 -0.000000074 -0.000001306 -0.000000746 24 6 -0.000000288 -0.000000985 -0.000001041 25 6 -0.000000180 -0.000000717 -0.000000609 26 6 0.000000071 0.000000596 0.000000366 27 6 -0.000000032 0.000000588 0.000000090 28 6 -0.000000209 0.000000937 0.000000163 29 6 -0.000000011 0.000001178 0.000000474 30 6 0.000000121 0.000001133 0.000000468 31 6 0.000000019 0.000000876 0.000000394 32 1 0.000000448 -0.000000655 0.000000476 33 1 0.000000451 0.000000314 0.000000841 34 1 -0.000000107 -0.000000050 -0.000000156 35 1 -0.000000087 0.000000637 0.000000270 36 1 -0.000000053 -0.000000342 -0.000000073 37 1 0.000000074 -0.000000881 -0.000000253 38 1 0.000000016 -0.000001422 -0.000000575 39 1 -0.000000294 -0.000001088 -0.000000944 40 1 -0.000000256 -0.000000540 -0.000000514 41 1 -0.000000133 0.000000419 -0.000000023 42 1 -0.000000055 0.000001349 0.000000583 43 1 0.000000113 0.000001343 0.000000769 44 1 0.000000327 0.000000256 0.000000602 45 1 0.000000226 -0.000000070 0.000000352 46 1 -0.000000399 0.000000522 -0.000000386 47 1 -0.000000378 0.000000726 -0.000000307 48 1 -0.000000339 0.000000862 -0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000478 RMS 0.000000076 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -2.93D-10 DEPred=-3.96D-10 R= 7.40D-01 Trust test= 7.40D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00022 0.00177 0.00278 0.00661 Eigenvalues --- 0.00792 0.01139 0.01520 0.01643 0.01715 Eigenvalues --- 0.01825 0.01914 0.01953 0.02052 0.02107 Eigenvalues --- 0.02147 0.02154 0.02169 0.02205 0.02208 Eigenvalues --- 0.02218 0.02231 0.02240 0.02253 0.02272 Eigenvalues --- 0.02285 0.02306 0.02444 0.02464 0.02645 Eigenvalues --- 0.02745 0.02971 0.03930 0.04408 0.04735 Eigenvalues --- 0.05121 0.05315 0.05353 0.05629 0.05637 Eigenvalues --- 0.05971 0.06285 0.06526 0.07076 0.07981 Eigenvalues --- 0.08722 0.09038 0.09372 0.10829 0.13105 Eigenvalues --- 0.14121 0.14475 0.15316 0.15501 0.15893 Eigenvalues --- 0.15929 0.15983 0.15998 0.16002 0.16007 Eigenvalues --- 0.16020 0.16042 0.16237 0.16588 0.18150 Eigenvalues --- 0.19338 0.19687 0.20906 0.22007 0.22347 Eigenvalues --- 0.22819 0.22961 0.23318 0.23708 0.23922 Eigenvalues --- 0.24261 0.24804 0.24978 0.25017 0.25110 Eigenvalues --- 0.25658 0.25871 0.26295 0.27545 0.28433 Eigenvalues --- 0.29456 0.30091 0.30554 0.31234 0.32214 Eigenvalues --- 0.33481 0.33976 0.34451 0.34572 0.34636 Eigenvalues --- 0.34882 0.35005 0.35303 0.35406 0.35513 Eigenvalues --- 0.35556 0.35603 0.35639 0.35675 0.35840 Eigenvalues --- 0.35963 0.36583 0.37440 0.38034 0.39355 Eigenvalues --- 0.39830 0.40936 0.42205 0.42723 0.43298 Eigenvalues --- 0.44334 0.45609 0.45846 0.46426 0.47063 Eigenvalues --- 0.47286 0.47709 0.48141 0.48671 0.49315 Eigenvalues --- 0.50420 0.51848 0.52801 0.53465 0.54241 Eigenvalues --- 0.55480 0.57358 0.58865 0.62674 0.63722 Eigenvalues --- 0.67421 0.84592 1.29921 Eigenvalue 1 is 2.18D-10 Eigenvector: D6 D7 D65 D66 D5 1 -0.28068 -0.26898 0.26765 0.26640 -0.25760 D67 D68 D63 D64 D19 1 0.24188 0.24063 0.23316 0.23191 -0.22658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.10871021D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39060 0.02004 0.16831 0.31464 0.10641 Iteration 1 RMS(Cart)= 0.00006462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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0.00000 0.00000 0.00001 0.00001 3.10460 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00001 0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00001 0.00001 3.13232 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-9.845859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988524 7.925189 6.666764 2 9 0 -2.032084 10.800172 2.837327 3 9 0 2.387659 9.510045 -0.021447 4 8 0 1.075886 8.398712 4.442639 5 7 0 1.120293 11.153816 5.092995 6 7 0 2.125710 10.890905 5.957597 7 7 0 2.739737 12.499691 4.489805 8 7 0 -0.505180 7.357832 6.483464 9 7 0 3.779383 4.284772 11.994518 10 6 0 3.068319 11.722523 5.555710 11 6 0 1.508223 12.107784 4.226041 12 6 0 -0.107310 10.392702 5.135192 13 6 0 -0.066083 9.168034 4.179964 14 6 0 -1.360519 8.308941 4.362926 15 6 0 -1.357668 7.090939 3.428112 16 6 0 -1.491141 7.853108 5.792522 17 6 0 -2.205367 7.240753 8.035390 18 6 0 -0.886394 7.012550 7.763409 19 6 0 2.993063 4.750005 11.280813 20 6 0 0.113079 6.438052 8.683185 21 6 0 -0.103984 6.415814 10.065678 22 6 0 0.834691 5.860915 10.920524 23 6 0 2.016643 5.324474 10.398178 24 6 0 2.249142 5.351212 9.019318 25 6 0 1.301601 5.904920 8.172509 26 6 0 0.048614 9.657470 2.738912 27 6 0 1.174556 9.344528 1.979875 28 6 0 1.292244 9.826306 0.686058 29 6 0 0.322405 10.622704 0.099388 30 6 0 -0.806445 10.941899 0.845662 31 6 0 -0.921971 10.458222 2.137327 32 1 0 4.026106 11.775151 6.053043 33 1 0 0.868713 12.478551 3.437801 34 1 0 0.945546 7.984821 5.312598 35 1 0 -2.220484 8.939504 4.125017 36 1 0 -2.753208 7.027966 8.941069 37 1 0 -1.004556 6.851875 10.484444 38 1 0 0.662378 5.848919 11.990655 39 1 0 3.167235 4.937574 8.617930 40 1 0 1.476077 5.923206 7.103211 41 1 0 1.956073 8.733230 2.410545 42 1 0 0.450944 10.982897 -0.914025 43 1 0 -1.596949 11.561074 0.438621 44 1 0 -0.943572 11.046141 4.882657 45 1 0 -0.223778 10.055700 6.165854 46 1 0 -0.469815 6.482186 3.610100 47 1 0 -2.246556 6.478237 3.596334 48 1 0 -1.352094 7.410983 2.383750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883123 0.000000 3 F 8.726241 5.419515 0.000000 4 O 4.657294 4.243055 4.783709 0.000000 5 N 5.457394 3.892375 5.519576 2.831172 0.000000 6 N 5.954307 5.199189 6.142016 3.099719 1.351859 7 N 7.647103 5.328163 5.423407 4.425907 2.190392 8 N 2.553916 5.241703 7.437365 2.783553 4.357185 9 N 9.351052 12.652183 13.176638 9.014669 10.093837 10 C 7.234606 5.852729 6.038463 4.031927 2.081427 11 C 6.608476 4.021460 5.055967 3.740461 1.346163 12 C 4.090932 3.025057 5.796109 2.419831 1.445020 13 C 4.033546 2.886470 4.877466 1.401767 2.486855 14 C 2.846987 2.997446 5.891877 2.439361 3.844574 15 C 3.720824 3.816054 5.637286 2.943080 5.041735 16 C 1.735411 4.208442 7.182810 2.951185 4.266568 17 C 1.718989 6.302329 9.547680 5.001534 5.918595 18 C 2.540569 6.318621 8.806866 4.098719 5.320525 19 C 8.194549 11.539024 12.278663 7.984312 9.099734 20 C 3.987164 7.602886 9.506917 4.770054 6.011853 21 C 4.706528 8.671172 10.841247 6.078038 6.976754 22 C 6.080516 9.897107 11.638496 6.961435 7.877593 23 C 6.763052 10.175555 11.235001 6.767895 7.932821 24 C 6.292298 9.286392 9.952413 5.622257 7.096515 25 C 4.975332 7.971268 9.017614 4.492424 6.088283 26 C 5.258614 2.375869 3.621112 2.354241 2.988186 27 C 6.427494 3.624453 2.346125 2.639984 3.601109 28 C 7.596582 4.077687 1.341834 4.024518 4.605752 29 C 7.833853 3.615442 2.349019 4.937379 5.084763 30 C 6.909937 2.342863 3.606159 4.790535 4.668733 31 C 5.585937 1.356200 4.063619 3.680691 3.659326 32 H 8.025203 6.927703 6.686901 4.764193 3.122739 33 H 6.785100 3.404724 4.804750 4.206865 2.134920 34 H 4.161037 4.787426 5.732192 0.972174 3.181398 35 H 2.842393 2.270622 6.225243 3.355502 4.123221 36 H 2.456185 7.211464 10.626190 6.064386 6.843560 37 H 4.434278 8.667368 11.355472 6.574523 7.217299 38 H 6.781136 10.749811 12.675608 7.977780 8.713744 39 H 7.115213 9.737471 9.805818 5.812595 7.433492 40 H 4.912340 7.368158 8.028521 3.656080 5.614876 41 H 6.573991 4.512182 2.589265 2.239651 3.708545 42 H 8.868364 4.502383 2.591689 5.980169 6.046613 43 H 7.344787 2.553841 4.505051 5.759926 5.404855 44 H 4.135844 2.329964 6.124290 3.358677 2.077348 45 H 3.526160 3.860480 6.737955 2.721067 2.040444 46 H 4.215371 4.656486 5.524601 2.599112 5.152819 47 H 3.474439 4.393314 6.614843 3.929768 5.952874 48 H 4.613731 3.486362 4.916990 3.333125 5.240373 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436296 6.398662 0.000000 9 N 9.100552 11.175261 7.627116 0.000000 10 C 1.319702 1.359451 5.716743 9.863266 0.000000 11 C 2.204625 1.319011 5.631322 11.256417 2.085748 12 C 2.431241 3.600222 3.344634 9.973141 3.468411 13 C 3.306391 4.366757 2.962389 9.985044 4.271132 14 C 4.622046 5.864348 2.476468 10.042596 5.717507 15 C 5.742121 6.868079 3.183260 10.375316 6.750378 16 C 4.726211 6.417798 1.301852 8.886856 5.984741 17 C 6.033164 8.042490 2.304955 7.760783 7.351656 18 C 5.232148 7.346702 1.379422 6.863857 6.534336 19 C 8.173101 10.307259 6.484831 1.159360 9.022111 20 C 5.595303 7.824783 2.463131 5.389186 6.814703 21 C 6.471036 8.728726 3.725670 4.831388 7.652744 22 C 7.183187 9.436985 4.870680 3.508405 8.254016 23 C 7.121504 9.322847 5.081253 2.595483 8.092624 24 C 6.330685 8.476905 4.247749 3.511516 7.298030 25 C 5.517703 7.689054 2.868499 4.834463 6.619172 26 C 4.024379 4.287889 4.429073 11.333612 4.617078 27 C 4.372442 4.324881 5.201037 11.518652 4.693377 28 C 5.442165 4.869365 6.552405 12.836500 5.519383 29 C 6.135345 5.351854 7.218082 13.914532 6.206536 30 C 5.893388 5.318073 6.687384 13.771135 6.148798 31 C 4.906123 4.807271 5.354908 12.545056 5.404277 32 H 2.098215 2.150213 6.342753 9.563879 1.080494 33 H 3.232651 2.146600 6.114361 12.199485 3.145693 34 H 3.202208 4.927490 1.966888 8.146720 4.305309 35 H 5.104480 6.116518 3.317563 10.935903 6.145202 36 H 6.901249 8.940132 3.346978 7.715142 8.209123 37 H 6.826762 9.047278 4.063646 5.635283 8.037658 38 H 7.997547 10.237721 5.828307 3.487448 9.038601 39 H 6.603355 8.626111 4.888786 3.493168 7.444630 40 H 5.139308 7.188663 2.523414 5.649298 6.209836 41 H 4.155227 4.373063 4.953600 10.722210 4.479400 42 H 7.073365 6.061404 8.293257 14.918910 7.018202 43 H 6.690771 6.008323 7.443072 14.676112 6.926427 44 H 3.255777 3.979183 4.044551 10.890408 4.123804 45 H 2.502205 4.191020 2.731035 9.127005 3.740117 46 H 5.628880 6.876443 3.004035 9.653122 6.615506 47 H 6.645593 7.868882 3.484479 10.566585 7.719429 48 H 6.080902 6.861013 4.186614 11.334554 6.941956 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335070 1.553697 0.000000 14 C 4.762313 2.551272 1.564314 0.000000 15 C 5.832559 3.921627 2.558866 1.535387 0.000000 16 C 5.436204 2.965908 2.521936 1.506184 2.487800 17 C 7.210401 4.769463 4.811991 3.916859 4.687008 18 C 6.648953 4.352003 4.261467 3.669974 4.361542 19 C 10.301042 8.900618 8.905021 8.914980 9.277594 20 C 7.345639 5.317526 5.269146 4.933189 5.495922 21 C 8.312587 6.334457 6.497521 6.138745 6.788579 22 C 9.181129 7.409084 7.561982 7.335794 7.902888 23 C 9.185155 7.609017 7.601111 7.532366 7.942808 24 C 8.317195 6.786452 6.583900 6.592405 6.877304 25 C 7.354783 5.599153 5.334687 5.232507 5.566656 26 C 3.216527 2.511381 1.526216 2.538032 3.006610 27 C 3.576615 3.563408 2.531942 3.630148 3.686219 28 C 4.217021 4.698335 3.806016 4.781099 4.692880 29 C 4.543224 5.059336 4.349493 5.134538 5.135797 30 C 4.259570 4.380694 3.848676 4.428387 4.669345 31 C 3.604112 3.107275 2.563103 3.124904 3.632430 32 H 3.128629 4.454070 5.201105 6.624714 7.603757 33 H 1.080631 2.860861 3.519116 4.817778 5.829513 34 H 4.300702 2.633984 1.925161 2.514929 3.107266 35 H 4.894022 2.756400 2.167184 1.092589 2.155764 36 H 8.136082 5.727733 5.871000 4.953774 5.687196 37 H 8.550219 6.477423 6.781725 6.302598 7.069206 38 H 10.008900 8.260494 8.517868 8.265959 8.884838 39 H 8.570468 7.253312 6.931571 7.069069 7.214287 40 H 6.821154 5.133869 4.631688 4.609465 4.785401 41 H 3.858005 3.799355 2.721950 3.871898 3.835810 42 H 5.366887 6.103524 5.432290 6.186893 6.105126 43 H 4.928035 5.063783 4.697642 5.102199 5.382974 44 H 2.751277 1.090913 2.188847 2.817132 4.234477 45 H 3.312665 1.090596 2.180958 2.755703 4.191747 46 H 5.994945 4.213010 2.775162 2.167287 1.091780 47 H 6.796079 4.718845 3.511423 2.173522 1.092623 48 H 5.799602 4.243886 2.822665 2.173369 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226354 1.365921 0.000000 19 C 7.736839 6.615155 5.704509 0.000000 20 C 3.596087 2.537550 1.474782 4.229832 0.000000 21 C 4.716978 3.036183 2.503738 3.720642 1.399607 22 C 5.972833 4.412471 3.775682 2.454078 2.420640 23 C 6.317484 5.203870 4.268399 1.436125 2.793709 24 C 5.537275 4.937725 3.764165 2.455448 2.420118 25 C 4.154417 3.755273 2.486268 3.722422 1.399144 26 C 3.866665 6.242886 5.754599 10.281880 6.760413 27 C 4.885340 7.247000 6.567717 10.532049 7.383001 28 C 6.141394 8.539968 7.921653 11.870571 8.764972 29 C 6.585695 8.989291 8.557548 12.909116 9.551790 30 C 5.872041 8.206562 7.956218 12.714881 9.086085 31 C 4.524491 6.840055 6.597478 11.467980 7.751216 32 H 6.774238 7.957495 7.052686 8.817564 7.121379 33 H 5.701609 7.617239 7.188078 11.214104 8.035712 34 H 2.486990 4.230306 3.210575 7.090554 3.800836 35 H 2.119616 4.263449 4.327915 9.794814 5.699094 36 H 3.490991 1.079658 2.207287 6.609322 2.937704 37 H 4.822175 2.755185 2.728335 4.586177 2.159836 38 H 6.860851 5.079891 4.649983 2.672747 3.404139 39 H 6.179299 5.874422 4.633318 2.675156 3.403463 40 H 3.774495 4.019691 2.683990 4.596738 2.149220 41 H 4.908733 7.154296 6.300279 9.778706 6.928960 42 H 7.651473 10.057418 9.635870 13.929299 10.624321 43 H 6.513406 8.760493 8.651386 13.601911 9.856084 44 H 3.364989 5.100278 4.957001 9.801777 6.065889 45 H 2.568462 3.917370 3.500286 8.041223 4.420158 46 H 2.772273 4.813601 4.207707 8.592544 5.106653 47 H 2.698918 4.504258 4.415885 9.460000 5.607633 48 H 3.440135 5.718223 5.414458 10.252752 6.540352 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786656 2.423851 1.398579 0.000000 25 C 2.412628 2.787746 2.408694 1.386186 0.000000 26 C 8.013309 9.053757 9.017336 7.926518 6.721279 27 C 8.694380 9.601369 9.366845 8.164256 7.084897 28 C 10.077608 10.985353 10.729237 9.507121 8.451291 29 C 10.826203 11.833599 11.704989 10.538790 9.401681 30 C 10.295028 11.402306 11.435727 10.363448 9.137708 31 C 8.936941 10.068051 10.160339 9.137796 7.880372 32 H 7.866472 8.297933 8.033018 7.295436 6.809896 33 H 9.035025 9.989265 10.047160 9.157395 8.112798 34 H 5.114203 5.997675 5.838478 4.730226 3.554132 35 H 6.792646 8.061682 8.388935 7.537080 6.164088 36 H 2.942425 4.260665 5.270345 5.276469 4.277078 37 H 1.084686 2.134243 3.386449 3.871063 3.400019 38 H 2.148073 1.083981 2.155240 3.405051 3.871689 39 H 3.870664 3.405181 2.154724 1.084022 2.148196 40 H 3.393445 3.871322 3.392270 2.143892 1.083593 41 H 8.259257 9.051378 8.684790 7.429658 6.451969 42 H 11.904624 12.901105 12.745003 11.559442 10.443877 43 H 11.017389 12.176821 12.294145 11.268681 10.010330 44 H 7.000610 8.155037 8.480644 7.729011 6.503544 45 H 5.335892 6.428332 6.731757 6.032395 4.856173 46 H 6.466276 7.451846 7.321255 6.158853 4.928156 47 H 6.815198 7.969876 8.109939 7.133739 5.818890 48 H 7.846028 8.947695 8.940524 7.825747 6.543703 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823779 2.428194 1.385287 0.000000 30 C 2.442392 2.786108 2.382125 1.390364 0.000000 31 C 1.394684 2.379187 2.721810 2.393475 1.384084 32 H 5.593611 5.534435 6.330603 7.105740 7.152949 33 H 3.019852 3.470042 3.845240 3.858448 3.447700 34 H 3.197828 3.606701 4.991607 5.875737 5.636249 35 H 2.754190 4.036331 4.995209 5.050260 4.094296 36 H 7.295974 8.321779 9.609453 10.027804 9.200237 37 H 8.305047 9.126311 10.494328 11.127865 10.472520 38 H 10.023797 10.615900 12.000427 12.818223 12.341263 39 H 8.158803 8.213148 9.504204 10.629173 10.594820 40 H 5.918571 6.168058 7.513178 8.512918 8.339911 41 H 2.144865 1.081633 2.146937 3.403003 3.867633 42 H 3.906735 3.403310 2.146102 1.083175 2.163147 43 H 3.409241 3.869080 3.379066 2.163224 1.083493 44 H 2.740160 3.975939 4.909003 4.966050 4.040668 45 H 3.460739 4.470294 5.690265 6.117338 5.424878 46 H 3.333191 3.681656 4.778913 5.486037 5.257802 47 H 4.013788 4.746848 5.674714 6.000400 5.437315 48 H 2.671110 3.207129 3.963392 4.282220 3.889836 31 32 33 34 35 31 C 0.000000 32 H 6.445976 0.000000 33 H 2.996584 4.159735 0.000000 34 H 4.437080 4.940113 4.869741 0.000000 35 H 2.818430 7.125873 4.747658 3.513618 0.000000 36 H 7.836516 8.765589 8.550623 5.268980 5.208851 37 H 9.093235 8.317663 9.209984 5.642204 6.802867 38 H 10.992903 9.038259 10.823397 7.017030 8.929215 39 H 9.444436 7.353147 9.433095 5.014662 8.076461 40 H 7.139818 6.469216 7.535030 2.781729 5.624256 41 H 3.366509 5.177462 4.032993 3.162782 4.519467 42 H 3.386876 7.870800 4.620595 6.928486 6.058376 43 H 2.134825 7.948982 3.989528 6.558164 4.566283 44 H 2.807659 5.157417 2.724662 3.622886 2.577294 45 H 4.108349 4.585930 3.808677 2.526639 3.065574 46 H 4.264079 7.361844 6.146360 2.675753 3.060783 47 H 4.441115 8.569656 6.762677 3.924904 2.517542 48 H 3.087296 7.838030 5.632340 3.766509 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338974 0.000000 38 H 4.728251 2.460338 0.000000 39 H 6.286955 4.955024 4.298852 0.000000 40 H 4.741842 4.295196 4.955273 2.475047 0.000000 41 H 8.230005 8.802992 10.088181 7.376012 5.490696 42 H 11.091931 12.211017 13.890040 11.609579 9.535588 43 H 9.704515 11.110628 13.083683 11.552891 9.254502 44 H 5.990928 6.998258 8.950633 8.256246 6.085230 45 H 4.823588 5.433629 7.239515 6.611116 4.565703 46 H 5.825031 6.905015 8.480365 6.379053 4.037422 47 H 5.396766 7.009154 8.906321 7.543155 5.144341 48 H 6.716267 8.127400 9.939354 8.087465 5.699592 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457447 5.962398 4.521229 0.000000 45 H 4.539055 7.172143 6.078894 1.773605 0.000000 46 H 3.520094 6.447628 6.092932 4.761673 4.400274 47 H 4.914588 6.921835 6.019001 4.921193 4.846886 48 H 3.562727 5.185059 4.589852 4.430102 4.750993 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329268 0.0729439 0.0654511 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6004802468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5580304396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3055 2522. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2714 2646. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000128 0.000001049 0.000000192 2 9 -0.000000576 0.000000880 0.000000885 3 9 -0.000001073 0.000001346 0.000000797 4 8 -0.000000047 0.000002096 -0.000003283 5 7 -0.000000381 -0.000000540 0.000000880 6 7 -0.000000397 0.000000132 -0.000000345 7 7 0.000000529 -0.000000778 -0.000000541 8 7 0.000000166 -0.000001259 0.000001792 9 7 0.000000502 -0.000002576 -0.000000234 10 6 0.000000610 0.000000164 0.000001084 11 6 0.000001212 0.000000794 0.000000735 12 6 0.000000670 0.000001199 0.000001242 13 6 0.000001878 -0.000000628 0.000000398 14 6 -0.000000968 0.000000195 -0.000000998 15 6 0.000000082 -0.000000530 -0.000000911 16 6 -0.000000641 -0.000000174 -0.000000376 17 6 0.000001429 -0.000001209 -0.000000520 18 6 -0.000000133 -0.000000060 -0.000000402 19 6 -0.000001613 -0.000000179 -0.000002144 20 6 -0.000000285 -0.000000640 -0.000000498 21 6 0.000000217 -0.000000919 -0.000001478 22 6 0.000000336 -0.000001391 -0.000000523 23 6 0.000000273 -0.000001803 -0.000000610 24 6 0.000000138 -0.000001229 -0.000000494 25 6 -0.000001202 -0.000000256 -0.000000164 26 6 0.000000362 0.000000232 0.000001047 27 6 -0.000001018 0.000000843 0.000000548 28 6 0.000001283 0.000000588 -0.000001276 29 6 -0.000000584 0.000001324 0.000001587 30 6 0.000000003 0.000001180 -0.000000517 31 6 0.000000493 0.000000629 0.000000532 32 1 0.000000571 -0.000000693 0.000000664 33 1 0.000000190 -0.000000050 0.000001397 34 1 -0.000000464 0.000000075 0.000001762 35 1 0.000000044 0.000000859 0.000000573 36 1 -0.000000119 -0.000000135 -0.000000182 37 1 -0.000000124 -0.000000936 -0.000000526 38 1 0.000000047 -0.000001478 -0.000000890 39 1 -0.000000577 -0.000000863 -0.000000771 40 1 -0.000000278 -0.000000475 -0.000000513 41 1 0.000000209 0.000000002 0.000000128 42 1 0.000000050 0.000001337 0.000000512 43 1 0.000000306 0.000001311 0.000000762 44 1 0.000000590 0.000000025 0.000001036 45 1 0.000000574 -0.000000018 0.000000176 46 1 -0.000000916 0.000000541 -0.000000458 47 1 -0.000000835 0.000000623 -0.000000286 48 1 -0.000000401 0.000001394 0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 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 0.000002832 RMS 0.000000622 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 3.21D-10 DEPred=-9.85D-12 R=-3.26D+01 Trust test=-3.26D+01 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00038 0.00223 0.00417 0.00517 Eigenvalues --- 0.00776 0.01014 0.01379 0.01572 0.01632 Eigenvalues --- 0.01680 0.01839 0.01955 0.01987 0.02032 Eigenvalues --- 0.02119 0.02151 0.02167 0.02185 0.02194 Eigenvalues --- 0.02215 0.02220 0.02238 0.02248 0.02257 Eigenvalues --- 0.02279 0.02288 0.02312 0.02431 0.02484 Eigenvalues --- 0.02607 0.02784 0.03164 0.03921 0.04352 Eigenvalues --- 0.04874 0.05058 0.05224 0.05520 0.05629 Eigenvalues --- 0.05956 0.06051 0.06275 0.07036 0.07346 Eigenvalues --- 0.07853 0.08126 0.09210 0.09308 0.12375 Eigenvalues --- 0.12907 0.14334 0.15119 0.15346 0.15818 Eigenvalues --- 0.15905 0.15964 0.15998 0.16004 0.16011 Eigenvalues --- 0.16027 0.16051 0.16154 0.16969 0.17034 Eigenvalues --- 0.18133 0.18492 0.20114 0.21638 0.22022 Eigenvalues --- 0.22602 0.22992 0.23079 0.23613 0.23798 Eigenvalues --- 0.24188 0.24407 0.24872 0.24979 0.25228 Eigenvalues --- 0.25415 0.25557 0.26907 0.27332 0.27362 Eigenvalues --- 0.28056 0.28865 0.30028 0.30423 0.30777 Eigenvalues --- 0.33105 0.33239 0.34071 0.34334 0.34564 Eigenvalues --- 0.34626 0.34670 0.35039 0.35189 0.35432 Eigenvalues --- 0.35441 0.35508 0.35571 0.35663 0.35698 Eigenvalues --- 0.35788 0.36035 0.36088 0.36599 0.37475 Eigenvalues --- 0.39222 0.40028 0.41121 0.41459 0.42350 Eigenvalues --- 0.43293 0.44040 0.45230 0.45932 0.46535 Eigenvalues --- 0.46769 0.46983 0.47712 0.47921 0.48411 Eigenvalues --- 0.49077 0.49549 0.50523 0.52640 0.52746 Eigenvalues --- 0.53508 0.54101 0.55766 0.56830 0.59881 Eigenvalues --- 0.63860 0.68665 1.28590 Eigenvalue 1 is 1.38D-08 Eigenvector: D19 D18 D16 D15 D17 1 -0.40342 -0.38953 -0.30917 -0.29529 -0.28285 D65 D14 D67 D63 D32 1 -0.18921 -0.18861 -0.18477 -0.17705 -0.15405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.89471222D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01935 0.31797 0.02516 0.24739 0.39012 Iteration 1 RMS(Cart)= 0.00005641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10664 0.00000 0.00001 0.00000 0.00001 -3.10663 D102 0.02492 0.00000 0.00001 0.00000 0.00001 0.02493 D103 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 -0.00001 0.00000 0.00000 -0.02619 D106 3.10460 0.00000 -0.00001 0.00000 -0.00001 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.451026D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988500 7.925176 6.666749 2 9 0 -2.032091 10.800165 2.837380 3 9 0 2.387631 9.510130 -0.021468 4 8 0 1.075916 8.398697 4.442607 5 7 0 1.120319 11.153816 5.092963 6 7 0 2.125765 10.890937 5.957539 7 7 0 2.739735 12.499685 4.489681 8 7 0 -0.505159 7.357793 6.483460 9 7 0 3.779318 4.284792 11.994623 10 6 0 3.068355 11.722553 5.555602 11 6 0 1.508215 12.107764 4.225970 12 6 0 -0.107265 10.392675 5.135210 13 6 0 -0.066058 9.168018 4.179961 14 6 0 -1.360495 8.308923 4.362923 15 6 0 -1.357664 7.090936 3.428089 16 6 0 -1.491114 7.853078 5.792514 17 6 0 -2.205358 7.240726 8.035375 18 6 0 -0.886386 7.012515 7.763404 19 6 0 2.993014 4.750018 11.280895 20 6 0 0.113075 6.438024 8.683196 21 6 0 -0.104017 6.415788 10.065684 22 6 0 0.834645 5.860903 10.920552 23 6 0 2.016613 5.324471 10.398234 24 6 0 2.249139 5.351204 9.019380 25 6 0 1.301611 5.904900 8.172548 26 6 0 0.048612 9.657475 2.738917 27 6 0 1.174547 9.344556 1.979860 28 6 0 1.292221 9.826363 0.686052 29 6 0 0.322368 10.622767 0.099412 30 6 0 -0.806478 10.941935 0.845701 31 6 0 -0.921986 10.458232 2.137359 32 1 0 4.026157 11.775202 6.052905 33 1 0 0.868674 12.478505 3.437744 34 1 0 0.945603 7.984821 5.312577 35 1 0 -2.220457 8.939495 4.125032 36 1 0 -2.753208 7.027951 8.941051 37 1 0 -1.004603 6.851841 10.484429 38 1 0 0.662309 5.848910 11.990678 39 1 0 3.167243 4.937573 8.618012 40 1 0 1.476109 5.923184 7.103254 41 1 0 1.956073 8.733253 2.410509 42 1 0 0.450896 10.982984 -0.913994 43 1 0 -1.596990 11.561114 0.438681 44 1 0 -0.943558 11.046097 4.882736 45 1 0 -0.223663 10.055647 6.165872 46 1 0 -0.469831 6.482154 3.610074 47 1 0 -2.246573 6.478258 3.596292 48 1 0 -1.352074 7.411004 2.383735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883067 0.000000 3 F 8.726231 5.419515 0.000000 4 O 4.657307 4.243054 4.783707 0.000000 5 N 5.457409 3.892353 5.519528 2.831186 0.000000 6 N 5.954362 5.199173 6.141964 3.099752 1.351857 7 N 7.647119 5.328113 5.423272 4.425903 2.190393 8 N 2.553919 5.241693 7.437398 2.783587 4.357230 9 N 9.351043 12.652180 13.176775 9.014741 10.093893 10 C 7.234654 5.852698 6.038370 4.031946 2.081427 11 C 6.608471 4.021413 5.055869 3.740453 1.346163 12 C 4.090927 3.025066 5.796095 2.419827 1.445020 13 C 4.033539 2.886470 4.877462 1.401764 2.486857 14 C 2.846977 2.997434 5.891878 2.439366 3.844582 15 C 3.720820 3.816041 5.637302 2.943093 5.041746 16 C 1.735410 4.208420 7.182818 2.951202 4.266595 17 C 1.718988 6.302283 9.547694 5.001563 5.918631 18 C 2.540568 6.318595 8.806901 4.098758 5.320573 19 C 8.194540 11.539016 12.278785 7.984379 9.099787 20 C 3.987160 7.602866 9.506978 4.770105 6.011906 21 C 4.706512 8.671136 10.841306 6.078089 6.976809 22 C 6.080501 9.897078 11.638575 6.961493 7.877648 23 C 6.763047 10.175546 11.235106 6.767959 7.932875 24 C 6.292302 9.286400 9.952527 5.622323 7.096569 25 C 4.975339 7.971274 9.017707 4.492485 6.088336 26 C 5.258591 2.375871 3.621111 2.354238 2.988164 27 C 6.427483 3.624454 2.346125 2.639981 3.601079 28 C 7.596567 4.077690 1.341831 4.024516 4.605708 29 C 7.833822 3.615441 2.349017 4.937374 5.084711 30 C 6.909896 2.342864 3.606158 4.790532 4.668691 31 C 5.585896 1.356201 4.063618 3.680688 3.659295 32 H 8.025267 6.927674 6.686802 4.764217 3.122739 33 H 6.785062 3.404658 4.804646 4.206843 2.134918 34 H 4.161070 4.787423 5.732195 0.972174 3.181396 35 H 2.842369 2.270599 6.225236 3.355502 4.123214 36 H 2.456181 7.211408 10.626203 6.064415 6.843592 37 H 4.434250 8.667315 11.355511 6.574567 7.217353 38 H 6.781114 10.749772 12.675683 7.977836 8.713798 39 H 7.115221 9.737493 9.805952 5.812662 7.433542 40 H 4.912356 7.368181 8.028619 3.656140 5.614924 41 H 6.573992 4.512183 2.589265 2.239649 3.708526 42 H 8.868331 4.502383 2.591687 5.980164 6.046556 43 H 7.344738 2.553842 4.505050 5.759924 5.404812 44 H 4.135775 2.329993 6.124315 3.358677 2.077352 45 H 3.526203 3.860515 6.737924 2.721034 2.040441 46 H 4.215361 4.656493 5.524656 2.599150 5.152860 47 H 3.474440 4.393271 6.614853 3.929792 5.952884 48 H 4.613726 3.486349 4.916983 3.333110 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436379 6.398714 0.000000 9 N 9.100647 11.175390 7.627122 0.000000 10 C 1.319702 1.359453 5.716822 9.863405 0.000000 11 C 2.204623 1.319010 5.631355 11.256499 2.085748 12 C 2.431236 3.600223 3.344639 9.973129 3.468409 13 C 3.306406 4.366738 2.962403 9.985077 4.271133 14 C 4.622078 5.864336 2.476475 10.042617 5.717522 15 C 5.742160 6.868058 3.183280 10.375382 6.750395 16 C 4.726271 6.417821 1.301853 8.886860 5.984791 17 C 6.033247 8.042545 2.304956 7.760770 7.351741 18 C 5.232242 7.346771 1.379422 6.863853 6.534433 19 C 8.173196 10.307379 6.484835 1.159361 9.022245 20 C 5.595406 7.824874 2.463133 5.389183 6.814820 21 C 6.471147 8.728834 3.725670 4.831381 7.652878 22 C 7.183296 9.437102 4.870681 3.508398 8.254156 23 C 7.121604 9.322961 5.081258 2.595481 8.092756 24 C 6.330777 8.477006 4.247758 3.511517 7.298147 25 C 5.517795 7.689142 2.868507 4.834464 6.619281 26 C 4.024366 4.287829 4.429087 11.333666 4.617045 27 C 4.372418 4.324795 5.201063 11.518746 4.693326 28 C 5.442121 4.869244 6.552431 12.836606 5.519303 29 C 6.135292 5.351724 7.218097 13.914614 6.206447 30 C 5.893347 5.317970 6.687391 13.771185 6.148728 31 C 4.906097 4.807198 5.354910 12.545090 5.404231 32 H 2.098215 2.150215 6.342846 9.564057 1.080494 33 H 3.232648 2.146600 6.114368 12.199547 3.145692 34 H 3.202228 4.927480 1.966937 8.146772 4.305319 35 H 5.104494 6.116489 3.317562 10.935906 6.145200 36 H 6.901332 8.940189 3.346979 7.715123 8.209211 37 H 6.826876 9.047387 4.063641 5.635275 8.037796 38 H 7.997657 10.237845 5.828307 3.487438 9.038747 39 H 6.603434 8.626205 4.888795 3.493173 7.444735 40 H 5.139386 7.188733 2.523424 5.649300 6.209924 41 H 4.155215 4.372996 4.953634 10.722326 4.479363 42 H 7.073304 6.061261 8.293273 14.919000 7.018100 43 H 6.690727 6.008220 7.443074 14.676149 6.926354 44 H 3.255767 3.979204 4.044514 10.890351 4.123808 45 H 2.502184 4.191022 2.731028 9.126937 3.740106 46 H 5.628950 6.876460 3.004055 9.653204 6.615559 47 H 6.645643 7.868863 3.484516 10.566675 7.719455 48 H 6.080902 6.860946 4.186627 11.334617 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335050 1.553700 0.000000 14 C 4.762294 2.551281 1.564316 0.000000 15 C 5.832533 3.921638 2.558872 1.535388 0.000000 16 C 5.436211 2.965914 2.521940 1.506183 2.487805 17 C 7.210426 4.769458 4.811992 3.916853 4.687015 18 C 6.648993 4.352001 4.261478 3.669976 4.361560 19 C 10.301117 8.900604 8.905050 8.914997 9.277654 20 C 7.345695 5.317520 5.269163 4.933197 5.495955 21 C 8.312649 6.334447 6.497534 6.138744 6.788603 22 C 9.181198 7.409071 7.562000 7.335798 7.902924 23 C 9.185226 7.609006 7.601138 7.532383 7.942863 24 C 8.317262 6.786446 6.583934 6.592431 6.877371 25 C 7.354841 5.599150 5.334718 5.232531 5.566716 26 C 3.216471 2.511382 1.526213 2.538025 3.006608 27 C 3.576544 3.563402 2.531939 3.630146 3.686226 28 C 4.216926 4.698327 3.806014 4.781099 4.692890 29 C 4.543119 5.059327 4.349488 5.134533 5.135798 30 C 4.259481 4.380693 3.848674 4.428379 4.669339 31 C 3.604044 3.107279 2.563101 3.124893 3.632420 32 H 3.128629 4.454067 5.201110 6.624737 7.603784 33 H 1.080631 2.860862 3.519081 4.817734 5.829457 34 H 4.300686 2.633961 1.925158 2.514949 3.107309 35 H 4.893988 2.756406 2.167182 1.092588 2.155762 36 H 8.136105 5.727723 5.870999 4.953765 5.687201 37 H 8.550280 6.477412 6.781729 6.302585 7.069212 38 H 10.008971 8.260478 8.517881 8.265957 8.884867 39 H 8.570533 7.253306 6.931609 7.069102 7.214365 40 H 6.821204 5.133870 4.631724 4.609500 4.785473 41 H 3.857953 3.799348 2.721948 3.871899 3.835822 42 H 5.366777 6.103514 5.432285 6.186889 6.105129 43 H 4.927949 5.063784 4.697641 5.102190 5.382966 44 H 2.751304 1.090912 2.188853 2.817119 4.234475 45 H 3.312673 1.090596 2.180955 2.755731 4.191768 46 H 5.994955 4.213036 2.775189 2.167291 1.091779 47 H 6.796048 4.718853 3.511428 2.173521 1.092624 48 H 5.799537 4.243881 2.822652 2.173364 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615142 5.704505 0.000000 20 C 3.596087 2.537545 1.474781 4.229829 0.000000 21 C 4.716972 3.036167 2.503733 3.720636 1.399606 22 C 5.972829 4.412457 3.775678 2.454072 2.420639 23 C 6.317488 5.203862 4.268398 1.436122 2.793709 24 C 5.537286 4.937723 3.764166 2.455447 2.420117 25 C 4.154428 3.755274 2.486270 3.722421 1.399143 26 C 3.866661 6.242878 5.754608 10.281927 6.760435 27 C 4.885345 7.247008 6.567742 10.532134 7.383046 28 C 6.141398 8.539972 7.921678 11.870664 8.765018 29 C 6.585690 8.989277 8.557557 12.909186 9.551818 30 C 5.872030 8.206535 7.956214 12.714922 9.086095 31 C 4.524478 6.840028 6.597470 11.468007 7.751220 32 H 6.774300 7.957602 7.052805 8.817736 7.121524 33 H 5.701590 7.617231 7.188088 11.214158 8.035739 34 H 2.487024 4.230349 3.210625 7.090603 3.800889 35 H 2.119609 4.263429 4.327904 9.794814 5.699087 36 H 3.490988 1.079658 2.207286 6.609305 2.937699 37 H 4.822160 2.755161 2.728327 4.586171 2.159835 38 H 6.860842 5.079872 4.649977 2.672740 3.404137 39 H 6.179313 5.874422 4.633320 2.675159 3.403461 40 H 3.774512 4.019698 2.683994 4.596738 2.149219 41 H 4.908745 7.154318 6.300317 9.778811 6.929021 42 H 7.651469 10.057404 9.635880 13.929377 10.624352 43 H 6.513391 8.760457 8.651374 13.601939 9.856084 44 H 3.364950 5.100207 4.956944 9.801716 6.065831 45 H 2.568490 3.917389 3.500280 8.041155 4.420126 46 H 2.772273 4.813603 4.207725 8.592618 5.106692 47 H 2.698933 4.504277 4.415921 9.460085 5.607687 48 H 3.440136 5.718227 5.414471 10.252808 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786653 2.423848 1.398578 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013324 9.053782 9.017377 7.926570 6.721323 27 C 8.694421 9.601424 9.366919 8.164340 7.084968 28 C 10.077649 10.985410 10.729318 9.507213 8.451366 29 C 10.826221 11.833632 11.705048 10.538864 9.401740 30 C 10.295025 11.402315 11.435761 10.363498 9.137749 31 C 8.936933 10.068052 10.160360 9.137832 7.880401 32 H 7.866641 8.298112 8.033186 7.295581 6.810028 33 H 9.035057 9.989306 10.047208 9.157443 8.112835 34 H 5.114254 5.997726 5.838530 4.730278 3.554187 35 H 6.792626 8.061667 8.388935 7.537093 6.164100 36 H 2.942406 4.260647 5.270333 5.276465 4.277078 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148071 1.083980 2.155238 3.405048 3.871687 39 H 3.870662 3.405179 2.154723 1.084021 2.148195 40 H 3.393443 3.871320 3.392270 2.143893 1.083593 41 H 8.259318 9.051455 8.684884 7.429759 6.452054 42 H 11.904644 12.901142 12.745068 11.559522 10.443941 43 H 11.017374 12.176817 12.294166 11.268721 10.010362 44 H 7.000538 8.154965 8.480586 7.728968 6.503503 45 H 5.335862 6.428287 6.731698 6.032333 4.856121 46 H 6.466307 7.451893 7.321322 6.158932 4.928225 47 H 6.815239 7.969932 8.110018 7.133833 5.818975 48 H 7.846046 8.947725 8.940574 7.825810 6.543756 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393473 1.384085 32 H 5.593580 5.534384 6.330520 7.105648 7.152878 33 H 3.019779 3.469960 3.845134 3.858325 3.447589 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754177 4.036322 4.995200 5.050245 4.094278 36 H 7.295962 8.321784 9.609454 10.027783 9.200202 37 H 8.305047 9.126336 10.494350 11.127862 10.472497 38 H 10.023816 10.615951 12.000479 12.818248 12.341263 39 H 8.158866 8.213245 9.504313 10.629266 10.594888 40 H 5.918625 6.168135 7.513262 8.512990 8.339966 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379067 2.163223 1.083493 44 H 2.740189 3.975966 4.909034 4.966082 4.040705 45 H 3.460736 4.470273 5.690246 6.117328 5.424887 46 H 3.333221 3.681701 4.778961 5.486073 5.257826 47 H 4.013775 4.746850 5.674713 6.000382 5.437282 48 H 2.671087 3.207110 3.963380 4.282208 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445931 0.000000 33 H 2.996493 4.159735 0.000000 34 H 4.437078 4.940130 4.869713 0.000000 35 H 2.818410 7.125876 4.747598 3.513631 0.000000 36 H 7.836480 8.765704 8.550611 5.269024 5.208826 37 H 9.093210 8.317838 9.210010 5.642251 6.802833 38 H 10.992895 9.038449 10.823438 7.017079 8.929191 39 H 9.444487 7.353276 9.433146 5.014709 8.076483 40 H 7.139862 6.469319 7.535063 2.781782 5.624282 41 H 3.366509 5.177426 4.032934 3.162784 4.519462 42 H 3.386875 7.870691 4.620470 6.928485 6.058362 43 H 2.134827 7.948907 3.989421 6.558163 4.566265 44 H 2.807694 5.157418 2.724699 3.622858 2.577277 45 H 4.108363 4.585913 3.808690 2.526581 3.065617 46 H 4.264097 7.361908 6.146342 2.675814 3.060784 47 H 4.441082 8.569697 6.762608 3.924966 2.517526 48 H 3.087276 7.838009 5.632248 3.766524 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338942 0.000000 38 H 4.728226 2.460336 0.000000 39 H 6.286953 4.955021 4.298849 0.000000 40 H 4.741848 4.295193 4.955270 2.475047 0.000000 41 H 8.230028 8.803039 10.088256 7.376125 5.490784 42 H 11.091910 12.211014 13.890068 11.609680 9.535665 43 H 9.704467 11.110590 13.083667 11.552950 9.254551 44 H 5.990847 6.998176 8.950553 8.256212 6.085206 45 H 4.823604 5.433615 7.239472 6.611045 4.565650 46 H 5.825034 6.905028 8.480405 6.379145 4.037504 47 H 5.396785 7.009171 8.906368 7.543262 5.144439 48 H 6.716271 8.127400 9.939378 8.087540 5.699656 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457468 5.962430 4.521265 0.000000 45 H 4.539022 7.172132 6.078911 1.773605 0.000000 46 H 3.520144 6.447666 6.092950 4.761687 4.400290 47 H 4.914603 6.921819 6.018960 4.921172 4.846918 48 H 3.562709 5.185051 4.589839 4.430100 4.751000 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729433 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5996263916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5571764454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000019 -0.000006 0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000330 0.000000347 -0.000000108 2 9 0.000000254 0.000000683 0.000000435 3 9 0.000000318 0.000000769 -0.000000250 4 8 0.000000476 -0.000000019 -0.000000457 5 7 -0.000000332 -0.000000351 0.000000314 6 7 0.000001083 -0.000000035 0.000000759 7 7 0.000000602 -0.000000130 0.000001814 8 7 -0.000001101 -0.000000065 0.000000443 9 7 -0.000000250 -0.000001865 -0.000001182 10 6 0.000000645 -0.000000288 -0.000000310 11 6 0.000000289 -0.000000051 0.000000281 12 6 -0.000000269 -0.000000300 0.000000693 13 6 -0.000000379 0.000000785 0.000000474 14 6 0.000000092 0.000000645 -0.000000214 15 6 -0.000000553 0.000000667 -0.000000156 16 6 0.000000815 -0.000000180 0.000000298 17 6 0.000000036 -0.000000422 0.000000325 18 6 0.000000683 -0.000000124 -0.000001188 19 6 0.000000733 -0.000001979 -0.000000287 20 6 -0.000000267 -0.000000771 -0.000000401 21 6 -0.000000249 -0.000000647 -0.000000663 22 6 -0.000000470 -0.000001119 -0.000000253 23 6 -0.000000473 -0.000001238 -0.000000899 24 6 -0.000000194 -0.000000941 -0.000001554 25 6 -0.000000526 -0.000000609 -0.000000793 26 6 0.000000283 0.000000770 0.000000273 27 6 0.000000091 0.000000501 -0.000000062 28 6 -0.000000855 0.000001046 0.000000716 29 6 0.000000137 0.000001195 0.000000133 30 6 0.000000077 0.000001100 0.000000642 31 6 -0.000000273 0.000001100 0.000000624 32 1 0.000000463 -0.000000628 0.000000555 33 1 0.000000299 0.000000314 0.000000697 34 1 -0.000000233 -0.000000120 -0.000000039 35 1 -0.000000008 0.000000793 0.000000200 36 1 0.000000005 -0.000000436 0.000000029 37 1 0.000000092 -0.000000891 -0.000000313 38 1 0.000000018 -0.000001476 -0.000000468 39 1 -0.000000136 -0.000001109 -0.000000922 40 1 -0.000000229 -0.000000473 -0.000000483 41 1 -0.000000133 0.000000440 0.000000000 42 1 -0.000000082 0.000001339 0.000000571 43 1 0.000000115 0.000001370 0.000000746 44 1 0.000000618 0.000000195 0.000000477 45 1 0.000000100 0.000000283 0.000000410 46 1 -0.000000309 0.000000483 -0.000000400 47 1 -0.000000340 0.000000679 -0.000000362 48 1 -0.000000333 0.000000763 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001979 RMS 0.000000645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001091 RMS 0.000000194 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -2.29D-10 DEPred=-3.45D-10 R= 6.64D-01 Trust test= 6.64D-01 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00254 0.00324 0.00516 0.00637 Eigenvalues --- 0.00936 0.01294 0.01390 0.01459 0.01653 Eigenvalues --- 0.01745 0.01842 0.02007 0.02021 0.02100 Eigenvalues --- 0.02135 0.02149 0.02161 0.02171 0.02204 Eigenvalues --- 0.02216 0.02223 0.02241 0.02249 0.02253 Eigenvalues --- 0.02276 0.02291 0.02363 0.02487 0.02553 Eigenvalues --- 0.02638 0.03161 0.03676 0.04461 0.04877 Eigenvalues --- 0.05107 0.05281 0.05524 0.05558 0.05627 Eigenvalues --- 0.06040 0.06081 0.06414 0.07548 0.07959 Eigenvalues --- 0.07986 0.08217 0.09034 0.09445 0.11621 Eigenvalues --- 0.13213 0.14098 0.15301 0.15736 0.15750 Eigenvalues --- 0.15841 0.15976 0.15990 0.16004 0.16008 Eigenvalues --- 0.16028 0.16039 0.16133 0.16419 0.17409 Eigenvalues --- 0.18282 0.19139 0.19832 0.21159 0.22129 Eigenvalues --- 0.22291 0.22950 0.23298 0.23824 0.23963 Eigenvalues --- 0.24241 0.24731 0.24904 0.24946 0.25425 Eigenvalues --- 0.25503 0.25869 0.26707 0.27528 0.28131 Eigenvalues --- 0.28446 0.29556 0.30323 0.30622 0.31665 Eigenvalues --- 0.32240 0.33414 0.34021 0.34417 0.34560 Eigenvalues --- 0.34576 0.34710 0.34825 0.35126 0.35403 Eigenvalues --- 0.35506 0.35531 0.35591 0.35640 0.35666 Eigenvalues --- 0.35872 0.36061 0.36236 0.37129 0.37675 Eigenvalues --- 0.39711 0.40327 0.41225 0.41823 0.42738 Eigenvalues --- 0.44024 0.44747 0.45396 0.45980 0.46555 Eigenvalues --- 0.46841 0.47098 0.47697 0.48084 0.48439 Eigenvalues --- 0.49517 0.50465 0.51404 0.52595 0.53203 Eigenvalues --- 0.53876 0.55330 0.55869 0.58360 0.60394 Eigenvalues --- 0.63274 0.70730 1.28852 Eigenvalue 1 is 2.36D-07 Eigenvector: D63 D65 D67 D64 D66 1 0.30473 0.29275 0.25759 0.24730 0.23532 D18 D15 D68 D17 D19 1 0.21696 0.20115 0.20016 0.17689 0.17648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.95877495D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.28340 -0.00923 1.54127 0.01550 -0.26414 Iteration 1 RMS(Cart)= 0.00007035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00002 3.27946 R2 3.24842 0.00000 0.00000 0.00001 0.00001 3.24842 R3 2.56285 0.00000 0.00000 -0.00001 -0.00001 2.56284 R4 2.53569 0.00000 0.00000 0.00000 0.00001 2.53570 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00001 0.00001 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00001 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 -0.00001 -0.00001 2.46014 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00002 0.00003 2.71390 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00001 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 -0.00001 -0.00001 2.10680 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26126 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 0.00001 0.00001 2.01129 A10 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 -0.00001 -0.00001 2.14403 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95485 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85571 0.00000 0.00000 -0.00003 -0.00002 1.85569 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91801 0.00000 0.00001 0.00001 0.00002 1.91803 A20 1.89863 0.00000 0.00000 0.00000 -0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 -0.00001 -0.00001 1.92922 A23 1.86681 0.00000 0.00000 -0.00001 -0.00001 1.86680 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91666 A25 1.90681 0.00000 0.00000 0.00001 0.00001 1.90682 A26 1.92701 0.00000 0.00000 0.00001 0.00001 1.92702 A27 1.94219 0.00000 0.00000 0.00001 0.00001 1.94220 A28 1.92728 0.00000 0.00000 -0.00003 -0.00003 1.92726 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00001 0.00001 1.91557 A31 1.90362 0.00000 0.00000 0.00001 0.00001 1.90363 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00001 0.00001 1.92022 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98439 A40 2.14171 0.00000 0.00000 -0.00001 -0.00001 2.14170 A41 2.15701 0.00000 0.00000 0.00001 0.00002 2.15703 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 -0.00001 2.20844 A48 2.11428 0.00000 0.00000 0.00001 0.00001 2.11429 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00001 0.00001 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00001 0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 -0.00001 2.11988 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08220 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14011 0.00000 0.00000 0.00002 0.00002 3.14012 A85 3.14382 0.00000 0.00000 -0.00001 -0.00001 3.14381 D1 -0.00064 0.00000 0.00000 -0.00002 -0.00002 -0.00066 D2 3.12913 0.00000 -0.00001 0.00000 0.00000 3.12913 D3 0.00840 0.00000 0.00000 0.00002 0.00002 0.00841 D4 -3.11024 0.00000 0.00000 0.00003 0.00003 -3.11021 D5 1.21050 0.00000 0.00001 -0.00002 -0.00001 1.21049 D6 -0.90691 0.00000 0.00001 -0.00001 0.00000 -0.90691 D7 -3.00544 0.00000 0.00001 -0.00001 0.00000 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00001 0.00001 3.13700 D12 -3.07601 0.00000 0.00000 0.00001 0.00001 -3.07601 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0.00000 0.00000 -0.00001 0.00000 -3.11394 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01747 D89 3.14011 0.00000 0.00000 -0.00001 -0.00002 3.14009 D90 0.00201 0.00000 0.00000 -0.00001 -0.00001 0.00201 D91 0.00865 0.00000 0.00000 -0.00001 -0.00002 0.00863 D92 -3.12944 0.00000 0.00000 -0.00001 -0.00001 -3.12945 D93 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D94 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00001 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00001 0.00001 -3.10662 D102 0.02493 0.00000 0.00000 0.00001 0.00001 0.02494 D103 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D104 3.13225 0.00000 0.00000 0.00002 0.00002 3.13227 D105 -0.02619 0.00000 0.00000 -0.00003 -0.00003 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-3.13968 0.00000 0.00000 0.00001 0.00001 -3.13966 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000399 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-7.632501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988449 7.925360 6.666806 2 9 0 -2.032125 10.800118 2.837298 3 9 0 2.387663 9.510097 -0.021456 4 8 0 1.075914 8.398720 4.442600 5 7 0 1.120263 11.153835 5.092978 6 7 0 2.125666 10.890998 5.957620 7 7 0 2.739704 12.499694 4.489731 8 7 0 -0.505155 7.357792 6.483463 9 7 0 3.779360 4.284684 11.994531 10 6 0 3.068266 11.722608 5.555699 11 6 0 1.508201 12.107753 4.225969 12 6 0 -0.107314 10.392674 5.135196 13 6 0 -0.066075 9.168022 4.179943 14 6 0 -1.360494 8.308899 4.362912 15 6 0 -1.357639 7.090885 3.428118 16 6 0 -1.491090 7.853111 5.792522 17 6 0 -2.205312 7.240889 8.035429 18 6 0 -0.886363 7.012585 7.763423 19 6 0 2.993036 4.749929 11.280838 20 6 0 0.113081 6.438047 8.683202 21 6 0 -0.103990 6.415803 10.065691 22 6 0 0.834668 5.860875 10.920540 23 6 0 2.016617 5.324415 10.398195 24 6 0 2.249122 5.351158 9.019333 25 6 0 1.301589 5.904891 8.172528 26 6 0 0.048604 9.657468 2.738896 27 6 0 1.174549 9.344540 1.979855 28 6 0 1.292245 9.826346 0.686051 29 6 0 0.322410 10.622760 0.099395 30 6 0 -0.806452 10.941924 0.845660 31 6 0 -0.921992 10.458211 2.137314 32 1 0 4.026042 11.775279 6.053052 33 1 0 0.868687 12.478459 3.437704 34 1 0 0.945606 7.984847 5.312577 35 1 0 -2.220469 8.939449 4.125007 36 1 0 -2.753148 7.028162 8.941123 37 1 0 -1.004559 6.851870 10.484454 38 1 0 0.662349 5.848868 11.990670 39 1 0 3.167209 4.937503 8.617947 40 1 0 1.476066 5.923185 7.103230 41 1 0 1.956066 8.733232 2.410515 42 1 0 0.450960 10.982981 -0.914006 43 1 0 -1.596953 11.561103 0.438621 44 1 0 -0.943616 11.046081 4.882717 45 1 0 -0.223712 10.055657 6.165859 46 1 0 -0.469818 6.482098 3.610137 47 1 0 -2.246559 6.478216 3.596313 48 1 0 -1.352023 7.410926 2.383757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883024 0.000000 3 F 8.726215 5.419517 0.000000 4 O 4.657274 4.243067 4.783686 0.000000 5 N 5.457243 3.892398 5.519566 2.831187 0.000000 6 N 5.954169 5.199221 6.142059 3.099793 1.351860 7 N 7.646955 5.328174 5.423322 4.425879 2.190395 8 N 2.553918 5.241734 7.437392 2.783600 4.357221 9 N 9.351065 12.652240 13.176711 9.014742 10.093933 10 C 7.234463 5.852750 6.038467 4.031959 2.081425 11 C 6.608325 4.021471 5.055877 3.740418 1.346165 12 C 4.090771 3.025102 5.796112 2.419829 1.445024 13 C 4.033481 2.886483 4.877458 1.401768 2.486862 14 C 2.846975 2.997459 5.891880 2.439365 3.844583 15 C 3.720886 3.816073 5.637326 2.943091 5.041758 16 C 1.735418 4.208434 7.182804 2.951184 4.266533 17 C 1.718991 6.302275 9.547677 5.001543 5.918498 18 C 2.540569 6.318614 8.806882 4.098751 5.320505 19 C 8.194560 11.539082 12.278743 7.984393 9.099830 20 C 3.987159 7.602905 9.506960 4.770114 6.011887 21 C 4.706515 8.671193 10.841288 6.078098 6.976792 22 C 6.080508 9.897142 11.638552 6.961505 7.877656 23 C 6.763051 10.175599 11.235068 6.767967 7.932901 24 C 6.292301 9.286431 9.952479 5.622324 7.096594 25 C 4.975331 7.971297 9.017674 4.492491 6.088343 26 C 5.258552 2.375872 3.621113 2.354235 2.988189 27 C 6.427452 3.624455 2.346125 2.639966 3.601114 28 C 7.596547 4.077688 1.341834 4.024498 4.605737 29 C 7.833814 3.615440 2.349020 4.937363 5.084730 30 C 6.909885 2.342863 3.606160 4.790529 4.668709 31 C 5.585864 1.356198 4.063623 3.680690 3.659323 32 H 8.025065 6.927728 6.686927 4.764239 3.122737 33 H 6.784933 3.404707 4.804607 4.206784 2.134912 34 H 4.161042 4.787447 5.732174 0.972178 3.181386 35 H 2.842343 2.270630 6.225246 3.355502 4.123223 36 H 2.456186 7.211395 10.626184 6.064392 6.843444 37 H 4.434257 8.667385 11.355505 6.574580 7.217326 38 H 6.781126 10.749850 12.675665 7.977852 8.713812 39 H 7.115220 9.737517 9.805896 5.812663 7.433584 40 H 4.912338 7.368179 8.028581 3.656138 5.614928 41 H 6.573956 4.512187 2.589262 2.239629 3.708570 42 H 8.868331 4.502381 2.591690 5.980152 6.046571 43 H 7.344738 2.553845 4.505049 5.759925 5.404828 44 H 4.135603 2.330041 6.124344 3.358679 2.077358 45 H 3.526030 3.860557 6.737936 2.721045 2.040426 46 H 4.215417 4.656542 5.524713 2.599177 5.152893 47 H 3.474558 4.393282 6.614875 3.929804 5.952891 48 H 4.613788 3.486382 4.916993 3.333084 5.240367 6 7 8 9 10 6 N 0.000000 7 N 2.262663 0.000000 8 N 4.436359 6.398690 0.000000 9 N 9.100681 11.175389 7.627118 0.000000 10 C 1.319701 1.359450 5.716792 9.863414 0.000000 11 C 2.204625 1.319010 5.631342 11.256515 2.085743 12 C 2.431236 3.600231 3.344640 9.973178 3.468409 13 C 3.306435 4.366738 2.962420 9.985097 4.271149 14 C 4.622083 5.864339 2.476479 10.042611 5.717524 15 C 5.742183 6.868075 3.183254 10.375305 6.750415 16 C 4.726197 6.417757 1.301848 8.886858 5.984716 17 C 6.033072 8.042400 2.304951 7.760796 7.351564 18 C 5.232144 7.346685 1.379415 6.863869 6.534329 19 C 8.173231 10.307384 6.484836 1.159361 9.022257 20 C 5.595361 7.824827 2.463128 5.389200 6.814762 21 C 6.471088 8.728783 3.725672 4.831408 7.652805 22 C 7.183271 9.437075 4.870681 3.508426 8.254114 23 C 7.121618 9.322952 5.081248 2.595495 8.092750 24 C 6.330810 8.477000 4.247735 3.511524 7.298160 25 C 5.517806 7.689122 2.868481 4.834473 6.619273 26 C 4.024422 4.287854 4.429102 11.333673 4.617093 27 C 4.372502 4.324832 5.201063 11.518721 4.693403 28 C 5.442199 4.869282 6.552435 12.836569 5.519379 29 C 6.135347 5.351750 7.218117 13.914596 6.206500 30 C 5.893390 5.317998 6.687422 13.771196 6.148770 31 C 4.906146 4.807237 5.354938 12.545114 5.404278 32 H 2.098211 2.150214 6.342807 9.564050 1.080495 33 H 3.232647 2.146605 6.114354 12.199560 3.145689 34 H 3.202240 4.927444 1.966947 8.146771 4.305305 35 H 5.104499 6.116509 3.317568 10.935913 6.145208 36 H 6.901132 8.940021 3.346972 7.715157 8.209007 37 H 6.826792 9.047327 4.063655 5.635305 8.037700 38 H 7.997628 10.237821 5.828313 3.487470 9.038700 39 H 6.603503 8.626219 4.888770 3.493168 7.444784 40 H 5.139414 7.188716 2.523380 5.649307 6.209933 41 H 4.155319 4.373037 4.953620 10.722283 4.479458 42 H 7.073356 6.061282 8.293293 14.918974 7.018150 43 H 6.690762 6.008247 7.443115 14.676174 6.926388 44 H 3.255758 3.979230 4.044516 10.890404 4.123808 45 H 2.502146 4.191009 2.731036 9.127000 3.740072 46 H 5.628998 6.876495 3.004013 9.653093 6.615603 47 H 6.645658 7.868875 3.484505 10.566615 7.719469 48 H 6.080931 6.860970 4.186598 11.334526 6.941958 11 12 13 14 15 11 C 0.000000 12 C 2.525485 0.000000 13 C 3.335038 1.553699 0.000000 14 C 4.762296 2.551275 1.564319 0.000000 15 C 5.832544 3.921638 2.558882 1.535384 0.000000 16 C 5.436158 2.965855 2.521918 1.506182 2.487812 17 C 7.210307 4.769350 4.811960 3.916854 4.687042 18 C 6.648929 4.351954 4.261469 3.669974 4.361548 19 C 10.301140 8.900655 8.905079 8.914999 9.277589 20 C 7.345669 5.317518 5.269175 4.933196 5.495919 21 C 8.312630 6.334454 6.497552 6.138754 6.788574 22 C 9.181199 7.409099 7.562025 7.335806 7.902881 23 C 9.185235 7.609041 7.601157 7.532375 7.942795 24 C 8.317264 6.786472 6.583942 6.592406 6.877285 25 C 7.354829 5.599160 5.334723 5.232506 5.566642 26 C 3.216474 2.511392 1.526212 2.538036 3.006642 27 C 3.576548 3.563415 2.531934 3.630146 3.686246 28 C 4.216928 4.698338 3.806009 4.781106 4.692927 29 C 4.543117 5.059337 4.349488 5.134559 5.135865 30 C 4.259490 4.380705 3.848678 4.428413 4.669411 31 C 3.604068 3.107296 2.563105 3.124918 3.632472 32 H 3.128625 4.454065 5.201130 6.624738 7.603806 33 H 1.080631 2.860866 3.519047 4.817727 5.829458 34 H 4.300649 2.633959 1.925166 2.514950 3.107297 35 H 4.894009 2.756405 2.167182 1.092588 2.155764 36 H 8.135971 5.727606 5.870963 4.953766 5.687232 37 H 8.550258 6.477415 6.781754 6.302611 7.069206 38 H 10.008980 8.260513 8.517913 8.265975 8.884832 39 H 8.570546 7.253340 6.931616 7.069068 7.214265 40 H 6.821184 5.133867 4.631715 4.609453 4.785380 41 H 3.857959 3.799364 2.721943 3.871884 3.835813 42 H 5.366770 6.103522 5.432285 6.186917 6.105202 43 H 4.927962 5.063799 4.697649 5.102235 5.383049 44 H 2.751340 1.090911 2.188852 2.817118 4.234484 45 H 3.312672 1.090595 2.180965 2.755732 4.191765 46 H 5.994982 4.213054 2.775226 2.167297 1.091778 47 H 6.796055 4.718846 3.511437 2.173518 1.092625 48 H 5.799552 4.243882 2.822646 2.173357 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226349 1.365920 0.000000 19 C 7.736843 6.615164 5.704521 0.000000 20 C 3.596081 2.537541 1.474780 4.229846 0.000000 21 C 4.716977 3.036163 2.503736 3.720657 1.399603 22 C 5.972832 4.412458 3.775681 2.454092 2.420640 23 C 6.317479 5.203866 4.268400 1.436136 2.793712 24 C 5.537261 4.937726 3.764162 2.455462 2.420121 25 C 4.154401 3.755269 2.486260 3.722435 1.399141 26 C 3.866652 6.242856 5.754602 10.281945 6.760444 27 C 4.885327 7.246985 6.567727 10.532124 7.383040 28 C 6.141389 8.539956 7.921666 11.870645 8.765012 29 C 6.585699 8.989275 8.557559 12.909185 9.551826 30 C 5.872047 8.206537 7.956226 12.714946 9.086116 31 C 4.524485 6.840017 6.597477 11.468040 7.751241 32 H 6.774218 7.957405 7.052684 8.817732 7.121447 33 H 5.701540 7.617131 7.188034 11.214178 8.035718 34 H 2.487004 4.230329 3.210616 7.090614 3.800895 35 H 2.119606 4.263418 4.327899 9.794827 5.699088 36 H 3.490991 1.079657 2.207285 6.609330 2.937691 37 H 4.822180 2.755153 2.728335 4.586191 2.159833 38 H 6.860854 5.079875 4.649985 2.672757 3.404140 39 H 6.179283 5.874427 4.633316 2.675165 3.403467 40 H 3.774465 4.019687 2.683975 4.596752 2.149215 41 H 4.908714 7.154286 6.300290 9.778785 6.929002 42 H 7.651482 10.057407 9.635884 13.929369 10.624359 43 H 6.513422 8.760470 8.651398 13.601976 9.856117 44 H 3.364897 5.100094 4.956898 9.801771 6.065828 45 H 2.568431 3.917263 3.500229 8.041220 4.420130 46 H 2.772270 4.813617 4.207697 8.592521 5.106633 47 H 2.698964 4.504344 4.415936 9.460035 5.607669 48 H 3.440138 5.718252 5.414455 10.252731 6.540339 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408041 1.399156 0.000000 24 C 2.786660 2.423857 1.398583 0.000000 25 C 2.412623 2.787745 2.408695 1.386188 0.000000 26 C 8.013339 9.053801 9.017388 7.926567 6.721322 27 C 8.694418 9.601421 9.366906 8.164316 7.084951 28 C 10.077645 10.985404 10.729298 9.507182 8.451345 29 C 10.826235 11.833644 11.705045 10.538847 9.401732 30 C 10.295057 11.402348 11.435779 10.363499 9.137753 31 C 8.936965 10.068088 10.160386 9.137841 7.880409 32 H 7.866539 8.298041 8.033163 7.295588 6.810014 33 H 9.035049 9.989315 10.047215 9.157434 8.112815 34 H 5.114259 5.997734 5.838534 4.730276 3.554189 35 H 6.792643 8.061684 8.388937 7.537075 6.164078 36 H 2.942393 4.260643 5.270339 5.276473 4.277075 37 H 1.084685 2.134244 3.386453 3.871067 3.400013 38 H 2.148077 1.083981 2.155242 3.405056 3.871688 39 H 3.870669 3.405187 2.154726 1.084022 2.148203 40 H 3.393438 3.871321 3.392273 2.143893 1.083593 41 H 8.259299 9.051436 8.684857 7.429723 6.452027 42 H 11.904656 12.901151 12.745060 11.559500 10.443930 43 H 11.017419 12.176864 12.294197 11.268732 10.010375 44 H 7.000547 8.154996 8.480621 7.728992 6.503510 45 H 5.335875 6.428324 6.731745 6.032373 4.856143 46 H 6.466251 7.451818 7.321224 6.158819 4.928130 47 H 6.815229 7.969904 8.109964 7.133761 5.818917 48 H 7.846016 8.947678 8.940497 7.825711 6.543674 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385611 0.000000 29 C 2.823778 2.428192 1.385287 0.000000 30 C 2.442394 2.786108 2.382125 1.390362 0.000000 31 C 1.394685 2.379189 2.721813 2.393476 1.384088 32 H 5.593637 5.534477 6.330616 7.105717 7.152930 33 H 3.019745 3.469916 3.845088 3.858282 3.447567 34 H 3.197829 3.606690 4.991595 5.875732 5.636254 35 H 2.754188 4.036326 4.995215 5.050280 4.094322 36 H 7.295937 8.321759 9.609436 10.027779 9.200200 37 H 8.305071 9.126342 10.494357 11.127889 10.472542 38 H 10.023843 10.615954 12.000479 12.818269 12.341306 39 H 8.158860 8.213217 9.504275 10.629240 10.594880 40 H 5.918609 6.168108 7.513232 8.512969 8.339953 41 H 2.144867 1.081635 2.146936 3.403002 3.867634 42 H 3.906734 3.403308 2.146101 1.083175 2.163145 43 H 3.409245 3.869079 3.379063 2.163219 1.083492 44 H 2.740204 3.975987 4.909057 4.966104 4.040729 45 H 3.460750 4.470285 5.690256 6.117339 5.424903 46 H 3.333286 3.681758 4.779032 5.486166 5.257919 47 H 4.013798 4.746865 5.674745 6.000440 5.437342 48 H 2.671110 3.207112 3.963409 4.282279 3.889902 31 32 33 34 35 31 C 0.000000 32 H 6.445984 0.000000 33 H 2.996489 4.159735 0.000000 34 H 4.437087 4.940118 4.869663 0.000000 35 H 2.818440 7.125882 4.747617 3.513633 0.000000 36 H 7.836465 8.765473 8.550500 5.269002 5.208814 37 H 9.093253 8.317706 9.210008 5.642260 6.802866 38 H 10.992943 9.038368 10.823459 7.017091 8.929220 39 H 9.444489 7.353330 9.433140 5.014708 8.076456 40 H 7.139851 6.469333 7.535026 2.781776 5.624237 41 H 3.366513 5.177541 4.032894 3.162763 4.519453 42 H 3.386878 7.870760 4.620426 6.928479 6.058400 43 H 2.134831 7.948949 3.989414 6.558175 4.566321 44 H 2.807721 5.157414 2.724741 3.622857 2.577281 45 H 4.108384 4.585873 3.808692 2.526588 3.065622 46 H 4.264170 7.361954 6.146355 2.675814 3.060792 47 H 4.441116 8.569712 6.762605 3.924973 2.517511 48 H 3.087330 7.838041 5.632251 3.766493 2.474375 36 37 38 39 40 36 H 0.000000 37 H 2.338913 0.000000 38 H 4.728223 2.460341 0.000000 39 H 6.286965 4.955027 4.298856 0.000000 40 H 4.741844 4.295187 4.955272 2.475055 0.000000 41 H 8.229995 8.803029 10.088242 7.376085 5.490751 42 H 11.091911 12.211041 13.890085 11.609649 9.535642 43 H 9.704478 11.110651 13.083727 11.552951 9.254544 44 H 5.990721 6.998184 8.950594 8.256243 6.085196 45 H 4.823471 5.433621 7.239516 6.611095 4.565658 46 H 5.825049 6.904992 8.480337 6.379020 4.037394 47 H 5.396857 7.009185 8.906348 7.543174 5.144362 48 H 6.716302 8.127397 9.939341 8.087423 5.699552 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950673 2.521462 0.000000 44 H 4.457489 5.962452 4.521293 0.000000 45 H 4.539036 7.172141 6.078932 1.773599 0.000000 46 H 3.520172 6.447764 6.093049 4.761711 4.400297 47 H 4.914598 6.921885 6.019032 4.921167 4.846912 48 H 3.562676 5.185129 4.589936 4.430118 4.750998 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729430 0.0654510 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5996159303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5571659760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000120 0.000026 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3623 145. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2714 2646. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000002128 -0.000002562 -0.000000001 2 9 -0.000000116 0.000001376 0.000002651 3 9 -0.000001565 0.000001689 0.000001161 4 8 -0.000001348 0.000000108 0.000003138 5 7 -0.000000033 -0.000000968 -0.000000019 6 7 -0.000001125 0.000000603 -0.000001557 7 7 -0.000000971 0.000000493 0.000001214 8 7 0.000005174 -0.000000450 -0.000004189 9 7 -0.000000636 -0.000001938 -0.000000629 10 6 0.000005524 -0.000001649 0.000002392 11 6 -0.000003145 -0.000001569 0.000000806 12 6 0.000003287 0.000003033 -0.000000523 13 6 0.000001409 -0.000002966 0.000001506 14 6 0.000003478 0.000003261 0.000002544 15 6 -0.000002720 0.000000554 -0.000000952 16 6 -0.000009194 0.000000644 0.000001140 17 6 -0.000000810 0.000001365 -0.000001977 18 6 -0.000002986 -0.000002240 0.000004018 19 6 -0.000006035 0.000002033 -0.000007328 20 6 0.000000849 -0.000000124 -0.000001766 21 6 0.000001072 -0.000002612 0.000002491 22 6 0.000002900 -0.000002486 -0.000003080 23 6 0.000002469 -0.000002620 0.000002015 24 6 -0.000002115 -0.000000873 0.000003546 25 6 0.000003373 -0.000002170 -0.000000976 26 6 -0.000000718 0.000000947 -0.000000314 27 6 0.000000547 0.000000391 0.000001014 28 6 0.000001356 0.000000755 -0.000001998 29 6 0.000000228 0.000000619 0.000000372 30 6 -0.000000220 0.000000314 0.000001898 31 6 0.000001851 0.000000990 -0.000001641 32 1 -0.000000145 -0.000000247 0.000000103 33 1 0.000001386 0.000000628 -0.000000055 34 1 0.000000008 0.000001181 -0.000003329 35 1 -0.000000239 0.000000601 -0.000000467 36 1 -0.000000493 0.000000301 0.000000666 37 1 -0.000000182 -0.000000402 0.000000072 38 1 -0.000000133 -0.000001076 -0.000001005 39 1 -0.000000867 -0.000000587 -0.000001206 40 1 -0.000000118 -0.000000691 -0.000000407 41 1 -0.000000661 0.000001269 -0.000000178 42 1 0.000000040 0.000001340 0.000000479 43 1 -0.000000338 0.000001294 0.000001140 44 1 -0.000000291 0.000001317 -0.000000475 45 1 -0.000000925 -0.000001771 0.000000398 46 1 0.000000548 0.000000898 0.000000163 47 1 0.000000629 0.000001366 -0.000000244 48 1 -0.000000128 0.000000632 -0.000000609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009194 RMS 0.000002023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009337 RMS 0.000001276 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= 8.90D-10 DEPred=-7.63D-11 R=-1.17D+01 Trust test=-1.17D+01 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00224 0.00284 0.00359 0.00701 Eigenvalues --- 0.00801 0.01083 0.01470 0.01562 0.01641 Eigenvalues --- 0.01837 0.01969 0.01992 0.02087 0.02108 Eigenvalues --- 0.02153 0.02168 0.02171 0.02186 0.02206 Eigenvalues --- 0.02215 0.02223 0.02240 0.02250 0.02254 Eigenvalues --- 0.02282 0.02296 0.02317 0.02434 0.02496 Eigenvalues --- 0.02675 0.03358 0.03662 0.04509 0.04658 Eigenvalues --- 0.04981 0.05040 0.05306 0.05504 0.05642 Eigenvalues --- 0.05956 0.06051 0.06345 0.06763 0.07515 Eigenvalues --- 0.07987 0.08114 0.09036 0.09505 0.12381 Eigenvalues --- 0.13826 0.14752 0.15073 0.15566 0.15714 Eigenvalues --- 0.15905 0.15976 0.15989 0.16003 0.16011 Eigenvalues --- 0.16021 0.16045 0.16138 0.16649 0.17398 Eigenvalues --- 0.18137 0.18857 0.20307 0.21843 0.22059 Eigenvalues --- 0.22631 0.22822 0.23104 0.23552 0.23965 Eigenvalues --- 0.24023 0.24544 0.24841 0.24935 0.25053 Eigenvalues --- 0.25446 0.25772 0.27003 0.27445 0.27951 Eigenvalues --- 0.28570 0.29523 0.30151 0.30746 0.31717 Eigenvalues --- 0.32284 0.33222 0.34398 0.34476 0.34536 Eigenvalues --- 0.34698 0.34725 0.34884 0.35186 0.35402 Eigenvalues --- 0.35503 0.35550 0.35610 0.35655 0.35688 Eigenvalues --- 0.35790 0.36057 0.36450 0.36976 0.37779 Eigenvalues --- 0.38417 0.39605 0.41016 0.41534 0.42518 Eigenvalues --- 0.43377 0.44331 0.45407 0.45912 0.46478 Eigenvalues --- 0.46781 0.47140 0.47735 0.47916 0.48905 Eigenvalues --- 0.49279 0.50665 0.51121 0.52218 0.52644 Eigenvalues --- 0.53326 0.53901 0.55090 0.56848 0.59738 Eigenvalues --- 0.63276 0.69078 1.28654 Eigenvalue 1 is 3.01D-07 Eigenvector: D19 D18 D17 D13 D75 1 -0.37704 -0.37602 -0.34865 0.25175 0.22700 D76 D73 D74 D12 D9 1 0.22694 0.20734 0.20727 0.19183 -0.16523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-7.60050595D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01085 -0.10884 0.05685 1.02396 0.01718 Iteration 1 RMS(Cart)= 0.00007867 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 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 -0.00001 0.00000 0.00000 3.24842 R3 2.56284 0.00000 0.00001 0.00000 0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 -0.00001 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83715 0.00000 -0.00001 0.00000 -0.00001 1.83714 R7 2.55465 0.00000 0.00000 0.00000 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 -0.00001 0.00000 -0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00001 0.00000 0.00001 2.46014 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71390 -0.00001 -0.00002 0.00000 -0.00002 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 0.00000 -0.00001 2.64293 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 0.00000 -0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10680 0.00000 0.00001 0.00000 0.00002 2.10682 A5 2.26126 0.00000 -0.00001 0.00000 -0.00002 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01129 0.00000 -0.00001 0.00000 -0.00001 2.01128 A10 2.12194 0.00000 0.00001 0.00000 0.00000 2.12194 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14403 0.00000 0.00001 0.00000 0.00001 2.14404 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95485 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85569 0.00000 0.00003 0.00000 0.00003 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91803 0.00000 -0.00001 0.00000 -0.00001 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 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0.00000 -0.00002 0.00000 -0.00002 -0.00869 D124 -3.13966 0.00000 -0.00001 0.00000 -0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000461 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-1.109633D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925160 6.666753 2 9 0 -2.032085 10.800158 2.837373 3 9 0 2.387646 9.510117 -0.021458 4 8 0 1.075920 8.398691 4.442612 5 7 0 1.120326 11.153828 5.092943 6 7 0 2.125796 10.890962 5.957494 7 7 0 2.739695 12.499749 4.489651 8 7 0 -0.505156 7.357798 6.483472 9 7 0 3.779306 4.284762 11.994630 10 6 0 3.068357 11.722608 5.555549 11 6 0 1.508178 12.107804 4.225960 12 6 0 -0.107252 10.392678 5.135213 13 6 0 -0.066051 9.168017 4.179968 14 6 0 -1.360492 8.308931 4.362934 15 6 0 -1.357676 7.090944 3.428098 16 6 0 -1.491110 7.853082 5.792525 17 6 0 -2.205359 7.240708 8.035379 18 6 0 -0.886384 7.012508 7.763408 19 6 0 2.993006 4.749991 11.280900 20 6 0 0.113072 6.438013 8.683201 21 6 0 -0.104017 6.415788 10.065690 22 6 0 0.834641 5.860895 10.920558 23 6 0 2.016604 5.324449 10.398238 24 6 0 2.249128 5.351175 9.019383 25 6 0 1.301601 5.904875 8.172551 26 6 0 0.048621 9.657471 2.738921 27 6 0 1.174557 9.344548 1.979867 28 6 0 1.292235 9.826354 0.686059 29 6 0 0.322386 10.622760 0.099416 30 6 0 -0.806462 10.941930 0.845701 31 6 0 -0.921975 10.458226 2.137358 32 1 0 4.026168 11.775269 6.052832 33 1 0 0.868610 12.478539 3.437753 34 1 0 0.945606 7.984821 5.312585 35 1 0 -2.220450 8.939512 4.125047 36 1 0 -2.753210 7.027918 8.941051 37 1 0 -1.004597 6.851853 10.484433 38 1 0 0.662309 5.848907 11.990685 39 1 0 3.167228 4.937534 8.618015 40 1 0 1.476097 5.923154 7.103257 41 1 0 1.956082 8.733246 2.410520 42 1 0 0.450919 10.982977 -0.913990 43 1 0 -1.596972 11.561109 0.438678 44 1 0 -0.943551 11.046093 4.882742 45 1 0 -0.223639 10.055658 6.165878 46 1 0 -0.469842 6.482161 3.610074 47 1 0 -2.246584 6.478267 3.596310 48 1 0 -1.352095 7.411012 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657312 4.243056 4.783703 0.000000 5 N 5.457439 3.892348 5.519510 2.831198 0.000000 6 N 5.954416 5.199171 6.141919 3.099761 1.351857 7 N 7.647148 5.328087 5.423278 4.425950 2.190393 8 N 2.553919 5.241697 7.437398 2.783589 4.357247 9 N 9.351043 12.652194 13.176776 9.014749 10.093935 10 C 7.234703 5.852684 6.038335 4.031979 2.081427 11 C 6.608488 4.021390 5.055888 3.740495 1.346165 12 C 4.090949 3.025077 5.796093 2.419829 1.445020 13 C 4.033548 2.886474 4.877463 1.401763 2.486857 14 C 2.846978 2.997429 5.891882 2.439366 3.844582 15 C 3.720806 3.816025 5.637311 2.943098 5.041748 16 C 1.735411 4.208424 7.182821 2.951203 4.266607 17 C 1.718989 6.302299 9.547699 5.001569 5.918667 18 C 2.540568 6.318603 8.806900 4.098760 5.320602 19 C 8.194540 11.539030 12.278785 7.984386 9.099828 20 C 3.987158 7.602875 9.506977 4.770108 6.011940 21 C 4.706509 8.671142 10.841301 6.078089 6.976837 22 C 6.080499 9.897086 11.638572 6.961495 7.877680 23 C 6.763044 10.175557 11.235104 6.767964 7.932914 24 C 6.292299 9.286411 9.952527 5.622331 7.096612 25 C 4.975335 7.971285 9.017708 4.492494 6.088379 26 C 5.258601 2.375872 3.621111 2.354237 2.988153 27 C 6.427489 3.624455 2.346125 2.639978 3.601066 28 C 7.596575 4.077690 1.341831 4.024513 4.605689 29 C 7.833833 3.615441 2.349018 4.937372 5.084689 30 C 6.909909 2.342863 3.606159 4.790531 4.668670 31 C 5.585909 1.356202 4.063618 3.680688 3.659282 32 H 8.025325 6.927659 6.686754 4.764248 3.122739 33 H 6.785058 3.404622 4.804700 4.206884 2.134918 34 H 4.161074 4.787425 5.732192 0.972175 3.181411 35 H 2.842373 2.270592 6.225243 3.355501 4.123203 36 H 2.456184 7.211428 10.626208 6.064422 6.843635 37 H 4.434247 8.667316 11.355502 6.574561 7.217371 38 H 6.781113 10.749780 12.675679 7.977837 8.713829 39 H 7.115219 9.737507 9.805956 5.812673 7.433589 40 H 4.912352 7.368193 8.028623 3.656154 5.614970 41 H 6.573996 4.512184 2.589265 2.239645 3.708518 42 H 8.868344 4.502383 2.591687 5.980162 6.046532 43 H 7.344753 2.553842 4.505050 5.759924 5.404791 44 H 4.135788 2.330006 6.124319 3.358677 2.077349 45 H 3.526239 3.860531 6.737920 2.721036 2.040443 46 H 4.215350 4.656476 5.524652 2.599151 5.152864 47 H 3.474415 4.393260 6.614866 3.929795 5.952887 48 H 4.613712 3.486327 4.917002 3.333122 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436418 6.398752 0.000000 9 N 9.100714 11.175487 7.627125 0.000000 10 C 1.319703 1.359451 5.716869 9.863507 0.000000 11 C 2.204624 1.319010 5.631379 11.256564 2.085747 12 C 2.431242 3.600223 3.344641 9.973143 3.468413 13 C 3.306408 4.366755 2.962403 9.985084 4.271144 14 C 4.622089 5.864345 2.476476 10.042622 5.717536 15 C 5.742173 6.868079 3.183286 10.375390 6.750416 16 C 4.726303 6.417842 1.301853 8.886861 5.984825 17 C 6.033313 8.042590 2.304955 7.760767 7.351807 18 C 5.232300 7.346819 1.379420 6.863855 6.534498 19 C 8.173263 10.307472 6.484837 1.159361 9.022345 20 C 5.595471 7.824938 2.463132 5.389186 6.814900 21 C 6.471207 8.728888 3.725665 4.831385 7.652951 22 C 7.183360 9.437170 4.870679 3.508401 8.254240 23 C 7.121671 9.323047 5.081258 2.595484 8.092853 24 C 6.330846 8.477101 4.247759 3.511521 7.298249 25 C 5.517866 7.689229 2.868509 4.834467 6.619376 26 C 4.024347 4.287829 4.429088 11.333674 4.617032 27 C 4.372386 4.324808 5.201063 11.518751 4.693308 28 C 5.442081 4.869240 6.552433 12.836610 5.519268 29 C 6.135250 5.351694 7.218100 13.914620 6.206400 30 C 5.893315 5.317932 6.687394 13.771194 6.148687 31 C 4.906079 4.807175 5.354913 12.545100 5.404206 32 H 2.098214 2.150214 6.342901 9.564183 1.080494 33 H 3.232648 2.146601 6.114378 12.199602 3.145692 34 H 3.202251 4.927530 1.966937 8.146779 4.305363 35 H 5.104495 6.116474 3.317562 10.935909 6.145196 36 H 6.901407 8.940240 3.346979 7.715116 8.209286 37 H 6.826927 9.047423 4.063633 5.635280 8.037854 38 H 7.997719 10.237907 5.828304 3.487440 9.038828 39 H 6.603503 8.626313 4.888799 3.493176 7.444844 40 H 5.139455 7.188826 2.523430 5.649304 6.210021 41 H 4.155185 4.373029 4.953633 10.722328 4.479358 42 H 7.073257 6.061223 8.293277 14.919005 7.018046 43 H 6.690697 6.008170 7.443078 14.676158 6.926308 44 H 3.255772 3.979187 4.044508 10.890360 4.123802 45 H 2.502200 4.191022 2.731037 9.126947 3.740116 46 H 5.628964 6.876492 3.004064 9.653217 6.615588 47 H 6.645658 7.868880 3.484515 10.566674 7.719477 48 H 6.080910 6.860964 4.186634 11.334630 6.941945 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335065 1.553701 0.000000 14 C 4.762296 2.551279 1.564315 0.000000 15 C 5.832545 3.921638 2.558873 1.535388 0.000000 16 C 5.436222 2.965918 2.521941 1.506184 2.487805 17 C 7.210455 4.769479 4.812001 3.916856 4.687007 18 C 6.649023 4.352012 4.261480 3.669975 4.361557 19 C 10.301180 8.900617 8.905056 8.915002 9.277661 20 C 7.345737 5.317532 5.269167 4.933198 5.495955 21 C 8.312681 6.334451 6.497533 6.138742 6.788602 22 C 9.181240 7.409078 7.562001 7.335798 7.902925 23 C 9.185283 7.609017 7.601142 7.532384 7.942866 24 C 8.317328 6.786461 6.583940 6.592434 6.877375 25 C 7.354902 5.599167 5.334725 5.232534 5.566718 26 C 3.216477 2.511382 1.526215 2.538026 3.006609 27 C 3.576565 3.563400 2.531939 3.630149 3.686232 28 C 4.216936 4.698326 3.806015 4.781103 4.692896 29 C 4.543108 5.059326 4.349490 5.134537 5.135802 30 C 4.259457 4.380695 3.848677 4.428381 4.669336 31 C 3.604028 3.107283 2.563104 3.124892 3.632414 32 H 3.128628 4.454071 5.201120 6.624754 7.603809 33 H 1.080631 2.860855 3.519095 4.817726 5.829461 34 H 4.300725 2.633960 1.925156 2.514950 3.107316 35 H 4.893968 2.756398 2.167179 1.092588 2.155764 36 H 8.136139 5.727749 5.871010 4.953768 5.687191 37 H 8.550295 6.477408 6.781722 6.302578 7.069207 38 H 10.009008 8.260483 8.517881 8.265956 8.884869 39 H 8.570611 7.253325 6.931619 7.069108 7.214372 40 H 6.821273 5.133891 4.631736 4.609505 4.785477 41 H 3.857990 3.799344 2.721947 3.871901 3.835832 42 H 5.366761 6.103512 5.432287 6.186893 6.105134 43 H 4.927914 5.063787 4.697644 5.102192 5.382961 44 H 2.751285 1.090912 2.188851 2.817108 4.234465 45 H 3.312669 1.090596 2.180958 2.755739 4.191778 46 H 5.994976 4.213035 2.775184 2.167290 1.091779 47 H 6.796057 4.718853 3.511429 2.173523 1.092623 48 H 5.799550 4.243884 2.822658 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226351 1.365920 0.000000 19 C 7.736843 6.615140 5.704507 0.000000 20 C 3.596086 2.537541 1.474780 4.229831 0.000000 21 C 4.716967 3.036164 2.503732 3.720640 1.399606 22 C 5.972826 4.412453 3.775677 2.454077 2.420639 23 C 6.317487 5.203857 4.268397 1.436125 2.793709 24 C 5.537285 4.937717 3.764165 2.455451 2.420117 25 C 4.154428 3.755268 2.486268 3.722424 1.399142 26 C 3.866664 6.242887 5.754610 10.281934 6.760439 27 C 4.885346 7.247013 6.567742 10.532138 7.383047 28 C 6.141401 8.539979 7.921679 11.870668 8.765020 29 C 6.585695 8.989288 8.557560 12.909191 9.551822 30 C 5.872035 8.206548 7.956219 12.714930 9.086101 31 C 4.524482 6.840040 6.597476 11.468016 7.751226 32 H 6.774339 7.957680 7.052882 8.817860 7.121620 33 H 5.701586 7.617239 7.188101 11.214209 8.035765 34 H 2.487023 4.230354 3.210626 7.090610 3.800892 35 H 2.119610 4.263433 4.327903 9.794817 5.699087 36 H 3.490990 1.079658 2.207287 6.609299 2.937694 37 H 4.822152 2.755159 2.728325 4.586176 2.159834 38 H 6.860840 5.079870 4.649977 2.672744 3.404138 39 H 6.179315 5.874416 4.633319 2.675160 3.403462 40 H 3.774514 4.019691 2.683992 4.596741 2.149219 41 H 4.908745 7.154320 6.300315 9.778813 6.929019 42 H 7.651474 10.057415 9.635883 13.929381 10.624355 43 H 6.513397 8.760472 8.651380 13.601949 9.856091 44 H 3.364944 5.100220 4.956946 9.801725 6.065835 45 H 2.568504 3.917421 3.500299 8.041167 4.420141 46 H 2.772274 4.813599 4.207726 8.592630 5.106697 47 H 2.698929 4.504259 4.415910 9.460082 5.607678 48 H 3.440136 5.718220 5.414469 10.252820 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399153 0.000000 24 C 2.786655 2.423851 1.398580 0.000000 25 C 2.412626 2.787746 2.408694 1.386187 0.000000 26 C 8.013323 9.053784 9.017382 7.926576 6.721330 27 C 8.694418 9.601423 9.366921 8.164343 7.084972 28 C 10.077647 10.985410 10.729319 9.507216 8.451370 29 C 10.826221 11.833633 11.705051 10.538868 9.401746 30 C 10.295027 11.402319 11.435767 10.363505 9.137756 31 C 8.936935 10.068056 10.160367 9.137840 7.880410 32 H 7.866733 8.298218 8.033305 7.295703 6.810140 33 H 9.035071 9.989331 10.047251 9.157496 8.112882 34 H 5.114252 5.997727 5.838534 4.730286 3.554197 35 H 6.792621 8.061664 8.388935 7.537095 6.164102 36 H 2.942404 4.260641 5.270325 5.276456 4.277068 37 H 1.084686 2.134244 3.386450 3.871063 3.400016 38 H 2.148073 1.083981 2.155240 3.405051 3.871689 39 H 3.870664 3.405182 2.154724 1.084022 2.148197 40 H 3.393443 3.871322 3.392271 2.143892 1.083593 41 H 8.259313 9.051452 8.684884 7.429761 6.452057 42 H 11.904643 12.901143 12.745070 11.559526 10.443946 43 H 11.017377 12.176822 12.294174 11.268729 10.010370 44 H 7.000535 8.154966 8.480591 7.728977 6.503513 45 H 5.335869 6.428295 6.731709 6.032348 4.856140 46 H 6.466313 7.451900 7.321330 6.158940 4.928232 47 H 6.815231 7.969925 8.110012 7.133826 5.818967 48 H 7.846047 8.947729 8.940581 7.825818 6.543763 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382127 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393473 1.384085 32 H 5.593564 5.534360 6.330476 7.105593 7.152831 33 H 3.019796 3.470004 3.845174 3.858337 3.447574 34 H 3.197826 3.606700 4.991607 5.875735 5.636248 35 H 2.754178 4.036326 4.995207 5.050252 4.094283 36 H 7.295974 8.321791 9.609463 10.027796 9.200218 37 H 8.305041 9.126328 10.494343 11.127857 10.472494 38 H 10.023817 10.615949 12.000478 12.818249 12.341266 39 H 8.158876 8.213252 9.504319 10.629273 10.594897 40 H 5.918635 6.168143 7.513269 8.512998 8.339976 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163147 43 H 3.409242 3.869080 3.379067 2.163223 1.083493 44 H 2.740191 3.975968 4.909038 4.966087 4.040711 45 H 3.460739 4.470270 5.690244 6.117329 5.424891 46 H 3.333213 3.681696 4.778955 5.486065 5.257814 47 H 4.013779 4.746858 5.674724 6.000392 5.437287 48 H 2.671093 3.207125 3.963395 4.282216 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445904 0.000000 33 H 2.996479 4.159736 0.000000 34 H 4.437078 4.940175 4.869746 0.000000 35 H 2.818410 7.125876 4.747565 3.513629 0.000000 36 H 7.836497 8.765793 8.550622 5.269029 5.208831 37 H 9.093207 8.317915 9.210005 5.642244 6.802823 38 H 10.992899 9.038552 10.823457 7.017079 8.929188 39 H 9.444498 7.353405 9.433213 5.014721 8.076488 40 H 7.139873 6.469429 7.535120 2.781797 5.624287 41 H 3.366509 5.177413 4.032992 3.162781 4.519465 42 H 3.386875 7.870626 4.620480 6.928484 6.058371 43 H 2.134827 7.948855 3.989388 6.558164 4.566269 44 H 2.807702 5.157414 2.724669 3.622854 2.577258 45 H 4.108371 4.585925 3.808678 2.526581 3.065620 46 H 4.264084 7.361941 6.146356 2.675822 3.060784 47 H 4.441081 8.569723 6.762605 3.924969 2.517533 48 H 3.087268 7.838027 5.632255 3.766536 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338947 0.000000 38 H 4.728224 2.460340 0.000000 39 H 6.286942 4.955023 4.298852 0.000000 40 H 4.741838 4.295192 4.955272 2.475048 0.000000 41 H 8.230031 8.803029 10.088252 7.376130 5.490791 42 H 11.091924 12.211009 13.890068 11.609687 9.535672 43 H 9.704487 11.110589 13.083672 11.552961 9.254561 44 H 5.990866 6.998165 8.950552 8.256226 6.085219 45 H 4.823642 5.433615 7.239477 6.611063 4.565673 46 H 5.825027 6.905030 8.480414 6.379155 4.037510 47 H 5.396762 7.009160 8.906362 7.543258 5.144431 48 H 6.716261 8.127396 9.939382 8.087552 5.699665 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457467 5.962435 4.521273 0.000000 45 H 4.539017 7.172132 6.078918 1.773605 0.000000 46 H 3.520144 6.447659 6.092938 4.761677 4.400299 47 H 4.914613 6.921831 6.018963 4.921162 4.846928 48 H 3.562731 5.185060 4.589832 4.430092 4.751011 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329296 0.0729430 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5972096381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5547597395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000142 -0.000030 0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2867 1489. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3110 1485. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000218 0.000000563 0.000000619 2 9 0.000000531 0.000000810 0.000000600 3 9 0.000000309 0.000000795 -0.000000211 4 8 0.000000316 -0.000000493 0.000000658 5 7 -0.000000289 0.000001949 -0.000000379 6 7 0.000000749 -0.000000452 0.000000812 7 7 0.000000459 0.000000738 0.000000468 8 7 0.000000390 0.000000130 -0.000000798 9 7 -0.000000013 -0.000001998 -0.000001026 10 6 0.000000693 -0.000001369 0.000000955 11 6 -0.000000086 -0.000001618 0.000000742 12 6 0.000000451 -0.000000844 0.000000097 13 6 -0.000000338 0.000001646 -0.000000146 14 6 -0.000000382 0.000000088 0.000000165 15 6 -0.000000158 0.000000979 0.000000000 16 6 -0.000000562 -0.000000167 -0.000000444 17 6 -0.000000409 -0.000000192 -0.000001004 18 6 -0.000000419 -0.000000476 0.000000894 19 6 -0.000001031 -0.000001031 -0.000001563 20 6 -0.000000003 -0.000000513 -0.000000411 21 6 -0.000000104 -0.000001084 -0.000000663 22 6 0.000000951 -0.000001710 -0.000000639 23 6 -0.000000231 -0.000001295 -0.000000617 24 6 -0.000000232 -0.000001178 -0.000000079 25 6 0.000000153 -0.000000681 -0.000000582 26 6 -0.000000359 0.000000625 0.000000465 27 6 0.000000408 0.000000688 -0.000000297 28 6 -0.000000872 0.000001077 0.000001002 29 6 -0.000000024 0.000001081 0.000000252 30 6 0.000000285 0.000001033 0.000000330 31 6 -0.000000232 0.000001019 0.000000990 32 1 0.000000523 -0.000000467 0.000000446 33 1 0.000000606 0.000000527 0.000000944 34 1 0.000000098 -0.000000097 -0.000000482 35 1 -0.000000044 0.000000475 0.000000234 36 1 0.000000084 -0.000000318 -0.000000143 37 1 0.000000122 -0.000000924 -0.000000196 38 1 0.000000005 -0.000001388 -0.000000746 39 1 -0.000000453 -0.000000961 -0.000000918 40 1 -0.000000306 -0.000000491 -0.000000665 41 1 -0.000000204 0.000000489 -0.000000102 42 1 -0.000000099 0.000001361 0.000000607 43 1 0.000000100 0.000001323 0.000000783 44 1 0.000000306 0.000000451 0.000000499 45 1 0.000000195 -0.000000139 0.000000434 46 1 -0.000000372 0.000000393 -0.000000463 47 1 -0.000000399 0.000000786 -0.000000288 48 1 -0.000000326 0.000000860 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001998 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001030 RMS 0.000000214 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -8.68D-10 DEPred=-1.11D-09 R= 7.82D-01 Trust test= 7.82D-01 RLast= 4.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00282 0.00426 0.00599 0.00734 Eigenvalues --- 0.00861 0.01144 0.01464 0.01621 0.01756 Eigenvalues --- 0.01844 0.01997 0.02024 0.02087 0.02136 Eigenvalues --- 0.02150 0.02167 0.02171 0.02205 0.02209 Eigenvalues --- 0.02217 0.02235 0.02243 0.02256 0.02279 Eigenvalues --- 0.02292 0.02356 0.02375 0.02441 0.02499 Eigenvalues --- 0.02826 0.03119 0.04161 0.04416 0.04818 Eigenvalues --- 0.05118 0.05317 0.05533 0.05538 0.05657 Eigenvalues --- 0.06137 0.06234 0.06339 0.07265 0.07783 Eigenvalues --- 0.07980 0.08266 0.08714 0.09515 0.12630 Eigenvalues --- 0.14023 0.15016 0.15495 0.15575 0.15732 Eigenvalues --- 0.15894 0.15970 0.16000 0.16005 0.16010 Eigenvalues --- 0.16023 0.16040 0.16141 0.16996 0.17220 Eigenvalues --- 0.18592 0.19370 0.21034 0.21968 0.22468 Eigenvalues --- 0.22722 0.22928 0.23204 0.23769 0.23922 Eigenvalues --- 0.24150 0.24568 0.24862 0.24987 0.25052 Eigenvalues --- 0.25304 0.25532 0.26890 0.27764 0.28632 Eigenvalues --- 0.28769 0.29730 0.30193 0.30598 0.31474 Eigenvalues --- 0.33020 0.33382 0.34260 0.34404 0.34558 Eigenvalues --- 0.34686 0.34756 0.34945 0.35315 0.35425 Eigenvalues --- 0.35458 0.35532 0.35568 0.35615 0.35659 Eigenvalues --- 0.35803 0.35960 0.36252 0.36555 0.37450 Eigenvalues --- 0.38960 0.39772 0.40506 0.41845 0.43152 Eigenvalues --- 0.43350 0.44918 0.45698 0.45973 0.46579 Eigenvalues --- 0.46795 0.47124 0.47720 0.47926 0.48113 Eigenvalues --- 0.49208 0.50170 0.51382 0.51815 0.52832 Eigenvalues --- 0.53049 0.53948 0.55152 0.59072 0.59792 Eigenvalues --- 0.63376 0.67061 1.29146 Eigenvalue 1 is 2.19D-06 Eigenvector: D65 D67 D63 D66 D68 1 0.35106 0.33739 0.31913 0.26701 0.25335 D13 D64 D16 D15 D5 1 0.23943 0.23509 0.22486 0.20554 -0.18934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.29513129D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12730 0.01676 0.15131 0.02101 0.68363 Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.372655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988499 7.925188 6.666760 2 9 0 -2.032094 10.800151 2.837371 3 9 0 2.387648 9.510134 -0.021456 4 8 0 1.075917 8.398698 4.442614 5 7 0 1.120318 11.153826 5.092950 6 7 0 2.125775 10.890956 5.957517 7 7 0 2.739716 12.499710 4.489654 8 7 0 -0.505160 7.357795 6.483468 9 7 0 3.779315 4.284765 11.994617 10 6 0 3.068354 11.722580 5.555569 11 6 0 1.508197 12.107778 4.225954 12 6 0 -0.107263 10.392680 5.135209 13 6 0 -0.066056 9.168020 4.179966 14 6 0 -1.360494 8.308927 4.362930 15 6 0 -1.357666 7.090937 3.428100 16 6 0 -1.491113 7.853084 5.792523 17 6 0 -2.205357 7.240733 8.035384 18 6 0 -0.886386 7.012517 7.763411 19 6 0 2.993011 4.749995 11.280891 20 6 0 0.113072 6.438019 8.683201 21 6 0 -0.104021 6.415776 10.065688 22 6 0 0.834640 5.860884 10.920554 23 6 0 2.016608 5.324453 10.398233 24 6 0 2.249135 5.351195 9.019379 25 6 0 1.301607 5.904896 8.172550 26 6 0 0.048617 9.657473 2.738920 27 6 0 1.174556 9.344556 1.979868 28 6 0 1.292233 9.826363 0.686060 29 6 0 0.322381 10.622764 0.099415 30 6 0 -0.806470 10.941928 0.845699 31 6 0 -0.921982 10.458224 2.137356 32 1 0 4.026160 11.775237 6.052863 33 1 0 0.868646 12.478512 3.437733 34 1 0 0.945602 7.984822 5.312584 35 1 0 -2.220455 8.939500 4.125038 36 1 0 -2.753206 7.027957 8.941061 37 1 0 -1.004606 6.851828 10.484435 38 1 0 0.662304 5.848884 11.990680 39 1 0 3.167240 4.937565 8.618009 40 1 0 1.476106 5.923186 7.103256 41 1 0 1.956083 8.733258 2.410521 42 1 0 0.450912 10.982981 -0.913990 43 1 0 -1.596983 11.561103 0.438675 44 1 0 -0.943558 11.046098 4.882731 45 1 0 -0.223660 10.055662 6.165874 46 1 0 -0.469832 6.482156 3.610083 47 1 0 -2.246573 6.478257 3.596308 48 1 0 -1.352080 7.411001 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883067 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657308 4.243055 4.783706 0.000000 5 N 5.457413 3.892354 5.519511 2.831191 0.000000 6 N 5.954377 5.199176 6.141934 3.099756 1.351858 7 N 7.647123 5.328105 5.423249 4.425917 2.190393 8 N 2.553919 5.241695 7.437401 2.783590 4.357244 9 N 9.351045 12.652189 13.176768 9.014741 10.093922 10 C 7.234666 5.852695 6.038334 4.031955 2.081428 11 C 6.608469 4.021406 5.055855 3.740465 1.346164 12 C 4.090927 3.025073 5.796090 2.419829 1.445020 13 C 4.033540 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997429 5.891884 2.439366 3.844582 15 C 3.720821 3.816030 5.637315 2.943095 5.041746 16 C 1.735411 4.208419 7.182823 2.951203 4.266600 17 C 1.718988 6.302287 9.547698 5.001565 5.918643 18 C 2.540568 6.318599 8.806902 4.098759 5.320589 19 C 8.194542 11.539025 12.278779 7.984379 9.099816 20 C 3.987160 7.602872 9.506978 4.770106 6.011929 21 C 4.706511 8.671147 10.841307 6.078092 6.976837 22 C 6.080501 9.897089 11.638575 6.961496 7.877678 23 C 6.763047 10.175554 11.235101 6.767960 7.932903 24 C 6.292302 9.286402 9.952519 5.622321 7.096591 25 C 4.975338 7.971275 9.017702 4.492483 6.088355 26 C 5.258594 2.375871 3.621111 2.354238 2.988156 27 C 6.427487 3.624454 2.346125 2.639980 3.601067 28 C 7.596572 4.077689 1.341832 4.024515 4.605692 29 C 7.833828 3.615441 2.349018 4.937374 5.084695 30 C 6.909900 2.342864 3.606159 4.790532 4.668678 31 C 5.585898 1.356201 4.063618 3.680688 3.659288 32 H 8.025284 6.927671 6.686761 4.764226 3.122740 33 H 6.785052 3.404646 4.804646 4.206855 2.134918 34 H 4.161069 4.787424 5.732194 0.972174 3.181408 35 H 2.842370 2.270593 6.225243 3.355502 4.123210 36 H 2.456182 7.211414 10.626207 6.064416 6.843606 37 H 4.434250 8.667328 11.355514 6.574571 7.217382 38 H 6.781115 10.749786 12.675684 7.977840 8.713832 39 H 7.115221 9.737492 9.805942 5.812658 7.433561 40 H 4.912355 7.368177 8.028612 3.656135 5.614936 41 H 6.573997 4.512184 2.589265 2.239648 3.708515 42 H 8.868338 4.502383 2.591687 5.980164 6.046538 43 H 7.344742 2.553842 4.505050 5.759924 5.404801 44 H 4.135774 2.329999 6.124309 3.358677 2.077349 45 H 3.526207 3.860522 6.737921 2.721040 2.040443 46 H 4.215365 4.656482 5.524664 2.599150 5.152861 47 H 3.474441 4.393262 6.614869 3.929793 5.952885 48 H 4.613727 3.486336 4.917002 3.333115 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436403 6.398735 0.000000 9 N 9.100689 11.175444 7.627122 0.000000 10 C 1.319702 1.359452 5.716848 9.863462 0.000000 11 C 2.204624 1.319010 5.631369 11.256537 2.085747 12 C 2.431240 3.600223 3.344646 9.973143 3.468411 13 C 3.306406 4.366741 2.962406 9.985080 4.271134 14 C 4.622083 5.864337 2.476475 10.042616 5.717526 15 C 5.742165 6.868061 3.183278 10.375374 6.750400 16 C 4.726286 6.417828 1.301853 8.886860 5.984805 17 C 6.033272 8.042562 2.304955 7.760771 7.351766 18 C 5.232271 7.346794 1.379421 6.863855 6.534465 19 C 8.173238 10.307431 6.484835 1.159361 9.022301 20 C 5.595443 7.824909 2.463133 5.389185 6.814863 21 C 6.471190 8.728875 3.725670 4.831384 7.652928 22 C 7.183342 9.437150 4.870681 3.508401 8.254212 23 C 7.121646 9.323009 5.081257 2.595483 8.092811 24 C 6.330812 8.477048 4.247755 3.511519 7.298194 25 C 5.517828 7.689178 2.868505 4.834465 6.619322 26 C 4.024355 4.287820 4.429089 11.333668 4.617033 27 C 4.372398 4.324783 5.201066 11.518743 4.693304 28 C 5.442096 4.869221 6.552434 12.836602 5.519272 29 C 6.135268 5.351695 7.218101 13.914613 6.206415 30 C 5.893330 5.317944 6.687394 13.771188 6.148704 31 C 4.906089 4.807183 5.354913 12.545094 5.404217 32 H 2.098215 2.150214 6.342876 9.564127 1.080494 33 H 3.232649 2.146600 6.114376 12.199579 3.145692 34 H 3.202244 4.927502 1.966937 8.146773 4.305340 35 H 5.104496 6.116481 3.317562 10.935907 6.145198 36 H 6.901359 8.940207 3.346979 7.715124 8.209239 37 H 6.826920 9.047426 4.063642 5.635278 8.037845 38 H 7.997706 10.237896 5.828307 3.487441 9.038807 39 H 6.603464 8.626246 4.888793 3.493174 7.444779 40 H 5.139410 7.188761 2.523421 5.649302 6.209956 41 H 4.155194 4.372989 4.953636 10.722320 4.479344 42 H 7.073277 6.061226 8.293277 14.918998 7.018063 43 H 6.690712 6.008192 7.443077 14.676153 6.926330 44 H 3.255770 3.979196 4.044519 10.890366 4.123806 45 H 2.502194 4.191024 2.731043 9.126954 3.740113 46 H 5.628956 6.876467 3.004053 9.653195 6.615566 47 H 6.645649 7.868865 3.484509 10.566662 7.719461 48 H 6.080905 6.860948 4.186626 11.334611 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832533 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965915 2.521941 1.506184 2.487805 17 C 7.210435 4.769464 4.811995 3.916855 4.687013 18 C 6.649008 4.352009 4.261480 3.669976 4.361556 19 C 10.301154 8.900618 8.905053 8.914997 9.277647 20 C 7.345719 5.317531 5.269166 4.933196 5.495949 21 C 8.312679 6.334462 6.497539 6.138745 6.788597 22 C 9.181233 7.409087 7.562005 7.335799 7.902917 23 C 9.185260 7.609019 7.601140 7.532382 7.942855 24 C 8.317290 6.786454 6.583933 6.592428 6.877363 25 C 7.354865 5.599157 5.334717 5.232528 5.566708 26 C 3.216464 2.511381 1.526214 2.538027 3.006611 27 C 3.576536 3.563398 2.531939 3.630151 3.686235 28 C 4.216911 4.698322 3.806015 4.781103 4.692900 29 C 4.543099 5.059324 4.349490 5.134537 5.135806 30 C 4.259462 4.380692 3.848675 4.428381 4.669341 31 C 3.604031 3.107280 2.563102 3.124892 3.632418 32 H 3.128629 4.454070 5.201111 6.624743 7.603791 33 H 1.080631 2.860860 3.519082 4.817727 5.829453 34 H 4.300703 2.633964 1.925158 2.514948 3.107306 35 H 4.893978 2.756403 2.167181 1.092588 2.155763 36 H 8.136115 5.727730 5.871002 4.953767 5.687200 37 H 8.550308 6.477428 6.781736 6.302588 7.069207 38 H 10.009009 8.260496 8.517888 8.265959 8.884861 39 H 8.570561 7.253312 6.931607 7.069098 7.214357 40 H 6.821222 5.133872 4.631720 4.609494 4.785465 41 H 3.857950 3.799343 2.721948 3.871904 3.835833 42 H 5.366754 6.103510 5.432286 6.186894 6.105138 43 H 4.927928 5.063784 4.697642 5.102192 5.382966 44 H 2.751295 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180958 2.755736 4.191774 46 H 5.994957 4.213035 2.775187 2.167291 1.091779 47 H 6.796047 4.718853 3.511429 2.173522 1.092623 48 H 5.799537 4.243882 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615144 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036166 2.503733 3.720639 1.399606 22 C 5.972829 4.412456 3.775678 2.454075 2.420639 23 C 6.317487 5.203861 4.268398 1.436124 2.793710 24 C 5.537283 4.937722 3.764165 2.455449 2.420117 25 C 4.154425 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242882 5.754610 10.281929 6.760438 27 C 4.885348 7.247011 6.567744 10.532132 7.383047 28 C 6.141402 8.539976 7.921679 11.870662 8.765019 29 C 6.585694 8.989283 8.557560 12.909186 9.551821 30 C 5.872033 8.206541 7.956217 12.714925 9.086099 31 C 4.524479 6.840032 6.597473 11.468011 7.751224 32 H 6.774317 7.957633 7.052842 8.817805 7.121575 33 H 5.701586 7.617232 7.188096 11.214189 8.035757 34 H 2.487022 4.230349 3.210624 7.090605 3.800890 35 H 2.119610 4.263431 4.327904 9.794815 5.699088 36 H 3.490989 1.079658 2.207287 6.609306 2.937698 37 H 4.822161 2.755159 2.728327 4.586173 2.159835 38 H 6.860843 5.079871 4.649978 2.672743 3.404138 39 H 6.179310 5.874422 4.633319 2.675159 3.403462 40 H 3.774508 4.019697 2.683992 4.596740 2.149219 41 H 4.908748 7.154321 6.300318 9.778807 6.929020 42 H 7.651473 10.057410 9.635883 13.929376 10.624354 43 H 6.513394 8.760463 8.651377 13.601944 9.856089 44 H 3.364949 5.100213 4.956951 9.801732 6.065842 45 H 2.568497 3.917400 3.500294 8.041173 4.420143 46 H 2.772274 4.813604 4.207723 8.592611 5.106687 47 H 2.698931 4.504273 4.415913 9.460072 5.607676 48 H 3.440136 5.718225 5.414468 10.252803 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013329 9.053787 9.017379 7.926568 6.721321 27 C 8.694424 9.601426 9.366918 8.164335 7.084964 28 C 10.077652 10.985412 10.729316 9.507207 8.451362 29 C 10.826226 11.833637 11.705048 10.538860 9.401737 30 C 10.295033 11.402322 11.435764 10.363497 9.137747 31 C 8.936940 10.068060 10.160364 9.137832 7.880400 32 H 7.866701 8.298180 8.033253 7.295639 6.810078 33 H 9.035078 9.989333 10.047235 9.157465 8.112852 34 H 5.114256 5.997729 5.838531 4.730277 3.554186 35 H 6.792628 8.061669 8.388935 7.537091 6.164097 36 H 2.942403 4.260644 5.270332 5.276465 4.277077 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259318 9.051454 8.684881 7.429753 6.452050 42 H 11.904649 12.901146 12.745067 11.559517 10.443938 43 H 11.017382 12.176825 12.294171 11.268720 10.010361 44 H 7.000554 8.154983 8.480600 7.728976 6.503510 45 H 5.335882 6.428308 6.731716 6.032347 4.856135 46 H 6.466302 7.451886 7.321314 6.158923 4.928218 47 H 6.815227 7.969919 8.110004 7.133818 5.818962 48 H 7.846042 8.947721 8.940568 7.825802 6.543750 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593567 5.534361 6.330485 7.105612 7.152851 33 H 3.019776 3.469961 3.845130 3.858312 3.447571 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754178 4.036326 4.995206 5.050251 4.094281 36 H 7.295966 8.321788 9.609459 10.027790 9.200209 37 H 8.305054 9.126341 10.494355 11.127870 10.472507 38 H 10.023823 10.615955 12.000483 12.818255 12.341272 39 H 8.158862 8.213238 9.504305 10.629259 10.594883 40 H 5.918619 6.168128 7.513255 8.512984 8.339960 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975961 4.909028 4.966077 4.040702 45 H 3.460738 4.470271 5.690243 6.117327 5.424887 46 H 3.333219 3.681704 4.778965 5.486075 5.257823 47 H 4.013779 4.746859 5.674725 6.000393 5.437288 48 H 2.671093 3.207124 3.963395 4.282219 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445916 0.000000 33 H 2.996480 4.159735 0.000000 34 H 4.437078 4.940152 4.869727 0.000000 35 H 2.818410 7.125876 4.747582 3.513629 0.000000 36 H 7.836486 8.765738 8.550613 5.269024 5.208829 37 H 9.093220 8.317896 9.210030 5.642254 6.802837 38 H 10.992906 9.038520 10.823467 7.017083 8.929195 39 H 9.444484 7.353330 9.433169 5.014707 8.076480 40 H 7.139857 6.469358 7.535075 2.781777 5.624277 41 H 3.366510 5.177404 4.032941 3.162783 4.519466 42 H 3.386875 7.870649 4.620456 6.928485 6.058369 43 H 2.134827 7.948880 3.989400 6.558163 4.566267 44 H 2.807694 5.157417 2.724685 3.622859 2.577270 45 H 4.108366 4.585922 3.808686 2.526590 3.065619 46 H 4.264092 7.361917 6.146341 2.675811 3.060784 47 H 4.441082 8.569705 6.762602 3.924961 2.517529 48 H 3.087274 7.838013 5.632245 3.766524 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728224 2.460337 0.000000 39 H 6.286953 4.955022 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475048 0.000000 41 H 8.230031 8.803042 10.088257 7.376116 5.490778 42 H 11.091917 12.211022 13.890074 11.609673 9.535659 43 H 9.704475 11.110602 13.083678 11.552946 9.254546 44 H 5.990854 6.998194 8.950574 8.256218 6.085206 45 H 4.823615 5.433636 7.239494 6.611057 4.565659 46 H 5.825034 6.905024 8.480400 6.379136 4.037496 47 H 5.396780 7.009161 8.906356 7.543248 5.144427 48 H 6.716269 8.127398 9.939374 8.087532 5.699650 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962424 4.521263 0.000000 45 H 4.539020 7.172130 6.078912 1.773605 0.000000 46 H 3.520152 6.447669 6.092947 4.761682 4.400296 47 H 4.914615 6.921831 6.018964 4.921169 4.846924 48 H 3.562727 5.185063 4.589839 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988633934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564134352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000028 0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1619 1402. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 3128 1506. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000231 0.000000189 -0.000000036 2 9 0.000000200 0.000000907 0.000000628 3 9 -0.000000135 0.000000871 0.000000051 4 8 -0.000000009 0.000000112 -0.000000151 5 7 0.000000260 -0.000000068 0.000000572 6 7 0.000000618 -0.000000499 0.000000326 7 7 0.000000421 -0.000000096 0.000001008 8 7 -0.000000259 -0.000000038 0.000000171 9 7 -0.000000139 -0.000001926 -0.000000971 10 6 0.000000415 -0.000000306 0.000000400 11 6 0.000000481 0.000000243 0.000000589 12 6 0.000000089 0.000000003 0.000000383 13 6 -0.000000056 0.000000305 0.000000131 14 6 -0.000000042 0.000000544 -0.000000019 15 6 -0.000000285 0.000000667 -0.000000195 16 6 0.000000220 0.000000107 0.000000059 17 6 0.000000093 -0.000000390 -0.000000066 18 6 0.000000231 -0.000000244 -0.000000606 19 6 -0.000000333 -0.000001465 -0.000001212 20 6 -0.000000122 -0.000000683 -0.000000386 21 6 0.000000015 -0.000000850 -0.000000591 22 6 0.000000026 -0.000001262 -0.000000581 23 6 -0.000000068 -0.000001338 -0.000000704 24 6 -0.000000208 -0.000001050 -0.000000786 25 6 -0.000000387 -0.000000692 -0.000000587 26 6 -0.000000082 0.000000637 0.000000276 27 6 -0.000000057 0.000000625 0.000000132 28 6 -0.000000167 0.000000919 0.000000242 29 6 -0.000000019 0.000001138 0.000000435 30 6 0.000000028 0.000001137 0.000000643 31 6 0.000000042 0.000000921 0.000000448 32 1 0.000000437 -0.000000647 0.000000475 33 1 0.000000339 0.000000383 0.000000826 34 1 -0.000000120 -0.000000101 -0.000000063 35 1 -0.000000021 0.000000667 0.000000233 36 1 -0.000000052 -0.000000361 -0.000000106 37 1 0.000000094 -0.000000871 -0.000000278 38 1 0.000000031 -0.000001415 -0.000000597 39 1 -0.000000334 -0.000001070 -0.000000919 40 1 -0.000000257 -0.000000532 -0.000000575 41 1 -0.000000147 0.000000412 -0.000000061 42 1 -0.000000050 0.000001347 0.000000508 43 1 0.000000134 0.000001338 0.000000765 44 1 0.000000288 0.000000332 0.000000595 45 1 0.000000252 -0.000000047 0.000000391 46 1 -0.000000393 0.000000502 -0.000000383 47 1 -0.000000407 0.000000743 -0.000000280 48 1 -0.000000335 0.000000899 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000400 RMS 0.000000091 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -1.09D-10 DEPred=-5.37D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00044 0.00287 0.00573 0.00654 Eigenvalues --- 0.00857 0.01140 0.01309 0.01517 0.01800 Eigenvalues --- 0.01829 0.01861 0.01963 0.02029 0.02103 Eigenvalues --- 0.02147 0.02156 0.02166 0.02181 0.02208 Eigenvalues --- 0.02215 0.02218 0.02244 0.02248 0.02259 Eigenvalues --- 0.02279 0.02289 0.02343 0.02422 0.02495 Eigenvalues --- 0.02669 0.03698 0.03950 0.04372 0.04645 Eigenvalues --- 0.05178 0.05413 0.05447 0.05541 0.05627 Eigenvalues --- 0.06220 0.06448 0.06775 0.06862 0.07465 Eigenvalues --- 0.07956 0.08468 0.09157 0.09768 0.11981 Eigenvalues --- 0.14207 0.14533 0.15024 0.15358 0.15729 Eigenvalues --- 0.15879 0.15910 0.15995 0.16003 0.16004 Eigenvalues --- 0.16013 0.16040 0.16085 0.16668 0.16849 Eigenvalues --- 0.18412 0.18783 0.21126 0.21848 0.22247 Eigenvalues --- 0.22375 0.22839 0.23042 0.23532 0.23892 Eigenvalues --- 0.24204 0.24533 0.24888 0.24926 0.25108 Eigenvalues --- 0.25400 0.25983 0.26208 0.27607 0.28057 Eigenvalues --- 0.28864 0.29564 0.30143 0.30782 0.31220 Eigenvalues --- 0.31447 0.33251 0.34051 0.34256 0.34504 Eigenvalues --- 0.34603 0.34706 0.34777 0.35231 0.35388 Eigenvalues --- 0.35487 0.35512 0.35522 0.35596 0.35668 Eigenvalues --- 0.35691 0.35958 0.36254 0.36653 0.37535 Eigenvalues --- 0.39139 0.40001 0.41374 0.41427 0.42673 Eigenvalues --- 0.43315 0.44263 0.45591 0.45819 0.46302 Eigenvalues --- 0.46684 0.46882 0.47289 0.47793 0.47964 Eigenvalues --- 0.48166 0.50099 0.50631 0.51650 0.52521 Eigenvalues --- 0.53242 0.54191 0.55188 0.58314 0.60718 Eigenvalues --- 0.63511 0.67035 1.28733 Eigenvalue 1 is 6.47D-06 Eigenvector: D66 D65 D68 D64 D67 1 0.28836 0.27022 0.25481 0.25152 0.23667 D63 D7 D73 D13 D75 1 0.23339 -0.19382 -0.18213 0.18192 -0.17996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-5.54033133D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.50704 0.31780 -0.05712 0.27808 -0.04580 Iteration 1 RMS(Cart)= 0.00022686 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 3.27945 0.00000 0.00000 0.00003 0.00003 3.27948 R2 3.24842 0.00000 0.00000 0.00001 0.00001 3.24842 R3 2.56285 0.00000 0.00000 -0.00001 -0.00001 2.56284 R4 2.53569 0.00000 0.00000 0.00001 0.00001 2.53571 R5 2.64895 0.00000 0.00000 0.00002 0.00002 2.64897 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00002 0.00002 2.55466 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00002 0.00002 2.73071 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49257 0.00000 0.00000 0.00001 0.00001 2.49258 R13 2.46014 0.00000 0.00000 -0.00002 -0.00002 2.46013 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00001 0.00001 2.90148 R24 2.84627 0.00000 0.00000 0.00002 0.00002 2.84629 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00001 0.00001 2.04027 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 -0.00001 -0.00001 2.61950 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 -0.00001 -0.00001 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00001 0.00000 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 -0.00001 0.00000 1.56224 A2 1.86723 0.00000 0.00000 -0.00003 -0.00003 1.86720 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10681 0.00000 0.00000 -0.00001 -0.00001 2.10681 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26126 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00001 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95485 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85571 0.00000 0.00000 -0.00001 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89863 A21 1.91665 0.00000 0.00000 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0.00000 -0.00002 -0.00002 2.14168 A41 2.15701 0.00000 0.00000 0.00003 0.00003 2.15704 A42 1.92615 0.00000 0.00000 -0.00001 -0.00001 1.92614 A43 2.11201 0.00000 0.00000 0.00001 0.00001 2.11202 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 0.00001 0.00001 2.07856 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A52 2.09870 0.00000 0.00000 0.00001 0.00001 2.09871 A53 2.07748 0.00000 0.00000 -0.00001 -0.00001 2.07748 A54 2.08923 0.00000 0.00000 -0.00001 -0.00001 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00001 0.00001 2.09279 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 -0.00001 -0.00001 2.09502 A59 2.09575 0.00000 0.00000 0.00001 0.00001 2.09576 A60 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09010 A61 2.09273 0.00000 0.00000 0.00001 0.00001 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00001 0.00001 2.08350 A65 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 A66 2.09788 0.00000 0.00000 0.00001 0.00001 2.09788 A67 2.14016 0.00000 0.00000 -0.00001 -0.00001 2.14015 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00000 -0.00001 -0.00001 2.07571 A74 2.13633 0.00000 0.00000 0.00001 0.00001 2.13634 A75 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06359 A76 2.09939 0.00000 0.00000 0.00001 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12020 A78 2.08111 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-3.07602 0.00000 0.00000 0.00008 0.00008 -3.07594 D13 0.06941 0.00000 -0.00001 0.00016 0.00015 0.06955 D14 -1.60700 0.00000 0.00000 0.00003 0.00003 -1.60697 D15 2.53411 0.00000 0.00000 0.00001 0.00002 2.53412 D16 0.48832 0.00000 0.00000 0.00002 0.00002 0.48834 D17 1.45347 0.00000 0.00001 -0.00011 -0.00010 1.45337 D18 -0.68861 0.00000 0.00001 -0.00012 -0.00011 -0.68871 D19 -2.73440 0.00000 0.00001 -0.00011 -0.00010 -2.73450 D20 -0.00301 0.00000 0.00000 0.00005 0.00005 -0.00296 D21 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D22 -0.00182 0.00000 0.00000 -0.00008 -0.00008 -0.00189 D23 -3.13646 0.00000 0.00000 -0.00001 -0.00001 -3.13647 D24 0.00606 0.00000 0.00000 0.00007 0.00007 0.00613 D25 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D26 -0.00733 0.00000 0.00000 -0.00002 -0.00002 -0.00735 D27 -3.13697 0.00000 0.00000 -0.00003 -0.00003 -3.13701 D28 0.01421 0.00000 0.00000 0.00003 0.00003 0.01424 D29 -3.13896 0.00000 0.00000 0.00003 0.00003 -3.13893 D30 0.92560 0.00000 0.00000 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0.00002 -0.03565 D49 -3.14105 0.00000 0.00000 0.00007 0.00007 -3.14099 D50 2.03797 0.00000 0.00000 0.00000 0.00000 2.03797 D51 -1.06741 0.00000 0.00000 0.00004 0.00004 -1.06736 D52 -2.13562 0.00000 0.00000 -0.00001 -0.00001 -2.13563 D53 1.04219 0.00000 0.00000 0.00003 0.00003 1.04222 D54 1.00219 0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.10025 0.00000 0.00000 0.00000 -0.00001 3.10024 D56 -1.08982 0.00000 0.00000 0.00000 0.00000 -1.08982 D57 -1.13642 0.00000 0.00000 -0.00003 -0.00004 -1.13646 D58 0.96163 0.00000 0.00000 -0.00004 -0.00004 0.96159 D59 3.05475 0.00000 0.00000 -0.00003 -0.00003 3.05472 D60 3.07976 0.00000 0.00000 0.00000 0.00000 3.07976 D61 -1.10537 0.00000 0.00000 0.00000 0.00000 -1.10538 D62 0.98775 0.00000 0.00000 0.00000 0.00000 0.98775 D63 2.36328 0.00000 0.00001 0.00017 0.00018 2.36346 D64 -0.79131 0.00000 0.00001 0.00018 0.00019 -0.79112 D65 -1.77248 0.00000 0.00001 0.00020 0.00021 -1.77226 D66 1.35612 0.00000 0.00001 0.00021 0.00022 1.35634 D67 0.30341 0.00000 0.00001 0.00018 0.00019 0.30360 D68 -2.85118 0.00000 0.00001 0.00019 0.00020 -2.85098 D69 -0.01440 0.00000 0.00000 -0.00003 -0.00003 -0.01442 D70 3.13977 0.00000 0.00000 -0.00003 -0.00003 3.13974 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10202 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82942 0.00000 -0.00001 -0.00013 -0.00014 2.82928 D74 -0.31146 0.00000 -0.00001 -0.00011 -0.00012 -0.31158 D75 -0.32532 0.00000 -0.00001 -0.00013 -0.00014 -0.32546 D76 2.81699 0.00000 -0.00001 -0.00011 -0.00012 2.81687 D77 3.12944 0.00000 0.00000 0.00003 0.00003 3.12946 D78 -0.03278 0.00000 0.00000 0.00001 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00001 0.00001 -0.01286 D80 3.10810 0.00000 0.00000 -0.00001 -0.00001 3.10809 D81 -3.13303 0.00000 0.00000 -0.00001 -0.00001 -3.13304 D82 0.00338 0.00000 0.00000 -0.00002 -0.00002 0.00336 D83 0.00926 0.00000 0.00000 0.00001 0.00001 0.00927 D84 -3.13751 0.00000 0.00000 -0.00001 -0.00001 -3.13752 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13869 0.00000 0.00000 -0.00002 -0.00002 3.13867 D87 -3.11393 0.00000 0.00000 0.00001 0.00001 -3.11392 D88 0.01748 0.00000 0.00000 0.00000 0.00001 0.01748 D89 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00001 0.00001 0.00202 D91 0.00865 0.00000 0.00000 -0.00001 -0.00001 0.00864 D92 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12944 D93 3.13954 0.00000 0.00000 0.00002 0.00002 3.13956 D94 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D95 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00017 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13654 D99 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D100 0.00281 0.00000 0.00000 0.00001 0.00001 0.00281 D101 -3.10662 0.00000 0.00000 0.00006 0.00006 -3.10656 D102 0.02493 0.00000 0.00000 0.00004 0.00004 0.02497 D103 0.00069 0.00000 0.00000 0.00002 0.00002 0.00071 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02620 0.00000 0.00000 -0.00004 -0.00004 -0.02623 D106 3.10459 0.00000 0.00000 -0.00007 -0.00007 3.10452 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00184 0.00000 0.00000 -0.00003 -0.00002 -0.00186 D109 3.14068 0.00000 0.00000 -0.00001 -0.00001 3.14066 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 0.00002 0.00002 -3.13051 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 -0.00002 -0.00002 -0.00148 D116 3.13865 0.00000 0.00000 -0.00001 -0.00001 3.13864 D117 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 -0.00002 -0.00002 3.13229 D122 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 0.00002 0.00002 -3.13965 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001127 0.000006 NO RMS Displacement 0.000227 0.000004 NO Predicted change in Energy=-8.439387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988629 7.924802 6.666632 2 9 0 -2.032082 10.800225 2.837439 3 9 0 2.387619 9.510278 -0.021475 4 8 0 1.075869 8.398608 4.442545 5 7 0 1.120357 11.153651 5.093030 6 7 0 2.125754 10.890661 5.957647 7 7 0 2.739972 12.499319 4.489804 8 7 0 -0.505203 7.357751 6.483433 9 7 0 3.779537 4.285362 11.994694 10 6 0 3.068473 11.722129 5.555711 11 6 0 1.508420 12.107526 4.226030 12 6 0 -0.107288 10.392588 5.135190 13 6 0 -0.066113 9.167947 4.179926 14 6 0 -1.360577 8.308882 4.362890 15 6 0 -1.357865 7.090956 3.427964 16 6 0 -1.491177 7.852935 5.792462 17 6 0 -2.205455 7.240399 8.035269 18 6 0 -0.886435 7.012391 7.763345 19 6 0 2.993167 4.750472 11.280962 20 6 0 0.113063 6.438030 8.683174 21 6 0 -0.104025 6.415879 10.065667 22 6 0 0.834692 5.861141 10.920571 23 6 0 2.016698 5.324763 10.398273 24 6 0 2.249214 5.351405 9.019412 25 6 0 1.301640 5.904967 8.172552 26 6 0 0.048571 9.657459 2.738897 27 6 0 1.174500 9.344557 1.979821 28 6 0 1.292205 9.826484 0.686061 29 6 0 0.322402 10.622994 0.099482 30 6 0 -0.806443 10.942130 0.845784 31 6 0 -0.921993 10.458301 2.137394 32 1 0 4.026262 11.774664 6.053049 33 1 0 0.868950 12.478362 3.437789 34 1 0 0.945584 7.984824 5.312563 35 1 0 -2.220527 8.939506 4.125092 36 1 0 -2.753309 7.027521 8.940924 37 1 0 -1.004636 6.851898 10.484392 38 1 0 0.662367 5.849226 11.990700 39 1 0 3.167348 4.937817 8.618066 40 1 0 1.476135 5.923181 7.103260 41 1 0 1.956001 8.733194 2.410427 42 1 0 0.450963 10.983313 -0.913882 43 1 0 -1.596920 11.561388 0.438816 44 1 0 -0.943529 11.046063 4.882684 45 1 0 -0.223768 10.055555 6.165836 46 1 0 -0.470043 6.482129 3.609855 47 1 0 -2.246783 6.478296 3.596178 48 1 0 -1.352327 7.411079 2.383626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883212 0.000000 3 F 8.726314 5.419512 0.000000 4 O 4.657381 4.243052 4.783720 0.000000 5 N 5.457605 3.892361 5.519492 2.831144 0.000000 6 N 5.954485 5.199180 6.141981 3.099697 1.351868 7 N 7.647330 5.328202 5.423113 4.425754 2.190401 8 N 2.553921 5.241685 7.437448 2.783594 4.357124 9 N 9.351034 12.652023 13.176704 9.014631 10.093444 10 C 7.234799 5.852741 6.038282 4.031798 2.081441 11 C 6.608719 4.021490 5.055689 3.740328 1.346164 12 C 4.091137 3.025006 5.796053 2.419829 1.445029 13 C 4.033636 2.886457 4.877475 1.401775 2.486863 14 C 2.846981 2.997451 5.891942 2.439398 3.844587 15 C 3.720707 3.816015 5.637411 2.943193 5.041778 16 C 1.735425 4.208475 7.182876 2.951230 4.266619 17 C 1.718992 6.302369 9.547765 5.001620 5.918728 18 C 2.540569 6.318603 8.806946 4.098774 5.320511 19 C 8.194528 11.538879 12.278743 7.984290 9.099375 20 C 3.987156 7.602829 9.507009 4.770094 6.011727 21 C 4.706509 8.671054 10.841312 6.078065 6.976584 22 C 6.080499 9.896967 11.638563 6.961445 7.877341 23 C 6.763034 10.175437 11.235091 6.767893 7.932526 24 C 6.292292 9.286330 9.952538 5.622268 7.096256 25 C 4.975333 7.971241 9.017744 4.492457 6.088104 26 C 5.258687 2.375866 3.621114 2.354244 2.988186 27 C 6.427561 3.624451 2.346126 2.639992 3.601087 28 C 7.596654 4.077680 1.341838 4.024525 4.605679 29 C 7.833941 3.615441 2.349019 4.937388 5.084668 30 C 6.910027 2.342865 3.606158 4.790542 4.668661 31 C 5.586019 1.356198 4.063619 3.680694 3.659302 32 H 8.025373 6.927714 6.686736 4.764063 3.122752 33 H 6.785371 3.404784 4.804413 4.206750 2.134921 34 H 4.161146 4.787402 5.732228 0.972174 3.181228 35 H 2.842364 2.270646 6.225337 3.355529 4.123209 36 H 2.456194 7.211518 10.626280 6.064478 6.843722 37 H 4.434257 8.667227 11.355511 6.574552 7.217164 38 H 6.781112 10.749635 12.675652 7.977781 8.713469 39 H 7.115211 9.737431 9.805970 5.812602 7.433213 40 H 4.912357 7.368200 8.028693 3.656140 5.614751 41 H 6.574051 4.512179 2.589267 2.239662 3.708541 42 H 8.868454 4.502381 2.591691 5.980177 6.046495 43 H 7.344883 2.553846 4.505050 5.759933 5.404772 44 H 4.136082 2.329895 6.124211 3.358676 2.077365 45 H 3.526381 3.860409 6.737914 2.721077 2.040441 46 H 4.215266 4.656452 5.524715 2.599251 5.152892 47 H 3.474249 4.393273 6.614984 3.929879 5.952911 48 H 4.613625 3.486304 4.917148 3.333241 5.240409 6 7 8 9 10 6 N 0.000000 7 N 2.262654 0.000000 8 N 4.436197 6.398550 0.000000 9 N 9.100051 11.174666 7.627094 0.000000 10 C 1.319701 1.359447 5.716609 9.862638 0.000000 11 C 2.204622 1.319014 5.631244 11.255948 2.085749 12 C 2.431252 3.600240 3.344598 9.972884 3.468425 13 C 3.306405 4.366712 2.962391 9.984952 4.271095 14 C 4.622049 5.864330 2.476494 10.042605 5.717478 15 C 5.742182 6.868054 3.183410 10.375602 6.750373 16 C 4.726230 6.417820 1.301842 8.886827 5.984740 17 C 6.033266 8.042625 2.304956 7.760761 7.351764 18 C 5.232094 7.346650 1.379414 6.863840 6.534261 19 C 8.172638 10.306724 6.484811 1.159361 9.021539 20 C 5.595118 7.824591 2.463127 5.389173 6.814482 21 C 6.470813 8.728505 3.725650 4.831387 7.652498 22 C 7.182864 9.436644 4.870662 3.508409 8.253646 23 C 7.121115 9.322413 5.081239 2.595480 8.092152 24 C 6.330324 8.476488 4.247755 3.511501 7.297570 25 C 5.517437 7.688752 2.868516 4.834445 6.618831 26 C 4.024404 4.287829 4.429094 11.333549 4.617045 27 C 4.372461 4.324724 5.201089 11.518653 4.693290 28 C 5.442140 4.869141 6.552468 12.836512 5.519247 29 C 6.135292 5.351651 7.218142 13.914504 6.206403 30 C 5.893350 5.317968 6.687422 13.771056 6.148722 31 C 4.906121 4.807242 5.354922 12.544957 5.404255 32 H 2.098212 2.150209 6.342597 9.563142 1.080493 33 H 3.232651 2.146602 6.114320 12.199074 3.145693 34 H 3.202003 4.927213 1.966962 8.146668 4.305023 35 H 5.104451 6.116521 3.317539 10.935834 6.145175 36 H 6.901380 8.940312 3.346982 7.715116 8.209272 37 H 6.826593 9.047129 4.063618 5.635285 8.037491 38 H 7.997206 10.237364 5.828281 3.487468 9.038220 39 H 6.602962 8.625631 4.888800 3.493149 7.444104 40 H 5.139095 7.188395 2.523465 5.649269 6.209528 41 H 4.155268 4.372884 4.953660 10.722251 4.479301 42 H 7.073289 6.061160 8.293324 14.918891 7.018037 43 H 6.690715 6.008233 7.443106 14.676007 6.926352 44 H 3.255794 3.979257 4.044524 10.890139 4.123856 45 H 2.502198 4.191040 2.730975 9.126728 3.740130 46 H 5.628982 6.876414 3.004230 9.653509 6.615515 47 H 6.645644 7.868863 3.484650 10.566957 7.719423 48 H 6.080967 6.860982 4.186751 11.334848 6.941955 11 12 13 14 15 11 C 0.000000 12 C 2.525490 0.000000 13 C 3.335027 1.553695 0.000000 14 C 4.762307 2.551276 1.564323 0.000000 15 C 5.832536 3.921650 2.558899 1.535395 0.000000 16 C 5.436252 2.965972 2.521971 1.506194 2.487817 17 C 7.210555 4.769597 4.812058 3.916867 4.687003 18 C 6.648934 4.352011 4.261484 3.669985 4.361644 19 C 10.300621 8.900383 8.904942 8.914993 9.277872 20 C 7.345498 5.317450 5.269136 4.933209 5.496104 21 C 8.312412 6.334338 6.497482 6.138734 6.788737 22 C 9.180856 7.408911 7.561925 7.335790 7.903094 23 C 9.184814 7.608824 7.601053 7.532384 7.943067 24 C 8.316878 6.786295 6.583871 6.592455 6.877597 25 C 7.354559 5.599053 5.334684 5.232565 5.566925 26 C 3.216450 2.511359 1.526217 2.538052 3.006629 27 C 3.576445 3.563384 2.531950 3.630186 3.686287 28 C 4.216786 4.698276 3.806020 4.781154 4.692975 29 C 4.543003 5.059256 4.349497 5.134606 5.135892 30 C 4.259437 4.380619 3.848677 4.428441 4.669397 31 C 3.604060 3.107225 2.563100 3.124931 3.632434 32 H 3.128630 4.454081 5.201067 6.624675 7.603750 33 H 1.080632 2.860886 3.519085 4.817797 5.829490 34 H 4.300467 2.633881 1.925144 2.515009 3.107505 35 H 4.894036 2.756361 2.167186 1.092589 2.155763 36 H 8.136277 5.727889 5.871077 4.953785 5.687179 37 H 8.550098 6.477320 6.781681 6.302562 7.069306 38 H 10.008608 8.260298 8.517793 8.265936 8.885025 39 H 8.570108 7.253151 6.931548 7.069138 7.214618 40 H 6.820969 5.133822 4.631730 4.609570 4.785713 41 H 3.857831 3.799353 2.721963 3.871930 3.835888 42 H 5.366635 6.103431 5.432292 6.186968 6.105238 43 H 4.927920 5.063697 4.697642 5.102256 5.383022 44 H 2.751355 1.090911 2.188845 2.817139 4.234472 45 H 3.312689 1.090591 2.180950 2.755688 4.191774 46 H 5.994921 4.213066 2.775204 2.167288 1.091779 47 H 6.796064 4.718864 3.511454 2.173534 1.092622 48 H 5.799564 4.243892 2.822699 2.173385 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432196 0.000000 18 C 2.226343 1.365922 0.000000 19 C 7.736812 6.615129 5.704492 0.000000 20 C 3.596075 2.537538 1.474778 4.229818 0.000000 21 C 4.716949 3.036175 2.503734 3.720634 1.399609 22 C 5.972806 4.412461 3.775676 2.454075 2.420640 23 C 6.317463 5.203847 4.268386 1.436121 2.793699 24 C 5.537272 4.937703 3.764157 2.455442 2.420114 25 C 4.154424 3.755255 2.486265 3.722410 1.399145 26 C 3.866703 6.242945 5.754624 10.281831 6.760422 27 C 4.885386 7.247070 6.567769 10.532065 7.383054 28 C 6.141452 8.540042 7.921713 11.870598 8.765033 29 C 6.585766 8.989367 8.557600 12.909105 9.551832 30 C 5.872104 8.206628 7.956249 12.714819 9.086093 31 C 4.524536 6.840110 6.597491 11.467896 7.751203 32 H 6.774216 7.957579 7.052585 8.816895 7.121120 33 H 5.701689 7.617418 7.188091 11.213740 8.035611 34 H 2.487067 4.230407 3.210647 7.090516 3.800879 35 H 2.119602 4.263412 4.327870 9.794749 5.699047 36 H 3.491002 1.079662 2.207292 6.609290 2.937689 37 H 4.822137 2.755196 2.728338 4.586169 2.159844 38 H 6.860813 5.079882 4.649976 2.672755 3.404139 39 H 6.179305 5.874398 4.633311 2.675155 3.403460 40 H 3.774531 4.019678 2.683995 4.596719 2.149224 41 H 4.908773 7.154369 6.300344 9.778762 6.929037 42 H 7.651550 10.057498 9.635928 13.929298 10.624371 43 H 6.513473 8.760558 8.651410 13.601824 9.856078 44 H 3.365067 5.100425 4.957013 9.801531 6.065812 45 H 2.568515 3.917521 3.500287 8.040964 4.420060 46 H 2.772291 4.813617 4.207854 8.592924 5.106908 47 H 2.698933 4.504224 4.416003 9.460358 5.607853 48 H 3.440157 5.718219 5.414553 10.253036 6.540527 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408033 1.399154 0.000000 24 C 2.786662 2.423862 1.398582 0.000000 25 C 2.412635 2.787753 2.408688 1.386181 0.000000 26 C 8.013282 9.053717 9.017307 7.926525 6.721309 27 C 8.694406 9.601388 9.366876 8.164319 7.084974 28 C 10.077633 10.985374 10.729280 9.507204 8.451386 29 C 10.826195 11.833581 11.704998 10.538852 9.401763 30 C 10.294979 11.402241 11.435689 10.363467 9.137755 31 C 8.936877 10.067970 10.160278 9.137785 7.880389 32 H 7.866191 8.297508 8.032468 7.294893 6.809494 33 H 9.034886 9.989035 10.046873 9.157137 8.112628 34 H 5.114222 5.997673 5.838464 4.730230 3.554169 35 H 6.792549 8.061590 8.388876 7.537070 6.164092 36 H 2.942424 4.260656 5.270314 5.276434 4.277047 37 H 1.084686 2.134240 3.386446 3.871070 3.400028 38 H 2.148070 1.083981 2.155249 3.405064 3.871696 39 H 3.870672 3.405193 2.154730 1.084023 2.148192 40 H 3.393452 3.871325 3.392260 2.143879 1.083590 41 H 8.259320 9.051440 8.684859 7.429748 6.452065 42 H 11.904620 12.901092 12.745021 11.559517 10.443971 43 H 11.017317 12.176730 12.294085 11.268686 10.010367 44 H 7.000478 8.154849 8.480445 7.728858 6.503452 45 H 5.335754 6.428137 6.731538 6.032210 4.856044 46 H 6.466519 7.452148 7.321611 6.159237 4.928507 47 H 6.815395 7.970138 8.110266 7.134097 5.819211 48 H 7.846174 8.947893 8.940784 7.826047 6.543973 26 27 28 29 30 26 C 0.000000 27 C 1.393493 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823783 2.428198 1.385287 0.000000 30 C 2.442397 2.786111 2.382121 1.390362 0.000000 31 C 1.394685 2.379189 2.721806 2.393476 1.384087 32 H 5.593584 5.534361 6.330484 7.105623 7.152885 33 H 3.019762 3.469837 3.844945 3.858160 3.447527 34 H 3.197827 3.606722 4.991630 5.875755 5.636255 35 H 2.754233 4.036392 4.995292 5.050362 4.094386 36 H 7.296043 8.321856 9.609533 10.027887 9.200312 37 H 8.305005 9.126320 10.494328 11.127827 10.472442 38 H 10.023734 10.615900 12.000423 12.818171 12.341160 39 H 8.158825 8.213227 9.504311 10.629262 10.594865 40 H 5.918652 6.168178 7.513324 8.513063 8.340025 41 H 2.144866 1.081633 2.146939 3.403007 3.867636 42 H 3.906738 3.403314 2.146103 1.083174 2.163144 43 H 3.409246 3.869084 3.379063 2.163223 1.083493 44 H 2.740128 3.975900 4.908922 4.965942 4.040563 45 H 3.460716 4.470279 5.690218 6.117265 5.424802 46 H 3.333204 3.681715 4.778995 5.486114 5.257838 47 H 4.013808 4.746919 5.674819 6.000509 5.437376 48 H 2.671134 3.207219 3.963515 4.282339 3.889893 31 32 33 34 35 31 C 0.000000 32 H 6.445959 0.000000 33 H 2.996523 4.159735 0.000000 34 H 4.437075 4.939817 4.869552 0.000000 35 H 2.818488 7.125834 4.747711 3.513654 0.000000 36 H 7.836580 8.765716 8.550844 5.269083 5.208818 37 H 9.093149 8.317474 9.209888 5.642225 6.802735 38 H 10.992790 9.037827 10.823143 7.017016 8.929093 39 H 9.444447 7.352518 9.432801 5.014663 8.076481 40 H 7.139899 6.468844 7.534903 2.781807 5.624324 41 H 3.366510 5.177375 4.032795 3.162814 4.519517 42 H 3.386876 7.870650 4.620273 6.928506 6.058487 43 H 2.134829 7.948917 3.989386 6.558167 4.566375 44 H 2.807587 5.157465 2.724754 3.622807 2.577256 45 H 4.108293 4.585936 3.808709 2.526537 3.065493 46 H 4.264076 7.361853 6.146326 2.676061 3.060779 47 H 4.441122 8.569646 6.762667 3.925151 2.517537 48 H 3.087293 7.838033 5.632290 3.766729 2.474382 36 37 38 39 40 36 H 0.000000 37 H 2.339015 0.000000 38 H 4.728251 2.460328 0.000000 39 H 6.286913 4.955031 4.298868 0.000000 40 H 4.741811 4.295207 4.955277 2.475032 0.000000 41 H 8.230085 8.803043 10.088231 7.376112 5.490822 42 H 11.092017 12.210979 13.889989 11.609686 9.535747 43 H 9.704588 11.110522 13.083548 11.552926 9.254614 44 H 5.991101 6.998135 8.950414 8.256092 6.085200 45 H 4.823762 5.433517 7.239302 6.610926 4.565627 46 H 5.825036 6.905199 8.480653 6.379474 4.037810 47 H 5.396714 7.009280 8.906565 7.543557 5.144696 48 H 6.716250 8.127483 9.939530 8.087814 5.699911 41 42 43 44 45 41 H 0.000000 42 H 4.287098 0.000000 43 H 4.950675 2.521465 0.000000 44 H 4.457431 5.962275 4.521111 0.000000 45 H 4.539067 7.172057 6.078803 1.773596 0.000000 46 H 3.520172 6.447721 6.092965 4.761698 4.400348 47 H 4.914668 6.921968 6.019060 4.921184 4.846908 48 H 3.562828 5.185197 4.589900 4.430069 4.751001 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773418 1.772122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329284 0.0729461 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6021087437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5596588115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000418 -0.000075 0.000046 Rot= 1.000000 0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3246 383. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000004080 -0.000000752 -0.000000223 2 9 -0.000002777 0.000000575 0.000000431 3 9 -0.000003378 0.000001430 0.000002055 4 8 -0.000010663 0.000001534 -0.000000369 5 7 0.000007427 -0.000003182 0.000001573 6 7 -0.000003975 -0.000007552 -0.000004494 7 7 -0.000000956 -0.000005405 -0.000009750 8 7 0.000008915 0.000000188 -0.000000668 9 7 -0.000000887 -0.000001076 -0.000000898 10 6 -0.000005767 0.000004953 0.000008651 11 6 -0.000002091 0.000007120 0.000004745 12 6 0.000003513 0.000005204 0.000003363 13 6 0.000004806 -0.000001372 -0.000002134 14 6 0.000000664 -0.000003120 0.000000030 15 6 0.000003501 0.000002968 0.000000401 16 6 -0.000009396 0.000006975 -0.000006873 17 6 0.000000861 0.000001710 -0.000000543 18 6 -0.000005632 -0.000003773 0.000006003 19 6 0.000001743 -0.000004016 -0.000000070 20 6 0.000001088 -0.000000717 0.000001072 21 6 0.000001110 -0.000000180 -0.000003480 22 6 0.000001911 -0.000002872 -0.000003317 23 6 -0.000000322 -0.000000141 -0.000000045 24 6 0.000001029 -0.000001310 0.000004180 25 6 -0.000004277 -0.000000481 0.000000534 26 6 -0.000001161 -0.000000417 -0.000000835 27 6 -0.000002847 0.000001456 0.000001982 28 6 0.000005483 -0.000000006 -0.000003025 29 6 -0.000001198 -0.000000238 0.000001996 30 6 -0.000001530 0.000001216 0.000002427 31 6 0.000003490 0.000001549 -0.000000748 32 1 0.000000944 -0.000000836 0.000000835 33 1 0.000001196 -0.000000952 0.000000865 34 1 0.000001780 -0.000003010 -0.000000674 35 1 0.000000554 0.000001800 -0.000001222 36 1 0.000001527 -0.000000045 -0.000002802 37 1 -0.000000406 -0.000000823 -0.000001874 38 1 0.000001124 -0.000002134 -0.000001166 39 1 -0.000000797 -0.000000875 0.000000147 40 1 -0.000001057 0.000000708 -0.000003299 41 1 0.000000517 0.000000105 -0.000000003 42 1 0.000000492 0.000001237 -0.000000156 43 1 0.000000386 0.000000827 0.000001024 44 1 0.000001460 0.000001298 0.000000573 45 1 0.000000426 -0.000000633 0.000003786 46 1 0.000000307 -0.000000189 -0.000000329 47 1 -0.000001187 0.000000890 0.000000935 48 1 -0.000000030 0.000002367 0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010663 RMS 0.000003114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009452 RMS 0.000002024 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= 3.34D-09 DEPred=-8.44D-11 R=-3.96D+01 Trust test=-3.96D+01 RLast= 7.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00048 0.00246 0.00339 0.00562 Eigenvalues --- 0.00769 0.00945 0.01347 0.01483 0.01553 Eigenvalues --- 0.01799 0.01904 0.02008 0.02066 0.02085 Eigenvalues --- 0.02138 0.02163 0.02171 0.02192 0.02209 Eigenvalues --- 0.02212 0.02218 0.02229 0.02243 0.02257 Eigenvalues --- 0.02273 0.02286 0.02322 0.02341 0.02453 Eigenvalues --- 0.02489 0.02992 0.03304 0.04365 0.04522 Eigenvalues --- 0.04982 0.05153 0.05432 0.05562 0.05623 Eigenvalues --- 0.05923 0.06061 0.06304 0.06694 0.07592 Eigenvalues --- 0.08067 0.08148 0.08900 0.09472 0.12287 Eigenvalues --- 0.13833 0.14826 0.15026 0.15455 0.15782 Eigenvalues --- 0.15889 0.15906 0.15997 0.16002 0.16006 Eigenvalues --- 0.16013 0.16041 0.16088 0.16652 0.17016 Eigenvalues --- 0.17959 0.18895 0.19825 0.21564 0.21852 Eigenvalues --- 0.22363 0.22675 0.23020 0.23200 0.23709 Eigenvalues --- 0.24032 0.24310 0.24862 0.24901 0.24991 Eigenvalues --- 0.25204 0.25434 0.25967 0.26712 0.27521 Eigenvalues --- 0.28050 0.28939 0.30083 0.30211 0.31487 Eigenvalues --- 0.31672 0.33320 0.34228 0.34380 0.34599 Eigenvalues --- 0.34612 0.34718 0.34973 0.35191 0.35420 Eigenvalues --- 0.35489 0.35505 0.35573 0.35634 0.35654 Eigenvalues --- 0.35711 0.35970 0.36260 0.36692 0.37462 Eigenvalues --- 0.38928 0.39618 0.40616 0.41473 0.42786 Eigenvalues --- 0.43036 0.43545 0.44106 0.45565 0.45903 Eigenvalues --- 0.46400 0.46834 0.47369 0.47712 0.47924 Eigenvalues --- 0.48155 0.49118 0.49867 0.50911 0.52040 Eigenvalues --- 0.52939 0.53368 0.53934 0.55422 0.58920 Eigenvalues --- 0.63565 0.66951 1.28697 Eigenvalue 1 is 1.33D-05 Eigenvector: D18 D19 D17 D13 D12 1 -0.40101 -0.38650 -0.35764 0.23983 0.19368 D15 D75 D73 D76 D74 1 -0.17354 0.16904 0.16597 0.16231 0.15924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.98753487D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00976 0.28414 0.36858 -0.00117 0.33869 Iteration 1 RMS(Cart)= 0.00022544 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 3.27948 0.00000 -0.00003 0.00000 -0.00003 3.27945 R2 3.24842 0.00000 -0.00001 0.00000 -0.00001 3.24842 R3 2.56284 0.00000 0.00001 0.00000 0.00001 2.56285 R4 2.53571 0.00000 -0.00001 0.00000 -0.00001 2.53569 R5 2.64897 -0.00001 -0.00002 0.00000 -0.00002 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55466 -0.00001 -0.00002 0.00000 -0.00002 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73071 -0.00001 -0.00002 0.00000 -0.00002 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49258 -0.00001 -0.00001 0.00000 -0.00001 2.49257 R13 2.46013 0.00001 0.00002 0.00000 0.00002 2.46015 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95614 -0.00001 -0.00001 0.00000 -0.00001 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 0.00000 2.88413 R23 2.90148 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84629 -0.00001 -0.00002 0.00000 -0.00002 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04027 0.00000 -0.00001 0.00000 -0.00001 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64488 0.00000 -0.00001 0.00000 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 0.00000 -0.00001 2.64293 R40 2.61950 0.00001 0.00001 0.00000 0.00001 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00001 0.00000 0.00001 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00001 0.00000 0.00001 1.56224 A2 1.86720 0.00001 0.00003 0.00000 0.00003 1.86723 A3 1.91280 0.00001 0.00001 0.00000 0.00001 1.91281 A4 2.10681 0.00000 0.00001 0.00000 0.00001 2.10681 A5 2.26126 0.00000 -0.00001 0.00000 -0.00001 2.26124 A6 1.78637 0.00000 -0.00001 0.00000 -0.00001 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 -0.00001 0.00000 -0.00001 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95485 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85571 0.00000 0.00001 0.00000 0.00001 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91665 0.00000 0.00001 0.00000 0.00001 1.91665 A22 1.92924 0.00000 -0.00002 0.00000 -0.00002 1.92922 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91667 0.00000 0.00001 0.00000 0.00001 1.91667 A25 1.90678 0.00000 0.00002 0.00000 0.00002 1.90681 A26 1.92703 0.00000 -0.00002 0.00000 -0.00002 1.92701 A27 1.94221 0.00000 -0.00002 0.00000 -0.00002 1.94219 A28 1.92730 0.00000 -0.00002 0.00000 -0.00002 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88920 0.00000 0.00002 0.00000 0.00002 1.88922 A33 1.92020 0.00000 0.00001 0.00000 0.00001 1.92021 A34 1.92794 0.00000 -0.00001 0.00000 -0.00001 1.92793 A35 1.92805 0.00000 -0.00002 0.00000 -0.00002 1.92804 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89193 0.00000 0.00001 0.00000 0.00001 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14168 0.00000 0.00002 0.00000 0.00003 2.14171 A41 2.15704 0.00000 -0.00003 0.00000 -0.00003 2.15701 A42 1.92614 0.00000 0.00001 0.00000 0.00001 1.92615 A43 2.11202 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99304 0.00000 -0.00001 0.00000 -0.00001 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07856 0.00000 -0.00001 0.00000 -0.00001 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 -0.00001 0.00000 -0.00001 2.09870 A53 2.07748 0.00000 0.00001 0.00000 0.00001 2.07748 A54 2.08922 0.00000 0.00001 0.00000 0.00001 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09279 0.00000 -0.00001 0.00000 -0.00001 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09502 0.00000 0.00001 0.00000 0.00001 2.09503 A59 2.09576 0.00000 -0.00001 0.00000 -0.00001 2.09575 A60 2.09010 0.00000 0.00001 0.00000 0.00001 2.09011 A61 2.09273 0.00000 -0.00001 0.00000 -0.00001 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08350 0.00000 -0.00001 0.00000 -0.00001 2.08349 A65 2.09382 0.00000 0.00001 0.00000 0.00001 2.09383 A66 2.09788 0.00000 -0.00001 0.00000 -0.00001 2.09788 A67 2.14015 0.00000 0.00001 0.00000 0.00001 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07113 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00001 0.00000 0.00001 2.07571 A74 2.13634 0.00000 -0.00001 0.00000 -0.00001 2.13633 A75 2.06359 0.00000 0.00001 0.00000 0.00001 2.06359 A76 2.09939 0.00000 -0.00001 0.00000 -0.00001 2.09939 A77 2.12020 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08491 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14013 0.00000 -0.00002 0.00000 -0.00002 3.14011 A85 3.14383 0.00000 -0.00001 0.00000 -0.00001 3.14382 D1 -0.00063 0.00000 0.00000 0.00000 -0.00001 -0.00064 D2 3.12914 0.00000 -0.00002 0.00000 -0.00001 3.12913 D3 0.00841 0.00000 -0.00001 0.00000 -0.00001 0.00840 D4 -3.11025 0.00000 0.00002 0.00000 0.00002 -3.11024 D5 1.21039 0.00000 0.00012 0.00001 0.00012 1.21051 D6 -0.90703 0.00000 0.00012 0.00001 0.00012 -0.90691 D7 -3.00559 0.00000 0.00015 0.00001 0.00016 -3.00543 D8 0.00666 0.00000 0.00001 0.00000 0.00001 0.00667 D9 3.08179 0.00000 0.00011 0.00000 0.00011 3.08191 D10 -0.00848 0.00000 0.00004 0.00000 0.00004 -0.00844 D11 3.13702 0.00000 -0.00003 0.00000 -0.00003 3.13698 D12 -3.07594 0.00000 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0.00002 3.13869 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00001 0.00000 0.00001 3.14010 D90 0.00202 0.00000 -0.00001 0.00000 -0.00001 0.00201 D91 0.00864 0.00000 0.00001 0.00000 0.00001 0.00865 D92 -3.12944 0.00000 -0.00001 0.00000 -0.00001 -3.12944 D93 3.13956 0.00000 -0.00002 0.00000 -0.00002 3.13954 D94 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D95 -0.00555 0.00000 -0.00001 0.00000 -0.00001 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00017 0.00000 0.00002 0.00000 0.00002 -0.00015 D98 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D100 0.00281 0.00000 -0.00001 0.00000 -0.00001 0.00281 D101 -3.10656 0.00000 -0.00006 0.00000 -0.00006 -3.10663 D102 0.02497 0.00000 -0.00004 0.00000 -0.00004 0.02493 D103 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 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0.00001 0.00000 0.00001 -0.00869 D124 -3.13965 0.00000 -0.00002 0.00000 -0.00002 -3.13967 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001107 0.000006 NO RMS Displacement 0.000225 0.000004 NO Predicted change in Energy=-3.503983D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988499 7.925183 6.666756 2 9 0 -2.032089 10.800155 2.837374 3 9 0 2.387645 9.510129 -0.021460 4 8 0 1.075919 8.398693 4.442612 5 7 0 1.120319 11.153822 5.092954 6 7 0 2.125784 10.890942 5.957508 7 7 0 2.739706 12.499724 4.489669 8 7 0 -0.505160 7.357792 6.483465 9 7 0 3.779315 4.284776 11.994620 10 6 0 3.068356 11.722576 5.555567 11 6 0 1.508187 12.107790 4.225971 12 6 0 -0.107260 10.392674 5.135212 13 6 0 -0.066054 9.168016 4.179965 14 6 0 -1.360492 8.308925 4.362928 15 6 0 -1.357667 7.090936 3.428096 16 6 0 -1.491113 7.853080 5.792520 17 6 0 -2.205358 7.240729 8.035381 18 6 0 -0.886387 7.012515 7.763407 19 6 0 2.993011 4.750003 11.280893 20 6 0 0.113071 6.438019 8.683199 21 6 0 -0.104017 6.415787 10.065687 22 6 0 0.834643 5.860897 10.920554 23 6 0 2.016607 5.324457 10.398233 24 6 0 2.249131 5.351188 9.019378 25 6 0 1.301603 5.904887 8.172548 26 6 0 0.048620 9.657473 2.738920 27 6 0 1.174557 9.344555 1.979866 28 6 0 1.292233 9.826362 0.686058 29 6 0 0.322381 10.622764 0.099415 30 6 0 -0.806468 10.941930 0.845700 31 6 0 -0.921979 10.458226 2.137358 32 1 0 4.026166 11.775228 6.052855 33 1 0 0.868627 12.478536 3.437763 34 1 0 0.945603 7.984815 5.312581 35 1 0 -2.220452 8.939501 4.125036 36 1 0 -2.753207 7.027953 8.941057 37 1 0 -1.004599 6.851846 10.484433 38 1 0 0.662311 5.848907 11.990681 39 1 0 3.167232 4.937552 8.618009 40 1 0 1.476099 5.923169 7.103254 41 1 0 1.956083 8.733254 2.410518 42 1 0 0.450911 10.982980 -0.913991 43 1 0 -1.596980 11.561106 0.438678 44 1 0 -0.943556 11.046092 4.882736 45 1 0 -0.223657 10.055653 6.165876 46 1 0 -0.469834 6.482154 3.610079 47 1 0 -2.246575 6.478258 3.596302 48 1 0 -1.352079 7.411001 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883068 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657309 4.243056 4.783706 0.000000 5 N 5.457412 3.892351 5.519517 2.831193 0.000000 6 N 5.954380 5.199171 6.141927 3.099747 1.351858 7 N 7.647121 5.328099 5.423274 4.425930 2.190393 8 N 2.553919 5.241694 7.437400 2.783589 4.357241 9 N 9.351043 12.652183 13.176769 9.014738 10.093911 10 C 7.234668 5.852689 6.038337 4.031956 2.081428 11 C 6.608465 4.021401 5.055884 3.740480 1.346163 12 C 4.090926 3.025072 5.796094 2.419829 1.445020 13 C 4.033540 2.886472 4.877464 1.401765 2.486856 14 C 2.846979 2.997429 5.891882 2.439366 3.844581 15 C 3.720820 3.816032 5.637312 2.943096 5.041747 16 C 1.735411 4.208419 7.182822 2.951203 4.266599 17 C 1.718989 6.302286 9.547698 5.001565 5.918640 18 C 2.540568 6.318596 8.806902 4.098758 5.320584 19 C 8.194540 11.539020 12.278780 7.984376 9.099805 20 C 3.987159 7.602869 9.506978 4.770105 6.011922 21 C 4.706511 8.671139 10.841304 6.078087 6.976822 22 C 6.080501 9.897081 11.638572 6.961491 7.877663 23 C 6.763046 10.175549 11.235102 6.767958 7.932894 24 C 6.292301 9.286402 9.952524 5.622322 7.096590 25 C 4.975337 7.971276 9.017706 4.492486 6.088356 26 C 5.258594 2.375871 3.621111 2.354238 2.988156 27 C 6.427487 3.624455 2.346125 2.639981 3.601070 28 C 7.596571 4.077689 1.341832 4.024515 4.605696 29 C 7.833826 3.615441 2.349018 4.937375 5.084699 30 C 6.909899 2.342864 3.606158 4.790533 4.668680 31 C 5.585898 1.356201 4.063618 3.680689 3.659287 32 H 8.025288 6.927664 6.686757 4.764223 3.122739 33 H 6.785045 3.404641 4.804693 4.206876 2.134918 34 H 4.161070 4.787425 5.732195 0.972175 3.181409 35 H 2.842371 2.270592 6.225239 3.355502 4.123207 36 H 2.456182 7.211412 10.626206 6.064417 6.843602 37 H 4.434250 8.667317 11.355508 6.574564 7.217362 38 H 6.781115 10.749775 12.675679 7.977834 8.713812 39 H 7.115220 9.737495 9.805949 5.812662 7.433565 40 H 4.912354 7.368182 8.028620 3.656143 5.614945 41 H 6.573997 4.512184 2.589265 2.239649 3.708520 42 H 8.868336 4.502383 2.591687 5.980165 6.046543 43 H 7.344741 2.553842 4.505050 5.759925 5.404802 44 H 4.135770 2.329998 6.124313 3.358677 2.077348 45 H 3.526207 3.860522 6.737923 2.721039 2.040443 46 H 4.215363 4.656485 5.524662 2.599151 5.152862 47 H 3.474439 4.393264 6.614865 3.929794 5.952885 48 H 4.613726 3.486339 4.916998 3.333116 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436400 6.398737 0.000000 9 N 9.100677 11.175439 7.627122 0.000000 10 C 1.319702 1.359452 5.716848 9.863454 0.000000 11 C 2.204624 1.319010 5.631370 11.256530 2.085747 12 C 2.431240 3.600222 3.344641 9.973133 3.468411 13 C 3.306400 4.366747 2.962404 9.985075 4.271133 14 C 4.622079 5.864340 2.476475 10.042616 5.717525 15 C 5.742160 6.868070 3.183279 10.375378 6.750400 16 C 4.726285 6.417830 1.301853 8.886859 5.984806 17 C 6.033274 8.042559 2.304955 7.760770 7.351768 18 C 5.232269 7.346794 1.379421 6.863854 6.534464 19 C 8.173227 10.307427 6.484834 1.159361 9.022295 20 C 5.595438 7.824907 2.463132 5.389184 6.814861 21 C 6.471179 8.728862 3.725668 4.831383 7.652917 22 C 7.183329 9.437138 4.870680 3.508400 8.254201 23 C 7.121637 9.323007 5.081257 2.595482 8.092806 24 C 6.330808 8.477057 4.247756 3.511518 7.298199 25 C 5.517827 7.689188 2.868506 4.834465 6.619328 26 C 4.024347 4.287826 4.429089 11.333665 4.617029 27 C 4.372388 4.324800 5.201065 11.518742 4.693303 28 C 5.442088 4.869240 6.552434 12.836601 5.519272 29 C 6.135262 5.351707 7.218100 13.914611 6.206413 30 C 5.893325 5.317949 6.687393 13.771184 6.148700 31 C 4.906083 4.807184 5.354912 12.545090 5.404212 32 H 2.098215 2.150215 6.342876 9.564120 1.080494 33 H 3.232648 2.146600 6.114377 12.199574 3.145692 34 H 3.202238 4.927513 1.966937 8.146770 4.305343 35 H 5.104493 6.116479 3.317562 10.935905 6.145195 36 H 6.901362 8.940203 3.346979 7.715122 8.209240 37 H 6.826905 9.047405 4.063639 5.635277 8.037828 38 H 7.997690 10.237876 5.828306 3.487440 9.038790 39 H 6.603464 8.626263 4.888794 3.493173 7.444789 40 H 5.139415 7.188783 2.523424 5.649301 6.209971 41 H 4.155184 4.373011 4.953637 10.722320 4.479345 42 H 7.073272 6.061240 8.293276 14.918997 7.018063 43 H 6.690708 6.008192 7.443076 14.676149 6.926326 44 H 3.255772 3.979191 4.044513 10.890354 4.123805 45 H 2.502198 4.191023 2.731036 9.126942 3.740115 46 H 5.628949 6.876479 3.004054 9.653200 6.615567 47 H 6.645645 7.868872 3.484511 10.566667 7.719461 48 H 6.080898 6.860957 4.186626 11.334614 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335059 1.553699 0.000000 14 C 4.762295 2.551279 1.564316 0.000000 15 C 5.832542 3.921637 2.558874 1.535388 0.000000 16 C 5.436215 2.965913 2.521940 1.506184 2.487805 17 C 7.210430 4.769461 4.811994 3.916855 4.687013 18 C 6.649005 4.352003 4.261478 3.669976 4.361558 19 C 10.301148 8.900608 8.905049 8.914996 9.277650 20 C 7.345715 5.317524 5.269164 4.933196 5.495951 21 C 8.312664 6.334448 6.497533 6.138743 6.788600 22 C 9.181218 7.409074 7.561999 7.335797 7.902920 23 C 9.185255 7.609010 7.601137 7.532381 7.942858 24 C 8.317296 6.786451 6.583933 6.592429 6.877366 25 C 7.354873 5.599156 5.334718 5.232529 5.566710 26 C 3.216475 2.511381 1.526214 2.538027 3.006612 27 C 3.576558 3.563400 2.531940 3.630149 3.686234 28 C 4.216935 4.698325 3.806015 4.781102 4.692898 29 C 4.543117 5.059327 4.349490 5.134535 5.135804 30 C 4.259471 4.380694 3.848676 4.428379 4.669340 31 C 3.604036 3.107281 2.563103 3.124892 3.632420 32 H 3.128629 4.454069 5.201108 6.624741 7.603789 33 H 1.080631 2.860858 3.519095 4.817733 5.829469 34 H 4.300714 2.633964 1.925158 2.514948 3.107307 35 H 4.893975 2.756402 2.167180 1.092588 2.155764 36 H 8.136108 5.727726 5.871002 4.953768 5.687200 37 H 8.550285 6.477410 6.781727 6.302584 7.069209 38 H 10.008988 8.260479 8.517880 8.265957 8.884864 39 H 8.570575 7.253313 6.931609 7.069100 7.214360 40 H 6.821240 5.133877 4.631726 4.609498 4.785467 41 H 3.857976 3.799345 2.721948 3.871903 3.835832 42 H 5.366772 6.103513 5.432287 6.186891 6.105135 43 H 4.927932 5.063786 4.697643 5.102190 5.382965 44 H 2.751288 1.090912 2.188850 2.817112 4.234469 45 H 3.312669 1.090596 2.180958 2.755735 4.191773 46 H 5.994971 4.213035 2.775188 2.167290 1.091779 47 H 6.796054 4.718852 3.511429 2.173522 1.092624 48 H 5.799548 4.243883 2.822656 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736840 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716970 3.036166 2.503733 3.720638 1.399606 22 C 5.972828 4.412456 3.775677 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420117 25 C 4.154426 3.755271 2.486269 3.722422 1.399143 26 C 3.866663 6.242881 5.754609 10.281926 6.760436 27 C 4.885348 7.247011 6.567743 10.532131 7.383046 28 C 6.141401 8.539976 7.921679 11.870661 8.765019 29 C 6.585693 8.989281 8.557558 12.909184 9.551819 30 C 5.872031 8.206539 7.956216 12.714922 9.086097 31 C 4.524479 6.840031 6.597472 11.468007 7.751222 32 H 6.774318 7.957637 7.052843 8.817799 7.121574 33 H 5.701587 7.617224 7.188092 11.214184 8.035752 34 H 2.487023 4.230350 3.210624 7.090602 3.800889 35 H 2.119610 4.263432 4.327904 9.794814 5.699087 36 H 3.490989 1.079658 2.207287 6.609305 2.937697 37 H 4.822159 2.755160 2.728327 4.586173 2.159834 38 H 6.860842 5.079871 4.649977 2.672742 3.404138 39 H 6.179311 5.874420 4.633319 2.675159 3.403461 40 H 3.774511 4.019695 2.683992 4.596739 2.149219 41 H 4.908748 7.154321 6.300318 9.778807 6.929021 42 H 7.651472 10.057409 9.635881 13.929374 10.624353 43 H 6.513393 8.760461 8.651375 13.601940 9.856086 44 H 3.364945 5.100207 4.956944 9.801720 6.065833 45 H 2.568495 3.917395 3.500287 8.041161 4.420133 46 H 2.772273 4.813603 4.207723 8.592614 5.106689 47 H 2.698931 4.504273 4.415915 9.460077 5.607679 48 H 3.440136 5.718226 5.414469 10.252806 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408693 1.386186 0.000000 26 C 8.013323 9.053781 9.017377 7.926569 6.721323 27 C 8.694420 9.601422 9.366917 8.164338 7.084968 28 C 10.077647 10.985409 10.729316 9.507211 8.451366 29 C 10.826221 11.833632 11.705047 10.538863 9.401740 30 C 10.295026 11.402316 11.435762 10.363498 9.137750 31 C 8.936934 10.068053 10.160361 9.137833 7.880402 32 H 7.866692 8.298170 8.033249 7.295643 6.810084 33 H 9.035062 9.989317 10.047231 9.157473 8.112861 34 H 5.114252 5.997725 5.838529 4.730278 3.554188 35 H 6.792626 8.061667 8.388934 7.537092 6.164098 36 H 2.942405 4.260645 5.270331 5.276463 4.277074 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259315 9.051452 8.684881 7.429757 6.452054 42 H 11.904644 12.901141 12.745066 11.559520 10.443941 43 H 11.017375 12.176818 12.294167 11.268721 10.010362 44 H 7.000539 8.154967 8.480589 7.728971 6.503507 45 H 5.335866 6.428292 6.731705 6.032342 4.856131 46 H 6.466305 7.451890 7.321318 6.158926 4.928220 47 H 6.815233 7.969925 8.110009 7.133822 5.818965 48 H 7.846044 8.947723 8.940570 7.825805 6.543753 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593561 5.534355 6.330480 7.105607 7.152845 33 H 3.019799 3.469999 3.845172 3.858347 3.447591 34 H 3.197827 3.606702 4.991609 5.875737 5.636249 35 H 2.754177 4.036324 4.995203 5.050248 4.094279 36 H 7.295966 8.321788 9.609458 10.027789 9.200207 37 H 8.305046 9.126334 10.494347 11.127861 10.472498 38 H 10.023815 10.615948 12.000477 12.818248 12.341264 39 H 8.158866 8.213244 9.504312 10.629265 10.594888 40 H 5.918626 6.168136 7.513263 8.512991 8.339967 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740186 3.975963 4.909032 4.966081 4.040705 45 H 3.460738 4.470273 5.690246 6.117330 5.424889 46 H 3.333221 3.681705 4.778965 5.486075 5.257824 47 H 4.013780 4.746859 5.674723 6.000390 5.437287 48 H 2.671094 3.207122 3.963392 4.282217 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445909 0.000000 33 H 2.996493 4.159736 0.000000 34 H 4.437079 4.940152 4.869743 0.000000 35 H 2.818409 7.125873 4.747581 3.513630 0.000000 36 H 7.836485 8.765742 8.550601 5.269025 5.208829 37 H 9.093210 8.317882 9.210004 5.642248 6.802832 38 H 10.992897 9.038505 10.823445 7.017078 8.929192 39 H 9.444487 7.353340 9.433185 5.014709 8.076481 40 H 7.139863 6.469372 7.535096 2.781783 5.624280 41 H 3.366509 5.177400 4.032980 3.162784 4.519465 42 H 3.386875 7.870645 4.620491 6.928486 6.058365 43 H 2.134826 7.948874 3.989411 6.558164 4.566264 44 H 2.807695 5.157417 2.724674 3.622859 2.577266 45 H 4.108366 4.585925 3.808680 2.526589 3.065618 46 H 4.264094 7.361915 6.146362 2.675811 3.060784 47 H 4.441083 8.569704 6.762614 3.924962 2.517530 48 H 3.087276 7.838009 5.632264 3.766525 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338943 0.000000 38 H 4.728226 2.460337 0.000000 39 H 6.286950 4.955021 4.298850 0.000000 40 H 4.741845 4.295192 4.955271 2.475047 0.000000 41 H 8.230031 8.803036 10.088252 7.376123 5.490786 42 H 11.091916 12.211013 13.890067 11.609679 9.535665 43 H 9.704473 11.110591 13.083669 11.552950 9.254551 44 H 5.990848 6.998174 8.950555 8.256217 6.085209 45 H 4.823611 5.433616 7.239476 6.611055 4.565662 46 H 5.825034 6.905026 8.480403 6.379139 4.037498 47 H 5.396781 7.009167 8.906362 7.543251 5.144427 48 H 6.716270 8.127398 9.939376 8.087535 5.699652 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457464 5.962429 4.521267 0.000000 45 H 4.539022 7.172133 6.078914 1.773605 0.000000 46 H 3.520152 6.447668 6.092947 4.761681 4.400295 47 H 4.914614 6.921828 6.018963 4.921166 4.846922 48 H 3.562725 5.185060 4.589839 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729432 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988610078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564110799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000406 0.000074 -0.000046 Rot= 1.000000 -0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3610 3362. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000192 0.000000211 0.000000054 2 9 0.000000290 0.000000913 0.000000557 3 9 -0.000000096 0.000000915 0.000000049 4 8 -0.000000059 -0.000000059 -0.000000106 5 7 0.000000361 0.000000402 0.000000212 6 7 0.000000503 -0.000000309 0.000000643 7 7 0.000000416 -0.000000268 0.000000330 8 7 -0.000000181 0.000000145 -0.000000063 9 7 -0.000000216 -0.000001852 -0.000001120 10 6 0.000000412 -0.000000422 0.000000763 11 6 0.000000449 0.000000123 0.000000796 12 6 0.000000028 -0.000000149 0.000000557 13 6 -0.000000052 0.000000546 0.000000082 14 6 -0.000000271 0.000000322 0.000000028 15 6 -0.000000244 0.000000804 -0.000000141 16 6 0.000000273 0.000000007 0.000000018 17 6 -0.000000016 -0.000000267 -0.000000179 18 6 -0.000000022 -0.000000403 -0.000000365 19 6 0.000000036 -0.000001727 -0.000000780 20 6 -0.000000116 -0.000000662 -0.000000403 21 6 -0.000000115 -0.000000827 -0.000000539 22 6 -0.000000090 -0.000001244 -0.000000490 23 6 -0.000000207 -0.000001220 -0.000000824 24 6 -0.000000142 -0.000001007 -0.000000952 25 6 -0.000000272 -0.000000736 -0.000000706 26 6 -0.000000033 0.000000561 0.000000375 27 6 -0.000000053 0.000000659 0.000000104 28 6 -0.000000105 0.000000801 0.000000378 29 6 -0.000000094 0.000001184 0.000000399 30 6 0.000000016 0.000001133 0.000000667 31 6 -0.000000054 0.000000832 0.000000532 32 1 0.000000515 -0.000000591 0.000000454 33 1 0.000000461 0.000000315 0.000000861 34 1 -0.000000108 0.000000059 -0.000000252 35 1 -0.000000013 0.000000572 0.000000224 36 1 0.000000018 -0.000000368 -0.000000110 37 1 0.000000060 -0.000000932 -0.000000281 38 1 0.000000002 -0.000001450 -0.000000525 39 1 -0.000000249 -0.000001052 -0.000000955 40 1 -0.000000245 -0.000000498 -0.000000578 41 1 -0.000000146 0.000000420 -0.000000054 42 1 -0.000000047 0.000001388 0.000000504 43 1 0.000000143 0.000001357 0.000000765 44 1 0.000000306 0.000000337 0.000000562 45 1 0.000000241 -0.000000084 0.000000353 46 1 -0.000000393 0.000000483 -0.000000407 47 1 -0.000000368 0.000000770 -0.000000301 48 1 -0.000000329 0.000000868 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000102 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= -3.36D-09 DEPred=-3.50D-09 R= 9.59D-01 Trust test= 9.59D-01 RLast= 7.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00003 0.00060 0.00302 0.00495 0.00707 Eigenvalues --- 0.00808 0.01034 0.01175 0.01346 0.01430 Eigenvalues --- 0.01700 0.01823 0.01967 0.02020 0.02095 Eigenvalues --- 0.02141 0.02154 0.02167 0.02178 0.02204 Eigenvalues --- 0.02213 0.02236 0.02244 0.02250 0.02268 Eigenvalues --- 0.02304 0.02328 0.02351 0.02402 0.02499 Eigenvalues --- 0.02730 0.03015 0.03621 0.04109 0.04427 Eigenvalues --- 0.04790 0.05174 0.05264 0.05507 0.05629 Eigenvalues --- 0.05644 0.06104 0.06257 0.06785 0.07410 Eigenvalues --- 0.07913 0.08217 0.08893 0.09539 0.11813 Eigenvalues --- 0.12892 0.14057 0.14875 0.15143 0.15677 Eigenvalues --- 0.15764 0.15915 0.15946 0.16001 0.16003 Eigenvalues --- 0.16014 0.16050 0.16105 0.16210 0.16652 Eigenvalues --- 0.18328 0.19103 0.20252 0.21635 0.22024 Eigenvalues --- 0.22260 0.22636 0.22739 0.23063 0.23458 Eigenvalues --- 0.23954 0.24361 0.24496 0.24714 0.24921 Eigenvalues --- 0.25130 0.25471 0.26137 0.27032 0.27754 Eigenvalues --- 0.28629 0.29151 0.29939 0.30248 0.30349 Eigenvalues --- 0.31048 0.33190 0.34086 0.34153 0.34569 Eigenvalues --- 0.34605 0.34730 0.34990 0.35182 0.35378 Eigenvalues --- 0.35473 0.35497 0.35554 0.35556 0.35628 Eigenvalues --- 0.35731 0.36002 0.36204 0.36318 0.38137 Eigenvalues --- 0.38610 0.39560 0.40612 0.41747 0.42653 Eigenvalues --- 0.42822 0.43361 0.44017 0.45635 0.45982 Eigenvalues --- 0.46524 0.46656 0.47107 0.47679 0.47881 Eigenvalues --- 0.48367 0.48744 0.50818 0.51197 0.52592 Eigenvalues --- 0.52833 0.53287 0.54603 0.55955 0.59441 Eigenvalues --- 0.63009 0.68868 1.28014 Eigenvalue 1 is 3.41D-05 Eigenvector: D76 D75 D74 D58 D55 1 0.30837 0.25041 0.21714 -0.20407 -0.19711 D5 D61 D6 D57 D7 1 0.19436 -0.18905 0.18897 -0.18568 0.17977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-8.12400430D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.51366 0.00028 0.98869 0.52826 -0.00357 Iteration 1 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 -0.00001 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00001 0.00001 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93608 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71388 0.00000 0.00000 -0.00001 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 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-3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.572481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988497 7.925108 6.666737 2 9 0 -2.032070 10.800208 2.837402 3 9 0 2.387629 9.510123 -0.021461 4 8 0 1.075914 8.398689 4.442589 5 7 0 1.120322 11.153850 5.092942 6 7 0 2.125811 10.890947 5.957463 7 7 0 2.739720 12.499709 4.489596 8 7 0 -0.505135 7.357810 6.483485 9 7 0 3.779299 4.284793 11.994681 10 6 0 3.068385 11.722564 5.555495 11 6 0 1.508178 12.107807 4.225944 12 6 0 -0.107258 10.392695 5.135213 13 6 0 -0.066057 9.168028 4.179966 14 6 0 -1.360489 8.308927 4.362934 15 6 0 -1.357655 7.090960 3.428079 16 6 0 -1.491096 7.853065 5.792523 17 6 0 -2.205366 7.240647 8.035361 18 6 0 -0.886380 7.012487 7.763413 19 6 0 2.992994 4.750011 11.280947 20 6 0 0.113078 6.438003 8.683217 21 6 0 -0.104025 6.415778 10.065705 22 6 0 0.834633 5.860899 10.920583 23 6 0 2.016603 5.324461 10.398273 24 6 0 2.249142 5.351180 9.019419 25 6 0 1.301617 5.904872 8.172578 26 6 0 0.048611 9.657484 2.738926 27 6 0 1.174540 9.344552 1.979866 28 6 0 1.292217 9.826362 0.686060 29 6 0 0.322369 10.622776 0.099422 30 6 0 -0.806471 10.941956 0.845715 31 6 0 -0.921979 10.458252 2.137373 32 1 0 4.026211 11.775201 6.052753 33 1 0 0.868591 12.478573 3.437768 34 1 0 0.945596 7.984808 5.312557 35 1 0 -2.220456 8.939493 4.125055 36 1 0 -2.753230 7.027830 8.941019 37 1 0 -1.004615 6.851826 10.484441 38 1 0 0.662286 5.848912 11.990708 39 1 0 3.167244 4.937541 8.618056 40 1 0 1.476121 5.923143 7.103285 41 1 0 1.956058 8.733230 2.410505 42 1 0 0.450894 10.982994 -0.913985 43 1 0 -1.596973 11.561147 0.438697 44 1 0 -0.943545 11.046117 4.882725 45 1 0 -0.223664 10.055685 6.165879 46 1 0 -0.469844 6.482148 3.610071 47 1 0 -2.246585 6.478304 3.596249 48 1 0 -1.352037 7.411053 2.383733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883110 0.000000 3 F 8.726225 5.419516 0.000000 4 O 4.657311 4.243051 4.783684 0.000000 5 N 5.457472 3.892313 5.519513 2.831227 0.000000 6 N 5.954445 5.199133 6.141885 3.099754 1.351859 7 N 7.647182 5.328041 5.423212 4.425927 2.190391 8 N 2.553918 5.241713 7.437396 2.783595 4.357251 9 N 9.351040 12.652209 13.176816 9.014795 10.093964 10 C 7.234733 5.852641 6.038275 4.031953 2.081428 11 C 6.608519 4.021346 5.055873 3.740501 1.346162 12 C 4.090976 3.025046 5.796092 2.419852 1.445025 13 C 4.033551 2.886468 4.877458 1.401767 2.486867 14 C 2.846970 2.997458 5.891874 2.439356 3.844596 15 C 3.720800 3.816053 5.637272 2.943067 5.041747 16 C 1.735410 4.208450 7.182811 2.951198 4.266627 17 C 1.718986 6.302324 9.547697 5.001587 5.918715 18 C 2.540565 6.318626 8.806906 4.098784 5.320635 19 C 8.194535 11.539047 12.278826 7.984434 9.099861 20 C 3.987159 7.602897 9.506994 4.770143 6.011974 21 C 4.706511 8.671157 10.841321 6.078127 6.976871 22 C 6.080501 9.897100 11.638599 6.961538 7.877713 23 C 6.763043 10.175575 11.235136 6.768009 7.932946 24 C 6.292303 9.286443 9.952563 5.622380 7.096650 25 C 4.975338 7.971317 9.017735 4.492537 6.088415 26 C 5.258598 2.375868 3.621113 2.354226 2.988154 27 C 6.427477 3.624452 2.346126 2.639960 3.601075 28 C 7.596564 4.077687 1.341835 4.024494 4.605690 29 C 7.833828 3.615438 2.349023 4.937356 5.084684 30 C 6.909913 2.342861 3.606163 4.790519 4.668657 31 C 5.585916 1.356199 4.063621 3.680678 3.659267 32 H 8.025355 6.927616 6.686674 4.764212 3.122740 33 H 6.785087 3.404582 4.804731 4.206911 2.134914 34 H 4.161064 4.787418 5.732172 0.972175 3.181445 35 H 2.842360 2.270639 6.225244 3.355496 4.123225 36 H 2.456179 7.211453 10.626206 6.064443 6.843693 37 H 4.434252 8.667330 11.355521 6.574600 7.217412 38 H 6.781111 10.749786 12.675704 7.977878 8.713859 39 H 7.115220 9.737540 9.805996 5.812721 7.433627 40 H 4.912357 7.368238 8.028654 3.656200 5.615013 41 H 6.573979 4.512184 2.589261 2.239629 3.708548 42 H 8.868338 4.502379 2.591696 5.980147 6.046527 43 H 7.344767 2.553845 4.505052 5.759914 5.404774 44 H 4.135846 2.329958 6.124300 3.358692 2.077341 45 H 3.526261 3.860493 6.737928 2.721078 2.040456 46 H 4.215324 4.656523 5.524655 2.599150 5.152896 47 H 3.474416 4.393259 6.614809 3.929780 5.952889 48 H 4.613716 3.486349 4.916926 3.333055 5.240315 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436398 6.398734 0.000000 9 N 9.100731 11.175503 7.627128 0.000000 10 C 1.319701 1.359455 5.716842 9.863516 0.000000 11 C 2.204625 1.319012 5.631375 11.256589 2.085752 12 C 2.431244 3.600224 3.344647 9.973168 3.468415 13 C 3.306392 4.366732 2.962410 9.985114 4.271119 14 C 4.622081 5.864334 2.476487 10.042640 5.717521 15 C 5.742144 6.868032 3.183317 10.375429 6.750369 16 C 4.726304 6.417845 1.301855 8.886866 5.984821 17 C 6.033361 8.042640 2.304958 7.760766 7.351855 18 C 5.232323 7.346842 1.379425 6.863854 6.534516 19 C 8.173285 10.307493 6.484841 1.159362 9.022360 20 C 5.595493 7.824959 2.463139 5.389182 6.814915 21 C 6.471241 8.728923 3.725670 4.831381 7.652984 22 C 7.183390 9.437201 4.870684 3.508397 8.254268 23 C 7.121691 9.323065 5.081263 2.595482 8.092865 24 C 6.330862 8.477113 4.247772 3.511516 7.298251 25 C 5.517878 7.689238 2.868522 4.834463 6.619375 26 C 4.024322 4.287791 4.429092 11.333703 4.616996 27 C 4.372360 4.324760 5.201061 11.518787 4.693262 28 C 5.442050 4.869182 6.552432 12.836646 5.519216 29 C 6.135222 5.351643 7.218104 13.914653 6.206357 30 C 5.893287 5.317887 6.687402 13.771221 6.148648 31 C 4.906050 4.807134 5.354922 12.545124 5.404169 32 H 2.098215 2.150217 6.342867 9.564188 1.080494 33 H 3.232648 2.146605 6.114386 12.199631 3.145697 34 H 3.202258 4.927523 1.966931 8.146825 4.305354 35 H 5.104501 6.116484 3.317566 10.935918 6.145200 36 H 6.901472 8.940309 3.346982 7.715117 8.209354 37 H 6.826976 9.047475 4.063638 5.635274 8.037906 38 H 7.997754 10.237944 5.828306 3.487442 9.038864 39 H 6.603513 8.626317 4.888810 3.493177 7.444836 40 H 5.139464 7.188830 2.523450 5.649298 6.210012 41 H 4.155174 4.372998 4.953627 10.722371 4.479325 42 H 7.073231 6.061174 8.293281 14.919042 7.018004 43 H 6.690670 6.008127 7.443092 14.676184 6.926272 44 H 3.255777 3.979186 4.044532 10.890394 4.123807 45 H 2.502226 4.191041 2.731048 9.126984 3.740140 46 H 5.628959 6.876475 3.004087 9.653252 6.615565 47 H 6.645645 7.868839 3.484582 10.566760 7.719444 48 H 6.080841 6.860871 4.186650 11.334656 6.941853 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335061 1.553706 0.000000 14 C 4.762301 2.551292 1.564316 0.000000 15 C 5.832525 3.921639 2.558862 1.535384 0.000000 16 C 5.436235 2.965938 2.521945 1.506185 2.487811 17 C 7.210500 4.769520 4.812017 3.916856 4.687010 18 C 6.649051 4.352042 4.261500 3.669986 4.361580 19 C 10.301209 8.900645 8.905088 8.915021 9.277700 20 C 7.345765 5.317562 5.269192 4.933214 5.495988 21 C 8.312713 6.334480 6.497557 6.138755 6.788633 22 C 9.181270 7.409105 7.562027 7.335814 7.902961 23 C 9.185309 7.609046 7.601172 7.532403 7.942905 24 C 8.317358 6.786498 6.583979 6.592462 6.877420 25 C 7.354929 5.599203 5.334760 5.232559 5.566759 26 C 3.216464 2.511378 1.526209 2.538025 3.006587 27 C 3.576557 3.563401 2.531933 3.630138 3.686192 28 C 4.216920 4.698322 3.806008 4.781094 4.692858 29 C 4.543088 5.059318 4.349483 5.134534 5.135773 30 C 4.259432 4.380682 3.848670 4.428386 4.669323 31 C 3.604001 3.107267 2.563098 3.124902 3.632409 32 H 3.128633 4.454074 5.201090 6.624732 7.603752 33 H 1.080630 2.860854 3.519109 4.817746 5.829463 34 H 4.300738 2.633984 1.925153 2.514928 3.107280 35 H 4.893987 2.756414 2.167182 1.092586 2.155754 36 H 8.136196 5.727795 5.871027 4.953766 5.687189 37 H 8.550336 6.477441 6.781747 6.302590 7.069234 38 H 10.009038 8.260506 8.517904 8.265968 8.884900 39 H 8.570639 7.253362 6.931658 7.069135 7.214415 40 H 6.821304 5.133935 4.631780 4.609538 4.785522 41 H 3.858003 3.799359 2.721946 3.871885 3.835779 42 H 5.366742 6.103505 5.432281 6.186890 6.105104 43 H 4.927885 5.063773 4.697640 5.102205 5.382959 44 H 2.751272 1.090911 2.188852 2.817133 4.234472 45 H 3.312677 1.090595 2.180968 2.755747 4.191786 46 H 5.994990 4.213063 2.775207 2.167296 1.091779 47 H 6.796033 4.718854 3.511416 2.173511 1.092623 48 H 5.799489 4.243854 2.822616 2.173358 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226356 1.365920 0.000000 19 C 7.736847 6.615137 5.704505 0.000000 20 C 3.596093 2.537545 1.474783 4.229827 0.000000 21 C 4.716974 3.036172 2.503735 3.720634 1.399608 22 C 5.972834 4.412460 3.775680 2.454069 2.420640 23 C 6.317493 5.203858 4.268398 1.436122 2.793708 24 C 5.537298 4.937722 3.764172 2.455448 2.420121 25 C 4.154439 3.755270 2.486274 3.722420 1.399145 26 C 3.866663 6.242895 5.754623 10.281965 6.760459 27 C 4.885336 7.247014 6.567750 10.532174 7.383065 28 C 6.141393 8.539979 7.921686 11.870704 8.765037 29 C 6.585693 8.989292 8.557571 12.909225 9.551840 30 C 5.872041 8.206558 7.956234 12.714958 9.086121 31 C 4.524491 6.840053 6.597492 11.468041 7.751246 32 H 6.774331 7.957730 7.052897 8.817871 7.121631 33 H 5.701607 7.617279 7.188131 11.214241 8.035795 34 H 2.487005 4.230366 3.210645 7.090657 3.800926 35 H 2.119609 4.263426 4.327906 9.794826 5.699094 36 H 3.490991 1.079658 2.207288 6.609298 2.937699 37 H 4.822161 2.755173 2.728330 4.586167 2.159837 38 H 6.860844 5.079874 4.649977 2.672741 3.404138 39 H 6.179324 5.874416 4.633323 2.675167 3.403464 40 H 3.774530 4.019693 2.683999 4.596738 2.149222 41 H 4.908728 7.154318 6.300321 9.778856 6.929038 42 H 7.651472 10.057419 9.635894 13.929418 10.624374 43 H 6.513412 8.760489 8.651400 13.601976 9.856114 44 H 3.364986 5.100285 4.956996 9.801762 6.065880 45 H 2.568524 3.917466 3.500337 8.041205 4.420181 46 H 2.772267 4.813580 4.207733 8.592665 5.106717 47 H 2.698953 4.504284 4.415967 9.460167 5.607751 48 H 3.440139 5.718226 5.414485 10.252846 6.540403 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399153 0.000000 24 C 2.786660 2.423855 1.398579 0.000000 25 C 2.412630 2.787748 2.408692 1.386188 0.000000 26 C 8.013342 9.053806 9.017409 7.926612 6.721361 27 C 8.694438 9.601448 9.366951 8.164380 7.085001 28 C 10.077665 10.985434 10.729349 9.507252 8.451398 29 C 10.826238 11.833656 11.705079 10.538905 9.401776 30 C 10.295044 11.402339 11.435792 10.363541 9.137788 31 C 8.936951 10.068075 10.160391 9.137875 7.880441 32 H 7.866769 8.298248 8.033312 7.295693 6.810127 33 H 9.035099 9.989358 10.047281 9.157537 8.112920 34 H 5.114291 5.997771 5.838579 4.730333 3.554238 35 H 6.792625 8.061670 8.388945 7.537115 6.164120 36 H 2.942417 4.260653 5.270329 5.276460 4.277069 37 H 1.084685 2.134242 3.386448 3.871067 3.400020 38 H 2.148070 1.083980 2.155243 3.405055 3.871690 39 H 3.870668 3.405187 2.154728 1.084021 2.148195 40 H 3.393448 3.871324 3.392269 2.143892 1.083594 41 H 8.259335 9.051482 8.684918 7.429799 6.452085 42 H 11.904662 12.901167 12.745101 11.559565 10.443978 43 H 11.017396 12.176842 12.294199 11.268766 10.010404 44 H 7.000580 8.155007 8.480630 7.729023 6.503560 45 H 5.335905 6.428331 6.731748 6.032398 4.856189 46 H 6.466332 7.451926 7.321362 6.158979 4.928266 47 H 6.815301 7.970004 8.110096 7.133915 5.819051 48 H 7.846069 8.947754 8.940606 7.825848 6.543790 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823776 2.428193 1.385288 0.000000 30 C 2.442392 2.786109 2.382127 1.390363 0.000000 31 C 1.394683 2.379187 2.721812 2.393473 1.384085 32 H 5.593521 5.534301 6.330410 7.105538 7.152786 33 H 3.019816 3.470039 3.845202 3.858354 3.447573 34 H 3.197813 3.606682 4.991588 5.875718 5.636234 35 H 2.754184 4.036324 4.995207 5.050259 4.094298 36 H 7.295981 8.321792 9.609462 10.027800 9.200227 37 H 8.305059 9.126347 10.494360 11.127873 10.472510 38 H 10.023835 10.615972 12.000499 12.818267 12.341280 39 H 8.158915 8.213293 9.504360 10.629314 10.594936 40 H 5.918675 6.168177 7.513303 8.513036 8.340017 41 H 2.144868 1.081635 2.146935 3.403002 3.867635 42 H 3.906733 3.403311 2.146104 1.083176 2.163145 43 H 3.409242 3.869080 3.379066 2.163220 1.083492 44 H 2.740173 3.975953 4.909016 4.966059 4.040679 45 H 3.460737 4.470279 5.690246 6.117323 5.424876 46 H 3.333234 3.681701 4.778961 5.486078 5.257838 47 H 4.013741 4.746807 5.674665 6.000331 5.437238 48 H 2.671035 3.207042 3.963319 4.282158 3.889784 31 32 33 34 35 31 C 0.000000 32 H 6.445862 0.000000 33 H 2.996475 4.159741 0.000000 34 H 4.437066 4.940158 4.869773 0.000000 35 H 2.818431 7.125876 4.747595 3.513613 0.000000 36 H 7.836509 8.765867 8.550669 5.269047 5.208821 37 H 9.093222 8.317974 9.210037 5.642283 6.802825 38 H 10.992912 9.038595 10.823480 7.017122 8.929188 39 H 9.444535 7.353380 9.433257 5.014765 8.076509 40 H 7.139915 6.469402 7.535169 2.781838 5.624314 41 H 3.366511 5.177363 4.033044 3.162764 4.519457 42 H 3.386874 7.870573 4.620495 6.928468 6.058376 43 H 2.134829 7.948814 3.989374 6.558153 4.566293 44 H 2.807670 5.157422 2.724641 3.622876 2.577291 45 H 4.108353 4.585954 3.808674 2.526630 3.065620 46 H 4.264114 7.361903 6.146397 2.675802 3.060784 47 H 4.441046 8.569685 6.762593 3.924957 2.517493 48 H 3.087242 7.837923 5.632223 3.766473 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338971 0.000000 38 H 4.728235 2.460332 0.000000 39 H 6.286941 4.955027 4.298859 0.000000 40 H 4.741837 4.295198 4.955274 2.475043 0.000000 41 H 8.230030 8.803052 10.088281 7.376172 5.490821 42 H 11.091926 12.211026 13.890089 11.609731 9.535711 43 H 9.704502 11.110606 13.083686 11.553001 9.254606 44 H 5.990938 6.998216 8.950589 8.256269 6.085272 45 H 4.823692 5.433652 7.239508 6.611114 4.565731 46 H 5.825000 6.905043 8.480435 6.379196 4.037550 47 H 5.396779 7.009222 8.906436 7.543344 5.144516 48 H 6.716263 8.127417 9.939403 8.087579 5.699695 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521461 0.000000 44 H 4.457468 5.962406 4.521240 0.000000 45 H 4.539043 7.172126 6.078898 1.773603 0.000000 46 H 3.520132 6.447670 6.092968 4.761707 4.400332 47 H 4.914559 6.921765 6.018922 4.921163 4.846943 48 H 3.562634 5.185004 4.589819 4.430070 4.750992 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773424 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329312 0.0729428 0.0654500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5959729046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5535230093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000034 -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000001670 -0.000000510 -0.000000971 2 9 -0.000001657 0.000000221 0.000001399 3 9 -0.000002430 0.000001320 0.000000979 4 8 -0.000001488 0.000001926 0.000004211 5 7 -0.000002465 -0.000005691 0.000002499 6 7 -0.000000692 0.000000053 0.000000981 7 7 -0.000001422 0.000001025 0.000003091 8 7 -0.000002354 -0.000002219 -0.000001151 9 7 -0.000001865 -0.000001404 -0.000002021 10 6 0.000000071 -0.000000042 -0.000003529 11 6 0.000004130 0.000000359 0.000001347 12 6 0.000003056 0.000000125 -0.000001012 13 6 0.000000884 0.000000207 0.000001507 14 6 0.000003251 0.000002559 0.000000884 15 6 -0.000002574 -0.000001103 -0.000000154 16 6 0.000000307 0.000001032 0.000002222 17 6 0.000000773 0.000000342 0.000000032 18 6 0.000002031 0.000000468 -0.000001557 19 6 0.000003091 -0.000002245 0.000000191 20 6 0.000000087 -0.000000962 -0.000000543 21 6 0.000001193 -0.000001594 -0.000002008 22 6 -0.000000388 -0.000001285 -0.000002902 23 6 -0.000000778 -0.000001766 0.000000161 24 6 -0.000003022 0.000000514 -0.000000898 25 6 -0.000000871 -0.000000597 0.000000240 26 6 0.000000348 0.000001550 -0.000001674 27 6 0.000000472 -0.000000203 -0.000000710 28 6 0.000000490 0.000001400 -0.000001342 29 6 0.000001112 0.000000841 -0.000000113 30 6 0.000000853 0.000000797 0.000000147 31 6 0.000000710 0.000001961 -0.000000282 32 1 0.000000534 -0.000000703 0.000000368 33 1 0.000000948 0.000000255 -0.000000199 34 1 0.000001456 0.000000183 -0.000000123 35 1 -0.000001131 0.000002040 0.000000143 36 1 0.000000310 -0.000000367 0.000000258 37 1 -0.000000500 -0.000000123 -0.000000449 38 1 0.000000657 -0.000001688 -0.000000364 39 1 0.000000127 -0.000001203 -0.000000328 40 1 -0.000000534 -0.000000011 -0.000000483 41 1 -0.000000563 0.000001381 0.000000154 42 1 0.000000242 0.000001102 0.000001095 43 1 -0.000000425 0.000001439 0.000000987 44 1 -0.000000837 -0.000000354 0.000000550 45 1 0.000001290 -0.000000186 0.000000576 46 1 -0.000000206 0.000001139 -0.000000488 47 1 -0.000000458 -0.000000223 -0.000000545 48 1 -0.000000095 0.000000235 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005691 RMS 0.000001447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004099 RMS 0.000001019 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 6.59D-10 DEPred=-7.57D-11 R=-8.70D+00 Trust test=-8.70D+00 RLast= 2.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00005 0.00058 0.00250 0.00402 0.00472 Eigenvalues --- 0.00686 0.01016 0.01203 0.01389 0.01553 Eigenvalues --- 0.01767 0.01828 0.01925 0.02020 0.02058 Eigenvalues --- 0.02134 0.02153 0.02162 0.02176 0.02199 Eigenvalues --- 0.02211 0.02218 0.02235 0.02246 0.02260 Eigenvalues --- 0.02284 0.02327 0.02346 0.02405 0.02451 Eigenvalues --- 0.02487 0.02728 0.03274 0.04114 0.04383 Eigenvalues --- 0.04735 0.05095 0.05176 0.05561 0.05619 Eigenvalues --- 0.05671 0.05897 0.06040 0.06388 0.07140 Eigenvalues --- 0.07913 0.08182 0.08901 0.09636 0.12284 Eigenvalues --- 0.13604 0.14207 0.14887 0.15259 0.15697 Eigenvalues --- 0.15807 0.15895 0.15995 0.16000 0.16007 Eigenvalues --- 0.16016 0.16035 0.16094 0.16682 0.17473 Eigenvalues --- 0.18239 0.19176 0.20617 0.21400 0.21574 Eigenvalues --- 0.22033 0.22380 0.22705 0.22939 0.23228 Eigenvalues --- 0.23954 0.24022 0.24438 0.24673 0.24831 Eigenvalues --- 0.25064 0.25332 0.25686 0.27035 0.27629 Eigenvalues --- 0.28119 0.28591 0.29263 0.29738 0.30497 Eigenvalues --- 0.31936 0.33443 0.34251 0.34299 0.34556 Eigenvalues --- 0.34632 0.34745 0.34828 0.35198 0.35418 Eigenvalues --- 0.35498 0.35518 0.35533 0.35596 0.35613 Eigenvalues --- 0.35712 0.36002 0.36285 0.36550 0.37499 Eigenvalues --- 0.38534 0.39423 0.39556 0.41457 0.42374 Eigenvalues --- 0.42610 0.43291 0.44565 0.45873 0.46007 Eigenvalues --- 0.46374 0.46740 0.47225 0.47606 0.47811 Eigenvalues --- 0.48405 0.49025 0.50067 0.50994 0.52398 Eigenvalues --- 0.52768 0.53171 0.54904 0.55676 0.59348 Eigenvalues --- 0.63271 0.65696 1.28196 Eigenvalue 1 is 5.42D-05 Eigenvector: D76 D75 D74 D5 D7 1 -0.38329 -0.31983 -0.27232 -0.23515 -0.22461 D6 D73 D12 D22 D70 1 -0.21321 -0.20886 -0.17200 -0.14539 0.13871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-4.98868860D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03795 0.21269 0.01552 0.43543 0.29841 Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24841 0.00000 0.00000 0.00000 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 -0.00001 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 -0.00001 0.00000 -0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 -0.00001 2.46014 R14 2.60673 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93608 0.00000 -0.00001 0.00000 -0.00001 2.93606 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90146 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 0.00000 0.00000 -0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 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0.00001 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-7.441571D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925157 6.666751 2 9 0 -2.032085 10.800169 2.837386 3 9 0 2.387637 9.510129 -0.021459 4 8 0 1.075916 8.398686 4.442609 5 7 0 1.120329 11.153814 5.092951 6 7 0 2.125809 10.890926 5.957489 7 7 0 2.739717 12.499703 4.489638 8 7 0 -0.505166 7.357787 6.483465 9 7 0 3.779323 4.284823 11.994639 10 6 0 3.068377 11.722558 5.555534 11 6 0 1.508190 12.107781 4.225962 12 6 0 -0.107252 10.392669 5.135221 13 6 0 -0.066056 9.168015 4.179970 14 6 0 -1.360497 8.308927 4.362930 15 6 0 -1.357675 7.090944 3.428090 16 6 0 -1.491120 7.853072 5.792520 17 6 0 -2.205369 7.240696 8.035372 18 6 0 -0.886394 7.012496 7.763402 19 6 0 2.993015 4.750037 11.280907 20 6 0 0.113066 6.438009 8.683197 21 6 0 -0.104034 6.415769 10.065684 22 6 0 0.834629 5.860892 10.920556 23 6 0 2.016607 5.324474 10.398242 24 6 0 2.249140 5.351213 9.019389 25 6 0 1.301610 5.904898 8.172553 26 6 0 0.048618 9.657477 2.738926 27 6 0 1.174553 9.344555 1.979869 28 6 0 1.292228 9.826367 0.686063 29 6 0 0.322381 10.622778 0.099424 30 6 0 -0.806465 10.941948 0.845713 31 6 0 -0.921977 10.458238 2.137368 32 1 0 4.026195 11.775204 6.052806 33 1 0 0.868622 12.478530 3.437762 34 1 0 0.945599 7.984805 5.312576 35 1 0 -2.220456 8.939506 4.125043 36 1 0 -2.753218 7.027909 8.941047 37 1 0 -1.004625 6.851813 10.484425 38 1 0 0.662289 5.848896 11.990682 39 1 0 3.167253 4.937594 8.618026 40 1 0 1.476115 5.923187 7.103261 41 1 0 1.956076 8.733249 2.410518 42 1 0 0.450913 10.983000 -0.913980 43 1 0 -1.596974 11.561132 0.438696 44 1 0 -0.943547 11.046090 4.882752 45 1 0 -0.223641 10.055646 6.165885 46 1 0 -0.469840 6.482162 3.610067 47 1 0 -2.246581 6.478263 3.596296 48 1 0 -1.352091 7.411012 2.383737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883081 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657317 4.243057 4.783704 0.000000 5 N 5.457439 3.892346 5.519508 2.831192 0.000000 6 N 5.954419 5.199169 6.141903 3.099741 1.351859 7 N 7.647149 5.328081 5.423239 4.425922 2.190393 8 N 2.553920 5.241695 7.437400 2.783592 4.357246 9 N 9.351043 12.652173 13.176769 9.014735 10.093889 10 C 7.234704 5.852678 6.038303 4.031951 2.081428 11 C 6.608488 4.021385 5.055869 3.740479 1.346164 12 C 4.090948 3.025076 5.796094 2.419828 1.445020 13 C 4.033549 2.886474 4.877465 1.401765 2.486854 14 C 2.846980 2.997433 5.891882 2.439367 3.844582 15 C 3.720814 3.816034 5.637306 2.943094 5.041744 16 C 1.735412 4.208425 7.182823 2.951208 4.266610 17 C 1.718989 6.302296 9.547700 5.001572 5.918666 18 C 2.540569 6.318600 8.806902 4.098762 5.320598 19 C 8.194540 11.539011 12.278781 7.984375 9.099787 20 C 3.987160 7.602869 9.506979 4.770107 6.011927 21 C 4.706507 8.671138 10.841307 6.078093 6.976834 22 C 6.080498 9.897078 11.638577 6.961496 7.877667 23 C 6.763045 10.175544 11.235104 6.767958 7.932883 24 C 6.292303 9.286397 9.952523 5.622319 7.096570 25 C 4.975342 7.971274 9.017704 4.492483 6.088344 26 C 5.258602 2.375871 3.621111 2.354237 2.988147 27 C 6.427492 3.624455 2.346125 2.639978 3.601061 28 C 7.596575 4.077688 1.341833 4.024512 4.605685 29 C 7.833834 3.615441 2.349018 4.937373 5.084686 30 C 6.909908 2.342863 3.606159 4.790532 4.668667 31 C 5.585908 1.356201 4.063618 3.680688 3.659278 32 H 8.025328 6.927653 6.686714 4.764216 3.122740 33 H 6.785061 3.404622 4.804688 4.206878 2.134920 34 H 4.161078 4.787425 5.732191 0.972174 3.181412 35 H 2.842374 2.270597 6.225240 3.355503 4.123209 36 H 2.456184 7.211425 10.626209 6.064424 6.843632 37 H 4.434242 8.667317 11.355514 6.574573 7.217384 38 H 6.781109 10.749771 12.675685 7.977840 8.713819 39 H 7.115225 9.737489 9.805946 5.812655 7.433535 40 H 4.912363 7.368182 8.028615 3.656135 5.614925 41 H 6.574000 4.512184 2.589266 2.239644 3.708511 42 H 8.868343 4.502383 2.591688 5.980163 6.046529 43 H 7.344750 2.553840 4.505050 5.759924 5.404788 44 H 4.135789 2.330003 6.124317 3.358676 2.077348 45 H 3.526238 3.860530 6.737922 2.721038 2.040445 46 H 4.215359 4.656483 5.524649 2.599144 5.152855 47 H 3.474428 4.393271 6.614858 3.929791 5.952885 48 H 4.613721 3.486341 4.916993 3.333117 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436412 6.398743 0.000000 9 N 9.100653 11.175423 7.627122 0.000000 10 C 1.319702 1.359451 5.716860 9.863438 0.000000 11 C 2.204625 1.319010 5.631373 11.256511 2.085747 12 C 2.431243 3.600222 3.344639 9.973107 3.468412 13 C 3.306397 4.366738 2.962403 9.985067 4.271128 14 C 4.622084 5.864334 2.476474 10.042616 5.717526 15 C 5.742158 6.868055 3.183283 10.375395 6.750393 16 C 4.726303 6.417839 1.301852 8.886859 5.984822 17 C 6.033314 8.042590 2.304955 7.760767 7.351808 18 C 5.232294 7.346812 1.379420 6.863853 6.534491 19 C 8.173210 10.307416 6.484835 1.159361 9.022285 20 C 5.595453 7.824920 2.463133 5.389184 6.814881 21 C 6.471205 8.728887 3.725667 4.831383 7.652950 22 C 7.183344 9.437154 4.870680 3.508399 8.254224 23 C 7.121629 9.323004 5.081258 2.595482 8.092806 24 C 6.330787 8.477041 4.247758 3.511518 7.298183 25 C 5.517816 7.689179 2.868509 4.834464 6.619322 26 C 4.024334 4.287803 4.429089 11.333658 4.617010 27 C 4.372369 4.324771 5.201065 11.518739 4.693277 28 C 5.442065 4.869203 6.552433 12.836598 5.519239 29 C 6.135241 5.351667 7.218101 13.914606 6.206380 30 C 5.893308 5.317913 6.687394 13.771177 6.148672 31 C 4.906072 4.807157 5.354912 12.545082 5.404192 32 H 2.098214 2.150213 6.342892 9.564106 1.080494 33 H 3.232650 2.146599 6.114378 12.199556 3.145692 34 H 3.202240 4.927513 1.966940 8.146768 4.305346 35 H 5.104499 6.116474 3.317561 10.935902 6.145196 36 H 6.901407 8.940241 3.346979 7.715117 8.209287 37 H 6.826946 9.047443 4.063637 5.635277 8.037877 38 H 7.997711 10.237900 5.828305 3.487440 9.038821 39 H 6.603425 8.626231 4.888798 3.493173 7.444754 40 H 5.139389 7.188760 2.523429 5.649300 6.209948 41 H 4.155163 4.372986 4.953636 10.722318 4.479320 42 H 7.073248 6.061197 8.293277 14.918993 7.018025 43 H 6.690692 6.008156 7.443076 14.676139 6.926297 44 H 3.255776 3.979192 4.044507 10.890324 4.123807 45 H 2.502206 4.191027 2.731036 9.126910 3.740121 46 H 5.628941 6.876460 3.004061 9.653224 6.615555 47 H 6.645646 7.868861 3.484513 10.566687 7.719457 48 H 6.080895 6.860939 4.186631 11.334633 6.941920 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553698 0.000000 14 C 4.762291 2.551281 1.564316 0.000000 15 C 5.832533 3.921638 2.558873 1.535388 0.000000 16 C 5.436222 2.965921 2.521944 1.506185 2.487805 17 C 7.210453 4.769476 4.812000 3.916856 4.687010 18 C 6.649018 4.352007 4.261479 3.669975 4.361558 19 C 10.301134 8.900585 8.905041 8.914997 9.277666 20 C 7.345722 5.317519 5.269162 4.933196 5.495957 21 C 8.312678 6.334446 6.497532 6.138741 6.788602 22 C 9.181225 7.409065 7.561997 7.335796 7.902928 23 C 9.185248 7.608992 7.601132 7.532382 7.942872 24 C 8.317281 6.786429 6.583926 6.592432 6.877383 25 C 7.354863 5.599140 5.334713 5.232532 5.566725 26 C 3.216460 2.511381 1.526215 2.538028 3.006610 27 C 3.576544 3.563399 2.531940 3.630149 3.686229 28 C 4.216916 4.698324 3.806015 4.781101 4.692892 29 C 4.543093 5.059327 4.349492 5.134537 5.135802 30 C 4.259446 4.380694 3.848677 4.428382 4.669340 31 C 3.604016 3.107282 2.563104 3.124894 3.632419 32 H 3.128628 4.454071 5.201102 6.624742 7.603781 33 H 1.080631 2.860859 3.519092 4.817728 5.829458 34 H 4.300717 2.633962 1.925156 2.514947 3.107305 35 H 4.893971 2.756406 2.167181 1.092588 2.155763 36 H 8.136137 5.727744 5.871009 4.953769 5.687196 37 H 8.550309 6.477416 6.781729 6.302580 7.069207 38 H 10.008999 8.260472 8.517878 8.265955 8.884870 39 H 8.570548 7.253285 6.931601 7.069105 7.214383 40 H 6.821222 5.133858 4.631720 4.609505 4.785488 41 H 3.857966 3.799342 2.721948 3.871901 3.835827 42 H 5.366747 6.103513 5.432288 6.186893 6.105134 43 H 4.927906 5.063786 4.697643 5.102193 5.382966 44 H 2.751287 1.090912 2.188848 2.817112 4.234468 45 H 3.312672 1.090596 2.180958 2.755742 4.191779 46 H 5.994958 4.213031 2.775183 2.167290 1.091780 47 H 6.796047 4.718855 3.511429 2.173524 1.092623 48 H 5.799538 4.243886 2.822658 2.173368 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226351 1.365920 0.000000 19 C 7.736840 6.615140 5.704505 0.000000 20 C 3.596085 2.537542 1.474780 4.229829 0.000000 21 C 4.716967 3.036162 2.503732 3.720637 1.399606 22 C 5.972826 4.412452 3.775677 2.454074 2.420639 23 C 6.317486 5.203858 4.268397 1.436123 2.793709 24 C 5.537285 4.937721 3.764165 2.455449 2.420117 25 C 4.154429 3.755273 2.486270 3.722421 1.399143 26 C 3.866666 6.242887 5.754610 10.281921 6.760436 27 C 4.885349 7.247014 6.567743 10.532128 7.383046 28 C 6.141402 8.539978 7.921679 11.870659 8.765019 29 C 6.585697 8.989287 8.557560 12.909181 9.551820 30 C 5.872036 8.206546 7.956218 12.714916 9.086097 31 C 4.524483 6.840039 6.597474 11.468001 7.751221 32 H 6.774336 7.957683 7.052876 8.817794 7.121600 33 H 5.701590 7.617241 7.188100 11.214169 8.035755 34 H 2.487027 4.230357 3.210628 7.090601 3.800892 35 H 2.119610 4.263433 4.327903 9.794811 5.699086 36 H 3.490989 1.079659 2.207287 6.609299 2.937695 37 H 4.822154 2.755154 2.728326 4.586172 2.159835 38 H 6.860838 5.079866 4.649976 2.672743 3.404138 39 H 6.179315 5.874421 4.633319 2.675158 3.403461 40 H 3.774517 4.019699 2.683995 4.596738 2.149219 41 H 4.908748 7.154322 6.300317 9.778805 6.929020 42 H 7.651475 10.057414 9.635883 13.929372 10.624354 43 H 6.513397 8.760468 8.651377 13.601932 9.856085 44 H 3.364948 5.100218 4.956943 9.801693 6.065824 45 H 2.568509 3.917419 3.500295 8.041133 4.420128 46 H 2.772275 4.813602 4.207726 8.592637 5.106699 47 H 2.698929 4.504265 4.415913 9.460094 5.607683 48 H 3.440138 5.718223 5.414470 10.252823 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787746 2.408693 1.386186 0.000000 26 C 8.013324 9.053781 9.017374 7.926565 6.721320 27 C 8.694422 9.601424 9.366916 8.164335 7.084965 28 C 10.077649 10.985410 10.729315 9.507208 8.451364 29 C 10.826223 11.833633 11.705046 10.538861 9.401739 30 C 10.295026 11.402315 11.435758 10.363494 9.137748 31 C 8.936933 10.068051 10.160357 9.137828 7.880400 32 H 7.866735 8.298203 8.033255 7.295629 6.810079 33 H 9.035070 9.989320 10.047223 9.157459 8.112852 34 H 5.114259 5.997730 5.838530 4.730274 3.554185 35 H 6.792621 8.061663 8.388932 7.537092 6.164100 36 H 2.942397 4.260638 5.270326 5.276460 4.277074 37 H 1.084686 2.134243 3.386448 3.871062 3.400017 38 H 2.148072 1.083981 2.155240 3.405050 3.871689 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143891 1.083593 41 H 8.259318 9.051455 8.684881 7.429753 6.452050 42 H 11.904645 12.901142 12.745065 11.559518 10.443940 43 H 11.017374 12.176815 12.294162 11.268717 10.010360 44 H 7.000531 8.154953 8.480568 7.728948 6.503489 45 H 5.335864 6.428281 6.731682 6.032315 4.856111 46 H 6.466313 7.451903 7.321337 6.158950 4.928240 47 H 6.815232 7.969930 8.110023 7.133841 5.818981 48 H 7.846048 8.947732 8.940585 7.825824 6.543768 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428194 1.385287 0.000000 30 C 2.442393 2.786109 2.382125 1.390363 0.000000 31 C 1.394685 2.379188 2.721811 2.393474 1.384085 32 H 5.593540 5.534324 6.330441 7.105567 7.152813 33 H 3.019788 3.469992 3.845161 3.858328 3.447567 34 H 3.197824 3.606698 4.991605 5.875734 5.636247 35 H 2.754179 4.036325 4.995203 5.050251 4.094282 36 H 7.295973 8.321792 9.609462 10.027796 9.200216 37 H 8.305048 9.126338 10.494351 11.127864 10.472499 38 H 10.023815 10.615951 12.000480 12.818249 12.341262 39 H 8.158860 8.213239 9.504307 10.629261 10.594883 40 H 5.918622 6.168131 7.513259 8.512989 8.339966 41 H 2.144865 1.081634 2.146939 3.403004 3.867634 42 H 3.906734 3.403310 2.146101 1.083175 2.163146 43 H 3.409242 3.869081 3.379066 2.163223 1.083493 44 H 2.740188 3.975965 4.909034 4.966085 4.040708 45 H 3.460739 4.470272 5.690245 6.117330 5.424891 46 H 3.333214 3.681693 4.778953 5.486067 5.257819 47 H 4.013780 4.746854 5.674718 6.000391 5.437290 48 H 2.671095 3.207120 3.963389 4.282217 3.889824 31 32 33 34 35 31 C 0.000000 32 H 6.445887 0.000000 33 H 2.996473 4.159735 0.000000 34 H 4.437077 4.940155 4.869745 0.000000 35 H 2.818412 7.125876 4.747573 3.513629 0.000000 36 H 7.836494 8.765796 8.550623 5.269032 5.208832 37 H 9.093211 8.317943 9.210020 5.642258 6.802826 38 H 10.992894 9.038548 10.823450 7.017085 8.929186 39 H 9.444482 7.353301 9.433163 5.014703 8.076484 40 H 7.139862 6.469348 7.535082 2.781775 5.624286 41 H 3.366510 5.177368 4.032979 3.162779 4.519464 42 H 3.386875 7.870600 4.620470 6.928483 6.058369 43 H 2.134826 7.948842 3.989383 6.558162 4.566268 44 H 2.807698 5.157419 2.724673 3.622856 2.577269 45 H 4.108370 4.585932 3.808683 2.526587 3.065628 46 H 4.264089 7.361902 6.146349 2.675806 3.060784 47 H 4.441086 8.569699 6.762605 3.924959 2.517533 48 H 3.087277 7.837997 5.632253 3.766525 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728217 2.460337 0.000000 39 H 6.286949 4.955022 4.298851 0.000000 40 H 4.741848 4.295193 4.955272 2.475046 0.000000 41 H 8.230033 8.803041 10.088256 7.376117 5.490778 42 H 11.091923 12.211016 13.890068 11.609676 9.535664 43 H 9.704483 11.110591 13.083665 11.552945 9.254551 44 H 5.990863 6.998173 8.950541 8.256189 6.085191 45 H 4.823637 5.433624 7.239466 6.611022 4.565639 46 H 5.825032 6.905029 8.480415 6.379168 4.037523 47 H 5.396772 7.009159 8.906365 7.543277 5.144451 48 H 6.716267 8.127397 9.939383 8.087560 5.699673 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457464 5.962433 4.521269 0.000000 45 H 4.539018 7.172133 6.078917 1.773605 0.000000 46 H 3.520139 6.447661 6.092944 4.761676 4.400296 47 H 4.914607 6.921829 6.018969 4.921169 4.846931 48 H 3.562723 5.185060 4.589841 4.430098 4.751014 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989806085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565306323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000023 0.000004 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2744 2728. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1619 1402. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000545 -0.000000140 0.000000077 2 9 0.000000125 0.000000928 0.000000944 3 9 -0.000000472 0.000001053 0.000000381 4 8 -0.000000499 0.000000136 -0.000000359 5 7 0.000000831 0.000000102 0.000000716 6 7 -0.000000958 0.000000545 0.000000323 7 7 0.000000179 0.000001198 0.000000827 8 7 0.000000683 -0.000000171 -0.000000116 9 7 -0.000000039 -0.000001991 -0.000000949 10 6 0.000001228 -0.000001756 0.000000368 11 6 0.000000478 -0.000000682 0.000000532 12 6 0.000000220 0.000000660 0.000000415 13 6 0.000000485 -0.000000061 -0.000000616 14 6 -0.000000558 0.000000139 -0.000000251 15 6 0.000000428 0.000000574 -0.000000213 16 6 -0.000000396 0.000000898 -0.000000939 17 6 0.000000057 -0.000000171 -0.000000196 18 6 -0.000000860 -0.000000308 0.000000602 19 6 -0.000000218 -0.000001636 -0.000000974 20 6 0.000000073 -0.000000724 -0.000000404 21 6 0.000000044 -0.000000842 -0.000000523 22 6 0.000000121 -0.000001254 -0.000000559 23 6 -0.000000183 -0.000001188 -0.000000889 24 6 0.000000270 -0.000001268 -0.000000400 25 6 -0.000000809 -0.000000447 -0.000000411 26 6 -0.000000642 0.000000529 0.000000275 27 6 -0.000000437 0.000000962 0.000000252 28 6 0.000000416 0.000000789 -0.000000233 29 6 -0.000000180 0.000001055 0.000000936 30 6 0.000000048 0.000001228 0.000000250 31 6 0.000000471 0.000000548 0.000000712 32 1 0.000000609 -0.000000571 0.000000564 33 1 0.000000340 0.000000250 0.000001021 34 1 0.000000012 -0.000000332 0.000000529 35 1 0.000000064 0.000000708 0.000000255 36 1 0.000000094 -0.000000281 -0.000000515 37 1 0.000000084 -0.000000966 -0.000000396 38 1 0.000000075 -0.000001513 -0.000000740 39 1 -0.000000422 -0.000001038 -0.000000901 40 1 -0.000000308 -0.000000476 -0.000000952 41 1 -0.000000093 0.000000338 -0.000000179 42 1 -0.000000039 0.000001317 0.000000440 43 1 0.000000208 0.000001280 0.000000726 44 1 0.000000248 0.000000383 0.000000635 45 1 0.000000365 -0.000000182 0.000000399 46 1 -0.000000648 0.000000526 -0.000000417 47 1 -0.000000661 0.000000717 -0.000000137 48 1 -0.000000380 0.000001137 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001991 RMS 0.000000667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000840 RMS 0.000000219 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -5.90D-10 DEPred=-7.44D-10 R= 7.93D-01 Trust test= 7.93D-01 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00013 0.00266 0.00377 0.00557 0.00659 Eigenvalues --- 0.00866 0.01193 0.01328 0.01571 0.01589 Eigenvalues --- 0.01801 0.01824 0.01967 0.02000 0.02135 Eigenvalues --- 0.02141 0.02155 0.02173 0.02176 0.02196 Eigenvalues --- 0.02210 0.02224 0.02235 0.02249 0.02264 Eigenvalues --- 0.02276 0.02300 0.02317 0.02426 0.02506 Eigenvalues --- 0.02525 0.03337 0.03567 0.04329 0.04718 Eigenvalues --- 0.05133 0.05303 0.05382 0.05586 0.05615 Eigenvalues --- 0.05912 0.06143 0.06546 0.06707 0.07852 Eigenvalues --- 0.08255 0.08667 0.09073 0.09533 0.12425 Eigenvalues --- 0.13588 0.14719 0.15062 0.15520 0.15782 Eigenvalues --- 0.15840 0.15896 0.15993 0.16002 0.16014 Eigenvalues --- 0.16020 0.16035 0.16088 0.16827 0.17743 Eigenvalues --- 0.18563 0.20179 0.20910 0.21354 0.21801 Eigenvalues --- 0.22177 0.22492 0.22819 0.22899 0.23061 Eigenvalues --- 0.23847 0.24010 0.24595 0.24731 0.24892 Eigenvalues --- 0.25081 0.25254 0.25616 0.27388 0.27979 Eigenvalues --- 0.28513 0.28860 0.29478 0.30479 0.30677 Eigenvalues --- 0.32677 0.33620 0.34281 0.34444 0.34620 Eigenvalues --- 0.34686 0.34747 0.34861 0.35258 0.35430 Eigenvalues --- 0.35505 0.35534 0.35553 0.35602 0.35708 Eigenvalues --- 0.35790 0.36049 0.36500 0.36820 0.37315 Eigenvalues --- 0.38733 0.39246 0.39981 0.42525 0.42798 Eigenvalues --- 0.43259 0.43625 0.45106 0.45898 0.46155 Eigenvalues --- 0.46444 0.47077 0.47224 0.47796 0.47925 Eigenvalues --- 0.48343 0.49161 0.50574 0.51492 0.52802 Eigenvalues --- 0.53087 0.53739 0.55028 0.56095 0.59550 Eigenvalues --- 0.63290 0.67179 1.28166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.39588430D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.00961 0.04155 0.58593 0.01493 0.34799 Iteration 1 RMS(Cart)= 0.00007644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10681 0.00000 0.00000 0.00000 -0.00001 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 -0.00001 -0.00001 1.95884 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 -0.00001 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85572 0.00000 0.00000 -0.00001 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A19 1.91802 0.00000 0.00000 -0.00001 -0.00001 1.91801 A20 1.89863 0.00000 0.00000 0.00001 0.00001 1.89864 A21 1.91665 0.00000 0.00000 -0.00001 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0.00002 0.00001 3.05056 D32 -1.11675 0.00000 -0.00001 0.00002 0.00001 -1.11674 D33 3.05486 0.00000 -0.00001 0.00004 0.00003 3.05490 D34 -1.10339 0.00000 -0.00001 0.00004 0.00003 -1.10336 D35 1.01250 0.00000 -0.00001 0.00004 0.00003 1.01252 D36 -1.13294 0.00000 -0.00001 0.00005 0.00004 -1.13290 D37 0.99199 0.00000 -0.00001 0.00004 0.00004 0.99203 D38 3.10788 0.00000 -0.00001 0.00004 0.00003 3.10791 D39 -1.02884 0.00000 0.00000 0.00001 0.00001 -1.02883 D40 1.10300 0.00000 0.00000 0.00001 0.00001 1.10301 D41 -3.11761 0.00000 0.00000 0.00001 0.00001 -3.11760 D42 3.13694 0.00000 0.00000 0.00002 0.00002 3.13696 D43 -1.01440 0.00000 0.00000 0.00002 0.00002 -1.01438 D44 1.04817 0.00000 0.00000 0.00003 0.00002 1.04819 D45 1.03324 0.00000 0.00000 0.00001 0.00001 1.03325 D46 -3.11811 0.00000 0.00000 0.00001 0.00002 -3.11809 D47 -1.05554 0.00000 0.00000 0.00002 0.00002 -1.05552 D48 -0.03567 0.00000 0.00000 0.00005 0.00005 -0.03562 D49 -3.14105 0.00000 0.00000 0.00003 0.00003 -3.14102 D50 2.03797 0.00000 0.00000 0.00004 0.00004 2.03802 D51 -1.06741 0.00000 0.00000 0.00003 0.00003 -1.06738 D52 -2.13561 0.00000 0.00000 0.00005 0.00005 -2.13556 D53 1.04219 0.00000 0.00000 0.00003 0.00003 1.04222 D54 1.00219 0.00000 0.00001 0.00000 0.00001 1.00220 D55 3.10024 0.00000 0.00001 0.00000 0.00001 3.10025 D56 -1.08982 0.00000 0.00000 0.00000 0.00001 -1.08982 D57 -1.13643 0.00000 0.00001 0.00001 0.00001 -1.13641 D58 0.96163 0.00000 0.00001 0.00000 0.00001 0.96164 D59 3.05475 0.00000 0.00001 0.00000 0.00001 3.05476 D60 3.07975 0.00000 0.00001 0.00000 0.00001 3.07976 D61 -1.10538 0.00000 0.00001 0.00000 0.00001 -1.10537 D62 0.98774 0.00000 0.00000 0.00000 0.00001 0.98775 D63 2.36329 0.00000 -0.00001 0.00000 -0.00001 2.36328 D64 -0.79130 0.00000 -0.00001 0.00001 0.00000 -0.79129 D65 -1.77246 0.00000 -0.00001 0.00000 -0.00001 -1.77247 D66 1.35613 0.00000 -0.00001 0.00001 0.00000 1.35613 D67 0.30343 0.00000 -0.00001 0.00000 -0.00001 0.30342 D68 -2.85117 0.00000 -0.00001 0.00001 0.00001 -2.85116 D69 -0.01440 0.00000 0.00000 -0.00002 -0.00002 -0.01442 D70 3.13976 0.00000 0.00001 -0.00002 -0.00002 3.13974 D71 3.10201 0.00000 0.00000 0.00000 -0.00001 3.10201 D72 -0.02702 0.00000 0.00000 -0.00001 -0.00001 -0.02702 D73 2.82940 0.00000 0.00000 -0.00010 -0.00010 2.82931 D74 -0.31147 0.00000 0.00000 -0.00009 -0.00009 -0.31156 D75 -0.32532 0.00000 -0.00001 -0.00009 -0.00010 -0.32542 D76 2.81699 0.00000 -0.00001 -0.00009 -0.00009 2.81689 D77 3.12944 0.00000 0.00000 0.00001 0.00000 3.12945 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 -0.00001 0.00000 -3.13304 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 -0.00001 -0.00001 3.13868 D87 -3.11393 0.00000 0.00000 0.00001 0.00000 -3.11392 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 -0.00001 -0.00001 3.14009 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00864 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D94 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00555 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13654 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 -0.00001 -0.00001 -3.10664 D102 0.02492 0.00000 0.00000 -0.00001 0.00000 0.02492 D103 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D104 3.13225 0.00000 0.00000 0.00001 0.00001 3.13226 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02619 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 -0.00001 -0.00001 -3.13263 D108 -0.00184 0.00000 0.00000 -0.00001 -0.00001 -0.00185 D109 3.14068 0.00000 0.00000 0.00001 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D114 -0.00109 0.00000 0.00000 -0.00001 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 -0.00001 -0.00001 -0.00147 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00001 0.00001 3.13232 D122 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D123 -0.00869 0.00000 0.00000 0.00001 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00001 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000375 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-6.037495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988496 7.925137 6.666725 2 9 0 -2.032056 10.800237 2.837442 3 9 0 2.387559 9.510089 -0.021520 4 8 0 1.075929 8.398679 4.442588 5 7 0 1.120340 11.153793 5.092968 6 7 0 2.125767 10.890995 5.957589 7 7 0 2.739715 12.499703 4.489677 8 7 0 -0.505147 7.357771 6.483440 9 7 0 3.779313 4.284885 11.994674 10 6 0 3.068339 11.722622 5.555632 11 6 0 1.508223 12.107716 4.225940 12 6 0 -0.107236 10.392637 5.135244 13 6 0 -0.066044 9.168005 4.179962 14 6 0 -1.360483 8.308910 4.362910 15 6 0 -1.357648 7.090935 3.428061 16 6 0 -1.491108 7.853050 5.792495 17 6 0 -2.205359 7.240659 8.035340 18 6 0 -0.886381 7.012476 7.763374 19 6 0 2.993003 4.750084 11.280934 20 6 0 0.113074 6.437999 8.683177 21 6 0 -0.103995 6.415865 10.065669 22 6 0 0.834662 5.861004 10.920557 23 6 0 2.016601 5.324496 10.398252 24 6 0 2.249103 5.351126 9.019393 25 6 0 1.301579 5.904797 8.172541 26 6 0 0.048615 9.657489 2.738925 27 6 0 1.174519 9.344537 1.979837 28 6 0 1.292183 9.826360 0.686032 29 6 0 0.322349 10.622815 0.099430 30 6 0 -0.806471 10.942010 0.845748 31 6 0 -0.921971 10.458285 2.137397 32 1 0 4.026123 11.775333 6.052964 33 1 0 0.868693 12.478386 3.437672 34 1 0 0.945596 7.984745 5.312528 35 1 0 -2.220444 8.939486 4.125021 36 1 0 -2.753213 7.027861 8.941009 37 1 0 -1.004557 6.851984 10.484398 38 1 0 0.662348 5.849095 11.990688 39 1 0 3.167184 4.937435 8.618036 40 1 0 1.476059 5.923005 7.103242 41 1 0 1.956030 8.733194 2.410456 42 1 0 0.450868 10.983047 -0.913972 43 1 0 -1.596967 11.561225 0.438754 44 1 0 -0.943549 11.046055 4.882825 45 1 0 -0.223582 10.055574 6.165900 46 1 0 -0.469818 6.482149 3.610043 47 1 0 -2.246559 6.478255 3.596253 48 1 0 -1.352053 7.411015 2.383711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726205 5.419515 0.000000 4 O 4.657314 4.243058 4.783708 0.000000 5 N 5.457423 3.892301 5.519565 2.831187 0.000000 6 N 5.954399 5.199139 6.142082 3.099842 1.351856 7 N 7.647130 5.328027 5.423348 4.425923 2.190390 8 N 2.553922 5.241691 7.437387 2.783589 4.357224 9 N 9.351027 12.652143 13.176822 9.014743 10.093838 10 C 7.234685 5.852640 6.038492 4.032017 2.081424 11 C 6.608471 4.021319 5.055869 3.740423 1.346165 12 C 4.090923 3.025056 5.796129 2.419818 1.445023 13 C 4.033539 2.886476 4.877462 1.401762 2.486854 14 C 2.846976 2.997461 5.891848 2.439366 3.844584 15 C 3.720820 3.816095 5.637242 2.943087 5.041742 16 C 1.735409 4.208429 7.182799 2.951210 4.266604 17 C 1.718988 6.302283 9.547680 5.001572 5.918652 18 C 2.540566 6.318584 8.806891 4.098761 5.320574 19 C 8.194523 11.538983 12.278830 7.984385 9.099740 20 C 3.987153 7.602849 9.506985 4.770110 6.011896 21 C 4.706492 8.671067 10.841284 6.078060 6.976727 22 C 6.080482 9.897012 11.638572 6.961471 7.877564 23 C 6.763033 10.175520 11.235143 6.767968 7.932844 24 C 6.292298 9.286423 9.952600 5.622372 7.096609 25 C 4.975338 7.971307 9.017766 4.492540 6.088396 26 C 5.258583 2.375873 3.621111 2.354239 2.988150 27 C 6.427466 3.624456 2.346125 2.639983 3.601102 28 C 7.596548 4.077691 1.341830 4.024519 4.605724 29 C 7.833806 3.615441 2.349017 4.937376 5.084698 30 C 6.909887 2.342863 3.606158 4.790534 4.668654 31 C 5.585891 1.356202 4.063618 3.680691 3.659258 32 H 8.025309 6.927621 6.686970 4.764320 3.122735 33 H 6.785040 3.404528 4.804555 4.206758 2.134919 34 H 4.161067 4.787427 5.732190 0.972175 3.181447 35 H 2.842370 2.270626 6.225197 3.355502 4.123217 36 H 2.456182 7.211409 10.626190 6.064425 6.843621 37 H 4.434219 8.667202 11.355451 6.574507 7.217220 38 H 6.781090 10.749676 12.675660 7.977796 8.713674 39 H 7.115221 9.737547 9.806064 5.812738 7.433625 40 H 4.912365 7.368264 8.028713 3.656248 5.615058 41 H 6.573973 4.512186 2.589264 2.239652 3.708578 42 H 8.868315 4.502382 2.591688 5.980166 6.046542 43 H 7.344734 2.553842 4.505048 5.759927 5.404764 44 H 4.135727 2.329993 6.124383 3.358675 2.077356 45 H 3.526236 3.860536 6.737936 2.720998 2.040440 46 H 4.215360 4.656542 5.524606 2.599145 5.152857 47 H 3.474440 4.393328 6.614782 3.929788 5.952883 48 H 4.613727 3.486417 4.916904 3.333100 5.240343 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436429 6.398725 0.000000 9 N 9.100621 11.175373 7.627118 0.000000 10 C 1.319703 1.359452 5.716866 9.863400 0.000000 11 C 2.204626 1.319008 5.631336 11.256454 2.085747 12 C 2.431237 3.600224 3.344604 9.973048 3.468410 13 C 3.306462 4.366740 2.962392 9.985057 4.271171 14 C 4.622131 5.864336 2.476472 10.042614 5.717559 15 C 5.742225 6.868056 3.183285 10.375411 6.750441 16 C 4.726325 6.417833 1.301854 8.886853 5.984835 17 C 6.033295 8.042575 2.304957 7.760748 7.351791 18 C 5.232285 7.346790 1.379420 6.863844 6.534479 19 C 8.173181 10.307372 6.484831 1.159361 9.022252 20 C 5.595439 7.824892 2.463132 5.389176 6.814863 21 C 6.471086 8.728772 3.725651 4.831379 7.652830 22 C 7.183231 9.437042 4.870668 3.508397 8.254107 23 C 7.121609 9.322968 5.081257 2.595479 8.092782 24 C 6.330877 8.477098 4.247773 3.511511 7.298270 25 C 5.517922 7.689246 2.868528 4.834458 6.619421 26 C 4.024412 4.287812 4.429079 11.333661 4.617072 27 C 4.372518 4.324837 5.201054 11.518767 4.693417 28 C 5.442207 4.869274 6.552424 12.836633 5.519380 29 C 6.135329 5.351695 7.218091 13.914625 6.206463 30 C 5.893347 5.317900 6.687386 13.771176 6.148701 31 C 4.906099 4.807136 5.354905 12.545072 5.404207 32 H 2.098214 2.150215 6.342915 9.564081 1.080493 33 H 3.232650 2.146600 6.114314 12.199485 3.145692 34 H 3.202373 4.927555 1.966923 8.146778 4.305446 35 H 5.104531 6.116478 3.317560 10.935896 6.145220 36 H 6.901379 8.940227 3.346981 7.715094 8.209264 37 H 6.826751 9.047263 4.063606 5.635276 8.037681 38 H 7.997539 10.237734 5.828287 3.487440 9.038642 39 H 6.603590 8.626354 4.888819 3.493166 7.444921 40 H 5.139607 7.188915 2.523467 5.649293 6.210153 41 H 4.155366 4.373090 4.953623 10.722362 4.479514 42 H 7.073338 6.061228 8.293268 14.919016 7.018113 43 H 6.690702 6.008123 7.443072 14.676130 6.926297 44 H 3.255743 3.979208 4.044453 10.890236 4.123793 45 H 2.502151 4.191016 2.730980 9.126808 3.740083 46 H 5.629028 6.876469 3.004060 9.653244 6.615621 47 H 6.645706 7.868861 3.484524 10.566716 7.719501 48 H 6.080962 6.860934 4.186629 11.334647 6.941967 11 12 13 14 15 11 C 0.000000 12 C 2.525478 0.000000 13 C 3.335016 1.553700 0.000000 14 C 4.762264 2.551283 1.564316 0.000000 15 C 5.832489 3.921638 2.558870 1.535388 0.000000 16 C 5.436200 2.965903 2.521939 1.506182 2.487806 17 C 7.210441 4.769449 4.811992 3.916851 4.687009 18 C 6.648988 4.351968 4.261467 3.669969 4.361558 19 C 10.301080 8.900528 8.905033 8.914995 9.277681 20 C 7.345685 5.317474 5.269152 4.933192 5.495962 21 C 8.312572 6.334337 6.497481 6.138717 6.788609 22 C 9.181121 7.408962 7.561954 7.335778 7.902939 23 C 9.185203 7.608941 7.601125 7.532382 7.942885 24 C 8.317308 6.786441 6.583963 6.592453 6.877397 25 C 7.354900 5.599164 5.334754 5.232554 5.566732 26 C 3.216408 2.511389 1.526214 2.538020 3.006607 27 C 3.576521 3.563426 2.531939 3.630123 3.686183 28 C 4.216896 4.698354 3.806016 4.781079 4.692854 29 C 4.543051 5.059342 4.349490 5.134524 5.135791 30 C 4.259387 4.380698 3.848676 4.428383 4.669360 31 C 3.603953 3.107279 2.563104 3.124901 3.632447 32 H 3.128628 4.454067 5.201166 6.624793 7.603861 33 H 1.080630 2.860863 3.518999 4.817657 5.829351 34 H 4.300711 2.633976 1.925156 2.514927 3.107258 35 H 4.893958 2.756419 2.167182 1.092589 2.155763 36 H 8.136132 5.727718 5.871001 4.953764 5.687194 37 H 8.550150 6.477257 6.781642 6.302534 7.069205 38 H 10.008853 8.260336 8.517814 8.265926 8.884882 39 H 8.570624 7.253337 6.931666 7.069138 7.214396 40 H 6.821330 5.133951 4.631811 4.609548 4.785491 41 H 3.857968 3.799380 2.721948 3.871867 3.835753 42 H 5.366710 6.103530 5.432286 6.186879 6.105122 43 H 4.927844 5.063785 4.697644 5.102203 5.383003 44 H 2.751329 1.090912 2.188859 2.817109 4.234477 45 H 3.312685 1.090596 2.180951 2.755749 4.191773 46 H 5.994913 4.213030 2.775187 2.167291 1.091779 47 H 6.796008 4.718853 3.511426 2.173521 1.092624 48 H 5.799482 4.243887 2.822650 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226347 1.365919 0.000000 19 C 7.736835 6.615120 5.704495 0.000000 20 C 3.596083 2.537535 1.474779 4.229821 0.000000 21 C 4.716948 3.036157 2.503724 3.720631 1.399605 22 C 5.972811 4.412442 3.775669 2.454068 2.420636 23 C 6.317484 5.203842 4.268391 1.436119 2.793704 24 C 5.537298 4.937704 3.764164 2.455444 2.420114 25 C 4.154444 3.755258 2.486270 3.722417 1.399141 26 C 3.866657 6.242874 5.754598 10.281924 6.760429 27 C 4.885332 7.246999 6.567733 10.532155 7.383048 28 C 6.141386 8.539963 7.921670 11.870691 8.765022 29 C 6.585682 8.989269 8.557547 12.909198 9.551816 30 C 5.872028 8.206529 7.956204 12.714915 9.086087 31 C 4.524478 6.840024 6.597460 11.467992 7.751209 32 H 6.774362 7.957666 7.052872 8.817774 7.121594 33 H 5.701543 7.617226 7.188057 11.214103 8.035705 34 H 2.487014 4.230353 3.210622 7.090612 3.800893 35 H 2.119609 4.263430 4.327898 9.794805 5.699081 36 H 3.490986 1.079659 2.207288 6.609274 2.937688 37 H 4.822117 2.755154 2.728313 4.586168 2.159833 38 H 6.860816 5.079859 4.649968 2.672737 3.404135 39 H 6.179335 5.874402 4.633318 2.675158 3.403458 40 H 3.774548 4.019684 2.683998 4.596735 2.149219 41 H 4.908727 7.154310 6.300310 9.778848 6.929029 42 H 7.651461 10.057395 9.635870 13.929394 10.624351 43 H 6.513395 8.760454 8.651365 13.601924 9.856074 44 H 3.364907 5.100152 4.956873 9.801607 6.065748 45 H 2.568495 3.917396 3.500239 8.041033 4.420053 46 H 2.772274 4.813595 4.207723 8.592657 5.106702 47 H 2.698934 4.504271 4.415923 9.460122 5.607699 48 H 3.440136 5.718222 5.414467 10.252836 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408033 1.399151 0.000000 24 C 2.786653 2.423849 1.398577 0.000000 25 C 2.412626 2.787745 2.408692 1.386186 0.000000 26 C 8.013276 9.053743 9.017376 7.926613 6.721368 27 C 8.694389 9.601405 9.366939 8.164399 7.085022 28 C 10.077618 10.985393 10.729342 9.507277 8.451423 29 C 10.826177 11.833600 11.705059 10.538920 9.401792 30 C 10.294970 11.402268 11.435757 10.363542 9.137794 31 C 8.936875 10.068001 10.160350 9.137869 7.880443 32 H 7.866611 8.298082 8.033243 7.295748 6.810208 33 H 9.034967 9.989217 10.047164 9.157455 8.112857 34 H 5.114233 5.997713 5.838541 4.730320 3.554234 35 H 6.792593 8.061639 8.388929 7.537112 6.164122 36 H 2.942406 4.260634 5.270306 5.276433 4.277049 37 H 1.084686 2.134245 3.386448 3.871061 3.400015 38 H 2.148070 1.083980 2.155239 3.405049 3.871687 39 H 3.870661 3.405179 2.154723 1.084021 2.148195 40 H 3.393443 3.871321 3.392269 2.143893 1.083593 41 H 8.259299 9.051451 8.684917 7.429827 6.452113 42 H 11.904602 12.901112 12.745082 11.559581 10.443995 43 H 11.017313 12.176762 12.294155 11.268760 10.010405 44 H 7.000384 8.154814 8.480487 7.728935 6.503488 45 H 5.335727 6.428146 6.731591 6.032282 4.856096 46 H 6.466323 7.451920 7.321354 6.158962 4.928242 47 H 6.815264 7.969965 8.110048 7.133852 5.818982 48 H 7.846047 8.947737 8.940596 7.825838 6.543776 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406106 1.385615 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442394 2.786108 2.382127 1.390363 0.000000 31 C 1.394685 2.379187 2.721813 2.393473 1.384084 32 H 5.593629 5.534508 6.330630 7.105688 7.152866 33 H 3.019642 3.469846 3.845011 3.858173 3.447419 34 H 3.197824 3.606698 4.991606 5.875733 5.636247 35 H 2.754164 4.036293 4.995171 5.050225 4.094271 36 H 7.295959 8.321778 9.609446 10.027776 9.200197 37 H 8.304961 9.126267 10.494279 11.127776 10.472398 38 H 10.023754 10.615911 12.000440 12.818190 12.341187 39 H 8.158941 8.213340 9.504415 10.629359 10.594967 40 H 5.918719 6.168232 7.513360 8.513087 8.340059 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163145 43 H 3.409243 3.869080 3.379066 2.163222 1.083492 44 H 2.740221 3.976018 4.909096 4.966135 4.040743 45 H 3.460740 4.470278 5.690258 6.117341 5.424901 46 H 3.333227 3.681668 4.778936 5.486077 5.257854 47 H 4.013771 4.746804 5.674670 6.000369 5.437301 48 H 2.671085 3.207053 3.963330 4.282198 3.889848 31 32 33 34 35 31 C 0.000000 32 H 6.445922 0.000000 33 H 2.996332 4.159735 0.000000 34 H 4.437078 4.940288 4.869683 0.000000 35 H 2.818409 7.125910 4.747529 3.513618 0.000000 36 H 7.836478 8.765767 8.550622 5.269030 5.208828 37 H 9.093109 8.317734 9.209875 5.642205 6.802773 38 H 10.992817 9.038354 10.823315 7.017054 8.929150 39 H 9.444557 7.353517 9.433196 5.014772 8.076517 40 H 7.139953 6.469594 7.535139 2.781873 5.624331 41 H 3.366510 5.177621 4.032858 3.162780 4.519428 42 H 3.386874 7.870728 4.620327 6.928483 6.058341 43 H 2.134827 7.948858 3.989258 6.558164 4.566268 44 H 2.807724 5.157394 2.724750 3.622862 2.577277 45 H 4.108377 4.585882 3.808715 2.526570 3.065665 46 H 4.264128 7.362007 6.146234 2.675752 3.060785 47 H 4.441107 8.569772 6.762508 3.924916 2.517525 48 H 3.087312 7.838078 5.632123 3.766474 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338969 0.000000 38 H 4.728222 2.460339 0.000000 39 H 6.286914 4.955021 4.298850 0.000000 40 H 4.741817 4.295191 4.955271 2.475046 0.000000 41 H 8.230022 8.802986 10.088235 7.376227 5.490881 42 H 11.091901 12.210928 13.890012 11.609779 9.535762 43 H 9.704465 11.110484 13.083582 11.553025 9.254643 44 H 5.990794 6.997969 8.950364 8.256220 6.085260 45 H 4.823620 5.433445 7.239302 6.611022 4.565689 46 H 5.825023 6.905033 8.480434 6.379178 4.037515 47 H 5.396775 7.009193 8.906409 7.543278 5.144430 48 H 6.716265 8.127385 9.939387 8.087578 5.699682 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521465 0.000000 44 H 4.457522 5.962485 4.521297 0.000000 45 H 4.539027 7.172146 6.078929 1.773609 0.000000 46 H 3.520079 6.447671 6.092992 4.761684 4.400274 47 H 4.914531 6.921805 6.018999 4.921168 4.846930 48 H 3.562624 5.185041 4.589889 4.430120 4.751010 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729432 0.0654506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5997434126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5572933687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000025 0.000010 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1365 254. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000213 -0.000001500 -0.000000734 2 9 0.000000845 0.000000368 0.000000693 3 9 0.000001226 0.000000769 -0.000000713 4 8 0.000001486 -0.000001780 -0.000000697 5 7 -0.000003884 0.000000109 -0.000000004 6 7 0.000002587 -0.000000526 -0.000001769 7 7 0.000003962 -0.000002161 -0.000000582 8 7 -0.000002583 -0.000001097 -0.000000986 9 7 -0.000000764 -0.000001423 -0.000001159 10 6 0.000000280 0.000002292 0.000003060 11 6 -0.000001562 -0.000000672 0.000003340 12 6 0.000001161 -0.000000679 -0.000000736 13 6 -0.000001619 0.000002394 0.000001235 14 6 -0.000000115 0.000000917 -0.000000680 15 6 -0.000001045 0.000000507 0.000000045 16 6 0.000001240 0.000001409 -0.000000305 17 6 -0.000000785 0.000001708 0.000000173 18 6 0.000000441 -0.000001259 0.000000621 19 6 0.000002768 -0.000003847 0.000000529 20 6 -0.000000625 -0.000000708 -0.000000015 21 6 -0.000000610 -0.000000753 -0.000000418 22 6 -0.000000548 -0.000000928 0.000000047 23 6 -0.000001132 -0.000000404 -0.000000587 24 6 -0.000000157 -0.000000892 -0.000002331 25 6 0.000000212 -0.000000694 -0.000000824 26 6 -0.000000401 0.000000322 -0.000000792 27 6 0.000000334 0.000000727 -0.000000633 28 6 -0.000002080 0.000001231 0.000002138 29 6 0.000000228 0.000001013 -0.000000188 30 6 0.000000533 0.000001069 0.000000228 31 6 -0.000000550 0.000000764 0.000001844 32 1 0.000000777 -0.000000677 0.000000327 33 1 0.000000187 0.000001031 0.000000898 34 1 0.000000099 0.000000846 0.000000556 35 1 0.000000244 0.000000870 0.000000161 36 1 0.000000600 -0.000000324 -0.000000130 37 1 0.000000292 -0.000000975 -0.000000324 38 1 0.000000123 -0.000001684 -0.000000441 39 1 0.000000121 -0.000001127 -0.000000776 40 1 -0.000000354 -0.000000375 -0.000000804 41 1 -0.000000235 0.000000653 0.000000134 42 1 -0.000000005 0.000001286 0.000000569 43 1 -0.000000066 0.000001357 0.000000894 44 1 0.000000393 0.000000147 0.000000195 45 1 0.000000035 0.000000850 -0.000000112 46 1 -0.000000267 0.000000449 -0.000000540 47 1 -0.000000347 0.000000659 -0.000000412 48 1 -0.000000228 0.000000737 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003962 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003210 RMS 0.000000657 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 6.08D-10 DEPred=-6.04D-11 R=-1.01D+01 Trust test=-1.01D+01 RLast= 4.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00034 0.00248 0.00331 0.00483 0.00553 Eigenvalues --- 0.00769 0.01080 0.01129 0.01460 0.01593 Eigenvalues --- 0.01809 0.01845 0.01958 0.02004 0.02123 Eigenvalues --- 0.02142 0.02164 0.02166 0.02178 0.02203 Eigenvalues --- 0.02210 0.02224 0.02235 0.02253 0.02266 Eigenvalues --- 0.02283 0.02290 0.02322 0.02401 0.02458 Eigenvalues --- 0.02523 0.03201 0.03395 0.04373 0.04723 Eigenvalues --- 0.04979 0.05140 0.05394 0.05483 0.05621 Eigenvalues --- 0.05799 0.06023 0.06392 0.06755 0.07767 Eigenvalues --- 0.08031 0.08416 0.08991 0.09533 0.12018 Eigenvalues --- 0.13596 0.14614 0.15139 0.15493 0.15764 Eigenvalues --- 0.15813 0.15880 0.15993 0.16002 0.16014 Eigenvalues --- 0.16016 0.16031 0.16081 0.16763 0.17621 Eigenvalues --- 0.18598 0.19244 0.20702 0.21178 0.21695 Eigenvalues --- 0.22074 0.22628 0.22883 0.22949 0.23406 Eigenvalues --- 0.24001 0.24261 0.24581 0.24635 0.24913 Eigenvalues --- 0.25094 0.25329 0.25675 0.26966 0.28042 Eigenvalues --- 0.28528 0.28859 0.29233 0.30317 0.30553 Eigenvalues --- 0.32618 0.33545 0.34312 0.34512 0.34636 Eigenvalues --- 0.34758 0.34800 0.35115 0.35249 0.35426 Eigenvalues --- 0.35503 0.35540 0.35577 0.35611 0.35696 Eigenvalues --- 0.35783 0.36054 0.36521 0.36968 0.37811 Eigenvalues --- 0.38777 0.39474 0.39911 0.42151 0.42673 Eigenvalues --- 0.43045 0.43563 0.45051 0.45855 0.46174 Eigenvalues --- 0.46576 0.47128 0.47532 0.47863 0.48304 Eigenvalues --- 0.48732 0.49026 0.50987 0.51575 0.52868 Eigenvalues --- 0.53253 0.53352 0.54945 0.56107 0.59604 Eigenvalues --- 0.63165 0.68590 1.28097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-2.33588488D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04511 0.46565 0.04473 0.41687 0.02765 Iteration 1 RMS(Cart)= 0.00007842 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00001 0.00000 0.00001 2.53570 R5 2.64895 0.00000 0.00001 0.00000 0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00001 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95884 0.00000 0.00001 0.00000 0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 0.00000 -0.00001 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00001 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85571 0.00000 0.00001 0.00000 0.00001 1.85571 A18 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92854 A19 1.91801 0.00000 0.00001 0.00000 0.00001 1.91802 A20 1.89864 0.00000 -0.00001 0.00000 -0.00001 1.89863 A21 1.91664 0.00000 0.00001 0.00000 0.00001 1.91665 A22 1.92923 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 -0.00001 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 -0.00001 0.00000 -0.00001 1.90681 A26 1.92700 0.00000 0.00001 0.00000 0.00001 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 -0.00001 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 0.00000 0.00001 0.00000 0.00001 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99304 0.00000 0.00000 0.00000 -0.00001 1.99303 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00001 0.00000 0.00001 2.20845 A48 2.11428 0.00000 0.00001 0.00000 0.00001 2.11428 A49 2.09036 0.00000 0.00000 0.00000 -0.00001 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07749 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 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0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14012 0.00000 -0.00001 0.00000 -0.00001 3.14011 A85 3.14382 0.00000 0.00000 0.00000 0.00000 3.14382 D1 -0.00066 0.00000 0.00002 0.00000 0.00002 -0.00064 D2 3.12912 0.00000 0.00001 0.00000 0.00000 3.12912 D3 0.00842 0.00000 -0.00002 0.00000 -0.00002 0.00840 D4 -3.11023 0.00000 -0.00001 0.00000 -0.00001 -3.11024 D5 1.21056 0.00000 -0.00005 0.00000 -0.00005 1.21050 D6 -0.90686 0.00000 -0.00005 0.00000 -0.00006 -0.90691 D7 -3.00538 0.00000 -0.00006 0.00000 -0.00006 -3.00544 D8 0.00666 0.00000 0.00001 0.00000 0.00001 0.00667 D9 3.08193 0.00000 -0.00003 -0.00001 -0.00004 3.08188 D10 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00845 D11 3.13697 0.00000 0.00001 0.00000 0.00001 3.13698 D12 -3.07606 0.00000 0.00005 0.00002 0.00007 -3.07600 D13 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0.00001 3.13869 D87 -3.11392 0.00000 0.00000 0.00000 -0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14009 0.00000 0.00001 0.00000 0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00864 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13955 0.00000 -0.00001 0.00000 -0.00001 3.13954 D94 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D95 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10664 0.00000 0.00001 0.00000 0.00001 -3.10662 D102 0.02492 0.00000 0.00000 0.00000 0.00001 0.02493 D103 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D104 3.13226 0.00000 -0.00001 0.00000 -0.00001 3.13224 D105 -0.02619 0.00000 0.00000 0.00000 -0.00001 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 -0.00001 3.10458 D107 -3.13263 0.00000 0.00001 0.00000 0.00001 -3.13262 D108 -0.00185 0.00000 0.00001 0.00000 0.00001 -0.00184 D109 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00001 -0.00109 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00134 0.00000 -0.00001 0.00000 -0.00001 0.00133 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 -0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-6.464407D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988514 7.925149 6.666743 2 9 0 -2.032087 10.800175 2.837386 3 9 0 2.387631 9.510134 -0.021466 4 8 0 1.075910 8.398687 4.442605 5 7 0 1.120325 11.153807 5.092963 6 7 0 2.125775 10.890927 5.957536 7 7 0 2.739752 12.499651 4.489656 8 7 0 -0.505164 7.357803 6.483466 9 7 0 3.779334 4.284828 11.994627 10 6 0 3.068370 11.722528 5.555582 11 6 0 1.508226 12.107739 4.225956 12 6 0 -0.107261 10.392669 5.135214 13 6 0 -0.066061 9.168015 4.179963 14 6 0 -1.360501 8.308927 4.362926 15 6 0 -1.357681 7.090940 3.428091 16 6 0 -1.491121 7.853076 5.792516 17 6 0 -2.205370 7.240698 8.035369 18 6 0 -0.886393 7.012509 7.763404 19 6 0 2.993025 4.750046 11.280899 20 6 0 0.113070 6.438025 8.683197 21 6 0 -0.104033 6.415768 10.065683 22 6 0 0.834633 5.860890 10.920552 23 6 0 2.016616 5.324488 10.398237 24 6 0 2.249154 5.351245 9.019385 25 6 0 1.301621 5.904931 8.172552 26 6 0 0.048611 9.657475 2.738919 27 6 0 1.174544 9.344553 1.979861 28 6 0 1.292221 9.826369 0.686056 29 6 0 0.322375 10.622784 0.099420 30 6 0 -0.806470 10.941953 0.845711 31 6 0 -0.921983 10.458241 2.137365 32 1 0 4.026175 11.775174 6.052879 33 1 0 0.868686 12.478479 3.437729 34 1 0 0.945595 7.984810 5.312575 35 1 0 -2.220460 8.939505 4.125038 36 1 0 -2.753221 7.027908 8.941040 37 1 0 -1.004631 6.851797 10.484426 38 1 0 0.662288 5.848880 11.990677 39 1 0 3.167271 4.937638 8.618020 40 1 0 1.476128 5.923232 7.103260 41 1 0 1.956067 8.733245 2.410507 42 1 0 0.450907 10.983008 -0.913982 43 1 0 -1.596978 11.561140 0.438695 44 1 0 -0.943552 11.046094 4.882740 45 1 0 -0.223661 10.055644 6.165876 46 1 0 -0.469845 6.482159 3.610068 47 1 0 -2.246587 6.478260 3.596302 48 1 0 -1.352100 7.411005 2.383737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657314 4.243055 4.783707 0.000000 5 N 5.457433 3.892349 5.519520 2.831188 0.000000 6 N 5.954391 5.199171 6.141955 3.099757 1.351859 7 N 7.647144 5.328101 5.423229 4.425889 2.190393 8 N 2.553919 5.241690 7.437401 2.783585 4.357219 9 N 9.351045 12.652170 13.176766 9.014731 10.093868 10 C 7.234682 5.852691 6.038341 4.031940 2.081428 11 C 6.608493 4.021401 5.055838 3.740441 1.346163 12 C 4.090948 3.025066 5.796094 2.419828 1.445020 13 C 4.033550 2.886471 4.877464 1.401766 2.486855 14 C 2.846979 2.997434 5.891883 2.439366 3.844579 15 C 3.720805 3.816042 5.637313 2.943095 5.041745 16 C 1.735412 4.208423 7.182823 2.951203 4.266597 17 C 1.718988 6.302295 9.547700 5.001569 5.918650 18 C 2.540568 6.318597 8.806904 4.098759 5.320575 19 C 8.194542 11.539008 12.278778 7.984370 9.099764 20 C 3.987160 7.602864 9.506978 4.770102 6.011900 21 C 4.706511 8.671141 10.841313 6.078095 6.976820 22 C 6.080502 9.897079 11.638580 6.961496 7.877651 23 C 6.763047 10.175539 11.235101 6.767952 7.932857 24 C 6.292302 9.286386 9.952513 5.622305 7.096532 25 C 4.975339 7.971261 9.017696 4.492468 6.088303 26 C 5.258602 2.375871 3.621111 2.354239 2.988160 27 C 6.427491 3.624454 2.346125 2.639982 3.601075 28 C 7.596575 4.077688 1.341832 4.024516 4.605699 29 C 7.833834 3.615441 2.349018 4.937376 5.084700 30 C 6.909910 2.342864 3.606159 4.790534 4.668680 31 C 5.585909 1.356201 4.063618 3.680689 3.659288 32 H 8.025297 6.927666 6.686771 4.764211 3.122740 33 H 6.785082 3.404644 4.804612 4.206831 2.134919 34 H 4.161075 4.787423 5.732196 0.972174 3.181399 35 H 2.842374 2.270599 6.225240 3.355502 4.123209 36 H 2.456182 7.211423 10.626209 6.064421 6.843618 37 H 4.434250 8.667327 11.355525 6.574581 7.217382 38 H 6.781115 10.749777 12.675692 7.977843 8.713811 39 H 7.115222 9.737473 9.805931 5.812635 7.433490 40 H 4.912357 7.368162 8.028600 3.656109 5.614873 41 H 6.573998 4.512183 2.589265 2.239649 3.708524 42 H 8.868344 4.502383 2.591687 5.980165 6.046543 43 H 7.344753 2.553842 4.505050 5.759925 5.404799 44 H 4.135800 2.329990 6.124311 3.358677 2.077350 45 H 3.526229 3.860515 6.737924 2.721039 2.040442 46 H 4.215350 4.656490 5.524657 2.599145 5.152855 47 H 3.474414 4.393280 6.614868 3.929791 5.952884 48 H 4.613712 3.486352 4.917004 3.333120 5.240358 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436373 6.398700 0.000000 9 N 9.100619 11.175359 7.627122 0.000000 10 C 1.319702 1.359452 5.716812 9.863374 0.000000 11 C 2.204624 1.319010 5.631340 11.256470 2.085747 12 C 2.431239 3.600223 3.344626 9.973109 3.468410 13 C 3.306408 4.366726 2.962399 9.985067 4.271127 14 C 4.622080 5.864325 2.476475 10.042616 5.717517 15 C 5.742165 6.868044 3.183287 10.375390 6.750389 16 C 4.726278 6.417818 1.301852 8.886859 5.984794 17 C 6.033272 8.042568 2.304955 7.760772 7.351767 18 C 5.232250 7.346773 1.379421 6.863855 6.534440 19 C 8.173172 10.307352 6.484835 1.159361 9.022219 20 C 5.595404 7.824868 2.463132 5.389185 6.814818 21 C 6.471164 8.728850 3.725669 4.831384 7.652899 22 C 7.183303 9.437111 4.870681 3.508401 8.254168 23 C 7.121585 9.322940 5.081257 2.595482 8.092738 24 C 6.330736 8.476959 4.247755 3.511519 7.298102 25 C 5.517760 7.689101 2.868504 4.834465 6.619242 26 C 4.024364 4.287806 4.429085 11.333657 4.617032 27 C 4.372415 4.324764 5.201063 11.518737 4.693307 28 C 5.442113 4.869204 6.552433 12.836596 5.519276 29 C 6.135281 5.351683 7.218100 13.914604 6.206419 30 C 5.893337 5.317936 6.687392 13.771175 6.148705 31 C 4.906093 4.807175 5.354909 12.545080 5.404216 32 H 2.098215 2.150214 6.342839 9.564025 1.080494 33 H 3.232649 2.146599 6.114352 12.199520 3.145692 34 H 3.202236 4.927473 1.966933 8.146764 4.305318 35 H 5.104493 6.116477 3.317560 10.935903 6.145193 36 H 6.901364 8.940221 3.346979 7.715125 8.209246 37 H 6.826913 9.047427 4.063642 5.635278 8.037839 38 H 7.997676 10.237868 5.828307 3.487441 9.038773 39 H 6.603373 8.626135 4.888792 3.493173 7.444665 40 H 5.139330 7.188668 2.523421 5.649301 6.209861 41 H 4.155214 4.372966 4.953635 10.722317 4.479345 42 H 7.073290 6.061215 8.293276 14.918990 7.018068 43 H 6.690715 6.008186 7.443074 14.676137 6.926330 44 H 3.255769 3.979205 4.044503 10.890331 4.123809 45 H 2.502190 4.191027 2.731017 9.126918 3.740111 46 H 5.628950 6.876438 3.004067 9.653218 6.615547 47 H 6.645645 7.868850 3.484518 10.566680 7.719449 48 H 6.080913 6.860937 4.186635 11.334629 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335037 1.553699 0.000000 14 C 4.762282 2.551278 1.564315 0.000000 15 C 5.832519 3.921636 2.558873 1.535388 0.000000 16 C 5.436207 2.965914 2.521941 1.506184 2.487803 17 C 7.210444 4.769474 4.812000 3.916855 4.687005 18 C 6.648993 4.352000 4.261478 3.669976 4.361559 19 C 10.301092 8.900585 8.905041 8.914997 9.277662 20 C 7.345687 5.317512 5.269160 4.933197 5.495957 21 C 8.312661 6.334452 6.497538 6.138746 6.788602 22 C 9.181202 7.409070 7.562001 7.335800 7.902926 23 C 9.185205 7.608990 7.601130 7.532382 7.942869 24 C 8.317220 6.786415 6.583917 6.592427 6.877380 25 C 7.354803 5.599121 5.334701 5.232527 5.566724 26 C 3.216450 2.511381 1.526214 2.538027 3.006612 27 C 3.576518 3.563401 2.531940 3.630149 3.686232 28 C 4.216894 4.698324 3.806015 4.781102 4.692900 29 C 4.543086 5.059324 4.349490 5.134538 5.135811 30 C 4.259452 4.380690 3.848675 4.428384 4.669350 31 C 3.604022 3.107277 2.563102 3.124895 3.632426 32 H 3.128628 4.454069 5.201105 6.624733 7.603780 33 H 1.080631 2.860862 3.519067 4.817720 5.829441 34 H 4.300679 2.633960 1.925157 2.514948 3.107307 35 H 4.893975 2.756401 2.167180 1.092588 2.155764 36 H 8.136132 5.727743 5.871009 4.953767 5.687189 37 H 8.550311 6.477431 6.781742 6.302590 7.069208 38 H 10.008987 8.260484 8.517887 8.265960 8.884867 39 H 8.570472 7.253265 6.931585 7.069097 7.214378 40 H 6.821145 5.133828 4.631698 4.609494 4.785486 41 H 3.857930 3.799347 2.721949 3.871900 3.835827 42 H 5.366741 6.103510 5.432287 6.186895 6.105144 43 H 4.927921 5.063780 4.697642 5.102195 5.382977 44 H 2.751304 1.090912 2.188850 2.817115 4.234472 45 H 3.312675 1.090596 2.180957 2.755731 4.191770 46 H 5.994934 4.213031 2.775184 2.167290 1.091779 47 H 6.796037 4.718852 3.511429 2.173523 1.092623 48 H 5.799529 4.243886 2.822659 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615144 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036166 2.503733 3.720639 1.399606 22 C 5.972829 4.412456 3.775678 2.454075 2.420639 23 C 6.317487 5.203862 4.268398 1.436123 2.793710 24 C 5.537282 4.937723 3.764165 2.455449 2.420117 25 C 4.154425 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242886 5.754609 10.281919 6.760433 27 C 4.885348 7.247014 6.567744 10.532126 7.383045 28 C 6.141402 8.539978 7.921680 11.870657 8.765018 29 C 6.585696 8.989287 8.557560 12.909178 9.551819 30 C 5.872035 8.206546 7.956217 12.714914 9.086095 31 C 4.524482 6.840037 6.597473 11.467999 7.751219 32 H 6.774304 7.957631 7.052814 8.817710 7.121525 33 H 5.701584 7.617247 7.188086 11.214134 8.035731 34 H 2.487022 4.230353 3.210624 7.090597 3.800886 35 H 2.119610 4.263432 4.327904 9.794812 5.699086 36 H 3.490989 1.079658 2.207287 6.609307 2.937698 37 H 4.822162 2.755159 2.728328 4.586173 2.159835 38 H 6.860843 5.079871 4.649977 2.672743 3.404138 39 H 6.179309 5.874422 4.633319 2.675159 3.403462 40 H 3.774508 4.019698 2.683993 4.596739 2.149219 41 H 4.908746 7.154322 6.300319 9.778804 6.929020 42 H 7.651475 10.057414 9.635884 13.929369 10.624352 43 H 6.513397 8.760468 8.651377 13.601930 9.856083 44 H 3.364950 5.100224 4.956944 9.801699 6.065824 45 H 2.568493 3.917409 3.500282 8.041138 4.420119 46 H 2.772274 4.813597 4.207729 8.592633 5.106699 47 H 2.698927 4.504256 4.415912 9.460089 5.607682 48 H 3.440135 5.718218 5.414471 10.252820 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013329 9.053785 9.017371 7.926554 6.721309 27 C 8.694427 9.601428 9.366914 8.164325 7.084954 28 C 10.077655 10.985414 10.729312 9.507199 8.451354 29 C 10.826227 11.833636 11.705042 10.538850 9.401729 30 C 10.295031 11.402318 11.435755 10.363484 9.137737 31 C 8.936938 10.068054 10.160354 9.137818 7.880389 32 H 7.866667 8.298128 8.033169 7.295534 6.809989 33 H 9.035066 9.989309 10.047189 9.157403 8.112799 34 H 5.114259 5.997729 5.838524 4.730261 3.554169 35 H 6.792626 8.061667 8.388932 7.537088 6.164095 36 H 2.942403 4.260645 5.270333 5.276466 4.277078 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259324 9.051459 8.684879 7.429744 6.452040 42 H 11.904650 12.901145 12.745062 11.559508 10.443931 43 H 11.017378 12.176818 12.294159 11.268707 10.010350 44 H 7.000544 8.154965 8.480571 7.728940 6.503478 45 H 5.335869 6.428288 6.731683 6.032304 4.856094 46 H 6.466312 7.451900 7.321334 6.158947 4.928240 47 H 6.815227 7.969924 8.110019 7.133840 5.818982 48 H 7.846048 8.947730 8.940583 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382125 1.390363 0.000000 31 C 1.394684 2.379188 2.721811 2.393474 1.384085 32 H 5.593568 5.534365 6.330493 7.105619 7.152854 33 H 3.019755 3.469931 3.845097 3.858285 3.447552 34 H 3.197827 3.606703 4.991609 5.875737 5.636249 35 H 2.754177 4.036324 4.995203 5.050251 4.094283 36 H 7.295972 8.321792 9.609462 10.027795 9.200215 37 H 8.305061 9.126350 10.494363 11.127876 10.472511 38 H 10.023823 10.615959 12.000487 12.818256 12.341269 39 H 8.158844 8.213222 9.504291 10.629245 10.594867 40 H 5.918602 6.168112 7.513242 8.512972 8.339948 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740186 3.975963 4.909029 4.966076 4.040698 45 H 3.460738 4.470275 5.690245 6.117327 5.424884 46 H 3.333216 3.681697 4.778961 5.486076 5.257828 47 H 4.013782 4.746858 5.674727 6.000402 5.437302 48 H 2.671099 3.207126 3.963399 4.282229 3.889837 31 32 33 34 35 31 C 0.000000 32 H 6.445916 0.000000 33 H 2.996465 4.159735 0.000000 34 H 4.437078 4.940130 4.869705 0.000000 35 H 2.818412 7.125871 4.747584 3.513629 0.000000 36 H 7.836493 8.765742 8.550636 5.269029 5.208830 37 H 9.093223 8.317887 9.210038 5.642264 6.802836 38 H 10.992902 9.038481 10.823452 7.017087 8.929192 39 H 9.444466 7.353200 9.433090 5.014685 8.076476 40 H 7.139842 6.469254 7.535009 2.781748 5.624275 41 H 3.366510 5.177408 4.032909 3.162785 4.519463 42 H 3.386875 7.870657 4.620429 6.928486 6.058369 43 H 2.134826 7.948882 3.989387 6.558164 4.566270 44 H 2.807690 5.157420 2.724700 3.622857 2.577270 45 H 4.108362 4.585920 3.808693 2.526586 3.065614 46 H 4.264095 7.361897 6.146318 2.675810 3.060784 47 H 4.441095 8.569691 6.762595 3.924959 2.517533 48 H 3.087287 7.838011 5.632235 3.766529 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728224 2.460336 0.000000 39 H 6.286954 4.955021 4.298850 0.000000 40 H 4.741850 4.295193 4.955271 2.475047 0.000000 41 H 8.230033 8.803053 10.088265 7.376101 5.490760 42 H 11.091922 12.211028 13.890075 11.609660 9.535648 43 H 9.704482 11.110603 13.083672 11.552930 9.254534 44 H 5.990870 6.998196 8.950560 8.256174 6.085168 45 H 4.823629 5.433638 7.239480 6.611007 4.565610 46 H 5.825025 6.905029 8.480411 6.379164 4.037524 47 H 5.396760 7.009154 8.906357 7.543276 5.144455 48 H 6.716259 8.127399 9.939381 8.087555 5.699670 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457465 5.962423 4.521257 0.000000 45 H 4.539025 7.172130 6.078908 1.773605 0.000000 46 H 3.520140 6.447671 6.092954 4.761680 4.400291 47 H 4.914608 6.921842 6.018982 4.921171 4.846918 48 H 3.562724 5.185074 4.589855 4.430101 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729435 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6003430464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5578930352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000031 -0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2852 2400. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000163 0.000000099 -0.000000141 2 9 -0.000000028 0.000000821 0.000000631 3 9 -0.000000427 0.000000972 0.000000272 4 8 -0.000000321 0.000000401 -0.000000607 5 7 0.000000675 -0.000000949 0.000000714 6 7 -0.000000127 0.000000028 0.000000015 7 7 0.000000308 -0.000000044 0.000001216 8 7 0.000000050 -0.000000624 0.000000077 9 7 -0.000000124 -0.000001875 -0.000000966 10 6 0.000000949 -0.000000459 0.000000353 11 6 0.000000606 0.000000645 0.000000484 12 6 -0.000000041 0.000000796 0.000000774 13 6 0.000000672 -0.000000006 0.000000193 14 6 -0.000000497 0.000000171 -0.000000081 15 6 -0.000000004 0.000000668 -0.000000296 16 6 -0.000000448 0.000000659 0.000000012 17 6 0.000000035 -0.000000202 0.000000068 18 6 -0.000000106 -0.000000205 -0.000000551 19 6 -0.000000312 -0.000001589 -0.000001234 20 6 -0.000000036 -0.000000759 -0.000000329 21 6 -0.000000007 -0.000000885 -0.000000254 22 6 -0.000000041 -0.000001258 -0.000000535 23 6 -0.000000136 -0.000001232 -0.000000790 24 6 0.000000014 -0.000001118 -0.000000664 25 6 -0.000000299 -0.000000715 -0.000000646 26 6 0.000000034 0.000000606 0.000000429 27 6 -0.000000378 0.000000714 0.000000308 28 6 0.000000427 0.000000764 -0.000000131 29 6 -0.000000202 0.000001160 0.000000645 30 6 -0.000000054 0.000001207 0.000000549 31 6 0.000000242 0.000000747 0.000000445 32 1 0.000000402 -0.000000635 0.000000505 33 1 0.000000280 0.000000157 0.000000747 34 1 -0.000000130 0.000000006 0.000000111 35 1 -0.000000040 0.000000555 0.000000212 36 1 0.000000020 -0.000000344 -0.000000154 37 1 0.000000053 -0.000000877 -0.000000364 38 1 0.000000030 -0.000001443 -0.000000652 39 1 -0.000000351 -0.000001039 -0.000000936 40 1 -0.000000271 -0.000000490 -0.000000633 41 1 -0.000000089 0.000000338 -0.000000053 42 1 -0.000000039 0.000001342 0.000000455 43 1 0.000000155 0.000001322 0.000000724 44 1 0.000000436 0.000000232 0.000000580 45 1 0.000000259 0.000000035 0.000000290 46 1 -0.000000507 0.000000501 -0.000000415 47 1 -0.000000465 0.000000781 -0.000000258 48 1 -0.000000326 0.000001025 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000477 RMS 0.000000117 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -7.98D-10 DEPred=-6.46D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00232 0.00270 0.00428 0.00491 0.00668 Eigenvalues --- 0.00765 0.01146 0.01412 0.01496 0.01684 Eigenvalues --- 0.01792 0.01858 0.01985 0.02102 0.02130 Eigenvalues --- 0.02144 0.02166 0.02173 0.02186 0.02205 Eigenvalues --- 0.02217 0.02235 0.02251 0.02257 0.02267 Eigenvalues --- 0.02284 0.02313 0.02424 0.02479 0.02514 Eigenvalues --- 0.02607 0.03169 0.03699 0.04347 0.05063 Eigenvalues --- 0.05140 0.05279 0.05432 0.05536 0.05616 Eigenvalues --- 0.05804 0.06115 0.06438 0.06791 0.08129 Eigenvalues --- 0.08400 0.08963 0.09072 0.09653 0.11953 Eigenvalues --- 0.13637 0.14511 0.15138 0.15469 0.15719 Eigenvalues --- 0.15837 0.15900 0.15973 0.16001 0.16009 Eigenvalues --- 0.16015 0.16030 0.16090 0.16384 0.17022 Eigenvalues --- 0.18143 0.19479 0.20729 0.20982 0.22028 Eigenvalues --- 0.22291 0.22675 0.22999 0.23034 0.23307 Eigenvalues --- 0.24133 0.24203 0.24590 0.24726 0.25007 Eigenvalues --- 0.25230 0.25396 0.25948 0.26607 0.28065 Eigenvalues --- 0.28616 0.29490 0.30327 0.30412 0.31396 Eigenvalues --- 0.32970 0.33501 0.34163 0.34412 0.34600 Eigenvalues --- 0.34644 0.34818 0.35112 0.35372 0.35439 Eigenvalues --- 0.35487 0.35541 0.35596 0.35682 0.35746 Eigenvalues --- 0.35772 0.36046 0.36489 0.36759 0.37309 Eigenvalues --- 0.38164 0.39261 0.40451 0.41453 0.42344 Eigenvalues --- 0.42922 0.43315 0.45613 0.46120 0.46397 Eigenvalues --- 0.46522 0.46939 0.47189 0.47748 0.48223 Eigenvalues --- 0.48839 0.48899 0.49214 0.51465 0.52831 Eigenvalues --- 0.53050 0.53595 0.55483 0.57273 0.59785 Eigenvalues --- 0.64887 0.69272 1.27968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-7.58464017D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.48851 0.00822 0.02201 0.02335 0.45791 Iteration 1 RMS(Cart)= 0.00001751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14405 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.714628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925153 6.666748 2 9 0 -2.032090 10.800162 2.837380 3 9 0 2.387641 9.510138 -0.021459 4 8 0 1.075915 8.398690 4.442609 5 7 0 1.120325 11.153817 5.092952 6 7 0 2.125786 10.890940 5.957513 7 7 0 2.739729 12.499691 4.489649 8 7 0 -0.505160 7.357800 6.483469 9 7 0 3.779321 4.284801 11.994630 10 6 0 3.068368 11.722557 5.555562 11 6 0 1.508207 12.107766 4.225955 12 6 0 -0.107257 10.392674 5.135212 13 6 0 -0.066057 9.168017 4.179966 14 6 0 -1.360497 8.308928 4.362930 15 6 0 -1.357677 7.090942 3.428094 16 6 0 -1.491116 7.853078 5.792521 17 6 0 -2.205367 7.240699 8.035372 18 6 0 -0.886390 7.012507 7.763406 19 6 0 2.993016 4.750023 11.280901 20 6 0 0.113070 6.438018 8.683200 21 6 0 -0.104026 6.415777 10.065687 22 6 0 0.834637 5.860893 10.920556 23 6 0 2.016610 5.324471 10.398239 24 6 0 2.249141 5.351212 9.019385 25 6 0 1.301611 5.904904 8.172553 26 6 0 0.048615 9.657474 2.738921 27 6 0 1.174552 9.344556 1.979866 28 6 0 1.292229 9.826369 0.686060 29 6 0 0.322379 10.622776 0.099420 30 6 0 -0.806470 10.941941 0.845706 31 6 0 -0.921982 10.458232 2.137362 32 1 0 4.026177 11.775209 6.052851 33 1 0 0.868654 12.478506 3.437738 34 1 0 0.945602 7.984818 5.312581 35 1 0 -2.220457 8.939506 4.125043 36 1 0 -2.753218 7.027908 8.941044 37 1 0 -1.004615 6.851823 10.484430 38 1 0 0.662299 5.848895 11.990682 39 1 0 3.167250 4.937589 8.618019 40 1 0 1.476113 5.923194 7.103259 41 1 0 1.956077 8.733253 2.410515 42 1 0 0.450910 10.982997 -0.913984 43 1 0 -1.596980 11.561122 0.438687 44 1 0 -0.943551 11.046096 4.882737 45 1 0 -0.223653 10.055654 6.165877 46 1 0 -0.469844 6.482157 3.610072 47 1 0 -2.246586 6.478265 3.596303 48 1 0 -1.352093 7.411009 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657313 4.243056 4.783706 0.000000 5 N 5.457437 3.892352 5.519508 2.831192 0.000000 6 N 5.954403 5.199174 6.141929 3.099754 1.351859 7 N 7.647148 5.328101 5.423236 4.425913 2.190393 8 N 2.553919 5.241692 7.437401 2.783587 4.357233 9 N 9.351044 12.652180 13.176772 9.014739 10.093899 10 C 7.234692 5.852692 6.038323 4.031951 2.081428 11 C 6.608493 4.021402 5.055848 3.740463 1.346163 12 C 4.090950 3.025072 5.796089 2.419829 1.445020 13 C 4.033549 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997430 5.891885 2.439366 3.844581 15 C 3.720805 3.816030 5.637316 2.943096 5.041746 16 C 1.735411 4.208421 7.182824 2.951203 4.266603 17 C 1.718988 6.302295 9.547701 5.001569 5.918661 18 C 2.540568 6.318599 8.806904 4.098761 5.320590 19 C 8.194541 11.539017 12.278783 7.984378 9.099795 20 C 3.987159 7.602869 9.506980 4.770106 6.011921 21 C 4.706511 8.671141 10.841309 6.078093 6.976830 22 C 6.080501 9.897082 11.638577 6.961496 7.877666 23 C 6.763046 10.175547 11.235104 6.767959 7.932886 24 C 6.292301 9.286398 9.952523 5.622319 7.096572 25 C 4.975337 7.971273 9.017705 4.492482 6.088341 26 C 5.258601 2.375871 3.621111 2.354238 2.988155 27 C 6.427491 3.624455 2.346125 2.639980 3.601065 28 C 7.596575 4.077689 1.341832 4.024514 4.605689 29 C 7.833833 3.615441 2.349018 4.937374 5.084692 30 C 6.909908 2.342864 3.606158 4.790533 4.668675 31 C 5.585907 1.356201 4.063618 3.680689 3.659286 32 H 8.025311 6.927667 6.686747 4.764222 3.122740 33 H 6.785074 3.404642 4.804641 4.206854 2.134918 34 H 4.161076 4.787424 5.732195 0.972175 3.181402 35 H 2.842372 2.270594 6.225244 3.355502 4.123208 36 H 2.456183 7.211424 10.626210 6.064422 6.843630 37 H 4.434249 8.667321 11.355515 6.574572 7.217379 38 H 6.781115 10.749777 12.675686 7.977840 8.713820 39 H 7.115221 9.737489 9.805946 5.812655 7.433539 40 H 4.912354 7.368177 8.028615 3.656132 5.614921 41 H 6.573999 4.512184 2.589265 2.239648 3.708514 42 H 8.868343 4.502383 2.591687 5.980164 6.046535 43 H 7.344751 2.553842 4.505050 5.759924 5.404797 44 H 4.135799 2.329997 6.124307 3.358677 2.077349 45 H 3.526235 3.860522 6.737920 2.721040 2.040443 46 H 4.215349 4.656482 5.524663 2.599151 5.152861 47 H 3.474416 4.393263 6.614871 3.929793 5.952885 48 H 4.613713 3.486336 4.917005 3.333117 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436393 6.398724 0.000000 9 N 9.100661 11.175416 7.627123 0.000000 10 C 1.319702 1.359452 5.716836 9.863432 0.000000 11 C 2.204624 1.319010 5.631358 11.256512 2.085747 12 C 2.431240 3.600223 3.344635 9.973125 3.468412 13 C 3.306405 4.366737 2.962402 9.985075 4.271131 14 C 4.622083 5.864333 2.476476 10.042618 5.717524 15 C 5.742165 6.868057 3.183287 10.375390 6.750397 16 C 4.726289 6.417830 1.301852 8.886860 5.984807 17 C 6.033294 8.042582 2.304955 7.760770 7.351788 18 C 5.232274 7.346796 1.379421 6.863854 6.534467 19 C 8.173213 10.307406 6.484835 1.159361 9.022274 20 C 5.595436 7.824901 2.463132 5.389185 6.814856 21 C 6.471185 8.728869 3.725667 4.831384 7.652923 22 C 7.183330 9.437138 4.870680 3.508400 8.254200 23 C 7.121625 9.322989 5.081257 2.595482 8.092789 24 C 6.330787 8.477025 4.247757 3.511519 7.298168 25 C 5.517809 7.689160 2.868507 4.834465 6.619303 26 C 4.024353 4.287813 4.429087 11.333664 4.617027 27 C 4.372394 4.324774 5.201065 11.518744 4.693296 28 C 5.442091 4.869210 6.552434 12.836603 5.519262 29 C 6.135263 5.351683 7.218100 13.914611 6.206405 30 C 5.893326 5.317935 6.687393 13.771183 6.148696 31 C 4.906086 4.807176 5.354911 12.545089 5.404211 32 H 2.098215 2.150214 6.342865 9.564094 1.080494 33 H 3.232649 2.146600 6.114366 12.199557 3.145692 34 H 3.202236 4.927493 1.966937 8.146771 4.305330 35 H 5.104495 6.116478 3.317561 10.935905 6.145195 36 H 6.901387 8.940234 3.346978 7.715121 8.209268 37 H 6.826921 9.047426 4.063638 5.635278 8.037847 38 H 7.997695 10.237885 5.828305 3.487440 9.038797 39 H 6.603433 8.626216 4.888795 3.493174 7.444745 40 H 5.139388 7.188742 2.523425 5.649302 6.209933 41 H 4.155190 4.372981 4.953636 10.722323 4.479336 42 H 7.073271 6.061213 8.293277 14.918997 7.018052 43 H 6.690708 6.008182 7.443076 14.676147 6.926322 44 H 3.255771 3.979197 4.044509 10.890347 4.123807 45 H 2.502195 4.191025 2.731030 9.126934 3.740114 46 H 5.628955 6.876462 3.004065 9.653217 6.615563 47 H 6.645649 7.868862 3.484520 10.566681 7.719458 48 H 6.080905 6.860943 4.186634 11.334628 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335048 1.553699 0.000000 14 C 4.762289 2.551280 1.564316 0.000000 15 C 5.832529 3.921637 2.558873 1.535388 0.000000 16 C 5.436215 2.965918 2.521942 1.506184 2.487804 17 C 7.210452 4.769479 4.812001 3.916854 4.687005 18 C 6.649009 4.352009 4.261480 3.669976 4.361559 19 C 10.301132 8.900601 8.905048 8.914999 9.277662 20 C 7.345711 5.317524 5.269165 4.933197 5.495957 21 C 8.312671 6.334453 6.497536 6.138744 6.788602 22 C 9.181220 7.409076 7.562002 7.335799 7.902926 23 C 9.185242 7.609005 7.601136 7.532383 7.942868 24 C 8.317271 6.786439 6.583930 6.592431 6.877378 25 C 7.354850 5.599146 5.334714 5.232531 5.566722 26 C 3.216459 2.511380 1.526214 2.538027 3.006611 27 C 3.576531 3.563397 2.531939 3.630151 3.686235 28 C 4.216904 4.698321 3.806014 4.781104 4.692900 29 C 4.543091 5.059322 4.349490 5.134538 5.135807 30 C 4.259455 4.380691 3.848675 4.428382 4.669342 31 C 3.604026 3.107279 2.563102 3.124893 3.632419 32 H 3.128629 4.454070 5.201108 6.624741 7.603788 33 H 1.080631 2.860859 3.519080 4.817725 5.829450 34 H 4.300695 2.633960 1.925157 2.514951 3.107314 35 H 4.893974 2.756402 2.167180 1.092588 2.155763 36 H 8.136139 5.727749 5.871010 4.953767 5.687189 37 H 8.550305 6.477423 6.781734 6.302584 7.069208 38 H 10.008996 8.260485 8.517884 8.265958 8.884868 39 H 8.570537 7.253296 6.931603 7.069102 7.214376 40 H 6.821206 5.133861 4.631718 4.609500 4.785482 41 H 3.857946 3.799342 2.721948 3.871903 3.835834 42 H 5.366745 6.103508 5.432286 6.186895 6.105140 43 H 4.927921 5.063783 4.697642 5.102193 5.382967 44 H 2.751294 1.090912 2.188850 2.817114 4.234469 45 H 3.312673 1.090596 2.180958 2.755736 4.191775 46 H 5.994954 4.213035 2.775187 2.167290 1.091779 47 H 6.796044 4.718853 3.511429 2.173522 1.092624 48 H 5.799534 4.243882 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229831 0.000000 21 C 4.716970 3.036166 2.503732 3.720638 1.399605 22 C 5.972828 4.412456 3.775677 2.454075 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937720 3.764165 2.455449 2.420117 25 C 4.154427 3.755271 2.486269 3.722422 1.399143 26 C 3.866664 6.242886 5.754611 10.281926 6.760437 27 C 4.885348 7.247014 6.567745 10.532132 7.383048 28 C 6.141402 8.539979 7.921681 11.870662 8.765020 29 C 6.585695 8.989287 8.557561 12.909185 9.551821 30 C 5.872034 8.206546 7.956218 12.714921 9.086098 31 C 4.524481 6.840038 6.597474 11.468006 7.751222 32 H 6.774319 7.957656 7.052846 8.817776 7.121568 33 H 5.701587 7.617248 7.188096 11.214169 8.035749 34 H 2.487025 4.230355 3.210627 7.090603 3.800890 35 H 2.119610 4.263431 4.327903 9.794813 5.699086 36 H 3.490989 1.079658 2.207286 6.609303 2.937696 37 H 4.822158 2.755161 2.728326 4.586173 2.159834 38 H 6.860841 5.079872 4.649977 2.672742 3.404138 39 H 6.179312 5.874419 4.633319 2.675159 3.403461 40 H 3.774511 4.019694 2.683992 4.596740 2.149218 41 H 4.908748 7.154323 6.300320 9.778809 6.929022 42 H 7.651475 10.057414 9.635884 13.929375 10.624354 43 H 6.513396 8.760468 8.651378 13.601939 9.856087 44 H 3.364951 5.100229 4.956951 9.801714 6.065834 45 H 2.568501 3.917419 3.500295 8.041154 4.420134 46 H 2.772273 4.813595 4.207727 8.592631 5.106697 47 H 2.698929 4.504258 4.415915 9.460090 5.607684 48 H 3.440135 5.718218 5.414470 10.252818 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013327 9.053784 9.017377 7.926566 6.721320 27 C 8.694424 9.601426 9.366918 8.164336 7.084965 28 C 10.077651 10.985412 10.729317 9.507209 8.451364 29 C 10.826224 11.833635 11.705047 10.538861 9.401739 30 C 10.295029 11.402318 11.435761 10.363495 9.137747 31 C 8.936936 10.068055 10.160360 9.137829 7.880399 32 H 7.866698 8.298169 8.033229 7.295610 6.810057 33 H 9.035070 9.989320 10.047219 9.157448 8.112840 34 H 5.114257 5.997729 5.838529 4.730274 3.554184 35 H 6.792624 8.061665 8.388934 7.537091 6.164098 36 H 2.942404 4.260644 5.270329 5.276461 4.277073 37 H 1.084686 2.134244 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259320 9.051457 8.684883 7.429755 6.452051 42 H 11.904647 12.901144 12.745067 11.559519 10.443940 43 H 11.017378 12.176820 12.294166 11.268718 10.010360 44 H 7.000545 8.154970 8.480584 7.728962 6.503499 45 H 5.335872 6.428294 6.731699 6.032330 4.856121 46 H 6.466311 7.451899 7.321332 6.158944 4.928236 47 H 6.815233 7.969929 8.110020 7.133838 5.818979 48 H 7.846047 8.947729 8.940581 7.825818 6.543764 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593562 5.534352 6.330474 7.105601 7.152843 33 H 3.019773 3.469958 3.845124 3.858305 3.447564 34 H 3.197826 3.606702 4.991609 5.875736 5.636249 35 H 2.754179 4.036327 4.995206 5.050253 4.094283 36 H 7.295973 8.321792 9.609463 10.027795 9.200216 37 H 8.305052 9.126341 10.494354 11.127867 10.472503 38 H 10.023820 10.615954 12.000482 12.818252 12.341267 39 H 8.158861 8.213239 9.504307 10.629261 10.594883 40 H 5.918619 6.168130 7.513257 8.512987 8.339963 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975960 4.909026 4.966075 4.040700 45 H 3.460738 4.470271 5.690242 6.117326 5.424886 46 H 3.333218 3.681703 4.778964 5.486075 5.257823 47 H 4.013779 4.746860 5.674727 6.000395 5.437290 48 H 2.671094 3.207125 3.963397 4.282222 3.889824 31 32 33 34 35 31 C 0.000000 32 H 6.445910 0.000000 33 H 2.996475 4.159735 0.000000 34 H 4.437078 4.940142 4.869722 0.000000 35 H 2.818411 7.125874 4.747580 3.513631 0.000000 36 H 7.836494 8.765769 8.550634 5.269031 5.208829 37 H 9.093215 8.317901 9.210025 5.642255 6.802829 38 H 10.992900 9.038512 10.823455 7.017083 8.929190 39 H 9.444482 7.353291 9.433149 5.014703 8.076482 40 H 7.139858 6.469333 7.535063 2.781774 5.624281 41 H 3.366510 5.177395 4.032939 3.162784 4.519467 42 H 3.386875 7.870637 4.620448 6.928486 6.058370 43 H 2.134826 7.948872 3.989392 6.558164 4.566269 44 H 2.807692 5.157418 2.724684 3.622856 2.577268 45 H 4.108365 4.585924 3.808686 2.526585 3.065618 46 H 4.264091 7.361913 6.146338 2.675820 3.060784 47 H 4.441084 8.569702 6.762600 3.924969 2.517530 48 H 3.087275 7.838010 5.632242 3.766532 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338943 0.000000 38 H 4.728225 2.460338 0.000000 39 H 6.286948 4.955021 4.298850 0.000000 40 H 4.741843 4.295192 4.955271 2.475048 0.000000 41 H 8.230034 8.803043 10.088259 7.376118 5.490778 42 H 11.091922 12.211019 13.890072 11.609675 9.535662 43 H 9.704483 11.110596 13.083671 11.552946 9.254548 44 H 5.990875 6.998187 8.950560 8.256202 6.085197 45 H 4.823639 5.433630 7.239481 6.611038 4.565645 46 H 5.825023 6.905029 8.480412 6.379160 4.037517 47 H 5.396762 7.009160 8.906364 7.543271 5.144447 48 H 6.716259 8.127397 9.939381 8.087552 5.699667 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962422 4.521261 0.000000 45 H 4.539020 7.172129 6.078911 1.773605 0.000000 46 H 3.520151 6.447669 6.092947 4.761681 4.400298 47 H 4.914615 6.921834 6.018967 4.921168 4.846925 48 H 3.562729 5.185066 4.589840 4.430095 4.751008 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991086755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566587071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 9.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1111 588. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000023 0.000000171 -0.000000024 2 9 0.000000180 0.000000884 0.000000637 3 9 -0.000000247 0.000000903 0.000000120 4 8 -0.000000131 0.000000232 -0.000000185 5 7 0.000000480 -0.000000489 0.000000899 6 7 0.000000254 -0.000000126 0.000000341 7 7 0.000000737 -0.000000371 0.000000792 8 7 -0.000000182 -0.000000211 -0.000000158 9 7 -0.000000216 -0.000001833 -0.000001117 10 6 0.000000323 -0.000000277 0.000000531 11 6 0.000000455 0.000000448 0.000000447 12 6 0.000000110 0.000000458 0.000000493 13 6 0.000000138 0.000000069 0.000000192 14 6 -0.000000184 0.000000458 0.000000050 15 6 -0.000000248 0.000000675 -0.000000276 16 6 -0.000000055 0.000000227 0.000000026 17 6 -0.000000029 -0.000000226 0.000000103 18 6 0.000000029 -0.000000255 -0.000000547 19 6 -0.000000004 -0.000001713 -0.000000860 20 6 -0.000000153 -0.000000677 -0.000000416 21 6 -0.000000062 -0.000000951 -0.000000240 22 6 -0.000000327 -0.000001177 -0.000000507 23 6 -0.000000106 -0.000001257 -0.000000863 24 6 -0.000000101 -0.000000971 -0.000000968 25 6 -0.000000109 -0.000000716 -0.000000683 26 6 -0.000000019 0.000000651 0.000000184 27 6 -0.000000232 0.000000648 0.000000254 28 6 0.000000155 0.000000807 0.000000090 29 6 -0.000000146 0.000001198 0.000000497 30 6 -0.000000029 0.000001186 0.000000699 31 6 0.000000134 0.000000805 0.000000414 32 1 0.000000386 -0.000000657 0.000000468 33 1 0.000000310 0.000000335 0.000000694 34 1 -0.000000135 -0.000000097 -0.000000120 35 1 0.000000015 0.000000578 0.000000221 36 1 -0.000000039 -0.000000324 -0.000000112 37 1 0.000000050 -0.000000963 -0.000000286 38 1 -0.000000023 -0.000001496 -0.000000559 39 1 -0.000000239 -0.000001009 -0.000000946 40 1 -0.000000207 -0.000000462 -0.000000595 41 1 -0.000000132 0.000000407 -0.000000065 42 1 -0.000000026 0.000001358 0.000000453 43 1 0.000000132 0.000001336 0.000000753 44 1 0.000000320 0.000000262 0.000000671 45 1 0.000000239 -0.000000053 0.000000297 46 1 -0.000000397 0.000000510 -0.000000374 47 1 -0.000000358 0.000000792 -0.000000275 48 1 -0.000000331 0.000000915 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000446 RMS 0.000000110 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 1.68D-10 DEPred=-1.71D-11 R=-9.79D+00 Trust test=-9.79D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00021 0.00103 0.00226 0.00312 Eigenvalues --- 0.00527 0.00642 0.00865 0.01155 0.01486 Eigenvalues --- 0.01601 0.01807 0.01848 0.01998 0.02018 Eigenvalues --- 0.02110 0.02149 0.02167 0.02172 0.02185 Eigenvalues --- 0.02197 0.02209 0.02215 0.02227 0.02244 Eigenvalues --- 0.02259 0.02283 0.02300 0.02384 0.02494 Eigenvalues --- 0.02556 0.02890 0.03349 0.03468 0.03826 Eigenvalues --- 0.04404 0.04881 0.05147 0.05397 0.05518 Eigenvalues --- 0.05628 0.06065 0.06296 0.06499 0.07107 Eigenvalues --- 0.07900 0.08509 0.09031 0.09375 0.12416 Eigenvalues --- 0.13548 0.14722 0.15259 0.15363 0.15697 Eigenvalues --- 0.15781 0.15852 0.15976 0.15995 0.16004 Eigenvalues --- 0.16021 0.16023 0.16041 0.16513 0.16802 Eigenvalues --- 0.17648 0.18556 0.19708 0.21352 0.21870 Eigenvalues --- 0.22090 0.22585 0.22986 0.23389 0.23683 Eigenvalues --- 0.23723 0.24091 0.24293 0.24568 0.24803 Eigenvalues --- 0.24999 0.25046 0.25655 0.26871 0.27930 Eigenvalues --- 0.28220 0.28698 0.29579 0.30626 0.31240 Eigenvalues --- 0.32706 0.33507 0.34069 0.34301 0.34546 Eigenvalues --- 0.34590 0.34729 0.34799 0.35011 0.35355 Eigenvalues --- 0.35409 0.35505 0.35575 0.35667 0.35756 Eigenvalues --- 0.35861 0.35949 0.36306 0.36648 0.36871 Eigenvalues --- 0.38563 0.39171 0.40793 0.41662 0.42416 Eigenvalues --- 0.43201 0.44083 0.45124 0.45767 0.46094 Eigenvalues --- 0.46586 0.46746 0.47020 0.47578 0.48161 Eigenvalues --- 0.48695 0.49160 0.49382 0.52170 0.53133 Eigenvalues --- 0.53347 0.54090 0.56829 0.58842 0.60726 Eigenvalues --- 0.63631 0.69464 1.27985 Eigenvalue 1 is 1.34D-09 Eigenvector: D65 D67 D63 D76 D75 1 0.35987 0.33729 0.33138 -0.25496 -0.20069 D66 D19 D74 D68 D18 1 0.18323 -0.17147 -0.16977 0.16065 -0.15482 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-9.96182709D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.47140 0.55104 -0.15570 0.11921 0.01404 Iteration 1 RMS(Cart)= 0.00026372 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 3.27945 0.00000 0.00000 0.00001 0.00001 3.27947 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53570 0.00000 0.00000 -0.00003 -0.00003 2.53567 R5 2.64895 0.00000 0.00000 -0.00002 -0.00002 2.64893 R6 1.83714 0.00000 0.00000 -0.00003 -0.00003 1.83711 R7 2.55464 0.00000 0.00000 -0.00001 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00002 0.00002 2.56901 R12 2.49257 0.00000 0.00000 -0.00002 -0.00002 2.49255 R13 2.46014 0.00000 0.00000 0.00001 0.00001 2.46015 R14 2.60673 0.00000 0.00000 0.00002 0.00002 2.60675 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.93607 0.00000 0.00000 0.00002 0.00002 2.93608 R19 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06150 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00006 0.00006 2.95619 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90146 0.00000 0.00000 0.00002 0.00002 2.90148 R24 2.84628 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 -0.00003 -0.00003 2.06467 R26 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R27 2.06476 0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00002 0.00002 2.78695 R32 2.71388 0.00000 0.00000 0.00004 0.00004 2.71392 R33 2.64487 0.00000 0.00000 0.00002 0.00002 2.64489 R34 2.64400 0.00000 0.00000 0.00002 0.00003 2.64402 R35 2.61833 0.00000 0.00000 0.00001 0.00001 2.61834 R36 2.04976 0.00000 0.00000 -0.00001 -0.00001 2.04975 R37 2.64401 0.00000 0.00000 0.00004 0.00004 2.64405 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00003 0.00003 2.64296 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00001 0.00001 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00001 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61781 0.00000 0.00000 0.00001 0.00001 2.61782 R48 2.62741 0.00000 0.00000 -0.00001 -0.00001 2.62739 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 0.00002 0.00002 1.86725 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10681 0.00000 0.00000 -0.00001 -0.00001 2.10681 A5 2.26125 0.00000 0.00000 0.00003 0.00003 2.26127 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 0.00001 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00001 1.95886 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01127 A10 2.12195 0.00000 0.00000 0.00001 0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 -0.00002 -0.00002 2.14402 A14 2.20988 0.00000 0.00000 0.00002 0.00002 2.20990 A15 1.95484 0.00000 0.00000 -0.00002 -0.00002 1.95483 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00005 0.00005 1.85577 A18 1.92853 0.00000 0.00000 -0.00006 -0.00006 1.92847 A19 1.91802 0.00000 0.00000 0.00006 0.00006 1.91808 A20 1.89863 0.00000 0.00000 -0.00003 -0.00003 1.89861 A21 1.91665 0.00000 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-0.03567 0.00000 0.00000 -0.00027 -0.00027 -0.03594 D49 -3.14105 0.00000 0.00000 -0.00013 -0.00013 -3.14118 D50 2.03797 0.00000 0.00000 -0.00028 -0.00028 2.03769 D51 -1.06741 0.00000 0.00000 -0.00014 -0.00014 -1.06755 D52 -2.13562 0.00000 0.00000 -0.00026 -0.00026 -2.13588 D53 1.04219 0.00000 0.00000 -0.00012 -0.00012 1.04207 D54 1.00219 0.00000 0.00000 -0.00006 -0.00007 1.00213 D55 3.10025 0.00000 0.00000 -0.00004 -0.00004 3.10020 D56 -1.08982 0.00000 0.00000 -0.00007 -0.00007 -1.08989 D57 -1.13642 0.00000 0.00000 -0.00005 -0.00005 -1.13647 D58 0.96163 0.00000 0.00000 -0.00003 -0.00003 0.96160 D59 3.05475 0.00000 0.00000 -0.00005 -0.00005 3.05470 D60 3.07976 0.00000 0.00000 -0.00003 -0.00003 3.07973 D61 -1.10537 0.00000 0.00000 -0.00001 -0.00001 -1.10538 D62 0.98775 0.00000 0.00000 -0.00003 -0.00003 0.98771 D63 2.36330 0.00000 0.00000 -0.00001 0.00000 2.36330 D64 -0.79129 0.00000 0.00000 0.00003 0.00003 -0.79126 D65 -1.77245 0.00000 0.00000 -0.00001 -0.00001 -1.77246 D66 1.35614 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-3.13747 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00731 D86 3.13869 0.00000 0.00000 0.00001 0.00001 3.13870 D87 -3.11393 0.00000 0.00000 0.00003 0.00003 -3.11390 D88 0.01748 0.00000 0.00000 0.00001 0.00001 0.01749 D89 3.14010 0.00000 0.00000 -0.00004 -0.00004 3.14006 D90 0.00201 0.00000 0.00000 -0.00001 -0.00001 0.00200 D91 0.00865 0.00000 0.00000 -0.00003 -0.00003 0.00862 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00002 0.00002 3.13956 D94 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D95 -0.00556 0.00000 0.00000 -0.00001 -0.00001 -0.00557 D96 3.13828 0.00000 0.00000 -0.00004 -0.00004 3.13823 D97 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00014 D98 -3.13653 0.00000 0.00000 -0.00003 -0.00003 -3.13656 D99 3.13919 0.00000 0.00000 0.00005 0.00005 3.13924 D100 0.00281 0.00000 0.00000 0.00001 0.00001 0.00282 D101 -3.10662 0.00000 0.00000 0.00016 0.00016 -3.10646 D102 0.02493 0.00000 0.00000 0.00010 0.00010 0.02503 D103 0.00069 0.00000 0.00000 0.00003 0.00003 0.00072 D104 3.13225 0.00000 0.00000 -0.00003 -0.00003 3.13222 D105 -0.02620 0.00000 0.00000 -0.00013 -0.00013 -0.02633 D106 3.10458 0.00000 0.00000 -0.00016 -0.00016 3.10442 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00184 0.00000 0.00000 -0.00003 -0.00002 -0.00186 D109 3.14068 0.00000 0.00000 -0.00004 -0.00004 3.14064 D110 0.00094 0.00000 0.00000 -0.00002 -0.00002 0.00091 D111 0.00921 0.00000 0.00000 0.00002 0.00002 0.00923 D112 -3.13053 0.00000 0.00000 0.00004 0.00004 -3.13049 D113 -3.14120 0.00000 0.00000 0.00002 0.00002 -3.14117 D114 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 -0.00003 -0.00003 3.13862 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 -0.00003 -0.00003 3.14130 D119 -3.13975 0.00000 0.00000 0.00003 0.00003 -3.13972 D120 0.00123 0.00000 0.00000 0.00001 0.00001 0.00124 D121 3.13231 0.00000 0.00000 -0.00002 -0.00002 3.13229 D122 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13967 0.00000 0.00000 0.00004 0.00004 -3.13964 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001089 0.000006 NO RMS Displacement 0.000264 0.000004 NO Predicted change in Energy=-2.348308D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988587 7.925222 6.666871 2 9 0 -2.032351 10.799808 2.837122 3 9 0 2.387990 9.510649 -0.021158 4 8 0 1.075738 8.398555 4.442510 5 7 0 1.120372 11.153633 5.092829 6 7 0 2.125566 10.890921 5.957746 7 7 0 2.740010 12.499298 4.489682 8 7 0 -0.505256 7.357813 6.483520 9 7 0 3.779633 4.284994 11.994453 10 6 0 3.068351 11.722318 5.555809 11 6 0 1.508549 12.107384 4.225734 12 6 0 -0.107328 10.392682 5.135051 13 6 0 -0.066204 9.167923 4.179916 14 6 0 -1.360690 8.308861 4.362954 15 6 0 -1.357945 7.090868 3.428112 16 6 0 -1.491231 7.853064 5.792573 17 6 0 -2.205420 7.240774 8.035487 18 6 0 -0.886457 7.012546 7.763485 19 6 0 2.993238 4.750131 11.280765 20 6 0 0.113045 6.438051 8.683246 21 6 0 -0.104020 6.415708 10.065748 22 6 0 0.834703 5.860829 10.920561 23 6 0 2.016724 5.324539 10.398161 24 6 0 2.249231 5.351396 9.019290 25 6 0 1.301626 5.905062 8.172524 26 6 0 0.048517 9.657383 2.738867 27 6 0 1.174598 9.344677 1.979945 28 6 0 1.292424 9.826640 0.686206 29 6 0 0.322550 10.622984 0.099508 30 6 0 -0.806452 10.941928 0.845646 31 6 0 -0.922094 10.458067 2.137236 32 1 0 4.026026 11.775027 6.053352 33 1 0 0.869230 12.477964 3.437262 34 1 0 0.945606 7.984956 5.312621 35 1 0 -2.220656 8.939427 4.125122 36 1 0 -2.753207 7.028012 8.941203 37 1 0 -1.004626 6.851674 10.484527 38 1 0 0.662405 5.848734 11.990694 39 1 0 3.167391 4.937910 8.617887 40 1 0 1.476092 5.923475 7.103228 41 1 0 1.956148 8.733457 2.410677 42 1 0 0.451213 10.983348 -0.913829 43 1 0 -1.596972 11.561068 0.438586 44 1 0 -0.943477 11.046182 4.882347 45 1 0 -0.223968 10.055840 6.165741 46 1 0 -0.470089 6.482082 3.609989 47 1 0 -2.246834 6.478194 3.596390 48 1 0 -1.352471 7.410950 2.383764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883095 0.000000 3 F 8.726448 5.419511 0.000000 4 O 4.657313 4.243054 4.783626 0.000000 5 N 5.457453 3.892694 5.518977 2.831141 0.000000 6 N 5.954224 5.199507 6.141768 3.099995 1.351856 7 N 7.647166 5.328663 5.422510 4.425847 2.190395 8 N 2.553920 5.241714 7.437499 2.783596 4.357170 9 N 9.351107 12.652220 13.176458 9.014671 10.093676 10 C 7.234562 5.853157 6.037957 4.032039 2.081436 11 C 6.608621 4.021937 5.054952 3.740285 1.346171 12 C 4.091025 3.025217 5.795781 2.419876 1.445018 13 C 4.033556 2.886500 4.877453 1.401754 2.486849 14 C 2.846975 2.997351 5.892141 2.439376 3.844622 15 C 3.720847 3.815800 5.637803 2.943104 5.041765 16 C 1.735419 4.208421 7.182994 2.951197 4.266599 17 C 1.718990 6.302355 9.547841 5.001594 5.918665 18 C 2.540569 6.318662 8.806996 4.098794 5.320561 19 C 8.194599 11.539075 12.278531 7.984331 9.099617 20 C 3.987176 7.602948 9.506991 4.770136 6.011865 21 C 4.706562 8.671323 10.841330 6.078184 6.976890 22 C 6.080554 9.897247 11.638518 6.961559 7.877680 23 C 6.763078 10.175603 11.234926 6.767926 7.932739 24 C 6.292313 9.286353 9.952303 5.622204 7.096293 25 C 4.975336 7.971227 9.017586 4.492387 6.088093 26 C 5.258669 2.375879 3.621105 2.354193 2.988105 27 C 6.427615 3.624456 2.346120 2.639914 3.600736 28 C 7.596762 4.077698 1.341819 4.024449 4.605305 29 C 7.834016 3.615433 2.349019 4.937311 5.084423 30 C 6.910057 2.342862 3.606156 4.790491 4.668621 31 C 5.585991 1.356207 4.063609 3.680654 3.659373 32 H 8.025098 6.928140 6.686572 4.764407 3.122749 33 H 6.785321 3.405223 4.803358 4.206512 2.134906 34 H 4.161183 4.787454 5.732137 0.972158 3.181095 35 H 2.842326 2.270556 6.225556 3.355517 4.123304 36 H 2.456211 7.211511 10.626349 6.064441 6.843635 37 H 4.434309 8.667571 11.355589 6.574704 7.217540 38 H 6.781197 10.750011 12.675640 7.977940 8.713911 39 H 7.115235 9.737372 9.805636 5.812474 7.433138 40 H 4.912307 7.368003 8.028465 3.655917 5.614516 41 H 6.574104 4.512183 2.589273 2.239559 3.708061 42 H 8.868561 4.502378 2.591681 5.980096 6.046214 43 H 7.344896 2.553829 4.505053 5.759884 5.404807 44 H 4.136109 2.330084 6.123796 3.358662 2.077335 45 H 3.526157 3.860497 6.737749 2.721278 2.040475 46 H 4.215449 4.656259 5.525039 2.599142 5.152841 47 H 3.474470 4.393045 6.615439 3.929782 5.952910 48 H 4.613715 3.485991 4.917665 3.333166 5.240387 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436272 6.398594 0.000000 9 N 9.100332 11.174846 7.627115 0.000000 10 C 1.319704 1.359460 5.716661 9.862852 0.000000 11 C 2.204622 1.319000 5.631290 11.256136 2.085751 12 C 2.431231 3.600232 3.344719 9.973150 3.468415 13 C 3.306548 4.366790 2.962407 9.985011 4.271235 14 C 4.622162 5.864433 2.476501 10.042619 5.717604 15 C 5.742326 6.868136 3.183372 10.375445 6.750520 16 C 4.726212 6.417821 1.301856 8.886870 5.984728 17 C 6.033077 8.042517 2.304964 7.760858 7.351578 18 C 5.232090 7.346666 1.379433 6.863893 6.534240 19 C 8.172924 10.306916 6.484831 1.159362 9.021760 20 C 5.595234 7.824682 2.463139 5.389213 6.814556 21 C 6.471033 8.728751 3.725710 4.831418 7.652685 22 C 7.183153 9.436931 4.870707 3.508435 8.253896 23 C 7.121358 9.322577 5.081240 2.595506 8.092334 24 C 6.330456 8.476480 4.247710 3.511544 7.297623 25 C 5.517509 7.688708 2.868456 4.834489 6.618836 26 C 4.024541 4.287887 4.429120 11.333563 4.617198 27 C 4.372426 4.324457 5.201127 11.518549 4.693216 28 C 5.442054 4.868782 6.552526 12.836374 5.519107 29 C 6.135276 5.351477 7.218186 13.914426 6.206382 30 C 5.893462 5.318063 6.687467 13.771087 6.148881 31 C 4.906312 4.807457 5.354952 12.545031 5.404501 32 H 2.098221 2.150225 6.342660 9.563367 1.080495 33 H 3.232635 2.146594 6.114314 12.199210 3.145692 34 H 3.202050 4.927109 1.967057 8.146675 4.305004 35 H 5.104555 6.116682 3.317550 10.935885 6.145319 36 H 6.901123 8.940159 3.346977 7.715211 8.209015 37 H 6.826812 9.047437 4.063694 5.635323 8.037697 38 H 7.997559 10.237755 5.828355 3.487465 9.038546 39 H 6.603036 8.625504 4.888741 3.493185 7.444080 40 H 5.139014 7.188154 2.523312 5.649337 6.209378 41 H 4.155124 4.372444 4.953681 10.722065 4.479078 42 H 7.073228 6.060910 8.293377 14.918783 7.017956 43 H 6.690853 6.008417 7.443146 14.676076 6.926558 44 H 3.255705 3.979172 4.044732 10.890523 4.123769 45 H 2.502185 4.191041 2.731201 9.127178 3.740124 46 H 5.629143 6.876445 3.004217 9.653319 6.615651 47 H 6.645754 7.868944 3.484586 10.566735 7.719543 48 H 6.081142 6.861092 4.186717 11.334701 6.942149 11 12 13 14 15 11 C 0.000000 12 C 2.525494 0.000000 13 C 3.335023 1.553708 0.000000 14 C 4.762368 2.551345 1.564348 0.000000 15 C 5.832532 3.921691 2.558899 1.535397 0.000000 16 C 5.436259 2.966005 2.521947 1.506188 2.487847 17 C 7.210525 4.769596 4.812024 3.916871 4.687066 18 C 6.648994 4.352130 4.261506 3.670006 4.361640 19 C 10.300822 8.900657 8.905006 8.915008 9.277716 20 C 7.345624 5.317647 5.269185 4.933229 5.496037 21 C 8.312721 6.334676 6.497625 6.138820 6.788696 22 C 9.181189 7.409268 7.562063 7.335859 7.903006 23 C 9.184993 7.609074 7.601103 7.532385 7.942915 24 C 8.316860 6.786402 6.583818 6.592389 6.877410 25 C 7.354507 5.599119 5.334617 5.232494 5.566768 26 C 3.216361 2.511304 1.526222 2.538116 3.006691 27 C 3.575981 3.563192 2.531937 3.630335 3.686545 28 C 4.216250 4.698077 3.806020 4.781332 4.693287 29 C 4.542663 5.059103 4.349490 5.134728 5.136099 30 C 4.259403 4.380575 3.848690 4.428507 4.669468 31 C 3.604178 3.107252 2.563116 3.124944 3.632404 32 H 3.128632 4.454074 5.201260 6.624837 7.603972 33 H 1.080624 2.860866 3.518940 4.817766 5.829339 34 H 4.300307 2.633884 1.925147 2.515111 3.107590 35 H 4.894185 2.756458 2.167228 1.092575 2.155751 36 H 8.136229 5.727868 5.871035 4.953790 5.687256 37 H 8.550499 6.477714 6.781870 6.302684 7.069303 38 H 10.009059 8.260739 8.517989 8.266049 8.884961 39 H 8.569955 7.253170 6.931431 7.069037 7.214407 40 H 6.820686 5.133688 4.631509 4.609393 4.785505 41 H 3.857223 3.799102 2.721925 3.872090 3.836207 42 H 5.366240 6.103262 5.432286 6.187109 6.105481 43 H 4.928003 5.063689 4.697653 5.102288 5.383036 44 H 2.751313 1.090901 2.188806 2.817226 4.234512 45 H 3.312714 1.090591 2.181006 2.755742 4.191847 46 H 5.994846 4.213099 2.775190 2.167313 1.091782 47 H 6.796084 4.718917 3.511451 2.173525 1.092616 48 H 5.799551 4.243900 2.822694 2.173362 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432206 0.000000 18 C 2.226369 1.365920 0.000000 19 C 7.736854 6.615224 5.704543 0.000000 20 C 3.596103 2.537566 1.474791 4.229857 0.000000 21 C 4.717030 3.036211 2.503765 3.720674 1.399617 22 C 5.972875 4.412511 3.775708 2.454113 2.420651 23 C 6.317486 5.203911 4.268412 1.436145 2.793714 24 C 5.537247 4.937767 3.764174 2.455471 2.420131 25 C 4.154387 3.755300 2.486270 3.722443 1.399156 26 C 3.866718 6.242948 5.754661 10.281854 6.760466 27 C 4.885456 7.247104 6.567809 10.531978 7.383063 28 C 6.141556 8.540113 7.921775 11.870484 8.765051 29 C 6.585837 8.989424 8.557658 12.909047 9.551865 30 C 5.872145 8.206671 7.956314 12.714861 9.086163 31 C 4.524538 6.840122 6.597543 11.467977 7.751277 32 H 6.774211 7.957338 7.052537 8.817124 7.121171 33 H 5.701663 7.617434 7.188146 11.213891 8.035715 34 H 2.487152 4.230458 3.210728 7.090532 3.800946 35 H 2.119584 4.263403 4.327891 9.794801 5.699082 36 H 3.491012 1.079657 2.207263 6.609381 2.937685 37 H 4.822240 2.755195 2.728353 4.586218 2.159835 38 H 6.860918 5.079947 4.650024 2.672772 3.404160 39 H 6.179263 5.874477 4.633336 2.675166 3.403487 40 H 3.774406 4.019691 2.683962 4.596769 2.149219 41 H 4.908843 7.154386 6.300357 9.778594 6.929000 42 H 7.651640 10.057575 9.635996 13.929214 10.624403 43 H 6.513497 8.760596 8.651476 13.601902 9.856159 44 H 3.365197 5.100580 4.957260 9.801925 6.066131 45 H 2.568547 3.917486 3.500474 8.041421 4.420386 46 H 2.772362 4.813732 4.207884 8.592735 5.106850 47 H 2.698966 4.504311 4.415975 9.460136 5.607739 48 H 3.440160 5.718257 5.414545 10.252891 6.540470 21 22 23 24 25 21 C 0.000000 22 C 1.385567 0.000000 23 C 2.408049 1.399172 0.000000 24 C 2.786687 2.423890 1.398595 0.000000 25 C 2.412653 2.787774 2.408700 1.386187 0.000000 26 C 8.013420 9.053840 9.017325 7.926435 6.721221 27 C 8.694477 9.601424 9.366806 8.164160 7.084851 28 C 10.077714 10.985408 10.729193 9.507027 8.451261 29 C 10.826314 11.833664 11.704957 10.538703 9.401647 30 C 10.295162 11.402406 11.435730 10.363382 9.137677 31 C 8.937070 10.068155 10.160347 9.137728 7.880323 32 H 7.866315 8.297711 8.032650 7.294986 6.809533 33 H 9.035209 9.989366 10.047007 9.157041 8.112504 34 H 5.114340 5.997767 5.838479 4.730166 3.554118 35 H 6.792668 8.061698 8.388911 7.537024 6.164033 36 H 2.942399 4.260665 5.270369 5.276507 4.277096 37 H 1.084682 2.134252 3.386467 3.871091 3.400034 38 H 2.148088 1.083982 2.155255 3.405085 3.871718 39 H 3.870700 3.405220 2.154738 1.084026 2.148211 40 H 3.393460 3.871348 3.392284 2.143901 1.083592 41 H 8.259320 9.051395 8.684716 7.429535 6.451906 42 H 11.904736 12.901165 12.744963 11.559351 10.443850 43 H 11.017526 12.176927 12.294154 11.268619 10.010298 44 H 7.000973 8.155357 8.480814 7.729054 6.503604 45 H 5.336198 6.428625 6.731961 6.032517 4.856293 46 H 6.466470 7.452040 7.321436 6.159033 4.928351 47 H 6.815288 7.969974 8.110051 7.133871 5.819024 48 H 7.846147 8.947822 8.940646 7.825869 6.543827 26 27 28 29 30 26 C 0.000000 27 C 1.393487 0.000000 28 C 2.406111 1.385616 0.000000 29 C 2.823774 2.428188 1.385292 0.000000 30 C 2.442399 2.786108 2.382135 1.390357 0.000000 31 C 1.394684 2.379180 2.721815 2.393464 1.384087 32 H 5.593819 5.534428 6.330486 7.105716 7.153118 33 H 3.019437 3.469078 3.844076 3.857513 3.447286 34 H 3.197809 3.606661 4.991572 5.875707 5.636244 35 H 2.754326 4.036553 4.995500 5.050528 4.094502 36 H 7.296041 8.321880 9.609600 10.027945 9.200360 37 H 8.305200 9.126445 10.494472 11.128018 10.472701 38 H 10.023919 10.615981 12.000504 12.818318 12.341404 39 H 8.158656 8.212983 9.504038 10.629016 10.594686 40 H 5.918419 6.167945 7.513095 8.512822 8.339796 41 H 2.144856 1.081639 2.146947 3.403008 3.867638 42 H 3.906730 3.403301 2.146095 1.083175 2.163143 43 H 3.409244 3.869079 3.379078 2.163225 1.083492 44 H 2.739949 3.975587 4.908577 4.965629 4.040371 45 H 3.460705 4.470193 5.690103 6.117149 5.424743 46 H 3.333218 3.681914 4.779228 5.486240 5.257847 47 H 4.013879 4.747191 5.675175 6.000767 5.437482 48 H 2.671203 3.207561 3.963928 4.282602 3.889954 31 32 33 34 35 31 C 0.000000 32 H 6.446258 0.000000 33 H 2.996480 4.159737 0.000000 34 H 4.437077 4.939869 4.869283 0.000000 35 H 2.818550 7.125990 4.747819 3.513742 0.000000 36 H 7.836595 8.765377 8.550870 5.269114 5.208814 37 H 9.093413 8.317582 9.210343 5.642371 6.802901 38 H 10.993054 9.038082 10.823616 7.017144 8.929258 39 H 9.444304 7.352569 9.432541 5.014539 8.076393 40 H 7.139671 6.468776 7.534515 2.781617 5.624147 41 H 3.366502 5.177319 4.031948 3.162708 4.519673 42 H 3.386870 7.870683 4.619589 6.928452 6.058674 43 H 2.134826 7.949181 3.989349 6.558162 4.566457 44 H 2.807485 5.157366 2.724734 3.622827 2.577400 45 H 4.108287 4.585923 3.808722 2.526713 3.065496 46 H 4.264009 7.362088 6.146072 2.676150 3.060783 47 H 4.441110 8.569824 6.762574 3.925233 2.517521 48 H 3.087219 7.838321 5.632090 3.766808 2.474332 36 37 38 39 40 36 H 0.000000 37 H 2.338905 0.000000 38 H 4.728266 2.460370 0.000000 39 H 6.287014 4.955055 4.298882 0.000000 40 H 4.741848 4.295195 4.955300 2.475080 0.000000 41 H 8.230087 8.803087 10.088217 7.375821 5.490581 42 H 11.092098 12.211172 13.890125 11.609417 9.535507 43 H 9.704636 11.110814 13.083835 11.552763 9.254384 44 H 5.991254 6.998718 8.951029 8.256179 6.085126 45 H 4.823689 5.433969 7.239854 6.611169 4.565691 46 H 5.825161 6.905186 8.480559 6.379245 4.037621 47 H 5.396826 7.009208 8.906415 7.543324 5.144492 48 H 6.716302 8.127493 9.939485 8.087606 5.699710 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950676 2.521478 0.000000 44 H 4.457093 5.961943 4.520970 0.000000 45 H 4.538955 7.171921 6.078746 1.773575 0.000000 46 H 3.520464 6.447878 6.092927 4.761722 4.400476 47 H 4.914996 6.922280 6.019107 4.921274 4.846968 48 H 3.563244 5.185501 4.589877 4.430023 4.751033 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773421 1.772113 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329261 0.0729458 0.0654498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5963481702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5538979842 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000146 0.000003 -0.000014 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 903. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2810 2691. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 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 -0.000002103 -0.000003221 0.000000125 2 9 0.000005249 -0.000000549 0.000000042 3 9 0.000006027 -0.000001292 -0.000005188 4 8 0.000006646 0.000007275 0.000002232 5 7 0.000001784 0.000011486 0.000012389 6 7 0.000011089 -0.000015952 -0.000011053 7 7 0.000016057 -0.000012888 -0.000002934 8 7 -0.000004967 -0.000002511 0.000001864 9 7 -0.000002812 -0.000002207 -0.000003747 10 6 -0.000013297 0.000018305 0.000010815 11 6 -0.000010631 -0.000006797 0.000006005 12 6 -0.000002477 -0.000006951 -0.000008840 13 6 -0.000010053 -0.000000238 -0.000011296 14 6 0.000018874 0.000002050 0.000002669 15 6 0.000004981 0.000005703 0.000003830 16 6 0.000004459 -0.000001760 0.000007327 17 6 0.000006632 -0.000000513 0.000000180 18 6 0.000005025 0.000002658 -0.000006655 19 6 -0.000009513 0.000006313 -0.000006772 20 6 0.000005268 -0.000001079 -0.000000589 21 6 0.000005297 -0.000003902 -0.000010785 22 6 0.000014269 -0.000006697 -0.000010953 23 6 0.000000072 -0.000002342 0.000001693 24 6 -0.000003736 0.000000379 0.000013204 25 6 -0.000007900 0.000004059 0.000006272 26 6 -0.000008432 -0.000001579 -0.000000518 27 6 0.000007241 -0.000001761 -0.000001014 28 6 -0.000012890 0.000003464 0.000008188 29 6 0.000008862 0.000000193 -0.000004434 30 6 -0.000001208 -0.000000037 0.000006062 31 6 -0.000006156 0.000003782 0.000002304 32 1 -0.000000252 -0.000001711 -0.000000846 33 1 -0.000002213 0.000004244 -0.000002791 34 1 -0.000005080 -0.000009932 0.000008536 35 1 -0.000003789 0.000008083 -0.000003564 36 1 -0.000004411 0.000000996 -0.000001277 37 1 -0.000002016 -0.000001011 0.000001972 38 1 -0.000000407 -0.000000820 -0.000002285 39 1 -0.000004121 -0.000000814 -0.000000497 40 1 0.000000483 -0.000002370 -0.000001084 41 1 -0.000001840 0.000002125 -0.000003105 42 1 -0.000001278 0.000001207 0.000000032 43 1 -0.000000077 0.000000667 -0.000000329 44 1 -0.000007505 0.000004845 0.000000625 45 1 0.000006500 -0.000001467 0.000003756 46 1 -0.000002177 0.000002681 0.000000873 47 1 -0.000003993 -0.000002021 0.000001319 48 1 0.000000518 0.000001909 -0.000001758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018874 RMS 0.000006191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021569 RMS 0.000003943 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= 1.53D-08 DEPred=-2.35D-10 R=-6.51D+01 Trust test=-6.51D+01 RLast= 1.30D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00017 0.00175 0.00251 0.00305 Eigenvalues --- 0.00480 0.00619 0.00772 0.01130 0.01384 Eigenvalues --- 0.01594 0.01708 0.01791 0.01843 0.02025 Eigenvalues --- 0.02091 0.02148 0.02153 0.02175 0.02177 Eigenvalues --- 0.02181 0.02208 0.02216 0.02227 0.02237 Eigenvalues --- 0.02247 0.02282 0.02291 0.02310 0.02375 Eigenvalues --- 0.02505 0.02707 0.03054 0.03488 0.04366 Eigenvalues --- 0.04749 0.05000 0.05091 0.05385 0.05618 Eigenvalues --- 0.05746 0.05956 0.06157 0.06309 0.07411 Eigenvalues --- 0.07574 0.08044 0.08895 0.09176 0.11799 Eigenvalues --- 0.13246 0.14023 0.14622 0.15467 0.15627 Eigenvalues --- 0.15785 0.15856 0.15978 0.15991 0.16001 Eigenvalues --- 0.16010 0.16030 0.16053 0.16774 0.17142 Eigenvalues --- 0.17659 0.18320 0.19242 0.20275 0.21448 Eigenvalues --- 0.21762 0.22190 0.22824 0.23018 0.23219 Eigenvalues --- 0.23750 0.23971 0.24147 0.24423 0.24503 Eigenvalues --- 0.24959 0.25006 0.25227 0.25857 0.27107 Eigenvalues --- 0.27603 0.28394 0.29459 0.30092 0.30832 Eigenvalues --- 0.31691 0.32804 0.34081 0.34201 0.34517 Eigenvalues --- 0.34611 0.34709 0.34808 0.34917 0.35169 Eigenvalues --- 0.35437 0.35461 0.35511 0.35572 0.35655 Eigenvalues --- 0.35792 0.35989 0.36041 0.36324 0.36812 Eigenvalues --- 0.37859 0.38336 0.40826 0.41935 0.42233 Eigenvalues --- 0.42724 0.43279 0.44761 0.45438 0.45888 Eigenvalues --- 0.46099 0.46438 0.47049 0.47460 0.48101 Eigenvalues --- 0.48305 0.48634 0.50338 0.51116 0.52832 Eigenvalues --- 0.53489 0.53690 0.55513 0.57297 0.59279 Eigenvalues --- 0.63109 0.67895 1.27726 Eigenvalue 1 is 1.02D-08 Eigenvector: D76 D36 D61 D29 D70 1 0.20118 -0.18106 -0.18081 0.17606 -0.17226 D60 D58 D52 D57 D37 1 -0.17215 -0.16363 0.15542 -0.15498 -0.15327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-8.13170765D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01276 0.36993 0.65562 -0.04554 0.00722 Iteration 1 RMS(Cart)= 0.00024970 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 3.27947 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53567 0.00001 0.00003 0.00000 0.00003 2.53570 R5 2.64893 0.00000 0.00002 0.00000 0.00002 2.64895 R6 1.83711 0.00001 0.00003 0.00000 0.00003 1.83714 R7 2.55464 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54389 -0.00001 -0.00001 0.00000 -0.00001 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56901 -0.00001 -0.00002 0.00000 -0.00001 2.56899 R12 2.49255 0.00001 0.00002 0.00000 0.00002 2.49257 R13 2.46015 -0.00001 -0.00001 0.00000 -0.00001 2.46014 R14 2.60675 -0.00001 -0.00002 0.00000 -0.00002 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04208 0.00001 0.00001 0.00000 0.00001 2.04210 R18 2.93608 0.00000 -0.00002 0.00000 -0.00002 2.93606 R19 2.06150 0.00001 0.00002 0.00000 0.00002 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95619 -0.00002 -0.00006 0.00001 -0.00006 2.95613 R22 2.88414 0.00000 -0.00001 -0.00001 -0.00002 2.88412 R23 2.90148 -0.00001 -0.00002 -0.00001 -0.00002 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84627 R25 2.06467 0.00001 0.00003 0.00000 0.00003 2.06469 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06475 0.00000 0.00001 0.00000 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78695 -0.00001 -0.00002 0.00000 -0.00002 2.78693 R32 2.71392 -0.00002 -0.00004 0.00000 -0.00004 2.71388 R33 2.64489 -0.00001 -0.00002 0.00000 -0.00002 2.64487 R34 2.64402 -0.00001 -0.00002 0.00000 -0.00003 2.64400 R35 2.61834 0.00000 -0.00001 0.00000 -0.00001 2.61833 R36 2.04975 0.00000 0.00001 0.00000 0.00001 2.04976 R37 2.64405 -0.00002 -0.00004 0.00000 -0.00004 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64296 -0.00001 -0.00003 0.00000 -0.00003 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 -0.00001 0.00000 -0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00001 0.00001 0.00000 0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 -0.00001 0.00000 -0.00001 2.61843 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61782 0.00000 -0.00001 0.00000 -0.00001 2.61781 R48 2.62739 0.00000 0.00001 0.00000 0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86725 0.00000 -0.00002 0.00000 -0.00001 1.86724 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10681 0.00000 0.00001 -0.00001 0.00000 2.10680 A5 2.26127 0.00000 -0.00003 0.00001 -0.00002 2.26126 A6 1.78637 0.00000 -0.00001 0.00000 -0.00001 1.78636 A7 1.78504 0.00000 -0.00001 0.00000 0.00000 1.78503 A8 1.95886 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01127 0.00000 0.00001 0.00000 0.00001 2.01128 A10 2.12195 0.00000 -0.00001 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 -0.00001 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14402 0.00000 0.00002 0.00000 0.00002 2.14404 A14 2.20990 0.00000 -0.00002 0.00000 -0.00002 2.20988 A15 1.95483 0.00000 0.00002 0.00000 0.00001 1.95484 A16 1.90602 0.00000 0.00001 0.00001 0.00001 1.90603 A17 1.85577 0.00000 -0.00005 -0.00001 -0.00006 1.85570 A18 1.92847 0.00000 0.00006 0.00001 0.00006 1.92854 A19 1.91808 0.00000 -0.00006 0.00000 -0.00006 1.91802 A20 1.89861 0.00000 0.00003 0.00000 0.00003 1.89864 A21 1.91671 0.00000 -0.00006 0.00000 -0.00006 1.91665 A22 1.92921 0.00000 0.00001 0.00000 0.00001 1.92922 A23 1.86676 0.00000 0.00005 0.00000 0.00005 1.86681 A24 1.91671 0.00000 -0.00004 0.00000 -0.00003 1.91667 A25 1.90670 0.00001 0.00010 0.00000 0.00010 1.90681 A26 1.92707 -0.00001 -0.00006 0.00000 -0.00006 1.92701 A27 1.94218 0.00000 0.00001 0.00000 0.00001 1.94219 A28 1.92726 0.00000 0.00003 0.00000 0.00002 1.92728 A29 1.88485 0.00000 -0.00004 0.00000 -0.00004 1.88481 A30 1.91559 0.00000 -0.00004 0.00001 -0.00003 1.91556 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88920 0.00000 0.00003 0.00000 0.00003 1.88922 A33 1.92023 0.00000 -0.00002 0.00001 -0.00001 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92803 0.00000 0.00001 0.00000 0.00001 1.92804 A36 1.89996 0.00000 -0.00001 0.00000 -0.00001 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89193 0.00000 0.00001 0.00000 0.00001 1.89194 A39 1.98439 0.00000 0.00001 0.00000 0.00001 1.98440 A40 2.14169 0.00000 0.00002 0.00000 0.00001 2.14170 A41 2.15704 0.00000 -0.00003 0.00000 -0.00003 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11205 -0.00001 -0.00004 0.00000 -0.00004 2.11201 A44 2.24472 0.00000 0.00004 0.00000 0.00004 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08162 0.00000 0.00002 0.00000 0.00002 2.08164 A47 2.20846 0.00000 -0.00002 0.00000 -0.00002 2.20845 A48 2.11430 0.00000 -0.00002 0.00000 -0.00002 2.11429 A49 2.09032 0.00001 0.00003 0.00000 0.00003 2.09035 A50 2.07856 0.00000 -0.00001 0.00000 -0.00001 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09869 0.00000 0.00001 0.00000 0.00001 2.09870 A53 2.07750 0.00000 -0.00001 0.00000 -0.00001 2.07748 A54 2.08921 0.00000 0.00001 0.00000 0.00001 2.08923 A55 2.10115 0.00000 -0.00002 0.00000 -0.00002 2.10113 A56 2.09278 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09502 0.00000 0.00002 0.00000 0.00002 2.09503 A59 2.09576 0.00000 -0.00001 0.00000 -0.00001 2.09575 A60 2.09009 0.00000 0.00001 0.00000 0.00001 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10037 0.00000 -0.00002 0.00000 -0.00002 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08347 0.00000 0.00002 0.00000 0.00002 2.08348 A65 2.09384 0.00000 -0.00002 0.00000 -0.00001 2.09383 A66 2.09787 0.00000 0.00001 0.00000 0.00001 2.09788 A67 2.14017 0.00000 -0.00001 0.00000 -0.00001 2.14016 A68 2.04461 0.00000 0.00001 0.00000 0.00001 2.04462 A69 2.09344 0.00000 -0.00001 0.00000 -0.00001 2.09343 A70 2.08729 0.00000 0.00002 0.00000 0.00002 2.08731 A71 2.10242 0.00000 0.00000 0.00000 -0.00001 2.10241 A72 2.07114 0.00000 -0.00001 0.00000 -0.00001 2.07114 A73 2.07572 0.00000 -0.00001 0.00000 -0.00001 2.07571 A74 2.13632 0.00000 0.00002 0.00000 0.00002 2.13633 A75 2.06361 0.00000 -0.00001 0.00000 -0.00001 2.06359 A76 2.09937 0.00000 0.00002 0.00000 0.00002 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00001 0.00000 0.00001 2.08111 A79 2.11990 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00001 2.08219 A81 2.08492 0.00000 -0.00001 0.00000 -0.00001 2.08492 A82 2.05091 0.00000 0.00001 0.00000 0.00001 2.05093 A83 2.14730 0.00000 -0.00001 0.00000 -0.00001 2.14729 A84 3.14009 0.00000 0.00001 0.00000 0.00001 3.14010 A85 3.14377 0.00000 0.00005 0.00000 0.00006 3.14382 D1 -0.00069 0.00000 0.00005 0.00000 0.00005 -0.00064 D2 3.12911 0.00000 0.00002 0.00001 0.00002 3.12913 D3 0.00842 0.00000 -0.00002 0.00000 -0.00002 0.00840 D4 -3.11023 0.00000 -0.00001 0.00000 -0.00001 -3.11024 D5 1.21022 0.00000 0.00028 0.00000 0.00028 1.21050 D6 -0.90727 0.00000 0.00035 0.00001 0.00036 -0.90691 D7 -3.00584 0.00001 0.00039 0.00001 0.00040 -3.00544 D8 0.00656 0.00001 0.00011 0.00000 0.00012 0.00668 D9 3.08197 0.00000 -0.00008 -0.00001 -0.00009 3.08188 D10 -0.00841 0.00000 -0.00004 0.00000 -0.00004 -0.00845 D11 3.13700 0.00000 -0.00001 0.00000 -0.00001 3.13698 D12 -3.07619 0.00000 0.00018 0.00001 0.00019 -3.07600 D13 0.06922 0.00000 0.00020 0.00001 0.00021 0.06943 D14 -1.60731 0.00001 0.00031 -0.00002 0.00029 -1.60702 D15 2.53389 0.00000 0.00022 -0.00003 0.00019 2.53407 D16 0.48810 0.00000 0.00021 -0.00003 0.00018 0.48828 D17 1.45338 0.00000 0.00007 -0.00003 0.00004 1.45342 D18 -0.68861 0.00000 -0.00002 -0.00005 -0.00006 -0.68867 D19 -2.73439 0.00000 -0.00002 -0.00005 -0.00007 -2.73446 D20 -0.00285 -0.00001 -0.00016 0.00000 -0.00016 -0.00301 D21 3.13175 0.00000 0.00000 0.00000 0.00001 3.13176 D22 -0.00196 0.00001 0.00014 0.00000 0.00014 -0.00182 D23 -3.13644 0.00000 -0.00003 0.00000 -0.00003 -3.13647 D24 0.00612 -0.00001 -0.00006 0.00000 -0.00006 0.00606 D25 -3.13946 0.00000 -0.00008 0.00000 -0.00008 -3.13955 D26 -0.00727 0.00000 -0.00006 0.00000 -0.00006 -0.00733 D27 -3.13694 0.00000 -0.00002 -0.00001 -0.00003 -3.13698 D28 0.01417 0.00000 0.00004 0.00001 0.00004 0.01422 D29 -3.13899 0.00000 0.00003 0.00001 0.00004 -3.13895 D30 0.92541 0.00000 0.00019 -0.00001 0.00018 0.92559 D31 3.05038 0.00000 0.00014 -0.00002 0.00013 3.05051 D32 -1.11688 -0.00001 0.00011 -0.00001 0.00009 -1.11678 D33 3.05460 0.00001 0.00025 0.00000 0.00025 3.05485 D34 -1.10361 0.00000 0.00020 -0.00001 0.00020 -1.10341 D35 1.01231 0.00000 0.00017 0.00000 0.00017 1.01248 D36 -1.13324 0.00001 0.00028 0.00001 0.00029 -1.13295 D37 0.99174 0.00000 0.00024 0.00000 0.00024 0.99198 D38 3.10766 0.00000 0.00020 0.00000 0.00020 3.10787 D39 -1.02884 0.00000 0.00001 0.00000 0.00000 -1.02884 D40 1.10302 0.00000 -0.00002 0.00000 -0.00001 1.10300 D41 -3.11762 0.00000 0.00001 0.00000 0.00001 -3.11761 D42 3.13685 0.00001 0.00009 0.00000 0.00010 3.13695 D43 -1.01448 0.00000 0.00007 0.00001 0.00008 -1.01440 D44 1.04807 0.00001 0.00010 0.00001 0.00010 1.04817 D45 1.03321 0.00000 0.00003 0.00000 0.00003 1.03324 D46 -3.11812 0.00000 0.00001 0.00000 0.00001 -3.11810 D47 -1.05557 0.00000 0.00003 0.00000 0.00004 -1.05553 D48 -0.03594 0.00000 0.00027 0.00000 0.00026 -0.03568 D49 -3.14118 0.00000 0.00013 0.00000 0.00013 -3.14105 D50 2.03769 0.00000 0.00028 0.00000 0.00028 2.03797 D51 -1.06755 0.00000 0.00014 0.00000 0.00014 -1.06741 D52 -2.13588 0.00000 0.00026 0.00000 0.00026 -2.13562 D53 1.04207 0.00000 0.00012 0.00000 0.00013 1.04220 D54 1.00213 0.00000 0.00006 0.00003 0.00009 1.00222 D55 3.10020 0.00000 0.00004 0.00003 0.00007 3.10027 D56 -1.08989 0.00000 0.00006 0.00003 0.00009 -1.08980 D57 -1.13647 0.00000 0.00005 0.00003 0.00008 -1.13639 D58 0.96160 0.00000 0.00002 0.00003 0.00006 0.96166 D59 3.05470 0.00000 0.00005 0.00003 0.00008 3.05478 D60 3.07973 0.00000 0.00003 0.00003 0.00006 3.07978 D61 -1.10538 0.00000 0.00001 0.00003 0.00004 -1.10535 D62 0.98771 0.00000 0.00003 0.00002 0.00006 0.98777 D63 2.36330 0.00000 0.00000 -0.00006 -0.00005 2.36325 D64 -0.79126 0.00000 -0.00003 -0.00005 -0.00008 -0.79134 D65 -1.77246 0.00000 0.00001 -0.00006 -0.00005 -1.77251 D66 1.35616 0.00000 -0.00002 -0.00006 -0.00008 1.35608 D67 0.30342 0.00000 0.00002 -0.00006 -0.00004 0.30338 D68 -2.85114 0.00000 -0.00001 -0.00005 -0.00007 -2.85121 D69 -0.01440 0.00000 0.00000 0.00000 -0.00001 -0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10204 0.00000 -0.00002 0.00000 -0.00003 3.10201 D72 -0.02699 0.00000 -0.00002 0.00000 -0.00002 -0.02701 D73 2.82951 0.00000 -0.00009 0.00003 -0.00006 2.82944 D74 -0.31134 0.00000 -0.00012 0.00003 -0.00009 -0.31143 D75 -0.32523 0.00000 -0.00009 0.00003 -0.00006 -0.32529 D76 2.81711 0.00000 -0.00012 0.00003 -0.00009 2.81702 D77 3.12945 0.00000 -0.00001 0.00000 -0.00001 3.12944 D78 -0.03278 0.00000 -0.00001 0.00000 0.00000 -0.03278 D79 -0.01288 0.00000 0.00002 0.00000 0.00002 -0.01286 D80 3.10808 0.00000 0.00002 0.00000 0.00002 3.10810 D81 -3.13306 0.00000 0.00003 0.00000 0.00003 -3.13303 D82 0.00339 0.00000 -0.00001 0.00000 -0.00001 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13747 0.00000 -0.00004 0.00000 -0.00004 -3.13751 D85 0.00731 0.00000 -0.00002 0.00000 -0.00002 0.00728 D86 3.13870 0.00000 -0.00001 0.00000 -0.00001 3.13869 D87 -3.11390 0.00000 -0.00003 0.00000 -0.00003 -3.11393 D88 0.01749 0.00000 -0.00001 0.00000 -0.00002 0.01748 D89 3.14006 0.00000 0.00004 0.00000 0.00004 3.14010 D90 0.00200 0.00000 0.00001 0.00000 0.00001 0.00201 D91 0.00862 0.00000 0.00003 0.00000 0.00002 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 -0.00001 -3.12944 D93 3.13956 0.00000 -0.00002 0.00000 -0.00002 3.13954 D94 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D95 -0.00557 0.00000 0.00001 0.00000 0.00001 -0.00556 D96 3.13823 0.00000 0.00004 0.00000 0.00004 3.13828 D97 -0.00014 0.00000 -0.00002 0.00000 -0.00002 -0.00015 D98 -3.13656 0.00000 0.00003 0.00000 0.00002 -3.13653 D99 3.13924 0.00000 -0.00005 0.00000 -0.00005 3.13919 D100 0.00282 0.00000 -0.00001 0.00000 -0.00001 0.00281 D101 -3.10646 0.00000 -0.00016 0.00000 -0.00016 -3.10662 D102 0.02503 0.00000 -0.00010 0.00001 -0.00010 0.02494 D103 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D104 3.13222 0.00000 0.00003 0.00000 0.00003 3.13225 D105 -0.02633 0.00000 0.00013 0.00000 0.00013 -0.02620 D106 3.10442 0.00000 0.00016 0.00000 0.00016 3.10458 D107 -3.13261 0.00000 -0.00001 0.00000 0.00000 -3.13262 D108 -0.00186 0.00000 0.00002 0.00000 0.00003 -0.00183 D109 3.14064 0.00000 0.00004 0.00000 0.00004 3.14068 D110 0.00091 0.00000 0.00002 0.00000 0.00002 0.00093 D111 0.00923 0.00000 -0.00002 0.00000 -0.00002 0.00921 D112 -3.13049 0.00000 -0.00004 0.00000 -0.00004 -3.13053 D113 -3.14117 0.00000 -0.00002 0.00000 -0.00002 -3.14120 D114 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13862 0.00000 0.00003 0.00000 0.00003 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14130 0.00000 0.00003 0.00000 0.00003 3.14133 D119 -3.13972 0.00000 -0.00003 0.00000 -0.00003 -3.13976 D120 0.00124 0.00000 -0.00001 0.00000 -0.00001 0.00123 D121 3.13229 0.00000 0.00002 0.00000 0.00002 3.13231 D122 0.00134 0.00000 -0.00001 0.00000 -0.00001 0.00133 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13964 0.00000 -0.00004 0.00000 -0.00004 -3.13968 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000965 0.000006 NO RMS Displacement 0.000250 0.000004 NO Predicted change in Energy=-1.534225D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988487 7.925224 6.666769 2 9 0 -2.032114 10.800137 2.837362 3 9 0 2.387646 9.510164 -0.021456 4 8 0 1.075914 8.398715 4.442611 5 7 0 1.120306 11.153829 5.092954 6 7 0 2.125733 10.890964 5.957560 7 7 0 2.739758 12.499650 4.489660 8 7 0 -0.505160 7.357784 6.483464 9 7 0 3.779320 4.284764 11.994614 10 6 0 3.068344 11.722550 5.555614 11 6 0 1.508238 12.107737 4.225935 12 6 0 -0.107281 10.392689 5.135197 13 6 0 -0.066066 9.168028 4.179958 14 6 0 -1.360495 8.308919 4.362927 15 6 0 -1.357650 7.090928 3.428102 16 6 0 -1.491109 7.853086 5.792523 17 6 0 -2.205349 7.240765 8.035392 18 6 0 -0.886383 7.012525 7.763413 19 6 0 2.993019 4.749996 11.280887 20 6 0 0.113074 6.438022 8.683203 21 6 0 -0.104022 6.415765 10.065689 22 6 0 0.834640 5.860871 10.920552 23 6 0 2.016612 5.324452 10.398231 24 6 0 2.249142 5.351206 9.019377 25 6 0 1.301613 5.904909 8.172551 26 6 0 0.048604 9.657475 2.738912 27 6 0 1.174549 9.344570 1.979863 28 6 0 1.292225 9.826380 0.686057 29 6 0 0.322366 10.622772 0.099410 30 6 0 -0.806489 10.941925 0.845691 31 6 0 -0.922001 10.458219 2.137348 32 1 0 4.026137 11.775202 6.052934 33 1 0 0.868719 12.478460 3.437681 34 1 0 0.945605 7.984846 5.312585 35 1 0 -2.220465 8.939479 4.125029 36 1 0 -2.753195 7.028006 8.941075 37 1 0 -1.004611 6.851806 10.484438 38 1 0 0.662301 5.848861 11.990678 39 1 0 3.167250 4.937585 8.618006 40 1 0 1.476113 5.923209 7.103257 41 1 0 1.956081 8.733279 2.410516 42 1 0 0.450896 10.982992 -0.913995 43 1 0 -1.597005 11.561094 0.438665 44 1 0 -0.943575 11.046109 4.882715 45 1 0 -0.223679 10.055672 6.165862 46 1 0 -0.469823 6.482144 3.610100 47 1 0 -2.246564 6.478253 3.596294 48 1 0 -1.352045 7.410991 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883045 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657299 4.243052 4.783707 0.000000 5 N 5.457377 3.892370 5.519508 2.831178 0.000000 6 N 5.954313 5.199190 6.141973 3.099757 1.351859 7 N 7.647090 5.328152 5.423208 4.425863 2.190394 8 N 2.553919 5.241702 7.437409 2.783598 4.357249 9 N 9.351048 12.652198 13.176779 9.014752 10.093925 10 C 7.234608 5.852727 6.038353 4.031927 2.081430 11 C 6.608452 4.021448 5.055796 3.740415 1.346163 12 C 4.090898 3.025069 5.796084 2.419827 1.445022 13 C 4.033527 2.886466 4.877462 1.401766 2.486855 14 C 2.846975 2.997430 5.891890 2.439365 3.844584 15 C 3.720839 3.816032 5.637321 2.943088 5.041742 16 C 1.735412 4.208416 7.182826 2.951199 4.266589 17 C 1.718988 6.302274 9.547700 5.001561 5.918614 18 C 2.540569 6.318598 8.806909 4.098763 5.320578 19 C 8.194545 11.539033 12.278788 7.984389 9.099816 20 C 3.987162 7.602877 9.506988 4.770115 6.011925 21 C 4.706513 8.671158 10.841320 6.078104 6.976842 22 C 6.080504 9.897100 11.638587 6.961508 7.877685 23 C 6.763050 10.175561 11.235111 6.767969 7.932903 24 C 6.292305 9.286405 9.952527 5.622328 7.096584 25 C 4.975341 7.971276 9.017709 4.492489 6.088346 26 C 5.258582 2.375869 3.621112 2.354238 2.988166 27 C 6.427481 3.624454 2.346125 2.639981 3.601069 28 C 7.596566 4.077689 1.341832 4.024515 4.605694 29 C 7.833819 3.615441 2.349018 4.937374 5.084704 30 C 6.909888 2.342864 3.606159 4.790532 4.668692 31 C 5.585882 1.356200 4.063620 3.680687 3.659303 32 H 8.025215 6.927702 6.686798 4.764202 3.122742 33 H 6.785058 3.404700 4.804534 4.206796 2.134917 34 H 4.161064 4.787421 5.732196 0.972175 3.181385 35 H 2.842360 2.270597 6.225248 3.355503 4.123224 36 H 2.456182 7.211397 10.626209 6.064412 6.843571 37 H 4.434252 8.667344 11.355531 6.574587 7.217394 38 H 6.781117 10.749800 12.675698 7.977854 8.713842 39 H 7.115224 9.737492 9.805946 5.812661 7.433549 40 H 4.912356 7.368171 8.028616 3.656135 5.614917 41 H 6.573994 4.512183 2.589264 2.239651 3.708511 42 H 8.868331 4.502383 2.591688 5.980164 6.046547 43 H 7.344729 2.553844 4.505049 5.759924 5.404818 44 H 4.135751 2.329998 6.124300 3.358679 2.077356 45 H 3.526171 3.860515 6.737915 2.721037 2.040436 46 H 4.215374 4.656494 5.524693 2.599157 5.152864 47 H 3.474477 4.393250 6.614870 3.929795 5.952883 48 H 4.613747 3.486340 4.916992 3.333093 5.240340 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436387 6.398714 0.000000 9 N 9.100673 11.175392 7.627123 0.000000 10 C 1.319701 1.359452 5.716819 9.863411 0.000000 11 C 2.204623 1.319010 5.631365 11.256514 2.085748 12 C 2.431236 3.600227 3.344665 9.973165 3.468411 13 C 3.306412 4.366724 2.962419 9.985095 4.271129 14 C 4.622077 5.864330 2.476476 10.042618 5.717517 15 C 5.742158 6.868037 3.183268 10.375363 6.750382 16 C 4.726254 6.417807 1.301852 8.886860 5.984771 17 C 6.033209 8.042523 2.304955 7.760776 7.351703 18 C 5.232230 7.346761 1.379421 6.863857 6.534415 19 C 8.173218 10.307378 6.484835 1.159361 9.022247 20 C 5.595411 7.824871 2.463133 5.389186 6.814813 21 C 6.471162 8.728852 3.725674 4.831383 7.652886 22 C 7.183318 9.437121 4.870684 3.508399 8.254168 23 C 7.121623 9.322961 5.081257 2.595483 8.092758 24 C 6.330788 8.476986 4.247752 3.511521 7.298135 25 C 5.517799 7.689120 2.868500 4.834467 6.619263 26 C 4.024382 4.287819 4.429098 11.333680 4.617053 27 C 4.372431 4.324754 5.201074 11.518755 4.693319 28 C 5.442133 4.869201 6.552442 12.836613 5.519297 29 C 6.135306 5.351706 7.218109 13.914624 6.206454 30 C 5.893363 5.317978 6.687402 13.771199 6.148746 31 C 4.906115 4.807213 5.354921 12.545105 5.404251 32 H 2.098216 2.150214 6.342838 9.564055 1.080494 33 H 3.232648 2.146601 6.114381 12.199563 3.145694 34 H 3.202221 4.927439 1.966948 8.146782 4.305290 35 H 5.104498 6.116502 3.317566 10.935912 6.145206 36 H 6.901286 8.940163 3.346978 7.715130 8.209166 37 H 6.826894 9.047420 4.063651 5.635276 8.037812 38 H 7.997684 10.237875 5.828312 3.487437 9.038767 39 H 6.603442 8.626170 4.888786 3.493177 7.444715 40 H 5.139379 7.188690 2.523409 5.649304 6.209891 41 H 4.155226 4.372933 4.953645 10.722333 4.479343 42 H 7.073317 6.061240 8.293285 14.919010 7.018106 43 H 6.690744 6.008242 7.443086 14.676165 6.926379 44 H 3.255766 3.979223 4.044545 10.890392 4.123816 45 H 2.502167 4.191020 2.731062 9.126978 3.740094 46 H 5.628958 6.876439 3.004033 9.653174 6.615550 47 H 6.645643 7.868846 3.484510 10.566667 7.719445 48 H 6.080895 6.860917 4.186613 11.334592 6.941911 11 12 13 14 15 11 C 0.000000 12 C 2.525480 0.000000 13 C 3.335032 1.553698 0.000000 14 C 4.762291 2.551283 1.564319 0.000000 15 C 5.832515 3.921635 2.558871 1.535385 0.000000 16 C 5.436206 2.965913 2.521940 1.506183 2.487807 17 C 7.210417 4.769449 4.811990 3.916853 4.687022 18 C 6.648996 4.352014 4.261486 3.669976 4.361556 19 C 10.301130 8.900638 8.905066 8.914998 9.277636 20 C 7.345706 5.317546 5.269178 4.933198 5.495944 21 C 8.312681 6.334484 6.497556 6.138750 6.788593 22 C 9.181230 7.409111 7.562022 7.335804 7.902911 23 C 9.185240 7.609039 7.601154 7.532383 7.942845 24 C 8.317256 6.786468 6.583943 6.592426 6.877351 25 C 7.354832 5.599168 5.334725 5.232525 5.566698 26 C 3.216451 2.511379 1.526211 2.538028 3.006609 27 C 3.576490 3.563394 2.531938 3.630154 3.686235 28 C 4.216869 4.698316 3.806012 4.781108 4.692904 29 C 4.543085 5.059317 4.349486 5.134541 5.135812 30 C 4.259475 4.380687 3.848671 4.428385 4.669347 31 C 3.604049 3.107276 2.563098 3.124895 3.632420 32 H 3.128629 4.454069 5.201108 6.624730 7.603771 33 H 1.080631 2.860870 3.519056 4.817732 5.829435 34 H 4.300651 2.633961 1.925161 2.514950 3.107306 35 H 4.894004 2.756412 2.167184 1.092588 2.155759 36 H 8.136094 5.727710 5.870996 4.953765 5.687212 37 H 8.550327 6.477456 6.781757 6.302598 7.069208 38 H 10.009015 8.260524 8.517907 8.265965 8.884855 39 H 8.570513 7.253322 6.931612 7.069093 7.214341 40 H 6.821173 5.133873 4.631722 4.609487 4.785452 41 H 3.857885 3.799341 2.721949 3.871907 3.835832 42 H 5.366740 6.103503 5.432283 6.186898 6.105146 43 H 4.927958 5.063779 4.697639 5.102196 5.382973 44 H 2.751327 1.090913 2.188853 2.817128 4.234479 45 H 3.312677 1.090596 2.180956 2.755734 4.191769 46 H 5.994938 4.213042 2.775199 2.167292 1.091778 47 H 6.796034 4.718852 3.511428 2.173519 1.092624 48 H 5.799509 4.243871 2.822640 2.173362 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615149 5.704509 0.000000 20 C 3.596087 2.537546 1.474782 4.229832 0.000000 21 C 4.716975 3.036166 2.503734 3.720639 1.399605 22 C 5.972832 4.412459 3.775680 2.454075 2.420639 23 C 6.317487 5.203866 4.268400 1.436124 2.793710 24 C 5.537280 4.937728 3.764166 2.455449 2.420118 25 C 4.154422 3.755277 2.486269 3.722423 1.399142 26 C 3.866662 6.242876 5.754613 10.281939 6.760446 27 C 4.885349 7.247010 6.567749 10.532142 7.383056 28 C 6.141403 8.539975 7.921685 11.870670 8.765028 29 C 6.585695 8.989279 8.557564 12.909195 9.551829 30 C 5.872033 8.206534 7.956220 12.714935 9.086106 31 C 4.524478 6.840023 6.597475 11.468020 7.751231 32 H 6.774275 7.957555 7.052778 8.817729 7.121508 33 H 5.701591 7.617236 7.188100 11.214173 8.035757 34 H 2.487021 4.230348 3.210630 7.090612 3.800899 35 H 2.119610 4.263425 4.327905 9.794819 5.699091 36 H 3.490988 1.079658 2.207287 6.609313 2.937699 37 H 4.822169 2.755156 2.728330 4.586173 2.159835 38 H 6.860847 5.079872 4.649979 2.672742 3.404138 39 H 6.179305 5.874428 4.633319 2.675160 3.403462 40 H 3.774501 4.019701 2.683990 4.596740 2.149217 41 H 4.908749 7.154322 6.300325 9.778817 6.929031 42 H 7.651475 10.057407 9.635888 13.929386 10.624363 43 H 6.513396 8.760456 8.651381 13.601954 9.856097 44 H 3.364957 5.100205 4.956964 9.801756 6.065862 45 H 2.568490 3.917379 3.500298 8.041196 4.420158 46 H 2.772269 4.813602 4.207711 8.592588 5.106670 47 H 2.698944 4.504300 4.415928 9.460077 5.607686 48 H 3.440137 5.718235 5.414465 10.252784 6.540366 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786653 2.423848 1.398579 0.000000 25 C 2.412624 2.787744 2.408693 1.386187 0.000000 26 C 8.013342 9.053801 9.017389 7.926574 6.721326 27 C 8.694437 9.601439 9.366928 8.164342 7.084970 28 C 10.077664 10.985425 10.729325 9.507214 8.451368 29 C 10.826239 11.833649 11.705058 10.538866 9.401743 30 C 10.295045 11.402335 11.435773 10.363502 9.137751 31 C 8.936952 10.068072 10.160373 9.137836 7.880404 32 H 7.866638 8.298113 8.033179 7.295562 6.810004 33 H 9.035097 9.989345 10.047225 9.157437 8.112827 34 H 5.114267 5.997740 5.838539 4.730283 3.554192 35 H 6.792636 8.061677 8.388939 7.537091 6.164096 36 H 2.942399 4.260645 5.270338 5.276473 4.277084 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155238 3.405048 3.871686 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393441 3.871320 3.392270 2.143893 1.083593 41 H 8.259332 9.051468 8.684892 7.429761 6.452058 42 H 11.904662 12.901159 12.745077 11.559524 10.443944 43 H 11.017396 12.176839 12.294181 11.268726 10.010365 44 H 7.000583 8.155012 8.480623 7.728993 6.503524 45 H 5.335906 6.428334 6.731737 6.032362 4.856146 46 H 6.466285 7.451866 7.321292 6.158902 4.928198 47 H 6.815237 7.969927 8.110010 7.133824 5.818969 48 H 7.846036 8.947710 8.940551 7.825782 6.543733 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442392 2.786108 2.382126 1.390363 0.000000 31 C 1.394683 2.379188 2.721812 2.393474 1.384085 32 H 5.593593 5.534387 6.330525 7.105664 7.152902 33 H 3.019739 3.469875 3.845038 3.858255 3.447561 34 H 3.197827 3.606703 4.991609 5.875737 5.636248 35 H 2.754181 4.036330 4.995210 5.050255 4.094286 36 H 7.295959 8.321786 9.609456 10.027784 9.200199 37 H 8.305072 9.126359 10.494372 11.127887 10.472525 38 H 10.023839 10.615969 12.000497 12.818270 12.341288 39 H 8.158864 8.213241 9.504308 10.629262 10.594885 40 H 5.918618 6.168130 7.513257 8.512984 8.339959 41 H 2.144866 1.081634 2.146936 3.403002 3.867633 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163222 1.083493 44 H 2.740185 3.975957 4.909020 4.966068 4.040694 45 H 3.460735 4.470268 5.690238 6.117320 5.424881 46 H 3.333236 3.681727 4.778992 5.486102 5.257846 47 H 4.013771 4.746856 5.674722 6.000387 5.437279 48 H 2.671077 3.207106 3.963385 4.282217 3.889825 31 32 33 34 35 31 C 0.000000 32 H 6.445954 0.000000 33 H 2.996484 4.159736 0.000000 34 H 4.437077 4.940101 4.869676 0.000000 35 H 2.818414 7.125881 4.747619 3.513633 0.000000 36 H 7.836474 8.765647 8.550617 5.269023 5.208822 37 H 9.093237 8.317841 9.210070 5.642268 6.802850 38 H 10.992921 9.038457 10.823490 7.017095 8.929204 39 H 9.444485 7.353250 9.433122 5.014709 8.076476 40 H 7.139854 6.469283 7.535030 2.781778 5.624271 41 H 3.366510 5.177417 4.032841 3.162786 4.519470 42 H 3.386876 7.870708 4.620399 6.928486 6.058373 43 H 2.134828 7.948936 3.989418 6.558164 4.566273 44 H 2.807690 5.157424 2.724731 3.622861 2.577290 45 H 4.108360 4.585900 3.808701 2.526584 3.065622 46 H 4.264110 7.361899 6.146318 2.675818 3.060784 47 H 4.441072 8.569687 6.762591 3.924974 2.517514 48 H 3.087272 7.837992 5.632212 3.766510 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338923 0.000000 38 H 4.728221 2.460336 0.000000 39 H 6.286963 4.955021 4.298849 0.000000 40 H 4.741856 4.295192 4.955270 2.475048 0.000000 41 H 8.230032 8.803059 10.088272 7.376120 5.490781 42 H 11.091912 12.211039 13.890089 11.609676 9.535660 43 H 9.704465 11.110620 13.083695 11.552948 9.254544 44 H 5.990840 6.998229 8.950607 8.256230 6.085212 45 H 4.823590 5.433665 7.239524 6.611068 4.565660 46 H 5.825036 6.905011 8.480379 6.379113 4.037477 47 H 5.396812 7.009174 8.906363 7.543250 5.144433 48 H 6.716283 8.127399 9.939365 8.087506 5.699628 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521466 0.000000 44 H 4.457460 5.962414 4.521257 0.000000 45 H 4.539019 7.172123 6.078906 1.773607 0.000000 46 H 3.520173 6.447697 6.092969 4.761698 4.400296 47 H 4.914614 6.921826 6.018955 4.921176 4.846923 48 H 3.562703 5.185064 4.589847 4.430099 4.750994 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329310 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5998715604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5574215539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000205 0.000011 0.000009 Rot= 1.000000 0.000001 -0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000178 -0.000000015 0.000000101 2 9 -0.000000504 0.000001011 0.000000808 3 9 -0.000000404 0.000000875 0.000000202 4 8 -0.000000194 0.000000653 -0.000000142 5 7 0.000001176 -0.000001380 0.000000984 6 7 -0.000000214 -0.000000415 0.000000820 7 7 0.000000123 -0.000000300 0.000000839 8 7 0.000000910 0.000000537 0.000000093 9 7 0.000000131 -0.000001841 -0.000001028 10 6 0.000000270 0.000000036 -0.000000611 11 6 -0.000000280 0.000000659 0.000000525 12 6 0.000001204 0.000001329 0.000000759 13 6 -0.000000268 -0.000001503 0.000001495 14 6 0.000001299 0.000002002 0.000000005 15 6 -0.000001584 -0.000000257 -0.000000744 16 6 -0.000001531 -0.000000138 -0.000000271 17 6 0.000000340 -0.000000341 0.000000420 18 6 -0.000000392 -0.000000631 -0.000000361 19 6 -0.000001012 -0.000001594 -0.000001270 20 6 -0.000000514 -0.000000539 -0.000000690 21 6 0.000000075 -0.000000972 -0.000000019 22 6 -0.000000709 -0.000000859 -0.000000666 23 6 0.000000724 -0.000001532 -0.000000669 24 6 -0.000000586 -0.000000797 -0.000001164 25 6 0.000000211 -0.000000925 -0.000000604 26 6 0.000000879 0.000000885 -0.000000273 27 6 -0.000000335 0.000000367 0.000000487 28 6 -0.000000156 0.000001178 -0.000000430 29 6 0.000000092 0.000001121 0.000000516 30 6 -0.000000056 0.000001037 0.000000638 31 6 0.000000454 0.000001153 -0.000000423 32 1 0.000000433 -0.000000745 0.000000730 33 1 0.000000668 0.000000332 0.000000775 34 1 -0.000000266 -0.000000142 -0.000000586 35 1 0.000000145 0.000000888 0.000000402 36 1 -0.000000043 -0.000000209 -0.000000228 37 1 0.000000129 -0.000000894 -0.000000312 38 1 -0.000000027 -0.000001444 -0.000000543 39 1 -0.000000148 -0.000001073 -0.000000975 40 1 -0.000000119 -0.000000561 -0.000000657 41 1 -0.000000127 0.000000455 0.000000140 42 1 0.000000022 0.000001326 0.000000604 43 1 0.000000039 0.000001345 0.000000877 44 1 0.000000728 0.000000088 0.000000576 45 1 -0.000000506 -0.000000169 0.000000541 46 1 0.000000100 0.000000491 -0.000000199 47 1 -0.000000017 0.000000795 -0.000000354 48 1 -0.000000339 0.000000713 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001455 RMS 0.000000271 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= -1.53D-08 DEPred=-1.53D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.28D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00132 0.00268 0.00368 0.00457 Eigenvalues --- 0.00548 0.00744 0.00823 0.01227 0.01358 Eigenvalues --- 0.01486 0.01802 0.01896 0.01971 0.02058 Eigenvalues --- 0.02097 0.02136 0.02149 0.02161 0.02179 Eigenvalues --- 0.02185 0.02211 0.02216 0.02238 0.02244 Eigenvalues --- 0.02264 0.02277 0.02300 0.02308 0.02356 Eigenvalues --- 0.02496 0.02777 0.03097 0.03893 0.04351 Eigenvalues --- 0.04786 0.04893 0.05196 0.05534 0.05614 Eigenvalues --- 0.05785 0.05936 0.06129 0.06234 0.07167 Eigenvalues --- 0.07537 0.08101 0.08770 0.09104 0.12600 Eigenvalues --- 0.13201 0.14564 0.15124 0.15495 0.15568 Eigenvalues --- 0.15654 0.15838 0.15978 0.15990 0.15999 Eigenvalues --- 0.16004 0.16024 0.16051 0.16447 0.16924 Eigenvalues --- 0.18379 0.18610 0.18740 0.21111 0.21708 Eigenvalues --- 0.21969 0.22271 0.22599 0.22861 0.23087 Eigenvalues --- 0.23462 0.23948 0.24161 0.24463 0.24569 Eigenvalues --- 0.24918 0.24971 0.25276 0.25714 0.27166 Eigenvalues --- 0.28230 0.28545 0.29189 0.29815 0.30637 Eigenvalues --- 0.31307 0.33031 0.33336 0.34097 0.34423 Eigenvalues --- 0.34573 0.34682 0.34752 0.34977 0.35169 Eigenvalues --- 0.35433 0.35501 0.35569 0.35572 0.35581 Eigenvalues --- 0.35671 0.35793 0.36062 0.36170 0.36662 Eigenvalues --- 0.37223 0.38496 0.39571 0.40671 0.41964 Eigenvalues --- 0.42802 0.43091 0.45177 0.45385 0.45808 Eigenvalues --- 0.46192 0.46351 0.46996 0.47414 0.47877 Eigenvalues --- 0.48267 0.48789 0.49419 0.50489 0.52051 Eigenvalues --- 0.52665 0.53855 0.54799 0.55608 0.59309 Eigenvalues --- 0.63210 0.67045 1.27753 Eigenvalue 1 is 1.18D-08 Eigenvector: D29 D70 D73 D52 D89 1 0.19341 -0.18760 -0.18205 0.16217 -0.16177 D50 D68 D61 D81 D60 1 0.15973 0.15403 -0.15247 -0.15080 -0.14921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-4.29399059D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08896 0.01180 0.25852 0.63752 0.00321 Iteration 1 RMS(Cart)= 0.00002665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00001 2.88413 R23 2.90146 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10680 0.00000 0.00001 0.00000 0.00001 2.10681 A5 2.26126 0.00000 -0.00001 0.00000 -0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85570 0.00000 0.00001 0.00000 0.00001 1.85571 A18 1.92854 0.00000 0.00000 0.00000 -0.00001 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 -0.00001 0.00000 -0.00001 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 -0.00001 0.00000 -0.00001 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00000 0.00000 0.00000 2.14171 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0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.091443D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925163 6.666753 2 9 0 -2.032096 10.800161 2.837370 3 9 0 2.387637 9.510122 -0.021460 4 8 0 1.075909 8.398697 4.442611 5 7 0 1.120323 11.153814 5.092962 6 7 0 2.125762 10.890943 5.957551 7 7 0 2.739755 12.499659 4.489669 8 7 0 -0.505164 7.357802 6.483467 9 7 0 3.779335 4.284810 11.994617 10 6 0 3.068362 11.722543 5.555604 11 6 0 1.508234 12.107743 4.225955 12 6 0 -0.107267 10.392683 5.135209 13 6 0 -0.066063 9.168023 4.179965 14 6 0 -1.360502 8.308934 4.362930 15 6 0 -1.357684 7.090947 3.428094 16 6 0 -1.491120 7.853082 5.792520 17 6 0 -2.205365 7.240708 8.035375 18 6 0 -0.886390 7.012511 7.763405 19 6 0 2.993029 4.750032 11.280889 20 6 0 0.113072 6.438022 8.683196 21 6 0 -0.104028 6.415761 10.065682 22 6 0 0.834638 5.860879 10.920548 23 6 0 2.016620 5.324477 10.398230 24 6 0 2.249155 5.351236 9.019378 25 6 0 1.301621 5.904926 8.172548 26 6 0 0.048611 9.657476 2.738919 27 6 0 1.174547 9.344552 1.979865 28 6 0 1.292225 9.826359 0.686057 29 6 0 0.322376 10.622764 0.099413 30 6 0 -0.806472 10.941933 0.845698 31 6 0 -0.921986 10.458231 2.137356 32 1 0 4.026160 11.775194 6.052915 33 1 0 0.868702 12.478475 3.437717 34 1 0 0.945593 7.984823 5.312582 35 1 0 -2.220462 8.939512 4.125044 36 1 0 -2.753214 7.027921 8.941049 37 1 0 -1.004624 6.851792 10.484427 38 1 0 0.662296 5.848867 11.990673 39 1 0 3.167270 4.937629 8.618010 40 1 0 1.476127 5.923230 7.103255 41 1 0 1.956071 8.733250 2.410518 42 1 0 0.450908 10.982980 -0.913992 43 1 0 -1.596982 11.561113 0.438675 44 1 0 -0.943550 11.046111 4.882720 45 1 0 -0.223679 10.055668 6.165873 46 1 0 -0.469851 6.482162 3.610071 47 1 0 -2.246593 6.478271 3.596301 48 1 0 -1.352099 7.411016 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883084 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657311 4.243056 4.783704 0.000000 5 N 5.457428 3.892366 5.519522 2.831183 0.000000 6 N 5.954377 5.199187 6.141971 3.099761 1.351859 7 N 7.647139 5.328128 5.423247 4.425888 2.190393 8 N 2.553919 5.241696 7.437395 2.783585 4.357226 9 N 9.351045 12.652182 13.176753 9.014731 10.093880 10 C 7.234670 5.852713 6.038364 4.031944 2.081428 11 C 6.608492 4.021427 5.055840 3.740436 1.346163 12 C 4.090947 3.025073 5.796092 2.419830 1.445020 13 C 4.033547 2.886472 4.877464 1.401765 2.486854 14 C 2.846979 2.997430 5.891882 2.439366 3.844579 15 C 3.720809 3.816025 5.637309 2.943099 5.041745 16 C 1.735411 4.208425 7.182820 2.951201 4.266597 17 C 1.718989 6.302300 9.547696 5.001565 5.918648 18 C 2.540568 6.318604 8.806897 4.098756 5.320579 19 C 8.194542 11.539019 12.278764 7.984369 9.099775 20 C 3.987160 7.602874 9.506970 4.770101 6.011908 21 C 4.706511 8.671153 10.841305 6.078093 6.976828 22 C 6.080502 9.897092 11.638570 6.961494 7.877661 23 C 6.763047 10.175550 11.235089 6.767951 7.932868 24 C 6.292303 9.286394 9.952500 5.622305 7.096542 25 C 4.975339 7.971268 9.017684 4.492468 6.088312 26 C 5.258601 2.375871 3.621111 2.354237 2.988163 27 C 6.427490 3.624455 2.346125 2.639979 3.601075 28 C 7.596575 4.077689 1.341832 4.024513 4.605703 29 C 7.833835 3.615441 2.349018 4.937373 5.084709 30 C 6.909911 2.342864 3.606159 4.790532 4.668692 31 C 5.585910 1.356201 4.063619 3.680688 3.659299 32 H 8.025281 6.927689 6.686803 4.764219 3.122740 33 H 6.785087 3.404670 4.804600 4.206820 2.134918 34 H 4.161070 4.787425 5.732193 0.972175 3.181394 35 H 2.842373 2.270595 6.225244 3.355502 4.123208 36 H 2.456182 7.211429 10.626205 6.064417 6.843614 37 H 4.434249 8.667341 11.355520 6.574578 7.217389 38 H 6.781115 10.749792 12.675683 7.977841 8.713821 39 H 7.115223 9.737479 9.805915 5.812636 7.433500 40 H 4.912357 7.368165 8.028587 3.656110 5.614881 41 H 6.573996 4.512184 2.589265 2.239646 3.708519 42 H 8.868345 4.502383 2.591688 5.980163 6.046553 43 H 7.344755 2.553842 4.505050 5.759924 5.404815 44 H 4.135813 2.329995 6.124300 3.358677 2.077348 45 H 3.526219 3.860514 6.737928 2.721050 2.040442 46 H 4.215352 4.656478 5.524654 2.599155 5.152859 47 H 3.474422 4.393258 6.614862 3.929796 5.952884 48 H 4.613717 3.486328 4.916997 3.333120 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436377 6.398704 0.000000 9 N 9.100631 11.175363 7.627122 0.000000 10 C 1.319702 1.359452 5.716815 9.863380 0.000000 11 C 2.204624 1.319010 5.631346 11.256478 2.085748 12 C 2.431240 3.600222 3.344641 9.973128 3.468411 13 C 3.306412 4.366730 2.962402 9.985071 4.271133 14 C 4.622081 5.864329 2.476476 10.042617 5.717521 15 C 5.742170 6.868050 3.183286 10.375389 6.750397 16 C 4.726274 6.417819 1.301853 8.886860 5.984792 17 C 6.033261 8.042562 2.304955 7.760771 7.351755 18 C 5.232247 7.346773 1.379421 6.863855 6.534436 19 C 8.173180 10.307354 6.484834 1.159361 9.022221 20 C 5.595407 7.824869 2.463132 5.389185 6.814817 21 C 6.471164 8.728851 3.725670 4.831382 7.652895 22 C 7.183306 9.437111 4.870681 3.508399 8.254166 23 C 7.121593 9.322942 5.081257 2.595482 8.092740 24 C 6.330748 8.476963 4.247755 3.511519 7.298108 25 C 5.517770 7.689104 2.868504 4.834466 6.619247 26 C 4.024375 4.287819 4.429086 11.333658 4.617046 27 C 4.372427 4.324777 5.201060 11.518731 4.693323 28 C 5.442129 4.869224 6.552429 12.836589 5.519299 29 C 6.135299 5.351711 7.218098 13.914601 6.206446 30 C 5.893355 5.317966 6.687393 13.771178 6.148732 31 C 4.906108 4.807198 5.354912 12.545085 5.404237 32 H 2.098215 2.150215 6.342840 9.564027 1.080494 33 H 3.232649 2.146600 6.114359 12.199528 3.145693 34 H 3.202236 4.927469 1.966932 8.146765 4.305317 35 H 5.104491 6.116482 3.317561 10.935904 6.145195 36 H 6.901348 8.940213 3.346978 7.715124 8.209230 37 H 6.826908 9.047426 4.063643 5.635276 8.037831 38 H 7.997677 10.237868 5.828308 3.487438 9.038769 39 H 6.603388 8.626139 4.888792 3.493175 7.444674 40 H 5.139342 7.188672 2.523420 5.649302 6.209869 41 H 4.155223 4.372971 4.953629 10.722307 4.479357 42 H 7.073310 6.061245 8.293274 14.918985 7.018098 43 H 6.690735 6.008221 7.443077 14.676143 6.926360 44 H 3.255767 3.979200 4.044526 10.890359 4.123806 45 H 2.502191 4.191025 2.731040 9.126949 3.740112 46 H 5.628963 6.876448 3.004063 9.653215 6.615561 47 H 6.645650 7.868855 3.484519 10.566683 7.719456 48 H 6.080916 6.860940 4.186632 11.334626 6.941935 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335038 1.553699 0.000000 14 C 4.762285 2.551280 1.564316 0.000000 15 C 5.832521 3.921638 2.558874 1.535388 0.000000 16 C 5.436211 2.965920 2.521941 1.506184 2.487804 17 C 7.210445 4.769479 4.811999 3.916855 4.687007 18 C 6.648998 4.352013 4.261480 3.669977 4.361559 19 C 10.301098 8.900603 8.905044 8.914997 9.277660 20 C 7.345694 5.317529 5.269163 4.933197 5.495957 21 C 8.312668 6.334468 6.497542 6.138747 6.788602 22 C 9.181210 7.409088 7.562005 7.335801 7.902925 23 C 9.185212 7.609008 7.601133 7.532382 7.942867 24 C 8.317226 6.786434 6.583920 6.592428 6.877379 25 C 7.354809 5.599139 5.334705 5.232528 5.566722 26 C 3.216455 2.511381 1.526214 2.538026 3.006608 27 C 3.576519 3.563400 2.531939 3.630149 3.686230 28 C 4.216900 4.698324 3.806014 4.781101 4.692894 29 C 4.543101 5.059325 4.349490 5.134536 5.135800 30 C 4.259473 4.380692 3.848676 4.428381 4.669335 31 C 3.604040 3.107280 2.563103 3.124893 3.632414 32 H 3.128629 4.454069 5.201113 6.624737 7.603790 33 H 1.080631 2.860860 3.519064 4.817722 5.829437 34 H 4.300673 2.633964 1.925157 2.514949 3.107314 35 H 4.893980 2.756399 2.167180 1.092588 2.155764 36 H 8.136131 5.727747 5.871008 4.953768 5.687192 37 H 8.550319 6.477446 6.781745 6.302590 7.069207 38 H 10.008995 8.260502 8.517890 8.265961 8.884867 39 H 8.570477 7.253283 6.931588 7.069097 7.214376 40 H 6.821150 5.133844 4.631701 4.609494 4.785484 41 H 3.857924 3.799345 2.721948 3.871901 3.835829 42 H 5.366758 6.103511 5.432287 6.186893 6.105132 43 H 4.927947 5.063784 4.697642 5.102192 5.382960 44 H 2.751299 1.090912 2.188850 2.817121 4.234473 45 H 3.312675 1.090596 2.180960 2.755731 4.191774 46 H 5.994939 4.213038 2.775189 2.167291 1.091779 47 H 6.796038 4.718853 3.511429 2.173522 1.092623 48 H 5.799526 4.243881 2.822656 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615144 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716972 3.036165 2.503733 3.720638 1.399606 22 C 5.972830 4.412456 3.775678 2.454074 2.420639 23 C 6.317487 5.203862 4.268398 1.436123 2.793710 24 C 5.537283 4.937724 3.764165 2.455449 2.420118 25 C 4.154425 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242886 5.754610 10.281919 6.760434 27 C 4.885346 7.247011 6.567740 10.532119 7.383041 28 C 6.141400 8.539976 7.921676 11.870648 8.765013 29 C 6.585695 8.989286 8.557559 12.909174 9.551817 30 C 5.872035 8.206548 7.956219 12.714915 9.086097 31 C 4.524482 6.840040 6.597476 11.468002 7.751223 32 H 6.774300 7.957613 7.052806 8.817708 7.121520 33 H 5.701589 7.617253 7.188094 11.214140 8.035739 34 H 2.487020 4.230348 3.210621 7.090596 3.800885 35 H 2.119610 4.263432 4.327904 9.794812 5.699087 36 H 3.490989 1.079658 2.207287 6.609307 2.937698 37 H 4.822163 2.755157 2.728328 4.586172 2.159835 38 H 6.860844 5.079870 4.649977 2.672742 3.404138 39 H 6.179309 5.874423 4.633319 2.675159 3.403462 40 H 3.774508 4.019699 2.683993 4.596739 2.149219 41 H 4.908744 7.154317 6.300312 9.778793 6.929012 42 H 7.651474 10.057414 9.635882 13.929363 10.624350 43 H 6.513398 8.760472 8.651381 13.601934 9.856088 44 H 3.364966 5.100245 4.956969 9.801726 6.065852 45 H 2.568498 3.917412 3.500300 8.041168 4.420145 46 H 2.772273 4.813597 4.207726 8.592628 5.106696 47 H 2.698930 4.504263 4.415917 9.460092 5.607686 48 H 3.440136 5.718221 5.414470 10.252815 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013331 9.053786 9.017371 7.926554 6.721308 27 C 8.694424 9.601423 9.366907 8.164318 7.084948 28 C 10.077651 10.985409 10.729305 9.507190 8.451347 29 C 10.826228 11.833635 11.705039 10.538845 9.401724 30 C 10.295036 11.402323 11.435757 10.363484 9.137737 31 C 8.936944 10.068060 10.160358 9.137820 7.880391 32 H 7.866656 8.298119 8.033167 7.295539 6.809992 33 H 9.035077 9.989319 10.047196 9.157408 8.112804 34 H 5.114256 5.997727 5.838523 4.730263 3.554171 35 H 6.792628 8.061668 8.388933 7.537089 6.164095 36 H 2.942401 4.260644 5.270333 5.276467 4.277079 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259316 9.051450 8.684869 7.429734 6.452031 42 H 11.904650 12.901144 12.745057 11.559502 10.443925 43 H 11.017387 12.176826 12.294164 11.268709 10.010351 44 H 7.000574 8.154995 8.480599 7.728965 6.503502 45 H 5.335893 6.428314 6.731713 6.032336 4.856124 46 H 6.466309 7.451896 7.321330 6.158943 4.928236 47 H 6.815231 7.969928 8.110022 7.133843 5.818985 48 H 7.846046 8.947728 8.940579 7.825817 6.543763 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721811 2.393474 1.384085 32 H 5.593585 5.534388 6.330523 7.105652 7.152885 33 H 3.019752 3.469920 3.845091 3.858291 3.447569 34 H 3.197826 3.606700 4.991607 5.875735 5.636248 35 H 2.754180 4.036327 4.995207 5.050254 4.094285 36 H 7.295971 8.321789 9.609460 10.027795 9.200218 37 H 8.305063 9.126347 10.494361 11.127879 10.472518 38 H 10.023825 10.615955 12.000483 12.818257 12.341275 39 H 8.158842 8.213214 9.504280 10.629237 10.594864 40 H 5.918600 6.168105 7.513232 8.512964 8.339944 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740178 3.975953 4.909018 4.966066 4.040692 45 H 3.460739 4.470278 5.690248 6.117328 5.424885 46 H 3.333216 3.681697 4.778956 5.486067 5.257817 47 H 4.013777 4.746855 5.674719 6.000387 5.437283 48 H 2.671090 3.207120 3.963390 4.282212 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445940 0.000000 33 H 2.996479 4.159736 0.000000 34 H 4.437078 4.940131 4.869696 0.000000 35 H 2.818413 7.125873 4.747590 3.513629 0.000000 36 H 7.836496 8.765719 8.550642 5.269024 5.208830 37 H 9.093230 8.317871 9.210051 5.642259 6.802838 38 H 10.992909 9.038468 10.823464 7.017084 8.929194 39 H 9.444466 7.353210 9.433091 5.014688 8.076477 40 H 7.139841 6.469263 7.535010 2.781752 5.624275 41 H 3.366510 5.177427 4.032892 3.162781 4.519466 42 H 3.386875 7.870694 4.620436 6.928484 6.058372 43 H 2.134826 7.948915 3.989411 6.558163 4.566271 44 H 2.807684 5.157416 2.724694 3.622862 2.577273 45 H 4.108362 4.585920 3.808690 2.526599 3.065604 46 H 4.264087 7.361915 6.146316 2.675821 3.060785 47 H 4.441079 8.569701 6.762592 3.924968 2.517530 48 H 3.087268 7.838020 5.632226 3.766532 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286956 4.955021 4.298850 0.000000 40 H 4.741851 4.295192 4.955270 2.475047 0.000000 41 H 8.230027 8.803046 10.088255 7.376090 5.490750 42 H 11.091922 12.211031 13.890076 11.609650 9.535639 43 H 9.704486 11.110613 13.083682 11.552929 9.254531 44 H 5.990890 6.998226 8.950591 8.256197 6.085189 45 H 4.823629 5.433656 7.239505 6.611039 4.565640 46 H 5.825026 6.905026 8.480407 6.379160 4.037520 47 H 5.396768 7.009157 8.906361 7.543279 5.144457 48 H 6.716263 8.127398 9.939379 8.087550 5.699666 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457456 5.962413 4.521253 0.000000 45 H 4.539030 7.172131 6.078907 1.773604 0.000000 46 H 3.520146 6.447660 6.092940 4.761686 4.400303 47 H 4.914611 6.921825 6.018959 4.921174 4.846921 48 H 3.562725 5.185056 4.589831 4.430093 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329297 0.0729435 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5995711654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5571211893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000042 -0.000015 0.000009 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2714 2646. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000117 0.000000208 0.000000034 2 9 0.000000157 0.000000988 0.000000748 3 9 -0.000000399 0.000000986 0.000000237 4 8 -0.000000269 0.000000282 0.000000005 5 7 0.000000803 -0.000000379 0.000000993 6 7 0.000000101 -0.000000409 0.000000257 7 7 0.000000511 0.000000008 0.000000698 8 7 -0.000000079 -0.000000334 -0.000000321 9 7 -0.000000257 -0.000001716 -0.000001265 10 6 0.000000233 -0.000000340 0.000000415 11 6 0.000000797 0.000000411 0.000000734 12 6 0.000000056 0.000000273 0.000000394 13 6 0.000000340 0.000000049 0.000000044 14 6 -0.000000209 0.000000175 0.000000157 15 6 -0.000000120 0.000000737 -0.000000210 16 6 -0.000000098 0.000000403 0.000000122 17 6 -0.000000048 -0.000000224 -0.000000127 18 6 -0.000000073 -0.000000139 -0.000000309 19 6 0.000000029 -0.000001966 -0.000000566 20 6 0.000000024 -0.000000683 -0.000000487 21 6 0.000000039 -0.000000911 -0.000000303 22 6 -0.000000324 -0.000001122 -0.000000598 23 6 -0.000000118 -0.000001167 -0.000000919 24 6 -0.000000211 -0.000000945 -0.000001016 25 6 -0.000000220 -0.000000774 -0.000000649 26 6 -0.000000243 0.000000620 0.000000238 27 6 -0.000000110 0.000000743 0.000000185 28 6 0.000000245 0.000000752 0.000000018 29 6 -0.000000068 0.000001175 0.000000540 30 6 0.000000042 0.000001197 0.000000606 31 6 0.000000216 0.000000624 0.000000393 32 1 0.000000394 -0.000000632 0.000000393 33 1 0.000000360 0.000000323 0.000000720 34 1 -0.000000101 -0.000000074 -0.000000085 35 1 -0.000000091 0.000000566 0.000000223 36 1 -0.000000065 -0.000000352 -0.000000095 37 1 0.000000027 -0.000000894 -0.000000253 38 1 0.000000005 -0.000001453 -0.000000522 39 1 -0.000000265 -0.000001087 -0.000000972 40 1 -0.000000230 -0.000000502 -0.000000604 41 1 -0.000000159 0.000000498 -0.000000099 42 1 -0.000000043 0.000001350 0.000000477 43 1 0.000000098 0.000001311 0.000000732 44 1 0.000000061 0.000000311 0.000000623 45 1 0.000000374 -0.000000120 0.000000250 46 1 -0.000000474 0.000000590 -0.000000382 47 1 -0.000000422 0.000000744 -0.000000250 48 1 -0.000000334 0.000000900 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000081 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= 4.27D-11 DEPred=-1.09D-10 R=-3.92D-01 Trust test=-3.92D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00040 0.00160 0.00324 0.00336 Eigenvalues --- 0.00429 0.00744 0.00796 0.01085 0.01200 Eigenvalues --- 0.01423 0.01633 0.01798 0.01836 0.01903 Eigenvalues --- 0.02062 0.02098 0.02144 0.02159 0.02168 Eigenvalues --- 0.02182 0.02204 0.02217 0.02232 0.02244 Eigenvalues --- 0.02272 0.02285 0.02307 0.02338 0.02378 Eigenvalues --- 0.02434 0.02502 0.02959 0.03490 0.03898 Eigenvalues --- 0.04277 0.04384 0.05082 0.05370 0.05498 Eigenvalues --- 0.05610 0.05942 0.06061 0.06536 0.06936 Eigenvalues --- 0.07463 0.07773 0.08604 0.09260 0.11491 Eigenvalues --- 0.12295 0.12887 0.14496 0.14784 0.15201 Eigenvalues --- 0.15486 0.15714 0.15884 0.15982 0.15996 Eigenvalues --- 0.16011 0.16033 0.16062 0.16149 0.16422 Eigenvalues --- 0.17311 0.17813 0.19885 0.20454 0.20554 Eigenvalues --- 0.20974 0.22073 0.22096 0.22769 0.23097 Eigenvalues --- 0.23497 0.24004 0.24235 0.24489 0.24735 Eigenvalues --- 0.24887 0.25018 0.25285 0.25787 0.26712 Eigenvalues --- 0.27235 0.27781 0.29174 0.29585 0.29864 Eigenvalues --- 0.30494 0.31233 0.33104 0.34165 0.34320 Eigenvalues --- 0.34485 0.34606 0.34654 0.34805 0.35383 Eigenvalues --- 0.35412 0.35497 0.35515 0.35553 0.35600 Eigenvalues --- 0.35640 0.35927 0.36171 0.36220 0.36389 Eigenvalues --- 0.38038 0.38603 0.39849 0.40960 0.41563 Eigenvalues --- 0.42585 0.42961 0.44418 0.45435 0.45594 Eigenvalues --- 0.46187 0.46625 0.46779 0.47448 0.47928 Eigenvalues --- 0.48202 0.48861 0.49623 0.50487 0.52390 Eigenvalues --- 0.52822 0.53825 0.54093 0.55921 0.59434 Eigenvalues --- 0.62955 0.67031 1.27618 Eigenvalue 1 is 5.67D-09 Eigenvector: A85 D1 D18 D19 D3 1 -0.24795 -0.22016 -0.21727 -0.21226 0.19390 D26 D17 D55 D58 D67 1 0.18183 -0.17578 -0.17224 -0.17223 -0.15574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-4.36124445D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.59714 0.12290 -0.00229 0.16309 0.11915 Iteration 1 RMS(Cart)= 0.00018307 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 3.27945 0.00000 0.00000 -0.00001 -0.00001 3.27944 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 -0.00001 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00001 0.00001 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73071 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71388 0.00000 0.00000 0.00003 0.00003 2.71391 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 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0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 0.00003 0.00003 -3.13965 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001061 0.000006 NO RMS Displacement 0.000183 0.000004 NO Predicted change in Energy=-5.203183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988444 7.925272 6.666839 2 9 0 -2.032104 10.800059 2.837321 3 9 0 2.387694 9.510033 -0.021413 4 8 0 1.075971 8.398834 4.442755 5 7 0 1.120282 11.154026 5.092865 6 7 0 2.125724 10.891355 5.957509 7 7 0 2.739623 12.499909 4.489415 8 7 0 -0.505118 7.357839 6.483534 9 7 0 3.779176 4.284267 11.994528 10 6 0 3.068274 11.722965 5.555462 11 6 0 1.508137 12.107865 4.225734 12 6 0 -0.107271 10.392825 5.135188 13 6 0 -0.066020 9.168098 4.180024 14 6 0 -1.360440 8.308988 4.363005 15 6 0 -1.357595 7.090985 3.428191 16 6 0 -1.491064 7.853160 5.792600 17 6 0 -2.205305 7.240829 8.035469 18 6 0 -0.886350 7.012561 7.763472 19 6 0 2.992919 4.749643 11.280847 20 6 0 0.113085 6.437993 8.683234 21 6 0 -0.104019 6.415687 10.065718 22 6 0 0.834609 5.860707 10.920559 23 6 0 2.016560 5.324243 10.398212 24 6 0 2.249098 5.351052 9.019354 25 6 0 1.301595 5.904844 8.172557 26 6 0 0.048647 9.657450 2.738944 27 6 0 1.174594 9.344516 1.979912 28 6 0 1.292264 9.826261 0.686078 29 6 0 0.322399 10.622616 0.099393 30 6 0 -0.806474 10.941772 0.845647 31 6 0 -0.921984 10.458122 2.137324 32 1 0 4.026060 11.775756 6.052783 33 1 0 0.868593 12.478429 3.437427 34 1 0 0.945581 7.984936 5.312707 35 1 0 -2.220408 8.939549 4.125095 36 1 0 -2.753162 7.028062 8.941141 37 1 0 -1.004596 6.851737 10.484482 38 1 0 0.662260 5.848640 11.990685 39 1 0 3.167179 4.937385 8.617963 40 1 0 1.476097 5.923169 7.103264 41 1 0 1.956139 8.733264 2.410599 42 1 0 0.450929 10.982796 -0.914025 43 1 0 -1.596998 11.560908 0.438586 44 1 0 -0.943600 11.046188 4.882675 45 1 0 -0.223638 10.055861 6.165874 46 1 0 -0.469748 6.482225 3.610179 47 1 0 -2.246489 6.478289 3.596417 48 1 0 -1.352023 7.411035 2.383831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883051 0.000000 3 F 8.726227 5.419515 0.000000 4 O 4.657282 4.243045 4.783741 0.000000 5 N 5.457460 3.892340 5.519500 2.831199 0.000000 6 N 5.954452 5.199177 6.142002 3.099859 1.351857 7 N 7.647171 5.328066 5.423171 4.425916 2.190392 8 N 2.553916 5.241701 7.437381 2.783575 4.357399 9 N 9.351035 12.652311 13.176786 9.014780 10.094368 10 C 7.234740 5.852684 6.038360 4.032026 2.081432 11 C 6.608503 4.021362 5.055750 3.740425 1.346164 12 C 4.090957 3.025065 5.796093 2.419819 1.445027 13 C 4.033538 2.886457 4.877469 1.401762 2.486866 14 C 2.846978 2.997378 5.891871 2.439371 3.844596 15 C 3.720825 3.815929 5.637264 2.943136 5.041757 16 C 1.735407 4.208398 7.182809 2.951189 4.266671 17 C 1.718987 6.302290 9.547684 5.001534 5.918746 18 C 2.540560 6.318611 8.806881 4.098733 5.320756 19 C 8.194534 11.539130 12.278791 7.984410 9.100221 20 C 3.987146 7.602905 9.506953 4.770085 6.012168 21 C 4.706499 8.671213 10.841301 6.078072 6.977107 22 C 6.080485 9.897170 11.638574 6.961486 7.877998 23 C 6.763028 10.175623 11.235086 6.767960 7.933245 24 C 6.292280 9.286437 9.952478 5.622319 7.096905 25 C 4.975314 7.971287 9.017657 4.492473 6.088619 26 C 5.258585 2.375870 3.621111 2.354247 2.988158 27 C 6.427474 3.624455 2.346126 2.640007 3.601076 28 C 7.596559 4.077690 1.341831 4.024543 4.605682 29 C 7.833816 3.615442 2.349016 4.937395 5.084661 30 C 6.909886 2.342865 3.606158 4.790544 4.668651 31 C 5.585883 1.356202 4.063618 3.680693 3.659284 32 H 8.025370 6.927665 6.686823 4.764328 3.122745 33 H 6.785062 3.404570 4.804437 4.206755 2.134916 34 H 4.160983 4.787386 5.732229 0.972178 3.181507 35 H 2.842375 2.270532 6.225237 3.355502 4.123190 36 H 2.456175 7.211415 10.626192 6.064384 6.843711 37 H 4.434246 8.667416 11.355528 6.574553 7.217641 38 H 6.781104 10.749894 12.675702 7.977838 8.714174 39 H 7.115198 9.737521 9.805893 5.812671 7.433890 40 H 4.912332 7.368161 8.028551 3.656135 5.615173 41 H 6.573988 4.512185 2.589265 2.239686 3.708543 42 H 8.868328 4.502383 2.591688 5.980187 6.046494 43 H 7.344733 2.553848 4.505047 5.759934 5.404764 44 H 4.135788 2.329999 6.124326 3.358673 2.077359 45 H 3.526262 3.860524 6.737915 2.721004 2.040450 46 H 4.215374 4.656388 5.524586 2.599196 5.152890 47 H 3.474442 4.393162 6.614817 3.929824 5.952900 48 H 4.613725 3.486208 4.916958 3.333176 5.240337 6 7 8 9 10 6 N 0.000000 7 N 2.262657 0.000000 8 N 4.436639 6.398886 0.000000 9 N 9.101270 11.176053 7.627128 0.000000 10 C 1.319704 1.359452 5.717060 9.864136 0.000000 11 C 2.204621 1.319009 5.631483 11.257019 2.085750 12 C 2.431257 3.600226 3.344766 9.973440 3.468427 13 C 3.306480 4.366729 2.962432 9.985180 4.271179 14 C 4.622164 5.864326 2.476470 10.042618 5.717578 15 C 5.742279 6.868031 3.183244 10.375269 6.750469 16 C 4.726413 6.417888 1.301853 8.886863 5.984914 17 C 6.033412 8.042682 2.304957 7.760761 7.351912 18 C 5.232507 7.346980 1.379419 6.863859 6.534696 19 C 8.173774 10.307974 6.484842 1.159360 9.022912 20 C 5.595777 7.825193 2.463123 5.389195 6.815205 21 C 6.471532 8.729215 3.725664 4.831404 7.653303 22 C 7.183750 9.437568 4.870674 3.508425 8.254671 23 C 7.122113 9.323458 5.081247 2.595495 8.093328 24 C 6.331278 8.477448 4.247739 3.511528 7.298690 25 C 5.518235 7.689495 2.868485 4.834474 6.619733 26 C 4.024417 4.287782 4.429088 11.333745 4.617063 27 C 4.372487 4.324745 5.201051 11.518789 4.693357 28 C 5.442156 4.869149 6.552418 12.836646 5.519293 29 C 6.135285 5.351588 7.218088 13.914676 6.206390 30 C 5.893340 5.317860 6.687388 13.771278 6.148682 31 C 4.906122 4.807140 5.354911 12.545193 5.404226 32 H 2.098219 2.150218 6.343116 9.564920 1.080495 33 H 3.232645 2.146601 6.114433 12.199990 3.145695 34 H 3.202465 4.927614 1.966879 8.146837 4.305533 35 H 5.104522 6.116437 3.317568 10.935933 6.145202 36 H 6.901494 8.940339 3.346982 7.715116 8.209388 37 H 6.827218 9.047755 4.063645 5.635301 8.038183 38 H 7.998119 10.238352 5.828307 3.487469 9.039286 39 H 6.603969 8.626673 4.888778 3.493178 7.445320 40 H 5.139809 7.189034 2.523401 5.649304 6.210342 41 H 4.155320 4.372978 4.953622 10.722347 4.479432 42 H 7.073280 6.061099 8.293264 14.919058 7.018020 43 H 6.690700 6.008096 7.443076 14.676258 6.926286 44 H 3.255762 3.979207 4.044618 10.890668 4.123809 45 H 2.502192 4.191038 2.731202 9.127268 3.740123 46 H 5.629108 6.876455 3.004017 9.653066 6.615669 47 H 6.645762 7.868841 3.484454 10.566487 7.719532 48 H 6.080997 6.860881 4.186602 11.334521 6.941974 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335009 1.553704 0.000000 14 C 4.762252 2.551289 1.564313 0.000000 15 C 5.832459 3.921644 2.558870 1.535388 0.000000 16 C 5.436248 2.965970 2.521947 1.506182 2.487801 17 C 7.210532 4.769534 4.812002 3.916855 4.687011 18 C 6.649156 4.352129 4.261500 3.669967 4.361523 19 C 10.301584 8.900888 8.905142 8.915000 9.277557 20 C 7.345946 5.317696 5.269199 4.933182 5.495887 21 C 8.312962 6.334647 6.497584 6.138739 6.788537 22 C 9.181574 7.409302 7.562062 7.335792 7.902842 23 C 9.185614 7.609244 7.601198 7.532367 7.942763 24 C 8.317593 6.786656 6.583976 6.592401 6.877260 25 C 7.355103 5.599329 5.334746 5.232498 5.566618 26 C 3.216394 2.511388 1.526213 2.538001 3.006546 27 C 3.576460 3.563410 2.531944 3.630131 3.686177 28 C 4.216809 4.698326 3.806018 4.781082 4.692832 29 C 4.542976 5.059313 4.349487 5.134511 5.135727 30 C 4.259364 4.380683 3.848670 4.428344 4.669243 31 C 3.603970 3.107283 2.563096 3.124848 3.632314 32 H 3.128633 4.454089 5.201176 6.624819 7.603901 33 H 1.080630 2.860847 3.518983 4.817626 5.829284 34 H 4.300759 2.633997 1.925144 2.514891 3.107276 35 H 4.893915 2.756383 2.167173 1.092590 2.155762 36 H 8.136224 5.727797 5.871007 4.953764 5.687195 37 H 8.550593 6.477612 6.781789 6.302594 7.069165 38 H 10.009389 8.260728 8.517959 8.265962 8.884792 39 H 8.570874 7.253521 6.931653 7.069067 7.214243 40 H 6.821413 5.134024 4.631740 4.609457 4.785369 41 H 3.857895 3.799366 2.721960 3.871898 3.835806 42 H 5.366619 6.103494 5.432283 6.186870 6.105064 43 H 4.927831 5.063771 4.697637 5.102157 5.382867 44 H 2.751316 1.090914 2.188855 2.817104 4.234448 45 H 3.312689 1.090596 2.180956 2.755762 4.191808 46 H 5.994895 4.213055 2.775182 2.167289 1.091778 47 H 6.795982 4.718862 3.511426 2.173522 1.092624 48 H 5.799425 4.243871 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226347 1.365917 0.000000 19 C 7.736846 6.615136 5.704512 0.000000 20 C 3.596076 2.537534 1.474776 4.229842 0.000000 21 C 4.716965 3.036144 2.503724 3.720655 1.399604 22 C 5.972821 4.412432 3.775668 2.454094 2.420636 23 C 6.317476 5.203844 4.268390 1.436137 2.793707 24 C 5.537265 4.937711 3.764158 2.455466 2.420117 25 C 4.154405 3.755262 2.486261 3.722437 1.399141 26 C 3.866651 6.242878 5.754610 10.281995 6.760447 27 C 4.885332 7.246999 6.567729 10.532168 7.383035 28 C 6.141385 8.539964 7.921664 11.870696 8.765006 29 C 6.585677 8.989275 8.557550 12.909237 9.551817 30 C 5.872012 8.206536 7.956216 12.715001 9.086109 31 C 4.524458 6.840029 6.597476 11.468096 7.751242 32 H 6.774446 7.957796 7.053102 8.818520 7.121963 33 H 5.701573 7.617302 7.188198 11.214550 8.035929 34 H 2.486946 4.230273 3.210565 7.090657 3.800860 35 H 2.119612 4.263438 4.327907 9.794840 5.699088 36 H 3.490987 1.079657 2.207291 6.609301 2.937698 37 H 4.822164 2.755134 2.728323 4.586188 2.159836 38 H 6.860843 5.079848 4.649972 2.672758 3.404138 39 H 6.179292 5.874413 4.633315 2.675176 3.403465 40 H 3.774486 4.019695 2.683990 4.596751 2.149221 41 H 4.908739 7.154309 6.300302 9.778827 6.929002 42 H 7.651457 10.057403 9.635873 13.929423 10.624348 43 H 6.513377 8.760465 8.651383 13.602033 9.856108 44 H 3.364983 5.100271 4.957057 9.802003 6.065995 45 H 2.568579 3.917498 3.500454 8.041464 4.420345 46 H 2.772275 4.813608 4.207690 8.592500 5.106618 47 H 2.698918 4.504259 4.415855 9.459920 5.607578 48 H 3.440132 5.718222 5.414440 10.252727 6.540323 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408040 1.399160 0.000000 24 C 2.786662 2.423862 1.398585 0.000000 25 C 2.412627 2.787748 2.408694 1.386187 0.000000 26 C 8.013360 9.053829 9.017413 7.926576 6.721315 27 C 8.694432 9.601442 9.366924 8.164317 7.084937 28 C 10.077661 10.985430 10.729320 9.507183 8.451329 29 C 10.826251 11.833671 11.705067 10.538846 9.401711 30 C 10.295075 11.402378 11.435805 10.363501 9.137735 31 C 8.936989 10.068121 10.160414 9.137848 7.880399 32 H 7.867117 8.298699 8.033857 7.296229 6.810562 33 H 9.035322 9.989628 10.047523 9.157686 8.113012 34 H 5.114226 5.997722 5.838548 4.730300 3.554191 35 H 6.792642 8.061683 8.388941 7.537080 6.164081 36 H 2.942386 4.260623 5.270322 5.276465 4.277078 37 H 1.084685 2.134239 3.386453 3.871070 3.400018 38 H 2.148075 1.083983 2.155247 3.405063 3.871693 39 H 3.870672 3.405195 2.154731 1.084024 2.148200 40 H 3.393445 3.871324 3.392270 2.143887 1.083593 41 H 8.259313 9.051455 8.684873 7.429726 6.452019 42 H 11.904672 12.901178 12.745083 11.559498 10.443908 43 H 11.017438 12.176895 12.294223 11.268734 10.010355 44 H 7.000740 8.155200 8.480822 7.729166 6.503664 45 H 5.336099 6.428548 6.731966 6.032578 4.856341 46 H 6.466233 7.451798 7.321205 6.158804 4.928116 47 H 6.815127 7.969795 8.109859 7.133668 5.818832 48 H 7.845993 8.947659 8.940489 7.825712 6.543672 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385615 0.000000 29 C 2.823776 2.428194 1.385287 0.000000 30 C 2.442394 2.786111 2.382127 1.390363 0.000000 31 C 1.394686 2.379189 2.721812 2.393472 1.384084 32 H 5.593619 5.534444 6.330537 7.105610 7.152844 33 H 3.019621 3.469783 3.844920 3.858088 3.447388 34 H 3.197819 3.606720 4.991629 5.875743 5.636240 35 H 2.754162 4.036316 4.995194 5.050233 4.094250 36 H 7.295962 8.321775 9.609446 10.027781 9.200203 37 H 8.305102 9.126365 10.494384 11.127916 10.472573 38 H 10.023885 10.615988 12.000521 12.818314 12.341354 39 H 8.158868 8.213217 9.504274 10.629236 10.594880 40 H 5.918594 6.168084 7.513201 8.512933 8.339920 41 H 2.144867 1.081634 2.146939 3.403003 3.867636 42 H 3.906733 3.403311 2.146101 1.083175 2.163145 43 H 3.409244 3.869082 3.379065 2.163221 1.083492 44 H 2.740207 3.975987 4.909046 4.966080 4.040705 45 H 3.460740 4.470273 5.690240 6.117316 5.424882 46 H 3.333142 3.681622 4.778873 5.485977 5.257716 47 H 4.013722 4.746805 5.674659 6.000316 5.437191 48 H 2.671022 3.207069 3.963324 4.282125 3.889696 31 32 33 34 35 31 C 0.000000 32 H 6.445939 0.000000 33 H 2.996343 4.159740 0.000000 34 H 4.437060 4.940383 4.869711 0.000000 35 H 2.818368 7.125898 4.747471 3.513573 0.000000 36 H 7.836482 8.765904 8.550701 5.268951 5.208830 37 H 9.093288 8.318259 9.210293 5.642215 6.802865 38 H 10.992992 9.039056 10.823811 7.017081 8.929222 39 H 9.444495 7.353988 9.433387 5.014757 8.076464 40 H 7.139828 6.469822 7.535174 2.781802 5.624250 41 H 3.366513 5.177531 4.032789 3.162823 4.519468 42 H 3.386873 7.870627 4.620227 6.928495 6.058353 43 H 2.134828 7.948846 3.989240 6.558150 4.566236 44 H 2.807711 5.157417 2.724720 3.622871 2.577226 45 H 4.108371 4.585931 3.808704 2.526598 3.065620 46 H 4.263986 7.362070 6.146174 2.675798 3.060782 47 H 4.440983 8.569817 6.762447 3.924913 2.517534 48 H 3.087141 7.838097 5.632022 3.766517 2.474357 36 37 38 39 40 36 H 0.000000 37 H 2.338905 0.000000 38 H 4.728198 2.460337 0.000000 39 H 6.286955 4.955032 4.298867 0.000000 40 H 4.741857 4.295197 4.955277 2.475044 0.000000 41 H 8.230019 8.803050 10.088271 7.376089 5.490735 42 H 11.091909 12.211068 13.890132 11.609643 9.535603 43 H 9.704476 11.110683 13.083778 11.552950 9.254509 44 H 5.990910 6.998385 8.950815 8.256413 6.085332 45 H 4.823709 5.433846 7.239747 6.611291 4.565845 46 H 5.825039 6.904973 8.480316 6.379003 4.037388 47 H 5.396763 7.009081 8.906235 7.543084 5.144296 48 H 6.716262 8.127365 9.939318 8.087430 5.699566 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950675 2.521463 0.000000 44 H 4.457495 5.962421 4.521261 0.000000 45 H 4.539028 7.172115 6.078907 1.773610 0.000000 46 H 3.520099 6.447574 6.092841 4.761674 4.400343 47 H 4.914586 6.921758 6.018866 4.921146 4.846964 48 H 3.562715 5.184976 4.589710 4.430052 4.751021 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773421 1.772131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329292 0.0729410 0.0654499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5911557425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5487057019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000164 0.000039 -0.000049 Rot= 1.000000 -0.000002 -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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3668 3578. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3671 3571. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000001343 0.000004610 0.000000547 2 9 -0.000000262 0.000001078 -0.000000619 3 9 0.000000036 0.000000389 -0.000000173 4 8 -0.000001393 -0.000001857 0.000000823 5 7 -0.000003129 -0.000000398 -0.000000088 6 7 0.000001434 -0.000003501 0.000001103 7 7 0.000002156 0.000000425 0.000000152 8 7 -0.000001551 0.000001977 -0.000000892 9 7 0.000001744 -0.000001660 0.000001246 10 6 -0.000002805 0.000000148 0.000000862 11 6 0.000001008 -0.000000213 0.000000695 12 6 0.000001772 -0.000000876 -0.000000850 13 6 -0.000000284 0.000003011 -0.000000232 14 6 -0.000002576 0.000001054 0.000000380 15 6 -0.000001282 0.000000361 -0.000000344 16 6 0.000000247 -0.000001622 -0.000001819 17 6 -0.000003210 -0.000002718 -0.000003804 18 6 0.000002372 0.000000297 0.000001736 19 6 -0.000008524 0.000002119 -0.000010007 20 6 0.000000122 -0.000000546 0.000000401 21 6 0.000000348 -0.000001671 0.000001005 22 6 0.000007087 -0.000005678 -0.000001504 23 6 0.000001097 -0.000002182 0.000002791 24 6 -0.000001005 -0.000002212 0.000006009 25 6 0.000002392 -0.000001869 -0.000001296 26 6 -0.000000083 0.000001331 -0.000001028 27 6 -0.000000075 0.000001399 -0.000000181 28 6 0.000000290 0.000001809 0.000002024 29 6 -0.000000977 -0.000000252 -0.000000481 30 6 0.000000319 0.000001212 0.000000362 31 6 0.000002239 0.000003426 0.000002190 32 1 -0.000000804 -0.000000770 -0.000000253 33 1 0.000000416 0.000001241 0.000000718 34 1 0.000003132 -0.000000616 -0.000001558 35 1 0.000000771 -0.000000673 0.000001230 36 1 0.000000551 -0.000000743 0.000000597 37 1 0.000000223 0.000000046 -0.000000499 38 1 0.000000450 -0.000000982 -0.000002052 39 1 -0.000001395 -0.000000042 -0.000000262 40 1 -0.000000879 0.000000385 -0.000000472 41 1 -0.000000197 0.000000517 0.000000396 42 1 0.000000176 0.000001236 0.000000573 43 1 -0.000000235 0.000001289 0.000000952 44 1 0.000001353 0.000000100 0.000001375 45 1 0.000000214 0.000000470 0.000000644 46 1 0.000000433 -0.000000061 -0.000000473 47 1 0.000000100 0.000001063 -0.000000532 48 1 -0.000000474 0.000000150 0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010007 RMS 0.000001985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010051 RMS 0.000001577 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 1.70D-09 DEPred=-5.20D-11 R=-3.27D+01 Trust test=-3.27D+01 RLast= 4.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00073 0.00226 0.00315 0.00361 Eigenvalues --- 0.00489 0.00586 0.00822 0.00988 0.01188 Eigenvalues --- 0.01406 0.01628 0.01805 0.01873 0.02043 Eigenvalues --- 0.02073 0.02122 0.02153 0.02160 0.02179 Eigenvalues --- 0.02190 0.02205 0.02214 0.02225 0.02241 Eigenvalues --- 0.02245 0.02284 0.02288 0.02370 0.02384 Eigenvalues --- 0.02477 0.02498 0.03009 0.04035 0.04215 Eigenvalues --- 0.04285 0.04578 0.05051 0.05409 0.05601 Eigenvalues --- 0.05630 0.05885 0.06166 0.06393 0.07051 Eigenvalues --- 0.07311 0.07980 0.08165 0.09270 0.12243 Eigenvalues --- 0.12326 0.12802 0.14482 0.14922 0.15412 Eigenvalues --- 0.15739 0.15754 0.15970 0.15985 0.15998 Eigenvalues --- 0.16010 0.16032 0.16073 0.16484 0.16786 Eigenvalues --- 0.17386 0.19028 0.19201 0.19822 0.20582 Eigenvalues --- 0.21152 0.21648 0.22412 0.22538 0.22991 Eigenvalues --- 0.23052 0.24023 0.24221 0.24456 0.24683 Eigenvalues --- 0.24892 0.25024 0.25235 0.25662 0.26343 Eigenvalues --- 0.27646 0.28146 0.28494 0.29620 0.30166 Eigenvalues --- 0.30782 0.31968 0.32677 0.33598 0.34260 Eigenvalues --- 0.34448 0.34609 0.34737 0.34789 0.35274 Eigenvalues --- 0.35429 0.35447 0.35499 0.35514 0.35556 Eigenvalues --- 0.35599 0.35915 0.36135 0.36361 0.36575 Eigenvalues --- 0.37547 0.38460 0.39237 0.40684 0.41857 Eigenvalues --- 0.42193 0.43062 0.43739 0.45051 0.45579 Eigenvalues --- 0.46196 0.46277 0.46556 0.47430 0.47881 Eigenvalues --- 0.48151 0.48715 0.49389 0.49531 0.52241 Eigenvalues --- 0.52857 0.53517 0.53764 0.55216 0.58856 Eigenvalues --- 0.62861 0.66231 1.27731 Eigenvalue 1 is 4.54D-09 Eigenvector: D67 D63 D65 D19 D18 1 -0.26591 -0.26288 -0.24939 -0.24635 -0.24555 D17 D68 D64 D66 D16 1 -0.21768 -0.21656 -0.21353 -0.20005 -0.18106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.24921591D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02172 0.38673 0.17115 0.00632 0.41407 Iteration 1 RMS(Cart)= 0.00012055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27944 0.00000 0.00001 0.00000 0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00001 2.64895 R6 1.83715 0.00000 -0.00001 0.00000 -0.00001 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73071 0.00000 -0.00001 0.00000 -0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 -0.00001 2.46014 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 -0.00001 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 -0.00001 0.00000 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78692 0.00000 0.00001 0.00000 0.00001 2.78694 R32 2.71391 -0.00001 -0.00002 -0.00001 -0.00003 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00001 2.64488 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64403 -0.00001 -0.00002 0.00000 -0.00002 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 -0.00001 -0.00001 0.00000 -0.00001 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 -0.00001 1.56224 A2 1.86721 0.00001 0.00002 0.00000 0.00002 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10683 0.00000 -0.00002 0.00000 -0.00002 2.10681 A5 2.26123 0.00000 0.00001 0.00000 0.00002 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00001 0.00000 0.00001 1.95885 A9 2.01128 0.00000 0.00001 0.00000 0.00001 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 -0.00001 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 -0.00001 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91801 0.00000 0.00001 0.00000 0.00001 1.91801 A20 1.89864 0.00000 -0.00001 0.00000 0.00000 1.89863 A21 1.91664 0.00000 0.00001 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3.13871 0.00000 -0.00002 0.00000 -0.00002 3.13869 D87 -3.11396 0.00000 0.00003 -0.00001 0.00002 -3.11394 D88 0.01747 0.00000 0.00000 0.00000 0.00001 0.01748 D89 3.14015 0.00000 -0.00004 0.00001 -0.00003 3.14012 D90 0.00202 0.00000 -0.00001 0.00001 0.00000 0.00202 D91 0.00866 0.00000 -0.00002 0.00001 -0.00001 0.00865 D92 -3.12946 0.00000 0.00002 0.00000 0.00002 -3.12944 D93 3.13950 0.00000 0.00004 -0.00001 0.00003 3.13953 D94 0.00017 0.00000 0.00002 -0.00001 0.00001 0.00018 D95 -0.00556 0.00000 0.00001 0.00000 0.00000 -0.00556 D96 3.13829 0.00000 -0.00002 0.00000 -0.00002 3.13828 D97 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D98 -3.13651 0.00000 -0.00002 0.00001 -0.00001 -3.13653 D99 3.13917 0.00000 0.00002 -0.00001 0.00001 3.13918 D100 0.00281 0.00000 0.00000 0.00001 0.00001 0.00281 D101 -3.10660 0.00000 -0.00002 0.00000 -0.00002 -3.10662 D102 0.02494 0.00000 -0.00001 0.00000 -0.00001 0.02493 D103 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D104 3.13226 0.00000 -0.00002 -0.00001 -0.00002 3.13224 D105 -0.02619 0.00000 -0.00001 0.00000 -0.00001 -0.02620 D106 3.10455 0.00000 0.00003 0.00001 0.00003 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00188 0.00000 0.00004 0.00001 0.00005 -0.00183 D109 3.14066 0.00000 0.00001 0.00000 0.00001 3.14067 D110 0.00094 0.00000 0.00000 0.00000 -0.00001 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13051 0.00000 -0.00001 0.00000 -0.00002 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14119 D114 -0.00108 0.00000 -0.00001 0.00000 0.00000 -0.00108 D115 -0.00149 0.00000 0.00003 0.00001 0.00003 -0.00145 D116 3.13864 0.00000 0.00001 0.00001 0.00002 3.13866 D117 0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13976 D120 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D121 3.13229 0.00000 0.00002 0.00000 0.00003 3.13231 D122 0.00135 0.00000 -0.00002 -0.00001 -0.00002 0.00132 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13965 0.00000 -0.00003 -0.00001 -0.00003 -3.13968 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000732 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-1.888255D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988484 7.925232 6.666791 2 9 0 -2.032110 10.800121 2.837333 3 9 0 2.387680 9.510132 -0.021429 4 8 0 1.075929 8.398740 4.442634 5 7 0 1.120298 11.153880 5.092922 6 7 0 2.125743 10.891067 5.957523 7 7 0 2.739704 12.499738 4.489580 8 7 0 -0.505148 7.357826 6.483492 9 7 0 3.779262 4.284598 11.994589 10 6 0 3.068323 11.722675 5.555547 11 6 0 1.508193 12.107783 4.225877 12 6 0 -0.107275 10.392719 5.135196 13 6 0 -0.066056 9.168043 4.179974 14 6 0 -1.360488 8.308944 4.362952 15 6 0 -1.357661 7.090942 3.428135 16 6 0 -1.491102 7.853112 5.792550 17 6 0 -2.205341 7.240767 8.035411 18 6 0 -0.886369 7.012545 7.763433 19 6 0 2.992977 4.749873 11.280873 20 6 0 0.113086 6.438025 8.683217 21 6 0 -0.104016 6.415740 10.065704 22 6 0 0.834633 5.860812 10.920558 23 6 0 2.016596 5.324382 10.398228 24 6 0 2.249134 5.351167 9.019378 25 6 0 1.301622 5.904909 8.172559 26 6 0 0.048620 9.657474 2.738920 27 6 0 1.174572 9.344564 1.979885 28 6 0 1.292252 9.826353 0.686070 29 6 0 0.322391 10.622724 0.099401 30 6 0 -0.806471 10.941884 0.845670 31 6 0 -0.921986 10.458203 2.137336 32 1 0 4.026118 11.775369 6.052858 33 1 0 0.868657 12.478469 3.437620 34 1 0 0.945616 7.984867 5.312606 35 1 0 -2.220455 8.939510 4.125060 36 1 0 -2.753191 7.027992 8.941088 37 1 0 -1.004600 6.851786 10.484462 38 1 0 0.662288 5.848780 11.990683 39 1 0 3.167235 4.937538 8.618001 40 1 0 1.476130 5.923227 7.103268 41 1 0 1.956105 8.733288 2.410557 42 1 0 0.450923 10.982923 -0.914011 43 1 0 -1.596992 11.561036 0.438628 44 1 0 -0.943579 11.046122 4.882712 45 1 0 -0.223662 10.055714 6.165866 46 1 0 -0.469814 6.482177 3.610113 47 1 0 -2.246555 6.478250 3.596365 48 1 0 -1.352096 7.410987 2.383774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726244 5.419514 0.000000 4 O 4.657309 4.243057 4.783696 0.000000 5 N 5.457409 3.892365 5.519489 2.831191 0.000000 6 N 5.954372 5.199192 6.141942 3.099788 1.351859 7 N 7.647123 5.328117 5.423178 4.425894 2.190395 8 N 2.553920 5.241706 7.437397 2.783596 4.357268 9 N 9.351045 12.652250 13.176776 9.014777 10.094064 10 C 7.234663 5.852710 6.038318 4.031966 2.081430 11 C 6.608471 4.021415 5.055778 3.740432 1.346165 12 C 4.090922 3.025085 5.796080 2.419827 1.445022 13 C 4.033537 2.886474 4.877462 1.401766 2.486857 14 C 2.846977 2.997425 5.891894 2.439373 3.844583 15 C 3.720822 3.816011 5.637336 2.943112 5.041752 16 C 1.735411 4.208427 7.182828 2.951208 4.266609 17 C 1.718990 6.302303 9.547698 5.001567 5.918662 18 C 2.540573 6.318617 8.806896 4.098763 5.320620 19 C 8.194542 11.539080 12.278782 7.984410 9.099943 20 C 3.987166 7.602901 9.506970 4.770116 6.011986 21 C 4.706520 8.671199 10.841314 6.078115 6.976925 22 C 6.080509 9.897147 11.638581 6.961522 7.877786 23 C 6.763052 10.175602 11.235100 6.767985 7.933011 24 C 6.292306 9.286433 9.952506 5.622339 7.096676 25 C 4.975344 7.971293 9.017683 4.492490 6.088410 26 C 5.258596 2.375871 3.621111 2.354234 2.988152 27 C 6.427489 3.624454 2.346125 2.639971 3.601052 28 C 7.596577 4.077688 1.341832 4.024506 4.605675 29 C 7.833834 3.615441 2.349017 4.937368 5.084687 30 C 6.909906 2.342863 3.606158 4.790528 4.668676 31 C 5.585903 1.356201 4.063618 3.680686 3.659287 32 H 8.025278 6.927685 6.686758 4.764247 3.122741 33 H 6.785060 3.404650 4.804526 4.206804 2.134920 34 H 4.161071 4.787430 5.732182 0.972174 3.181417 35 H 2.842362 2.270592 6.225262 3.355508 4.123206 36 H 2.456182 7.211431 10.626208 6.064421 6.843629 37 H 4.434264 8.667394 11.355533 6.574599 7.217472 38 H 6.781121 10.749854 12.675698 7.977871 8.713952 39 H 7.115224 9.737515 9.805920 5.812673 7.433643 40 H 4.912363 7.368178 8.028582 3.656132 5.614966 41 H 6.573997 4.512183 2.589266 2.239637 3.708494 42 H 8.868345 4.502382 2.591687 5.980157 6.046531 43 H 7.344749 2.553841 4.505050 5.759921 5.404804 44 H 4.135762 2.330019 6.124308 3.358677 2.077351 45 H 3.526204 3.860538 6.737906 2.721033 2.040442 46 H 4.215375 4.656458 5.524662 2.599159 5.152862 47 H 3.474440 4.393255 6.614899 3.929803 5.952890 48 H 4.613724 3.486312 4.917046 3.333147 5.240369 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436442 6.398751 0.000000 9 N 9.100864 11.175615 7.627129 0.000000 10 C 1.319702 1.359450 5.716877 9.863655 0.000000 11 C 2.204623 1.319010 5.631381 11.256681 2.085746 12 C 2.431242 3.600227 3.344665 9.973244 3.468414 13 C 3.306429 4.366731 2.962412 9.985125 4.271145 14 C 4.622101 5.864330 2.476473 10.042623 5.717535 15 C 5.742200 6.868052 3.183270 10.375340 6.750420 16 C 4.726304 6.417833 1.301851 8.886863 5.984817 17 C 6.033290 8.042584 2.304954 7.760767 7.351786 18 C 5.232309 7.346823 1.379420 6.863854 6.534499 19 C 8.173397 10.307581 6.484841 1.159361 9.022472 20 C 5.595514 7.824965 2.463135 5.389182 6.814930 21 C 6.471285 8.728972 3.725679 4.831378 7.653027 22 C 7.183463 9.437273 4.870690 3.508395 8.254341 23 C 7.121781 9.323130 5.081264 2.595479 8.092950 24 C 6.330930 8.477134 4.247760 3.511516 7.298309 25 C 5.517910 7.689225 2.868507 4.834462 6.619394 26 C 4.024375 4.287797 4.429092 11.333706 4.617039 27 C 4.372414 4.324735 5.201063 11.518766 4.693300 28 C 5.442107 4.869167 6.552432 12.836622 5.519263 29 C 6.135281 5.351659 7.218102 13.914644 6.206413 30 C 5.893344 5.317927 6.687398 13.771231 6.148708 31 C 4.906103 4.807171 5.354919 12.545141 5.404223 32 H 2.098214 2.150211 6.342909 9.564348 1.080493 33 H 3.232649 2.146600 6.114381 12.199708 3.145691 34 H 3.202282 4.927492 1.966944 8.146806 4.305358 35 H 5.104501 6.116476 3.317560 10.935918 6.145199 36 H 6.901377 8.940237 3.346979 7.715117 8.209261 37 H 6.827006 9.047530 4.063655 5.635270 8.037939 38 H 7.997836 10.238039 5.828317 3.487436 9.038950 39 H 6.603587 8.626327 4.888795 3.493173 7.444897 40 H 5.139471 7.188775 2.523422 5.649296 6.210001 41 H 4.155208 4.372930 4.953631 10.722333 4.479334 42 H 7.073290 6.061191 8.293277 14.919027 7.018062 43 H 6.690726 6.008187 7.443083 14.676202 6.926338 44 H 3.255764 3.979212 4.044533 10.890466 4.123808 45 H 2.502184 4.191029 2.731066 9.127058 3.740109 46 H 5.628993 6.876446 3.004049 9.653157 6.615584 47 H 6.645676 7.868858 3.484487 10.566586 7.719476 48 H 6.080954 6.860950 4.186625 11.334589 6.941967 11 12 13 14 15 11 C 0.000000 12 C 2.525478 0.000000 13 C 3.335031 1.553699 0.000000 14 C 4.762278 2.551279 1.564317 0.000000 15 C 5.832513 3.921640 2.558878 1.535390 0.000000 16 C 5.436216 2.965922 2.521944 1.506184 2.487804 17 C 7.210459 4.769479 4.811998 3.916852 4.687003 18 C 6.649036 4.352033 4.261487 3.669974 4.361545 19 C 10.301281 8.900709 8.905093 8.915002 9.277615 20 C 7.345771 5.317576 5.269183 4.933198 5.495933 21 C 8.312770 6.334531 6.497572 6.138756 6.788582 22 C 9.181344 7.409169 7.562043 7.335809 7.902896 23 C 9.185364 7.609098 7.601175 7.532387 7.942829 24 C 8.317362 6.786515 6.583957 6.592428 6.877338 25 C 7.354904 5.599197 5.334728 5.232525 5.566689 26 C 3.216427 2.511379 1.526214 2.538031 3.006615 27 C 3.576473 3.563390 2.531938 3.630158 3.686251 28 C 4.216845 4.698315 3.806013 4.781111 4.692913 29 C 4.543053 5.059322 4.349490 5.134543 5.135809 30 C 4.259435 4.380695 3.848676 4.428383 4.669335 31 C 3.604010 3.107283 2.563103 3.124895 3.632413 32 H 3.128626 4.454072 5.201127 6.624756 7.603821 33 H 1.080631 2.860867 3.519047 4.817703 5.829411 34 H 4.300686 2.633971 1.925160 2.514952 3.107317 35 H 4.893969 2.756397 2.167182 1.092589 2.155765 36 H 8.136147 5.727746 5.871007 4.953765 5.687189 37 H 8.550410 6.477503 6.781776 6.302606 7.069201 38 H 10.009140 8.260588 8.517932 8.265972 8.884840 39 H 8.570623 7.253368 6.931625 7.069094 7.214329 40 H 6.821227 5.133891 4.631719 4.609488 4.785450 41 H 3.857879 3.799330 2.721945 3.871912 3.835858 42 H 5.366710 6.103509 5.432286 6.186898 6.105139 43 H 4.927917 5.063791 4.697643 5.102192 5.382953 44 H 2.751316 1.090912 2.188851 2.817110 4.234467 45 H 3.312682 1.090596 2.180955 2.755735 4.191777 46 H 5.994924 4.213033 2.775183 2.167289 1.091779 47 H 6.796032 4.718855 3.511433 2.173525 1.092623 48 H 5.799525 4.243893 2.822672 2.173372 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432186 0.000000 18 C 2.226351 1.365922 0.000000 19 C 7.736843 6.615140 5.704506 0.000000 20 C 3.596088 2.537548 1.474783 4.229828 0.000000 21 C 4.716980 3.036170 2.503738 3.720634 1.399608 22 C 5.972836 4.412459 3.775682 2.454070 2.420641 23 C 6.317491 5.203863 4.268400 1.436120 2.793710 24 C 5.537284 4.937725 3.764167 2.455446 2.420117 25 C 4.154425 3.755279 2.486272 3.722419 1.399143 26 C 3.866667 6.242886 5.754614 10.281962 6.760449 27 C 4.885351 7.247011 6.567741 10.532149 7.383047 28 C 6.141406 8.539977 7.921677 11.870676 8.765018 29 C 6.585700 8.989288 8.557563 12.909211 9.551827 30 C 5.872039 8.206550 7.956226 12.714962 9.086113 31 C 4.524486 6.840042 6.597484 11.468052 7.751242 32 H 6.774331 7.957650 7.052877 8.817999 7.121646 33 H 5.701585 7.617260 7.188122 11.214301 8.035803 34 H 2.487026 4.230353 3.210628 7.090633 3.800900 35 H 2.119608 4.263426 4.327902 9.794824 5.699090 36 H 3.490987 1.079660 2.207291 6.609302 2.937704 37 H 4.822176 2.755166 2.728336 4.586167 2.159839 38 H 6.860852 5.079872 4.649981 2.672740 3.404139 39 H 6.179308 5.874423 4.633319 2.675158 3.403460 40 H 3.774507 4.019705 2.683996 4.596734 2.149219 41 H 4.908749 7.154316 6.300310 9.778814 6.929012 42 H 7.651478 10.057416 9.635885 13.929398 10.624359 43 H 6.513401 8.760475 8.651389 13.601986 9.856107 44 H 3.364952 5.100224 4.956972 9.801821 6.065883 45 H 2.568506 3.917419 3.500325 8.041269 4.420195 46 H 2.772277 4.813603 4.207717 8.592575 5.106672 47 H 2.698922 4.504249 4.415884 9.460002 5.607636 48 H 3.440138 5.718216 5.414461 10.252782 6.540366 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786652 2.423848 1.398577 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013358 9.053820 9.017406 7.926581 6.721324 27 C 8.694439 9.601444 9.366930 8.164335 7.084955 28 C 10.077667 10.985430 10.729325 9.507204 8.451350 29 C 10.826252 11.833665 11.705067 10.538863 9.401731 30 C 10.295069 11.402363 11.435794 10.363510 9.137750 31 C 8.936980 10.068103 10.160400 9.137851 7.880408 32 H 7.866801 8.298316 8.033409 7.295772 6.810162 33 H 9.035169 9.989439 10.047328 9.157520 8.112878 34 H 5.114277 5.997754 5.838556 4.730295 3.554195 35 H 6.792642 8.061683 8.388944 7.537094 6.164096 36 H 2.942404 4.260645 5.270334 5.276470 4.277086 37 H 1.084686 2.134241 3.386447 3.871061 3.400019 38 H 2.148070 1.083981 2.155239 3.405048 3.871687 39 H 3.870661 3.405178 2.154722 1.084022 2.148194 40 H 3.393444 3.871319 3.392267 2.143890 1.083592 41 H 8.259323 9.051461 8.684883 7.429746 6.452035 42 H 11.904674 12.901173 12.745084 11.559518 10.443930 43 H 11.017425 12.176872 12.294207 11.268737 10.010366 44 H 7.000623 8.155064 8.480676 7.729032 6.503545 45 H 5.335960 6.428397 6.731801 6.032413 4.856180 46 H 6.466288 7.451864 7.321286 6.158897 4.928199 47 H 6.815184 7.969865 8.109944 7.133765 5.818920 48 H 7.846035 8.947709 8.940552 7.825787 6.543739 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394685 2.379188 2.721811 2.393474 1.384085 32 H 5.593580 5.534368 6.330489 7.105619 7.152861 33 H 3.019710 3.469860 3.845019 3.858225 3.447513 34 H 3.197823 3.606692 4.991599 5.875730 5.636246 35 H 2.754189 4.036341 4.995223 5.050268 4.094295 36 H 7.295972 8.321789 9.609462 10.027798 9.200220 37 H 8.305093 9.126367 10.494382 11.127910 10.472558 38 H 10.023864 10.615979 12.000508 12.818293 12.341323 39 H 8.158869 8.213232 9.504293 10.629253 10.594887 40 H 5.918608 6.168107 7.513230 8.512963 8.339947 41 H 2.144864 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403310 2.146101 1.083175 2.163146 43 H 3.409242 3.869081 3.379066 2.163224 1.083493 44 H 2.740190 3.975961 4.909030 4.966085 4.040714 45 H 3.460735 4.470260 5.690233 6.117325 5.424891 46 H 3.333206 3.681699 4.778955 5.486056 5.257800 47 H 4.013790 4.746880 5.674748 6.000409 5.437296 48 H 2.671112 3.207163 3.963429 4.282233 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445926 0.000000 33 H 2.996433 4.159733 0.000000 34 H 4.437079 4.940178 4.869697 0.000000 35 H 2.818421 7.125880 4.747569 3.513633 0.000000 36 H 7.836498 8.765757 8.550651 5.269029 5.208823 37 H 9.093272 8.317986 9.210138 5.642279 6.802859 38 H 10.992959 9.038671 10.823597 7.017111 8.929212 39 H 9.444495 7.353473 9.433210 5.014722 8.076478 40 H 7.139849 6.469417 7.535064 2.781776 5.624271 41 H 3.366510 5.177409 4.032838 3.162770 4.519480 42 H 3.386875 7.870657 4.620373 6.928478 6.058385 43 H 2.134827 7.948892 3.989368 6.558163 4.566277 44 H 2.807705 5.157414 2.724721 3.622865 2.577259 45 H 4.108370 4.585914 3.808704 2.526592 3.065613 46 H 4.264072 7.361948 6.146281 2.675818 3.060784 47 H 4.441090 8.569728 6.762571 3.924963 2.517539 48 H 3.087273 7.838060 5.632202 3.766547 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728220 2.460332 0.000000 39 H 6.286958 4.955021 4.298849 0.000000 40 H 4.741861 4.295196 4.955270 2.475042 0.000000 41 H 8.230027 8.803055 10.088269 7.376104 5.490752 42 H 11.091925 12.211061 13.890112 11.609663 9.535635 43 H 9.704489 11.110660 13.083738 11.552954 9.254534 44 H 5.990867 6.998271 8.950666 8.256269 6.085221 45 H 4.823637 5.433718 7.239592 6.611117 4.565683 46 H 5.825034 6.905019 8.480377 6.379105 4.037482 47 H 5.396754 7.009127 8.906299 7.543191 5.144395 48 H 6.716258 8.127398 9.939362 8.087514 5.699642 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457457 5.962434 4.521279 0.000000 45 H 4.539002 7.172129 6.078921 1.773605 0.000000 46 H 3.520159 6.447648 6.092919 4.761676 4.400298 47 H 4.914640 6.921846 6.018966 4.921168 4.846924 48 H 3.562778 5.185074 4.589824 4.430100 4.751017 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329306 0.0729425 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5963053564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5538553504 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000090 -0.000014 0.000022 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2584 462. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000890 -0.000001013 0.000000751 2 9 0.000000278 0.000001092 0.000000967 3 9 -0.000000156 0.000000752 0.000000134 4 8 -0.000001154 -0.000000097 0.000000375 5 7 0.000002069 0.000000127 0.000000009 6 7 -0.000000601 -0.000000360 0.000000792 7 7 -0.000000818 0.000000472 -0.000000004 8 7 0.000001754 -0.000001455 0.000000110 9 7 0.000000041 -0.000001990 -0.000000887 10 6 0.000000387 -0.000001743 0.000000984 11 6 -0.000000571 0.000000262 0.000000566 12 6 0.000001007 0.000000636 0.000000451 13 6 0.000000863 0.000000371 -0.000000009 14 6 -0.000000234 -0.000000121 -0.000000559 15 6 0.000000558 0.000001181 -0.000000036 16 6 -0.000000605 0.000002157 -0.000001755 17 6 0.000000976 -0.000000290 0.000000650 18 6 -0.000002251 -0.000000347 0.000001461 19 6 0.000001347 -0.000002235 0.000000111 20 6 -0.000000965 -0.000000604 0.000000422 21 6 -0.000000204 -0.000000016 -0.000002049 22 6 -0.000000900 -0.000001303 -0.000000401 23 6 -0.000000926 -0.000000984 -0.000000897 24 6 0.000000822 -0.000000938 -0.000001572 25 6 -0.000001722 -0.000000759 -0.000000362 26 6 -0.000000851 0.000000800 -0.000000087 27 6 -0.000000137 0.000000908 -0.000000200 28 6 0.000000057 0.000000827 -0.000000168 29 6 -0.000000365 0.000001358 0.000000998 30 6 0.000000105 0.000001181 0.000000226 31 6 -0.000000221 -0.000000003 0.000000351 32 1 0.000001076 -0.000000736 0.000000895 33 1 0.000000600 0.000000116 0.000001110 34 1 -0.000000395 -0.000000151 0.000000008 35 1 0.000000383 0.000000729 -0.000000107 36 1 0.000000696 -0.000000189 -0.000000720 37 1 0.000000080 -0.000000958 -0.000000813 38 1 0.000000166 -0.000001487 -0.000000600 39 1 -0.000000202 -0.000001148 -0.000000796 40 1 -0.000000264 -0.000000225 -0.000001427 41 1 -0.000000028 0.000000349 -0.000000198 42 1 0.000000097 0.000001422 0.000000460 43 1 0.000000343 0.000001243 0.000000873 44 1 0.000000021 0.000000371 0.000000433 45 1 0.000000212 0.000000192 0.000000737 46 1 -0.000000297 0.000000293 -0.000000349 47 1 -0.000000676 0.000000854 -0.000000021 48 1 -0.000000285 0.000001457 0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002251 RMS 0.000000859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002288 RMS 0.000000496 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= -1.62D-09 DEPred=-1.89D-09 R= 8.56D-01 Trust test= 8.56D-01 RLast= 3.55D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00170 0.00237 0.00337 0.00444 Eigenvalues --- 0.00591 0.00704 0.00990 0.01281 0.01428 Eigenvalues --- 0.01485 0.01639 0.01801 0.01955 0.02045 Eigenvalues --- 0.02082 0.02120 0.02154 0.02165 0.02180 Eigenvalues --- 0.02194 0.02208 0.02216 0.02230 0.02244 Eigenvalues --- 0.02275 0.02286 0.02316 0.02369 0.02440 Eigenvalues --- 0.02484 0.02503 0.03095 0.04108 0.04233 Eigenvalues --- 0.04398 0.04927 0.05144 0.05359 0.05543 Eigenvalues --- 0.05625 0.06007 0.06300 0.06428 0.07170 Eigenvalues --- 0.07513 0.08008 0.08546 0.09344 0.12429 Eigenvalues --- 0.12791 0.13626 0.14752 0.15099 0.15315 Eigenvalues --- 0.15594 0.15784 0.15956 0.15983 0.15997 Eigenvalues --- 0.16011 0.16038 0.16085 0.16317 0.17081 Eigenvalues --- 0.17757 0.18639 0.19335 0.20062 0.20774 Eigenvalues --- 0.20989 0.21875 0.22455 0.22802 0.22969 Eigenvalues --- 0.23114 0.24103 0.24263 0.24376 0.24643 Eigenvalues --- 0.24865 0.25013 0.25037 0.25812 0.26870 Eigenvalues --- 0.27827 0.28901 0.29512 0.30079 0.30355 Eigenvalues --- 0.32007 0.32049 0.33533 0.34087 0.34348 Eigenvalues --- 0.34600 0.34693 0.34728 0.35019 0.35325 Eigenvalues --- 0.35397 0.35503 0.35531 0.35554 0.35589 Eigenvalues --- 0.35851 0.35890 0.36115 0.36589 0.37228 Eigenvalues --- 0.37998 0.38673 0.39289 0.40569 0.42221 Eigenvalues --- 0.42597 0.42994 0.43973 0.44739 0.45751 Eigenvalues --- 0.46140 0.46402 0.46928 0.47500 0.47921 Eigenvalues --- 0.48223 0.48654 0.49504 0.50088 0.52396 Eigenvalues --- 0.52769 0.53487 0.53942 0.55127 0.59096 Eigenvalues --- 0.63028 0.67195 1.27673 Eigenvalue 1 is 2.06D-08 Eigenvector: D18 D19 D17 D15 D16 1 -0.37218 -0.37202 -0.34817 -0.20924 -0.20908 D14 D32 D30 D73 D31 1 -0.18524 -0.18130 -0.17990 0.16534 -0.16442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-1.15488157D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.14023 0.00660 0.76166 0.36622 0.00575 Iteration 1 RMS(Cart)= 0.00008810 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00001 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 0.00000 0.00000 -0.00001 2.78693 R32 2.71387 0.00000 0.00001 0.00001 0.00001 2.71389 R33 2.64488 0.00000 -0.00001 0.00000 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00001 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 0.00000 -0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00001 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 -0.00001 -0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 -0.00001 -0.00001 1.90602 A17 1.85571 0.00000 0.00000 0.00001 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00001 0.00000 0.00001 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91666 A22 1.92923 0.00000 -0.00001 0.00000 -0.00001 1.92922 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00001 1.91668 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92702 A27 1.94220 0.00000 0.00000 0.00000 -0.00001 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00001 0.00001 1.91556 A31 1.90362 0.00000 0.00000 0.00000 -0.00001 1.90361 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92020 0.00000 0.00001 0.00001 0.00001 1.92022 A34 1.92794 0.00000 0.00000 0.00000 -0.00001 1.92793 A35 1.92804 0.00000 -0.00001 0.00000 -0.00001 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 -0.00001 -0.00001 2.14170 A41 2.15701 0.00000 0.00000 0.00000 0.00001 2.15702 A42 1.92615 0.00000 0.00000 0.00000 -0.00001 1.92614 A43 2.11200 0.00000 0.00000 0.00001 0.00001 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20844 A48 2.11429 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00001 2.07856 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 -0.00001 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00001 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 A85 3.14382 0.00000 0.00000 0.00000 0.00000 3.14382 D1 -0.00065 0.00000 0.00001 0.00000 0.00001 -0.00064 D2 3.12912 0.00000 0.00001 0.00000 0.00001 3.12913 D3 0.00840 0.00000 -0.00001 0.00000 0.00000 0.00840 D4 -3.11023 0.00000 -0.00001 0.00000 -0.00001 -3.11024 D5 1.21052 0.00000 -0.00002 0.00000 -0.00003 1.21050 D6 -0.90689 0.00000 -0.00002 -0.00001 -0.00003 -0.90692 D7 -3.00543 0.00000 -0.00001 -0.00001 -0.00002 -3.00545 D8 0.00668 0.00000 0.00000 0.00000 -0.00001 0.00667 D9 3.08189 0.00000 0.00000 0.00005 0.00004 3.08194 D10 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 -0.00001 0.00000 3.13698 D12 -3.07601 0.00000 0.00000 -0.00005 -0.00005 -3.07606 D13 0.06942 0.00000 0.00000 -0.00006 -0.00006 0.06936 D14 -1.60704 0.00000 0.00002 0.00006 0.00008 -1.60696 D15 2.53406 0.00000 0.00003 0.00007 0.00009 2.53416 D16 0.48827 0.00000 0.00003 0.00007 0.00009 0.48837 D17 1.45342 0.00000 0.00002 0.00012 0.00014 1.45356 D18 -0.68867 0.00000 0.00003 0.00013 0.00015 -0.68851 D19 -2.73446 0.00000 0.00003 0.00012 0.00015 -2.73431 D20 -0.00302 0.00000 0.00001 0.00000 0.00001 -0.00301 D21 3.13176 0.00000 0.00000 0.00000 0.00001 3.13176 D22 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00182 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13647 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13954 0.00000 0.00000 0.00001 0.00001 -3.13954 D26 -0.00732 0.00000 -0.00001 0.00000 -0.00002 -0.00733 D27 -3.13696 0.00000 -0.00001 0.00000 -0.00001 -3.13698 D28 0.01420 0.00000 0.00001 0.00000 0.00001 0.01422 D29 -3.13898 0.00000 0.00002 0.00000 0.00003 -3.13895 D30 0.92560 0.00000 -0.00002 0.00006 0.00004 0.92565 D31 3.05054 0.00000 -0.00003 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2.03796 0.00000 0.00001 -0.00002 -0.00001 2.03795 D51 -1.06742 0.00000 0.00001 -0.00002 -0.00001 -1.06743 D52 -2.13563 0.00000 0.00001 -0.00002 0.00000 -2.13563 D53 1.04218 0.00000 0.00001 -0.00002 0.00000 1.04218 D54 1.00218 0.00000 0.00003 0.00001 0.00003 1.00221 D55 3.10023 0.00000 0.00003 0.00001 0.00004 3.10027 D56 -1.08983 0.00000 0.00002 0.00001 0.00003 -1.08980 D57 -1.13644 0.00000 0.00003 0.00001 0.00004 -1.13640 D58 0.96161 0.00000 0.00003 0.00001 0.00004 0.96165 D59 3.05474 0.00000 0.00003 0.00000 0.00003 3.05477 D60 3.07975 0.00000 0.00002 0.00001 0.00003 3.07978 D61 -1.10539 0.00000 0.00003 0.00001 0.00004 -1.10535 D62 0.98774 0.00000 0.00002 0.00001 0.00003 0.98776 D63 2.36327 0.00000 0.00002 0.00000 0.00001 2.36328 D64 -0.79132 0.00000 0.00001 0.00000 0.00001 -0.79131 D65 -1.77248 0.00000 0.00001 0.00000 0.00001 -1.77247 D66 1.35611 0.00000 0.00001 0.00000 0.00001 1.35612 D67 0.30340 0.00000 0.00002 0.00000 0.00001 0.30341 D68 -2.85119 0.00000 0.00001 0.00000 0.00001 -2.85118 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13978 0.00000 -0.00002 0.00000 -0.00002 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02700 0.00000 -0.00001 0.00000 -0.00002 -0.02701 D73 2.82945 0.00000 -0.00002 -0.00004 -0.00007 2.82938 D74 -0.31144 0.00000 -0.00001 -0.00004 -0.00005 -0.31149 D75 -0.32530 0.00000 -0.00001 -0.00005 -0.00005 -0.32535 D76 2.81699 0.00000 0.00001 -0.00005 -0.00004 2.81696 D77 3.12942 0.00000 0.00002 0.00000 0.00002 3.12944 D78 -0.03280 0.00000 0.00002 0.00000 0.00002 -0.03278 D79 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01287 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13301 0.00000 -0.00003 0.00000 -0.00003 -3.13303 D82 0.00339 0.00000 -0.00001 0.00001 -0.00001 0.00338 D83 0.00927 0.00000 -0.00001 0.00000 -0.00001 0.00926 D84 -3.13752 0.00000 0.00000 0.00001 0.00001 -3.13751 D85 0.00727 0.00000 0.00001 0.00001 0.00001 0.00729 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11394 0.00000 0.00001 0.00000 0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14012 0.00000 -0.00002 0.00000 -0.00002 3.14010 D90 0.00202 0.00000 -0.00001 0.00000 -0.00001 0.00201 D91 0.00865 0.00000 -0.00001 0.00000 -0.00001 0.00864 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13953 0.00000 0.00001 0.00000 0.00001 3.13954 D94 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13653 0.00000 -0.00001 0.00000 -0.00001 -3.13654 D99 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D100 0.00281 0.00000 -0.00001 0.00000 -0.00001 0.00280 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00001 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00001 0.00000 0.00001 3.13225 D105 -0.02620 0.00000 0.00000 0.00001 0.00001 -0.02619 D106 3.10459 0.00000 -0.00001 0.00000 -0.00001 3.10458 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00183 0.00000 -0.00001 0.00000 -0.00001 -0.00184 D109 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 -0.00001 0.00000 0.00000 -0.00108 D115 -0.00145 0.00000 -0.00001 0.00000 -0.00001 -0.00146 D116 3.13866 0.00000 -0.00001 0.00000 -0.00001 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 -0.00001 -0.00001 3.13230 D122 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13968 0.00000 0.00001 0.00000 0.00001 -3.13967 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 0.000088 0.000004 NO Predicted change in Energy=-2.771789D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988489 7.925167 6.666751 2 9 0 -2.032087 10.800142 2.837401 3 9 0 2.387655 9.510197 -0.021457 4 8 0 1.075926 8.398657 4.442587 5 7 0 1.120345 11.153810 5.092915 6 7 0 2.125866 10.890916 5.957399 7 7 0 2.739655 12.499798 4.489614 8 7 0 -0.505150 7.357766 6.483468 9 7 0 3.779281 4.284785 11.994678 10 6 0 3.068389 11.722604 5.555453 11 6 0 1.508134 12.107839 4.225963 12 6 0 -0.107225 10.392644 5.135221 13 6 0 -0.066041 9.167995 4.179962 14 6 0 -1.360483 8.308903 4.362928 15 6 0 -1.357661 7.090924 3.428086 16 6 0 -1.491099 7.853058 5.792520 17 6 0 -2.205357 7.240709 8.035379 18 6 0 -0.886385 7.012494 7.763408 19 6 0 2.992982 4.750006 11.280942 20 6 0 0.113063 6.438000 8.683210 21 6 0 -0.104029 6.415804 10.065698 22 6 0 0.834622 5.860916 10.920578 23 6 0 2.016581 5.324451 10.398267 24 6 0 2.249108 5.351150 9.019411 25 6 0 1.301586 5.904841 8.172569 26 6 0 0.048626 9.657471 2.738924 27 6 0 1.174566 9.344575 1.979864 28 6 0 1.292238 9.826405 0.686065 29 6 0 0.322379 10.622811 0.099436 30 6 0 -0.806473 10.941953 0.845726 31 6 0 -0.921980 10.458225 2.137375 32 1 0 4.026225 11.775260 6.052689 33 1 0 0.868516 12.478600 3.437809 34 1 0 0.945615 7.984781 5.312558 35 1 0 -2.220445 8.939477 4.125041 36 1 0 -2.753205 7.027932 8.941056 37 1 0 -1.004606 6.851886 10.484430 38 1 0 0.662289 5.848948 11.990706 39 1 0 3.167205 4.937494 8.618051 40 1 0 1.476081 5.923103 7.103274 41 1 0 1.956097 8.733272 2.410503 42 1 0 0.450906 10.983048 -0.913963 43 1 0 -1.596988 11.561132 0.438714 44 1 0 -0.943537 11.046054 4.882780 45 1 0 -0.223576 10.055616 6.165888 46 1 0 -0.469840 6.482125 3.610068 47 1 0 -2.246581 6.478259 3.596278 48 1 0 -1.352062 7.411003 2.383736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883042 0.000000 3 F 8.726246 5.419515 0.000000 4 O 4.657313 4.243053 4.783706 0.000000 5 N 5.457436 3.892332 5.519451 2.831214 0.000000 6 N 5.954450 5.199154 6.141795 3.099740 1.351858 7 N 7.647144 5.328054 5.423226 4.426010 2.190393 8 N 2.553920 5.241688 7.437428 2.783604 4.357273 9 N 9.351038 12.652178 13.176838 9.014774 10.093948 10 C 7.234727 5.852657 6.038217 4.031997 2.081428 11 C 6.608465 4.021361 5.055876 3.740557 1.346164 12 C 4.090929 3.025083 5.796074 2.419829 1.445023 13 C 4.033540 2.886470 4.877463 1.401764 2.486856 14 C 2.846973 2.997424 5.891899 2.439363 3.844591 15 C 3.720821 3.816026 5.637342 2.943080 5.041747 16 C 1.735412 4.208408 7.182839 2.951205 4.266620 17 C 1.718988 6.302266 9.547719 5.001581 5.918677 18 C 2.540565 6.318580 8.806928 4.098776 5.320620 19 C 8.194535 11.539014 12.278846 7.984413 9.099844 20 C 3.987154 7.602857 9.507018 4.770132 6.011963 21 C 4.706499 8.671108 10.841331 6.078106 6.976846 22 C 6.080490 9.897057 11.638613 6.961517 7.877692 23 C 6.763037 10.175539 11.235160 6.767990 7.932933 24 C 6.292297 9.286409 9.952596 5.622363 7.096643 25 C 4.975334 7.971283 9.017772 4.492527 6.088415 26 C 5.258589 2.375870 3.621112 2.354236 2.988124 27 C 6.427492 3.624454 2.346125 2.639981 3.601022 28 C 7.596574 4.077689 1.341832 4.024515 4.605636 29 C 7.833821 3.615441 2.349019 4.937374 5.084638 30 C 6.909886 2.342864 3.606159 4.790532 4.668632 31 C 5.585883 1.356201 4.063619 3.680686 3.659254 32 H 8.025366 6.927631 6.686604 4.764257 3.122740 33 H 6.785006 3.404587 4.804760 4.206963 2.134915 34 H 4.161078 4.787418 5.732198 0.972175 3.181434 35 H 2.842359 2.270588 6.225251 3.355501 4.123218 36 H 2.456187 7.211392 10.626228 6.064433 6.843643 37 H 4.434231 8.667266 11.355515 6.574571 7.217369 38 H 6.781103 10.749742 12.675712 7.977857 8.713833 39 H 7.115218 9.737515 9.806040 5.812710 7.433627 40 H 4.912351 7.368203 8.028699 3.656192 5.615015 41 H 6.574010 4.512184 2.589263 2.239651 3.708480 42 H 8.868331 4.502382 2.591690 5.980164 6.046478 43 H 7.344724 2.553844 4.505049 5.759924 5.404757 44 H 4.135736 2.330019 6.124315 3.358678 2.077348 45 H 3.526248 3.860551 6.737896 2.721027 2.040447 46 H 4.215361 4.656490 5.524714 2.599148 5.152879 47 H 3.474446 4.393242 6.614892 3.929786 5.952890 48 H 4.613727 3.486332 4.917016 3.333085 5.240330 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436456 6.398805 0.000000 9 N 9.100741 11.175565 7.627123 0.000000 10 C 1.319702 1.359452 5.716922 9.863576 0.000000 11 C 2.204624 1.319009 5.631416 11.256608 2.085747 12 C 2.431245 3.600227 3.344637 9.973115 3.468416 13 C 3.306387 4.366775 2.962412 9.985091 4.271141 14 C 4.622095 5.864365 2.476479 10.042625 5.717549 15 C 5.742153 6.868097 3.183290 10.375408 6.750411 16 C 4.726331 6.417868 1.301852 8.886858 5.984857 17 C 6.033366 8.042612 2.304958 7.760763 7.351857 18 C 5.232350 7.346863 1.379420 6.863853 6.534557 19 C 8.173296 10.307550 6.484835 1.159361 9.022418 20 C 5.595523 7.825000 2.463133 5.389185 6.814973 21 C 6.471258 8.728932 3.725663 4.831387 7.653018 22 C 7.183409 9.437225 4.870677 3.508404 8.254312 23 C 7.121712 9.323123 5.081255 2.595486 8.092930 24 C 6.330886 8.477197 4.247758 3.511521 7.298332 25 C 5.517912 7.689321 2.868509 4.834467 6.619460 26 C 4.024288 4.287817 4.429099 11.333690 4.616988 27 C 4.372291 4.324787 5.201087 11.518790 4.693232 28 C 5.441975 4.869192 6.552455 12.836654 5.519168 29 C 6.135160 5.351632 7.218115 13.914652 6.206306 30 C 5.893252 5.317877 6.687401 13.771208 6.148617 31 C 4.906034 4.807142 5.354915 12.545104 5.404160 32 H 2.098215 2.150214 6.342963 9.564279 1.080494 33 H 3.232647 2.146603 6.114405 12.199638 3.145693 34 H 3.202254 4.927595 1.966951 8.146801 4.305402 35 H 5.104515 6.116485 3.317563 10.935907 6.145212 36 H 6.901463 8.940255 3.346981 7.715105 8.209336 37 H 6.826979 9.047443 4.063628 5.635285 8.037911 38 H 7.997767 10.237950 5.828302 3.487444 9.038895 39 H 6.603536 8.626427 4.888799 3.493176 7.444930 40 H 5.139495 7.188933 2.523429 5.649305 6.210105 41 H 4.155084 4.373029 4.953665 10.722381 4.479286 42 H 7.073161 6.061151 8.293293 14.919043 7.017941 43 H 6.690644 6.008107 7.443081 14.676165 6.926242 44 H 3.255781 3.979177 4.044485 10.890311 4.123804 45 H 2.502213 4.191020 2.731033 9.126892 3.740121 46 H 5.628951 6.876543 3.004067 9.653239 6.615603 47 H 6.645655 7.868897 3.484534 10.566715 7.719483 48 H 6.080859 6.860955 4.186633 11.334643 6.941907 11 12 13 14 15 11 C 0.000000 12 C 2.525477 0.000000 13 C 3.335090 1.553699 0.000000 14 C 4.762314 2.551287 1.564320 0.000000 15 C 5.832566 3.921639 2.558871 1.535386 0.000000 16 C 5.436236 2.965913 2.521942 1.506184 2.487810 17 C 7.210452 4.769461 4.812000 3.916854 4.687021 18 C 6.649044 4.351996 4.261483 3.669974 4.361567 19 C 10.301224 8.900591 8.905064 8.915006 9.277679 20 C 7.345771 5.317514 5.269174 4.933199 5.495968 21 C 8.312692 6.334420 6.497530 6.138737 6.788614 22 C 9.181261 7.409048 7.562002 7.335797 7.902940 23 C 9.185326 7.608994 7.601149 7.532386 7.942881 24 C 8.317394 6.786449 6.583957 6.592442 6.877391 25 C 7.354968 5.599161 5.334744 5.232542 5.566732 26 C 3.216482 2.511376 1.526213 2.538032 3.006617 27 C 3.576571 3.563385 2.531939 3.630162 3.686253 28 C 4.216923 4.698310 3.806014 4.781115 4.692920 29 C 4.543078 5.059315 4.349489 5.134545 5.135822 30 C 4.259425 4.380691 3.848674 4.428384 4.669348 31 C 3.604009 3.107282 2.563101 3.124892 3.632419 32 H 3.128628 4.454075 5.201113 6.624767 7.603799 33 H 1.080631 2.860856 3.519132 4.817743 5.829495 34 H 4.300782 2.633956 1.925154 2.514944 3.107297 35 H 4.893977 2.756421 2.167186 1.092587 2.155757 36 H 8.136128 5.727728 5.871008 4.953769 5.687209 37 H 8.550282 6.477368 6.781710 6.302567 7.069214 38 H 10.009016 8.260447 8.517878 8.265953 8.884883 39 H 8.570695 7.253320 6.931642 7.069119 7.214389 40 H 6.821357 5.133895 4.631762 4.609516 4.785489 41 H 3.858014 3.799329 2.721950 3.871919 3.835854 42 H 5.366725 6.103501 5.432285 6.186902 6.105156 43 H 4.927873 5.063787 4.697642 5.102194 5.382972 44 H 2.751270 1.090912 2.188848 2.817105 4.234464 45 H 3.312664 1.090595 2.180961 2.755763 4.191790 46 H 5.995029 4.213044 2.775199 2.167294 1.091778 47 H 6.796070 4.718856 3.511428 2.173518 1.092624 48 H 5.799552 4.243875 2.822641 2.173361 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226348 1.365920 0.000000 19 C 7.736840 6.615135 5.704505 0.000000 20 C 3.596083 2.537538 1.474780 4.229830 0.000000 21 C 4.716961 3.036156 2.503729 3.720642 1.399605 22 C 5.972821 4.412446 3.775675 2.454078 2.420638 23 C 6.317482 5.203849 4.268394 1.436127 2.793706 24 C 5.537284 4.937713 3.764163 2.455452 2.420116 25 C 4.154428 3.755264 2.486267 3.722425 1.399142 26 C 3.866666 6.242884 5.754614 10.281951 6.760450 27 C 4.885359 7.247026 6.567762 10.532177 7.383076 28 C 6.141413 8.539989 7.921697 11.870711 8.765049 29 C 6.585700 8.989285 8.557568 12.909223 9.551839 30 C 5.872032 8.206533 7.956215 12.714944 9.086104 31 C 4.524475 6.840022 6.597467 11.468021 7.751224 32 H 6.774379 7.957752 7.052959 8.817960 7.121715 33 H 5.701586 7.617207 7.188102 11.214244 8.035782 34 H 2.487024 4.230369 3.210643 7.090633 3.800917 35 H 2.119608 4.263423 4.327897 9.794815 5.699083 36 H 3.490992 1.079659 2.207286 6.609287 2.937686 37 H 4.822141 2.755148 2.728321 4.586179 2.159833 38 H 6.860834 5.079862 4.649976 2.672746 3.404138 39 H 6.179316 5.874413 4.633318 2.675162 3.403461 40 H 3.774514 4.019687 2.683988 4.596743 2.149217 41 H 4.908765 7.154346 6.300347 9.778866 6.929062 42 H 7.651479 10.057413 9.635892 13.929418 10.624375 43 H 6.513391 8.760450 8.651371 13.601955 9.856088 44 H 3.364918 5.100168 4.956903 9.801677 6.065792 45 H 2.568518 3.917417 3.500283 8.041114 4.420111 46 H 2.772278 4.813610 4.207735 8.592652 5.106711 47 H 2.698945 4.504292 4.415939 9.460123 5.607711 48 H 3.440139 5.718232 5.414475 10.252833 6.540390 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408036 1.399153 0.000000 24 C 2.786658 2.423854 1.398581 0.000000 25 C 2.412628 2.787748 2.408693 1.386187 0.000000 26 C 8.013322 9.053789 9.017397 7.926603 6.721357 27 C 8.694437 9.601449 9.366958 8.164393 7.085020 28 C 10.077663 10.985435 10.729359 9.507269 8.451420 29 C 10.826224 11.833645 11.705079 10.538911 9.401785 30 C 10.295016 11.402315 11.435777 10.363531 9.137781 31 C 8.936919 10.068046 10.160370 9.137857 7.880426 32 H 7.866830 8.298322 8.033409 7.295805 6.810240 33 H 9.035058 9.989331 10.047283 9.157558 8.112941 34 H 5.114273 5.997751 5.838558 4.730313 3.554227 35 H 6.792610 8.061656 8.388931 7.537098 6.164105 36 H 2.942390 4.260627 5.270311 5.276446 4.277059 37 H 1.084686 2.134246 3.386451 3.871066 3.400017 38 H 2.148074 1.083981 2.155241 3.405054 3.871691 39 H 3.870666 3.405185 2.154725 1.084022 2.148197 40 H 3.393443 3.871323 3.392271 2.143894 1.083593 41 H 8.259346 9.051493 8.684935 7.429823 6.452117 42 H 11.904648 12.901157 12.745102 11.559573 10.443989 43 H 11.017357 12.176809 12.294177 11.268749 10.010388 44 H 7.000474 8.154908 8.480545 7.728948 6.503488 45 H 5.335827 6.428249 6.731661 6.032310 4.856112 46 H 6.466327 7.451918 7.321349 6.158959 4.928247 47 H 6.815265 7.969962 8.110048 7.133860 5.818998 48 H 7.846053 8.947739 8.940591 7.825829 6.543772 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823778 2.428192 1.385287 0.000000 30 C 2.442394 2.786108 2.382126 1.390362 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384086 32 H 5.593511 5.534265 6.330353 7.105479 7.152750 33 H 3.019839 3.470070 3.845227 3.858362 3.447574 34 H 3.197823 3.606704 4.991610 5.875736 5.636246 35 H 2.754182 4.036333 4.995212 5.050254 4.094281 36 H 7.295969 8.321804 9.609472 10.027792 9.200201 37 H 8.305027 9.126332 10.494343 11.127843 10.472465 38 H 10.023816 10.615968 12.000496 12.818253 12.341253 39 H 8.158913 8.213313 9.504387 10.629331 10.594937 40 H 5.918672 6.168202 7.513331 8.513051 8.340013 41 H 2.144866 1.081634 2.146937 3.403002 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163145 43 H 3.409243 3.869080 3.379065 2.163221 1.083492 44 H 2.740195 3.975967 4.909038 4.966091 4.040721 45 H 3.460736 4.470255 5.690228 6.117321 5.424895 46 H 3.333245 3.681746 4.779009 5.486112 5.257849 47 H 4.013779 4.746873 5.674739 6.000398 5.437280 48 H 2.671087 3.207126 3.963405 4.282229 3.889827 31 32 33 34 35 31 C 0.000000 32 H 6.445850 0.000000 33 H 2.996484 4.159737 0.000000 34 H 4.437074 4.940211 4.869809 0.000000 35 H 2.818408 7.125895 4.747564 3.513628 0.000000 36 H 7.836477 8.765869 8.550578 5.269044 5.208823 37 H 9.093175 8.318005 9.209961 5.642258 6.802803 38 H 10.992882 9.038655 10.823440 7.017101 8.929177 39 H 9.444526 7.353505 9.433301 5.014749 8.076496 40 H 7.139900 6.469521 7.535205 2.781829 5.624294 41 H 3.366510 5.177320 4.033072 3.162790 4.519476 42 H 3.386875 7.870499 4.620497 6.928486 6.058372 43 H 2.134828 7.948779 3.989364 6.558161 4.566266 44 H 2.807713 5.157418 2.724641 3.622844 2.577272 45 H 4.108379 4.585934 3.808665 2.526567 3.065666 46 H 4.264109 7.361947 6.146428 2.675810 3.060783 47 H 4.441069 8.569730 6.762621 3.924964 2.517512 48 H 3.087269 7.837979 5.632280 3.766502 2.474362 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728209 2.460343 0.000000 39 H 6.286933 4.955026 4.298855 0.000000 40 H 4.741830 4.295191 4.955274 2.475051 0.000000 41 H 8.230057 8.803050 10.088288 7.376203 5.490862 42 H 11.091919 12.210995 13.890073 11.609751 9.535729 43 H 9.704461 11.110551 13.083650 11.552994 9.254593 44 H 5.990810 6.998090 8.950485 8.256207 6.085209 45 H 4.823635 5.433573 7.239428 6.611027 4.565653 46 H 5.825041 6.905038 8.480431 6.379175 4.037524 47 H 5.396801 7.009190 8.906401 7.543291 5.144457 48 H 6.716278 8.127398 9.939391 8.087565 5.699673 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521465 0.000000 44 H 4.457465 5.962439 4.521286 0.000000 45 H 4.538996 7.172123 6.078928 1.773606 0.000000 46 H 3.520197 6.447708 6.092968 4.761684 4.400307 47 H 4.914636 6.921838 6.018952 4.921155 4.846951 48 H 3.562727 5.185077 4.589845 4.430092 4.751014 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329314 0.0729428 0.0654500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5968733597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5544234590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000118 -0.000021 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2979 2777. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000052 0.000000143 -0.000000020 2 9 -0.000000043 0.000000710 0.000000727 3 9 -0.000000467 0.000000899 0.000000131 4 8 0.000000249 -0.000000185 0.000000717 5 7 -0.000000790 -0.000000026 0.000001171 6 7 -0.000000065 0.000000192 0.000001182 7 7 0.000000782 -0.000000144 0.000000326 8 7 -0.000000062 0.000000463 -0.000000587 9 7 -0.000000249 -0.000001769 -0.000001121 10 6 0.000000355 -0.000000700 -0.000000041 11 6 -0.000000536 -0.000001014 0.000000988 12 6 0.000002247 0.000000722 -0.000000603 13 6 -0.000001269 -0.000000485 0.000000684 14 6 0.000001813 0.000002106 0.000000046 15 6 -0.000001557 0.000000067 -0.000000528 16 6 -0.000001745 0.000000096 -0.000000864 17 6 0.000000179 0.000000183 -0.000000578 18 6 -0.000000239 -0.000001166 0.000001352 19 6 -0.000001763 -0.000000997 -0.000002368 20 6 -0.000000159 -0.000000386 -0.000000602 21 6 0.000000549 -0.000001874 -0.000000103 22 6 0.000000660 -0.000001209 -0.000001777 23 6 0.000001088 -0.000001754 0.000000153 24 6 -0.000001153 -0.000000975 0.000000579 25 6 0.000000639 -0.000000533 -0.000000125 26 6 -0.000000110 0.000000329 -0.000000878 27 6 -0.000000007 0.000000170 0.000000495 28 6 -0.000000202 0.000001341 0.000000181 29 6 0.000000280 0.000000802 0.000000096 30 6 0.000000030 0.000000934 0.000001070 31 6 0.000000186 0.000001846 0.000000252 32 1 0.000000517 -0.000000650 0.000000574 33 1 0.000000755 0.000000915 0.000000718 34 1 0.000000596 -0.000000212 -0.000000241 35 1 -0.000000145 0.000001296 0.000000256 36 1 0.000000092 -0.000000072 -0.000000900 37 1 0.000000370 -0.000000969 -0.000000065 38 1 0.000000134 -0.000001454 -0.000000740 39 1 -0.000000316 -0.000000999 -0.000000819 40 1 -0.000000183 -0.000000697 -0.000000806 41 1 -0.000000321 0.000000630 0.000000101 42 1 0.000000049 0.000001285 0.000000559 43 1 -0.000000080 0.000001352 0.000000923 44 1 0.000000174 0.000000490 0.000000597 45 1 0.000000015 -0.000000526 0.000000505 46 1 0.000000140 0.000000543 -0.000000170 47 1 -0.000000191 0.000000638 -0.000000320 48 1 -0.000000196 0.000000644 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002368 RMS 0.000000822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002277 RMS 0.000000428 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= 1.13D-10 DEPred=-2.77D-10 R=-4.09D-01 Trust test=-4.09D-01 RLast= 3.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00175 0.00287 0.00312 0.00418 Eigenvalues --- 0.00722 0.00732 0.00907 0.01259 0.01400 Eigenvalues --- 0.01530 0.01570 0.01791 0.01829 0.02019 Eigenvalues --- 0.02083 0.02114 0.02143 0.02156 0.02170 Eigenvalues --- 0.02191 0.02209 0.02216 0.02233 0.02245 Eigenvalues --- 0.02276 0.02285 0.02325 0.02365 0.02431 Eigenvalues --- 0.02493 0.02573 0.03166 0.03906 0.04288 Eigenvalues --- 0.04370 0.04420 0.05111 0.05380 0.05523 Eigenvalues --- 0.05617 0.06057 0.06280 0.06389 0.07262 Eigenvalues --- 0.07696 0.08084 0.08542 0.09391 0.12130 Eigenvalues --- 0.12960 0.14389 0.14602 0.14857 0.15238 Eigenvalues --- 0.15472 0.15773 0.15952 0.15983 0.15998 Eigenvalues --- 0.16017 0.16038 0.16081 0.16210 0.16895 Eigenvalues --- 0.17455 0.18752 0.19126 0.20164 0.20813 Eigenvalues --- 0.20920 0.21781 0.22297 0.22733 0.23137 Eigenvalues --- 0.23759 0.23941 0.24270 0.24494 0.24682 Eigenvalues --- 0.24911 0.24970 0.25167 0.25895 0.26943 Eigenvalues --- 0.27373 0.28861 0.29540 0.29614 0.30515 Eigenvalues --- 0.32080 0.32334 0.33093 0.34233 0.34457 Eigenvalues --- 0.34653 0.34698 0.34759 0.34933 0.35199 Eigenvalues --- 0.35414 0.35503 0.35553 0.35572 0.35613 Eigenvalues --- 0.35835 0.35984 0.36071 0.36751 0.37531 Eigenvalues --- 0.38094 0.38486 0.38996 0.40143 0.42436 Eigenvalues --- 0.42939 0.43354 0.44271 0.44750 0.45800 Eigenvalues --- 0.46237 0.46529 0.47174 0.47718 0.47842 Eigenvalues --- 0.48248 0.49125 0.49542 0.50134 0.52631 Eigenvalues --- 0.52922 0.53214 0.53855 0.55283 0.59258 Eigenvalues --- 0.63193 0.66461 1.27089 Eigenvalue 1 is 1.92D-07 Eigenvector: D6 D5 D7 D76 D75 1 -0.39299 -0.38776 -0.36089 -0.30296 -0.28941 D74 D73 D15 D63 D67 1 -0.27054 -0.25699 0.14618 0.14497 0.13616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.04290946D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.10314 0.12601 0.02650 0.64747 0.09688 Iteration 1 RMS(Cart)= 0.00007223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00001 0.00000 0.00001 2.14404 A14 2.20989 0.00000 -0.00001 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00001 0.00000 0.00001 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 -0.00001 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 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-3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.792120D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988495 7.925209 6.666772 2 9 0 -2.032099 10.800145 2.837357 3 9 0 2.387655 9.510132 -0.021451 4 8 0 1.075913 8.398706 4.442617 5 7 0 1.120314 11.153828 5.092952 6 7 0 2.125753 10.890970 5.957543 7 7 0 2.739733 12.499689 4.489660 8 7 0 -0.505162 7.357796 6.483469 9 7 0 3.779322 4.284755 11.994603 10 6 0 3.068345 11.722580 5.555598 11 6 0 1.508217 12.107757 4.225942 12 6 0 -0.107272 10.392689 5.135203 13 6 0 -0.066062 9.168024 4.179965 14 6 0 -1.360498 8.308930 4.362932 15 6 0 -1.357672 7.090939 3.428104 16 6 0 -1.491116 7.853091 5.792527 17 6 0 -2.205352 7.240752 8.035395 18 6 0 -0.886384 7.012525 7.763414 19 6 0 2.993017 4.749988 11.280880 20 6 0 0.113075 6.438022 8.683202 21 6 0 -0.104024 6.415757 10.065689 22 6 0 0.834637 5.860860 10.920550 23 6 0 2.016613 5.324448 10.398226 24 6 0 2.249147 5.351212 9.019373 25 6 0 1.301618 5.904917 8.172548 26 6 0 0.048614 9.657472 2.738916 27 6 0 1.174556 9.344557 1.979868 28 6 0 1.292236 9.826360 0.686059 29 6 0 0.322382 10.622755 0.099408 30 6 0 -0.806472 10.941918 0.845687 31 6 0 -0.921986 10.458218 2.137346 32 1 0 4.026141 11.775241 6.052912 33 1 0 0.868682 12.478479 3.437702 34 1 0 0.945586 7.984817 5.312580 35 1 0 -2.220460 8.939503 4.125040 36 1 0 -2.753198 7.027987 8.941076 37 1 0 -1.004615 6.851793 10.484439 38 1 0 0.662296 5.848843 11.990676 39 1 0 3.167258 4.937598 8.618001 40 1 0 1.476122 5.923224 7.103256 41 1 0 1.956083 8.733262 2.410525 42 1 0 0.450916 10.982969 -0.913998 43 1 0 -1.596984 11.561090 0.438659 44 1 0 -0.943562 11.046110 4.882720 45 1 0 -0.223678 10.055673 6.165867 46 1 0 -0.469837 6.482158 3.610086 47 1 0 -2.246579 6.478260 3.596316 48 1 0 -1.352090 7.411001 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657304 4.243055 4.783706 0.000000 5 N 5.457399 3.892366 5.519511 2.831184 0.000000 6 N 5.954350 5.199188 6.141960 3.099766 1.351858 7 N 7.647110 5.328127 5.423241 4.425898 2.190393 8 N 2.553918 5.241702 7.437400 2.783589 4.357243 9 N 9.351045 12.652197 13.176754 9.014738 10.093923 10 C 7.234643 5.852714 6.038356 4.031954 2.081429 11 C 6.608464 4.021425 5.055830 3.740441 1.346164 12 C 4.090918 3.025076 5.796089 2.419829 1.445020 13 C 4.033537 2.886472 4.877464 1.401765 2.486855 14 C 2.846980 2.997429 5.891889 2.439367 3.844581 15 C 3.720829 3.816025 5.637322 2.943099 5.041746 16 C 1.735411 4.208423 7.182826 2.951201 4.266595 17 C 1.718989 6.302293 9.547700 5.001561 5.918630 18 C 2.540568 6.318606 8.806901 4.098756 5.320582 19 C 8.194541 11.539033 12.278767 7.984376 9.099815 20 C 3.987160 7.602881 9.506974 4.770104 6.011925 21 C 4.706512 8.671167 10.841311 6.078098 6.976850 22 C 6.080502 9.897108 11.638576 6.961501 7.877692 23 C 6.763047 10.175563 11.235092 6.767958 7.932903 24 C 6.292304 9.286403 9.952502 5.622312 7.096576 25 C 4.975340 7.971274 9.017687 4.492473 6.088337 26 C 5.258596 2.375870 3.621111 2.354238 2.988161 27 C 6.427489 3.624454 2.346125 2.639981 3.601068 28 C 7.596576 4.077689 1.341832 4.024515 4.605696 29 C 7.833833 3.615441 2.349019 4.937375 5.084704 30 C 6.909906 2.342864 3.606159 4.790533 4.668690 31 C 5.585902 1.356201 4.063618 3.680689 3.659299 32 H 8.025253 6.927689 6.686796 4.764230 3.122740 33 H 6.785057 3.404666 4.804592 4.206822 2.134918 34 H 4.161056 4.787423 5.732193 0.972175 3.181414 35 H 2.842371 2.270595 6.225249 3.355502 4.123210 36 H 2.456182 7.211418 10.626208 6.064412 6.843590 37 H 4.434251 8.667357 11.355526 6.574583 7.217407 38 H 6.781115 10.749810 12.675689 7.977848 8.713853 39 H 7.115223 9.737486 9.805915 5.812643 7.433536 40 H 4.912359 7.368167 8.028589 3.656115 5.614903 41 H 6.573998 4.512183 2.589264 2.239648 3.708512 42 H 8.868344 4.502383 2.591689 5.980165 6.046548 43 H 7.344748 2.553842 4.505051 5.759925 5.404814 44 H 4.135773 2.330005 6.124306 3.358678 2.077351 45 H 3.526188 3.860520 6.737921 2.721042 2.040442 46 H 4.215372 4.656478 5.524667 2.599155 5.152860 47 H 3.474450 4.393258 6.614877 3.929795 5.952883 48 H 4.613732 3.486327 4.917014 3.333122 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436399 6.398725 0.000000 9 N 9.100685 11.175422 7.627122 0.000000 10 C 1.319702 1.359451 5.716838 9.863443 0.000000 11 C 2.204624 1.319011 5.631364 11.256526 2.085749 12 C 2.431240 3.600224 3.344654 9.973156 3.468412 13 C 3.306415 4.366737 2.962409 9.985082 4.271139 14 C 4.622084 5.864334 2.476476 10.042616 5.717527 15 C 5.742174 6.868058 3.183275 10.375369 6.750405 16 C 4.726276 6.417820 1.301853 8.886860 5.984794 17 C 6.033244 8.042544 2.304955 7.760771 7.351738 18 C 5.232254 7.346779 1.379421 6.863855 6.534444 19 C 8.173232 10.307409 6.484834 1.159361 9.022282 20 C 5.595430 7.824892 2.463134 5.389184 6.814843 21 C 6.471191 8.728877 3.725675 4.831382 7.652922 22 C 7.183344 9.437150 4.870685 3.508399 8.254207 23 C 7.121639 9.322990 5.081258 2.595482 8.092792 24 C 6.330794 8.477010 4.247754 3.511518 7.298161 25 C 5.517805 7.689139 2.868502 4.834464 6.619287 26 C 4.024374 4.287823 4.429092 11.333668 4.617050 27 C 4.372421 4.324777 5.201066 11.518738 4.693323 28 C 5.442122 4.869222 6.552435 12.836594 5.519296 29 C 6.135294 5.351709 7.218103 13.914609 6.206444 30 C 5.893353 5.317966 6.687399 13.771189 6.148732 31 C 4.906108 4.807200 5.354918 12.545097 5.404239 32 H 2.098214 2.150215 6.342863 9.564099 1.080494 33 H 3.232648 2.146601 6.114372 12.199570 3.145693 34 H 3.202265 4.927498 1.966928 8.146776 4.305350 35 H 5.104494 6.116485 3.317563 10.935908 6.145199 36 H 6.901324 8.940186 3.346980 7.715126 8.209204 37 H 6.826928 9.047444 4.063650 5.635276 8.037851 38 H 7.997715 10.237907 5.828312 3.487440 9.038810 39 H 6.603439 8.626192 4.888789 3.493174 7.444735 40 H 5.139375 7.188706 2.523415 5.649300 6.209907 41 H 4.155217 4.372972 4.953635 10.722311 4.479356 42 H 7.073304 6.061242 8.293280 14.918993 7.018094 43 H 6.690734 6.008219 7.443083 14.676156 6.926359 44 H 3.255766 3.979203 4.044533 10.890383 4.123806 45 H 2.502188 4.191024 2.731052 9.126975 3.740110 46 H 5.628967 6.876458 3.004050 9.653189 6.615570 47 H 6.645652 7.868861 3.484504 10.566654 7.719462 48 H 6.080920 6.860950 4.186624 11.334607 6.941945 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335041 1.553700 0.000000 14 C 4.762287 2.551280 1.564316 0.000000 15 C 5.832524 3.921639 2.558874 1.535388 0.000000 16 C 5.436210 2.965916 2.521941 1.506185 2.487807 17 C 7.210428 4.769461 4.811994 3.916857 4.687018 18 C 6.649002 4.352013 4.261481 3.669977 4.361557 19 C 10.301143 8.900630 8.905055 8.914997 9.277642 20 C 7.345712 5.317541 5.269169 4.933198 5.495949 21 C 8.312692 6.334484 6.497551 6.138752 6.788597 22 C 9.181243 7.409110 7.562017 7.335805 7.902916 23 C 9.185251 7.609032 7.601144 7.532383 7.942852 24 C 8.317263 6.786455 6.583929 6.592426 6.877361 25 C 7.354836 5.599155 5.334711 5.232525 5.566707 26 C 3.216456 2.511382 1.526215 2.538029 3.006612 27 C 3.576514 3.563398 2.531940 3.630154 3.686239 28 C 4.216894 4.698323 3.806016 4.781108 4.692905 29 C 4.543096 5.059325 4.349491 5.134541 5.135808 30 C 4.259470 4.380694 3.848677 4.428384 4.669340 31 C 3.604039 3.107282 2.563103 3.124895 3.632417 32 H 3.128630 4.454070 5.201119 6.624743 7.603798 33 H 1.080631 2.860860 3.519065 4.817721 5.829438 34 H 4.300695 2.633975 1.925157 2.514936 3.107292 35 H 4.893981 2.756401 2.167180 1.092588 2.155763 36 H 8.136106 5.727723 5.871000 4.953769 5.687207 37 H 8.550338 6.477460 6.781755 6.302598 7.069208 38 H 10.009030 8.260525 8.517903 8.265966 8.884859 39 H 8.570518 7.253306 6.931596 7.069093 7.214354 40 H 6.821174 5.133857 4.631705 4.609489 4.785467 41 H 3.857919 3.799342 2.721949 3.871907 3.835840 42 H 5.366751 6.103511 5.432288 6.186898 6.105141 43 H 4.927944 5.063786 4.697643 5.102194 5.382964 44 H 2.751304 1.090912 2.188853 2.817120 4.234474 45 H 3.312676 1.090595 2.180957 2.755730 4.191771 46 H 5.994943 4.213038 2.775189 2.167291 1.091779 47 H 6.796040 4.718852 3.511428 2.173521 1.092623 48 H 5.799531 4.243883 2.822657 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615143 5.704506 0.000000 20 C 3.596088 2.537545 1.474781 4.229830 0.000000 21 C 4.716976 3.036164 2.503735 3.720637 1.399607 22 C 5.972833 4.412455 3.775679 2.454074 2.420640 23 C 6.317488 5.203862 4.268399 1.436122 2.793709 24 C 5.537283 4.937726 3.764166 2.455448 2.420118 25 C 4.154425 3.755277 2.486270 3.722421 1.399144 26 C 3.866666 6.242883 5.754612 10.281929 6.760440 27 C 4.885350 7.247012 6.567743 10.532126 7.383046 28 C 6.141405 8.539979 7.921680 11.870654 8.765018 29 C 6.585698 8.989287 8.557562 12.909182 9.551822 30 C 5.872037 8.206546 7.956222 12.714927 9.086104 31 C 4.524483 6.840037 6.597478 11.468014 7.751229 32 H 6.774303 7.957596 7.052814 8.817776 7.121546 33 H 5.701585 7.617234 7.188095 11.214180 8.035754 34 H 2.487009 4.230339 3.210616 7.090606 3.800887 35 H 2.119610 4.263433 4.327906 9.794816 5.699090 36 H 3.490990 1.079658 2.207288 6.609308 2.937700 37 H 4.822169 2.755154 2.728330 4.586171 2.159836 38 H 6.860848 5.079868 4.649979 2.672743 3.404139 39 H 6.179308 5.874426 4.633320 2.675159 3.403462 40 H 3.774506 4.019704 2.683993 4.596737 2.149219 41 H 4.908749 7.154320 6.300316 9.778798 6.929017 42 H 7.651478 10.057415 9.635886 13.929371 10.624356 43 H 6.513399 8.760470 8.651384 13.601947 9.856095 44 H 3.364957 5.100218 4.956963 9.801748 6.065857 45 H 2.568492 3.917390 3.500299 8.041192 4.420156 46 H 2.772276 4.813610 4.207723 8.592604 5.106686 47 H 2.698931 4.504278 4.415912 9.460064 5.607673 48 H 3.440137 5.718230 5.414469 10.252799 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786655 2.423851 1.398579 0.000000 25 C 2.412627 2.787746 2.408693 1.386187 0.000000 26 C 8.013341 9.053798 9.017381 7.926561 6.721314 27 C 8.694431 9.601432 9.366914 8.164324 7.084953 28 C 10.077659 10.985418 10.729311 9.507195 8.451351 29 C 10.826237 11.833646 11.705047 10.538850 9.401728 30 C 10.295048 11.402336 11.435767 10.363491 9.137741 31 C 8.936956 10.068074 10.160369 9.137828 7.880396 32 H 7.866684 8.298163 8.033224 7.295598 6.810036 33 H 9.035097 9.989348 10.047229 9.157439 8.112825 34 H 5.114262 5.997736 5.838532 4.730271 3.554175 35 H 6.792636 8.061676 8.388937 7.537089 6.164095 36 H 2.942398 4.260642 5.270335 5.276473 4.277085 37 H 1.084685 2.134242 3.386448 3.871063 3.400018 38 H 2.148071 1.083981 2.155240 3.405051 3.871688 39 H 3.870664 3.405182 2.154724 1.084022 2.148196 40 H 3.393444 3.871322 3.392269 2.143892 1.083593 41 H 8.259322 9.051456 8.684874 7.429739 6.452036 42 H 11.904660 12.901155 12.745065 11.559507 10.443929 43 H 11.017399 12.176841 12.294176 11.268716 10.010356 44 H 7.000583 8.155011 8.480617 7.728981 6.503512 45 H 5.335909 6.428336 6.731735 6.032356 4.856138 46 H 6.466300 7.451883 7.321309 6.158921 4.928217 47 H 6.815221 7.969911 8.109998 7.133817 5.818963 48 H 7.846043 8.947720 8.940565 7.825801 6.543750 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593589 5.534388 6.330520 7.105650 7.152885 33 H 3.019751 3.469915 3.845084 3.858285 3.447564 34 H 3.197825 3.606700 4.991607 5.875735 5.636247 35 H 2.754182 4.036331 4.995212 5.050257 4.094287 36 H 7.295967 8.321789 9.609461 10.027794 9.200213 37 H 8.305074 9.126356 10.494371 11.127890 10.472532 38 H 10.023838 10.615964 12.000493 12.818269 12.341291 39 H 8.158848 8.213218 9.504284 10.629240 10.594869 40 H 5.918603 6.168108 7.513235 8.512966 8.339945 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740187 3.975960 4.909027 4.966077 4.040703 45 H 3.460738 4.470272 5.690244 6.117327 5.424887 46 H 3.333219 3.681707 4.778967 5.486074 5.257821 47 H 4.013780 4.746864 5.674732 6.000397 5.437289 48 H 2.671095 3.207132 3.963404 4.282223 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445942 0.000000 33 H 2.996477 4.159737 0.000000 34 H 4.437077 4.940165 4.869711 0.000000 35 H 2.818415 7.125877 4.747588 3.513619 0.000000 36 H 7.836490 8.765692 8.550615 5.269015 5.208829 37 H 9.093244 8.317889 9.210068 5.642265 6.802850 38 H 10.992925 9.038512 10.823495 7.017094 8.929204 39 H 9.444472 7.353280 9.433125 5.014696 8.076475 40 H 7.139843 6.469306 7.535028 2.781754 5.624271 41 H 3.366509 5.177427 4.032888 3.162783 4.519470 42 H 3.386875 7.870690 4.620430 6.928484 6.058375 43 H 2.134827 7.948914 3.989407 6.558162 4.566273 44 H 2.807697 5.157415 2.724700 3.622868 2.577274 45 H 4.108365 4.585916 3.808691 2.526603 3.065608 46 H 4.264089 7.361925 6.146317 2.675797 3.060784 47 H 4.441082 8.569707 6.762591 3.924944 2.517528 48 H 3.087270 7.838030 5.632228 3.766514 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338922 0.000000 38 H 4.728217 2.460335 0.000000 39 H 6.286963 4.955023 4.298852 0.000000 40 H 4.741860 4.295194 4.955272 2.475046 0.000000 41 H 8.230030 8.803053 10.088262 7.376094 5.490755 42 H 11.091921 12.211042 13.890088 11.609653 9.535640 43 H 9.704481 11.110629 13.083700 11.552934 9.254532 44 H 5.990855 6.998234 8.950609 8.256215 6.085196 45 H 4.823603 5.433670 7.239528 6.611059 4.565649 46 H 5.825043 6.905023 8.480395 6.379133 4.037499 47 H 5.396788 7.009154 8.906346 7.543248 5.144433 48 H 6.716275 8.127400 9.939373 8.087529 5.699650 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962424 4.521265 0.000000 45 H 4.539022 7.172130 6.078911 1.773602 0.000000 46 H 3.520157 6.447668 6.092943 4.761687 4.400298 47 H 4.914621 6.921836 6.018964 4.921172 4.846917 48 H 3.562738 5.185067 4.589835 4.430098 4.751003 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773421 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986495774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561996096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000075 0.000006 0.000002 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3521 703. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 3663 3662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000040 0.000000288 0.000000075 2 9 0.000000129 0.000000851 0.000000641 3 9 -0.000000402 0.000000983 0.000000098 4 8 -0.000000495 -0.000000013 0.000000030 5 7 0.000000533 0.000000082 0.000000288 6 7 0.000000270 -0.000000494 0.000000679 7 7 0.000000230 -0.000000066 0.000000234 8 7 -0.000000339 0.000000099 -0.000000279 9 7 -0.000000720 -0.000001514 -0.000001568 10 6 -0.000000226 -0.000000672 0.000000363 11 6 0.000000683 0.000000303 0.000001646 12 6 0.000000832 -0.000000578 0.000000258 13 6 -0.000000130 0.000000816 -0.000000202 14 6 0.000000381 0.000000067 0.000000248 15 6 -0.000000090 0.000000921 0.000000187 16 6 0.000000202 -0.000000012 -0.000000097 17 6 -0.000000009 -0.000000192 -0.000000475 18 6 -0.000000037 -0.000000369 0.000000030 19 6 0.000000891 -0.000002356 0.000000007 20 6 0.000000205 -0.000000771 -0.000000227 21 6 0.000000225 -0.000001009 -0.000001264 22 6 0.000000259 -0.000001263 -0.000001299 23 6 -0.000000578 -0.000000960 -0.000000880 24 6 -0.000000643 -0.000000757 -0.000000545 25 6 -0.000000746 -0.000000580 -0.000000302 26 6 -0.000000246 0.000000484 0.000000547 27 6 0.000000241 0.000000434 -0.000000048 28 6 -0.000000240 0.000000841 0.000000453 29 6 0.000000286 0.000001195 0.000000241 30 6 0.000000172 0.000001035 0.000000656 31 6 -0.000000151 0.000001051 0.000000675 32 1 0.000000593 -0.000000520 0.000000433 33 1 0.000000491 0.000000427 0.000000671 34 1 0.000000280 0.000000044 0.000000097 35 1 -0.000000361 0.000000913 0.000000163 36 1 0.000000150 -0.000000406 -0.000000282 37 1 -0.000000082 -0.000000805 -0.000000296 38 1 0.000000152 -0.000001503 -0.000000501 39 1 -0.000000268 -0.000001123 -0.000000825 40 1 -0.000000326 -0.000000448 -0.000000792 41 1 -0.000000198 0.000000499 -0.000000048 42 1 -0.000000075 0.000001302 0.000000613 43 1 0.000000067 0.000001322 0.000000753 44 1 0.000000061 0.000000553 0.000000131 45 1 0.000000438 -0.000000068 0.000000705 46 1 -0.000000509 0.000000608 -0.000000483 47 1 -0.000000628 0.000000471 -0.000000300 48 1 -0.000000234 0.000000887 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002356 RMS 0.000000634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000880 RMS 0.000000189 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= -1.86D-10 DEPred=-2.79D-10 R= 6.65D-01 Trust test= 6.65D-01 RLast= 3.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00199 0.00293 0.00345 0.00433 Eigenvalues --- 0.00592 0.00825 0.00859 0.01094 0.01291 Eigenvalues --- 0.01526 0.01664 0.01812 0.01909 0.02004 Eigenvalues --- 0.02068 0.02104 0.02149 0.02156 0.02163 Eigenvalues --- 0.02178 0.02210 0.02219 0.02238 0.02252 Eigenvalues --- 0.02267 0.02288 0.02319 0.02350 0.02444 Eigenvalues --- 0.02514 0.02715 0.02933 0.03351 0.03832 Eigenvalues --- 0.04477 0.04613 0.04841 0.05481 0.05500 Eigenvalues --- 0.05616 0.05930 0.06057 0.06376 0.07093 Eigenvalues --- 0.07677 0.08149 0.08490 0.09357 0.11337 Eigenvalues --- 0.12529 0.13492 0.14639 0.15080 0.15593 Eigenvalues --- 0.15683 0.15828 0.15945 0.15984 0.15998 Eigenvalues --- 0.16011 0.16045 0.16066 0.16452 0.17103 Eigenvalues --- 0.17755 0.17969 0.19642 0.20233 0.20596 Eigenvalues --- 0.21402 0.22179 0.22489 0.22786 0.23215 Eigenvalues --- 0.23799 0.24140 0.24181 0.24471 0.24658 Eigenvalues --- 0.24906 0.24997 0.25389 0.26276 0.26306 Eigenvalues --- 0.27453 0.28895 0.29558 0.29863 0.30517 Eigenvalues --- 0.31457 0.32614 0.33579 0.33913 0.34358 Eigenvalues --- 0.34487 0.34708 0.34717 0.35088 0.35391 Eigenvalues --- 0.35408 0.35486 0.35525 0.35565 0.35604 Eigenvalues --- 0.35777 0.35928 0.35967 0.36719 0.37053 Eigenvalues --- 0.37740 0.38172 0.39427 0.40437 0.41988 Eigenvalues --- 0.42834 0.43249 0.44063 0.45112 0.45757 Eigenvalues --- 0.46092 0.46435 0.47250 0.47841 0.47947 Eigenvalues --- 0.48172 0.48886 0.49192 0.50292 0.52475 Eigenvalues --- 0.52732 0.52959 0.54049 0.55423 0.59102 Eigenvalues --- 0.63202 0.65434 1.27354 Eigenvalue 1 is 4.23D-06 Eigenvector: D66 D64 D68 D65 D63 1 -0.29052 -0.28323 -0.27989 -0.22264 -0.21535 D67 D35 D34 D38 D33 1 -0.21201 -0.17509 -0.16360 -0.13516 -0.13181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.74504257D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09854 0.07926 0.05667 0.01492 0.75061 Iteration 1 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.921226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988490 7.925208 6.666765 2 9 0 -2.032095 10.800149 2.837377 3 9 0 2.387629 9.510130 -0.021475 4 8 0 1.075926 8.398707 4.442613 5 7 0 1.120322 11.153836 5.092948 6 7 0 2.125772 10.890977 5.957527 7 7 0 2.739731 12.499704 4.489644 8 7 0 -0.505155 7.357799 6.483471 9 7 0 3.779303 4.284756 11.994632 10 6 0 3.068358 11.722588 5.555572 11 6 0 1.508212 12.107772 4.225940 12 6 0 -0.107260 10.392688 5.135204 13 6 0 -0.066050 9.168027 4.179964 14 6 0 -1.360485 8.308933 4.362934 15 6 0 -1.357654 7.090940 3.428109 16 6 0 -1.491105 7.853096 5.792528 17 6 0 -2.205355 7.240738 8.035384 18 6 0 -0.886384 7.012516 7.763412 19 6 0 2.993003 4.749984 11.280901 20 6 0 0.113071 6.438010 8.683202 21 6 0 -0.104033 6.415752 10.065688 22 6 0 0.834623 5.860856 10.920556 23 6 0 2.016600 5.324441 10.398240 24 6 0 2.249140 5.351199 9.019388 25 6 0 1.301614 5.904899 8.172555 26 6 0 0.048617 9.657476 2.738916 27 6 0 1.174553 9.344561 1.979859 28 6 0 1.292219 9.826363 0.686049 29 6 0 0.322360 10.622758 0.099406 30 6 0 -0.806486 10.941923 0.845697 31 6 0 -0.921988 10.458223 2.137356 32 1 0 4.026160 11.775251 6.052873 33 1 0 0.868670 12.478499 3.437707 34 1 0 0.945611 7.984830 5.312583 35 1 0 -2.220447 8.939505 4.125038 36 1 0 -2.753203 7.027961 8.941061 37 1 0 -1.004625 6.851793 10.484431 38 1 0 0.662278 5.848843 11.990681 39 1 0 3.167252 4.937582 8.618022 40 1 0 1.476124 5.923204 7.103263 41 1 0 1.956085 8.733268 2.410509 42 1 0 0.450882 10.982972 -0.914002 43 1 0 -1.597003 11.561094 0.438676 44 1 0 -0.943553 11.046106 4.882718 45 1 0 -0.223661 10.055672 6.165869 46 1 0 -0.469818 6.482162 3.610096 47 1 0 -2.246559 6.478259 3.596319 48 1 0 -1.352067 7.410997 2.383752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883051 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657309 4.243054 4.783713 0.000000 5 N 5.457405 3.892355 5.519525 2.831191 0.000000 6 N 5.954366 5.199177 6.141968 3.099766 1.351859 7 N 7.647116 5.328114 5.423258 4.425905 2.190393 8 N 2.553919 5.241691 7.437409 2.783596 4.357250 9 N 9.351047 12.652194 13.176802 9.014756 10.093943 10 C 7.234656 5.852700 6.038362 4.031953 2.081429 11 C 6.608464 4.021413 5.055853 3.740452 1.346163 12 C 4.090920 3.025066 5.796095 2.419829 1.445021 13 C 4.033539 2.886467 4.877465 1.401766 2.486857 14 C 2.846978 2.997422 5.891883 2.439366 3.844580 15 C 3.720823 3.816027 5.637310 2.943091 5.041743 16 C 1.735411 4.208410 7.182825 2.951205 4.266597 17 C 1.718988 6.302278 9.547703 5.001570 5.918648 18 C 2.540569 6.318595 8.806913 4.098767 5.320600 19 C 8.194545 11.539030 12.278810 7.984394 9.099837 20 C 3.987162 7.602872 9.506995 4.770117 6.011946 21 C 4.706509 8.671150 10.841329 6.078107 6.976864 22 C 6.080500 9.897094 11.638603 6.961513 7.877708 23 C 6.763048 10.175557 11.235129 6.767973 7.932924 24 C 6.292307 9.286403 9.952542 5.622330 7.096602 25 C 4.975344 7.971274 9.017719 4.492491 6.088365 26 C 5.258590 2.375869 3.621112 2.354241 2.988162 27 C 6.427486 3.624454 2.346126 2.639986 3.601075 28 C 7.596567 4.077687 1.341833 4.024520 4.605702 29 C 7.833818 3.615441 2.349019 4.937380 5.084707 30 C 6.909887 2.342862 3.606160 4.790535 4.668686 31 C 5.585887 1.356200 4.063619 3.680690 3.659293 32 H 8.025273 6.927676 6.686798 4.764228 3.122741 33 H 6.785054 3.404657 4.804621 4.206839 2.134920 34 H 4.161072 4.787421 5.732201 0.972174 3.181409 35 H 2.842370 2.270582 6.225235 3.355502 4.123208 36 H 2.456183 7.211404 10.626211 6.064421 6.843611 37 H 4.434243 8.667332 11.355536 6.574587 7.217414 38 H 6.781112 10.749793 12.675715 7.977859 8.713867 39 H 7.115229 9.737493 9.805964 5.812664 7.433565 40 H 4.912365 7.368173 8.028623 3.656136 5.614933 41 H 6.574002 4.512183 2.589265 2.239656 3.708521 42 H 8.868328 4.502382 2.591689 5.980170 6.046552 43 H 7.344725 2.553842 4.505051 5.759927 5.404808 44 H 4.135770 2.329987 6.124304 3.358677 2.077349 45 H 3.526195 3.860510 6.737928 2.721042 2.040444 46 H 4.215366 4.656481 5.524663 2.599145 5.152857 47 H 3.474444 4.393258 6.614861 3.929789 5.952882 48 H 4.613729 3.486340 4.916992 3.333112 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436410 6.398736 0.000000 9 N 9.100712 11.175461 7.627127 0.000000 10 C 1.319702 1.359451 5.716850 9.863481 0.000000 11 C 2.204624 1.319011 5.631371 11.256554 2.085748 12 C 2.431242 3.600225 3.344652 9.973162 3.468413 13 C 3.306414 4.366736 2.962412 9.985095 4.271135 14 C 4.622084 5.864332 2.476474 10.042621 5.717523 15 C 5.742168 6.868053 3.183270 10.375371 6.750396 16 C 4.726282 6.417823 1.301852 8.886864 5.984799 17 C 6.033274 8.042566 2.304955 7.760773 7.351768 18 C 5.232281 7.346802 1.379422 6.863857 6.534471 19 C 8.173261 10.307448 6.484839 1.159360 9.022320 20 C 5.595461 7.824922 2.463135 5.389186 6.814877 21 C 6.471217 8.728902 3.725672 4.831384 7.652955 22 C 7.183372 9.437180 4.870684 3.508400 8.254243 23 C 7.121669 9.323026 5.081260 2.595483 8.092830 24 C 6.330825 8.477050 4.247759 3.511521 7.298200 25 C 5.517840 7.689178 2.868508 4.834468 6.619326 26 C 4.024370 4.287820 4.429094 11.333685 4.617042 27 C 4.372421 4.324781 5.201073 11.518768 4.693318 28 C 5.442123 4.869228 6.552440 12.836629 5.519294 29 C 6.135293 5.351711 7.218104 13.914637 6.206439 30 C 5.893347 5.317959 6.687394 13.771204 6.148721 31 C 4.906100 4.807192 5.354913 12.545107 5.404228 32 H 2.098215 2.150213 6.342879 9.564149 1.080493 33 H 3.232650 2.146600 6.114380 12.199597 3.145693 34 H 3.202253 4.927492 1.966944 8.146787 4.305337 35 H 5.104496 6.116479 3.317564 10.935914 6.145196 36 H 6.901359 8.940213 3.346978 7.715122 8.209240 37 H 6.826950 9.047462 4.063643 5.635278 8.037878 38 H 7.997742 10.237935 5.828311 3.487439 9.038845 39 H 6.603471 8.626237 4.888796 3.493176 7.444775 40 H 5.139409 7.188745 2.523424 5.649304 6.209944 41 H 4.155219 4.372979 4.953649 10.722350 4.479354 42 H 7.073305 6.061246 8.293280 14.919025 7.018092 43 H 6.690726 6.008210 7.443075 14.676167 6.926348 44 H 3.255769 3.979200 4.044529 10.890388 4.123808 45 H 2.502194 4.191028 2.731049 9.126975 3.740115 46 H 5.628958 6.876454 3.004043 9.653190 6.615559 47 H 6.645650 7.868858 3.484498 10.566652 7.719456 48 H 6.080912 6.860943 4.186620 11.334609 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525475 0.000000 13 C 3.335043 1.553698 0.000000 14 C 4.762286 2.551276 1.564315 0.000000 15 C 5.832523 3.921632 2.558870 1.535387 0.000000 16 C 5.436209 2.965912 2.521942 1.506184 2.487804 17 C 7.210442 4.769470 4.811999 3.916853 4.687005 18 C 6.649018 4.352020 4.261488 3.669976 4.361548 19 C 10.301171 8.900637 8.905067 8.915001 9.277642 20 C 7.345734 5.317548 5.269178 4.933198 5.495940 21 C 8.312706 6.334486 6.497554 6.138747 6.788586 22 C 9.181262 7.409113 7.562022 7.335802 7.902907 23 C 9.185277 7.609038 7.601154 7.532384 7.942848 24 C 8.317295 6.786466 6.583943 6.592431 6.877358 25 C 7.354868 5.599168 5.334726 5.232530 5.566702 26 C 3.216459 2.511380 1.526214 2.538025 3.006608 27 C 3.576526 3.563399 2.531940 3.630150 3.686232 28 C 4.216908 4.698324 3.806014 4.781100 4.692895 29 C 4.543104 5.059325 4.349490 5.134533 5.135801 30 C 4.259468 4.380689 3.848673 4.428375 4.669337 31 C 3.604035 3.107276 2.563100 3.124888 3.632415 32 H 3.128629 4.454072 5.201114 6.624741 7.603789 33 H 1.080631 2.860863 3.519072 4.817723 5.829442 34 H 4.300693 2.633967 1.925160 2.514947 3.107300 35 H 4.893975 2.756400 2.167179 1.092589 2.155763 36 H 8.136124 5.727736 5.871006 4.953766 5.687192 37 H 8.550344 6.477456 6.781752 6.302588 7.069193 38 H 10.009046 8.260526 8.517907 8.265962 8.884850 39 H 8.570556 7.253319 6.931614 7.069101 7.214356 40 H 6.821210 5.133873 4.631723 4.609496 4.785464 41 H 3.857934 3.799346 2.721951 3.871907 3.835833 42 H 5.366761 6.103511 5.432286 6.186889 6.105133 43 H 4.927938 5.063781 4.697640 5.102185 5.382962 44 H 2.751298 1.090913 2.188848 2.817113 4.234466 45 H 3.312676 1.090596 2.180957 2.755729 4.191766 46 H 5.994944 4.213029 2.775184 2.167290 1.091779 47 H 6.796039 4.718848 3.511426 2.173521 1.092623 48 H 5.799530 4.243880 2.822653 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736845 6.615146 5.704509 0.000000 20 C 3.596088 2.537546 1.474782 4.229832 0.000000 21 C 4.716972 3.036163 2.503732 3.720640 1.399606 22 C 5.972830 4.412454 3.775678 2.454076 2.420639 23 C 6.317489 5.203862 4.268399 1.436125 2.793710 24 C 5.537287 4.937726 3.764168 2.455450 2.420118 25 C 4.154429 3.755278 2.486272 3.722424 1.399143 26 C 3.866663 6.242883 5.754616 10.281945 6.760448 27 C 4.885350 7.247015 6.567753 10.532155 7.383061 28 C 6.141401 8.539977 7.921687 11.870686 8.765032 29 C 6.585691 8.989280 8.557564 12.909208 9.551831 30 C 5.872026 8.206534 7.956218 12.714940 9.086105 31 C 4.524474 6.840027 6.597474 11.468023 7.751230 32 H 6.774312 7.957634 7.052849 8.817827 7.121589 33 H 5.701585 7.617244 7.188109 11.214207 8.035774 34 H 2.487024 4.230355 3.210633 7.090618 3.800901 35 H 2.119611 4.263432 4.327907 9.794822 5.699092 36 H 3.490988 1.079658 2.207286 6.609306 2.937697 37 H 4.822159 2.755151 2.728325 4.586175 2.159835 38 H 6.860844 5.079868 4.649977 2.672744 3.404139 39 H 6.179315 5.874427 4.633322 2.675160 3.403462 40 H 3.774514 4.019705 2.683997 4.596741 2.149220 41 H 4.908755 7.154331 6.300332 9.778834 6.929039 42 H 7.651470 10.057407 9.635887 13.929400 10.624365 43 H 6.513386 8.760453 8.651376 13.601956 9.856092 44 H 3.364949 5.100224 4.956967 9.801754 6.065862 45 H 2.568490 3.917404 3.500307 8.041194 4.420162 46 H 2.772273 4.813595 4.207711 8.592603 5.106674 47 H 2.698930 4.504262 4.415900 9.460061 5.607661 48 H 3.440136 5.718219 5.414461 10.252799 6.540368 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412627 2.787746 2.408694 1.386187 0.000000 26 C 8.013343 9.053804 9.017394 7.926579 6.721330 27 C 8.694443 9.601449 9.366939 8.164352 7.084977 28 C 10.077669 10.985435 10.729338 9.507225 8.451375 29 C 10.826241 11.833656 11.705067 10.538875 9.401748 30 C 10.295042 11.402336 11.435776 10.363506 9.137754 31 C 8.936949 10.068072 10.160375 9.137839 7.880406 32 H 7.866728 8.298212 8.033274 7.295646 6.810083 33 H 9.035109 9.989364 10.047254 9.157470 8.112857 34 H 5.114271 5.997745 5.838544 4.730286 3.554194 35 H 6.792633 8.061675 8.388941 7.537096 6.164102 36 H 2.942395 4.260638 5.270330 5.276467 4.277080 37 H 1.084686 2.134244 3.386449 3.871062 3.400017 38 H 2.148073 1.083981 2.155239 3.405050 3.871689 39 H 3.870663 3.405181 2.154724 1.084022 2.148197 40 H 3.393444 3.871322 3.392271 2.143893 1.083593 41 H 8.259342 9.051482 8.684907 7.429774 6.452068 42 H 11.904664 12.901167 12.745088 11.559534 10.443950 43 H 11.017389 12.176836 12.294180 11.268727 10.010365 44 H 7.000583 8.155012 8.480622 7.728991 6.503523 45 H 5.335908 6.428336 6.731737 6.032361 4.856148 46 H 6.466288 7.451873 7.321304 6.158916 4.928209 47 H 6.815208 7.969901 8.109991 7.133810 5.818953 48 H 7.846033 8.947713 8.940562 7.825798 6.543745 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823777 2.428194 1.385287 0.000000 30 C 2.442392 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721811 2.393474 1.384084 32 H 5.593579 5.534380 6.330514 7.105642 7.152872 33 H 3.019762 3.469935 3.845106 3.858300 3.447568 34 H 3.197828 3.606706 4.991613 5.875740 5.636249 35 H 2.754172 4.036321 4.995196 5.050239 4.094269 36 H 7.295968 8.321793 9.609460 10.027787 9.200202 37 H 8.305069 9.126360 10.494372 11.127884 10.472517 38 H 10.023843 10.615980 12.000508 12.818277 12.341288 39 H 8.158871 8.213253 9.504322 10.629274 10.594892 40 H 5.918623 6.168136 7.513263 8.512990 8.339963 41 H 2.144866 1.081634 2.146937 3.403003 3.867634 42 H 3.906734 3.403311 2.146102 1.083175 2.163147 43 H 3.409241 3.869081 3.379066 2.163223 1.083493 44 H 2.740178 3.975955 4.909020 4.966068 4.040690 45 H 3.460737 4.470275 5.690247 6.117328 5.424883 46 H 3.333219 3.681706 4.778965 5.486076 5.257824 47 H 4.013776 4.746856 5.674718 6.000385 5.437281 48 H 2.671091 3.207119 3.963387 4.282214 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445929 0.000000 33 H 2.996478 4.159735 0.000000 34 H 4.437078 4.940152 4.869717 0.000000 35 H 2.818399 7.125876 4.747583 3.513630 0.000000 36 H 7.836481 8.765738 8.550628 5.269030 5.208830 37 H 9.093229 8.317929 9.210069 5.642270 6.802841 38 H 10.992920 9.038561 10.823507 7.017101 8.929202 39 H 9.444490 7.353328 9.433163 5.014712 8.076485 40 H 7.139858 6.469348 7.535064 2.781777 5.624281 41 H 3.366510 5.177421 4.032910 3.162791 4.519465 42 H 3.386876 7.870684 4.620446 6.928490 6.058356 43 H 2.134826 7.948901 3.989405 6.558164 4.566254 44 H 2.807682 5.157418 2.724694 3.622863 2.577267 45 H 4.108360 4.585924 3.808693 2.526595 3.065612 46 H 4.264092 7.361913 6.146326 2.675801 3.060784 47 H 4.441078 8.569702 6.762595 3.924955 2.517530 48 H 3.087275 7.838016 5.632235 3.766518 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338921 0.000000 38 H 4.728215 2.460338 0.000000 39 H 6.286957 4.955022 4.298851 0.000000 40 H 4.741855 4.295193 4.955273 2.475048 0.000000 41 H 8.230041 8.803066 10.088287 7.376135 5.490789 42 H 11.091913 12.211037 13.890098 11.609690 9.535666 43 H 9.704465 11.110608 13.083691 11.552954 9.254547 44 H 5.990866 6.998227 8.950608 8.256227 6.085210 45 H 4.823620 5.433666 7.239526 6.611066 4.565662 46 H 5.825026 6.905007 8.480385 6.379133 4.037492 47 H 5.396770 7.009138 8.906335 7.543245 5.144425 48 H 6.716263 8.127387 9.939366 8.087531 5.699647 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962416 4.521251 0.000000 45 H 4.539028 7.172132 6.078906 1.773607 0.000000 46 H 3.520155 6.447669 6.092947 4.761678 4.400289 47 H 4.914614 6.921823 6.018957 4.921166 4.846916 48 H 3.562722 5.185057 4.589839 4.430094 4.751002 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329306 0.0729430 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5978783764 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5554284359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000015 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2212 1159. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 -0.000000059 -0.000000210 -0.000000018 2 9 -0.000000627 0.000001279 0.000000863 3 9 -0.000000910 0.000001282 0.000000765 4 8 -0.000000533 0.000000945 -0.000000757 5 7 0.000000375 -0.000000638 0.000000975 6 7 -0.000000100 -0.000001171 0.000000074 7 7 -0.000000180 -0.000000583 0.000000142 8 7 -0.000000141 -0.000000551 0.000000424 9 7 0.000000570 -0.000002324 -0.000000720 10 6 0.000000054 0.000000581 0.000000688 11 6 0.000001114 0.000000814 0.000000318 12 6 0.000000611 0.000001461 0.000000446 13 6 0.000000744 -0.000000444 0.000000918 14 6 -0.000000353 0.000000927 -0.000000390 15 6 -0.000000118 -0.000000150 -0.000000408 16 6 0.000000141 -0.000000024 -0.000000442 17 6 0.000000426 -0.000000146 0.000000620 18 6 0.000000349 -0.000000081 -0.000000990 19 6 -0.000001868 -0.000000699 -0.000001869 20 6 -0.000000359 -0.000000556 -0.000000763 21 6 0.000000206 -0.000001381 -0.000000527 22 6 0.000000049 -0.000000961 -0.000000507 23 6 0.000000723 -0.000001796 -0.000000788 24 6 -0.000000530 -0.000001055 -0.000000622 25 6 -0.000000344 -0.000000121 -0.000000086 26 6 0.000000591 0.000000341 0.000000486 27 6 -0.000000590 0.000000777 0.000000280 28 6 0.000000504 0.000000832 -0.000001104 29 6 -0.000000088 0.000001184 0.000001198 30 6 0.000000282 0.000001171 -0.000000402 31 6 0.000000583 0.000000614 0.000000228 32 1 0.000000580 -0.000000802 0.000000721 33 1 0.000000552 -0.000000004 0.000001243 34 1 -0.000000277 -0.000000047 -0.000000095 35 1 0.000000039 0.000000364 0.000000483 36 1 -0.000000221 -0.000000219 -0.000000166 37 1 0.000000155 -0.000000909 -0.000000183 38 1 0.000000033 -0.000001449 -0.000000806 39 1 -0.000000426 -0.000001006 -0.000000876 40 1 -0.000000378 -0.000000595 -0.000000627 41 1 -0.000000047 0.000000190 0.000000139 42 1 0.000000035 0.000001233 0.000000673 43 1 0.000000161 0.000001307 0.000000828 44 1 0.000000454 0.000000003 0.000001058 45 1 0.000000326 0.000000184 0.000000214 46 1 -0.000000592 0.000000614 -0.000000379 47 1 -0.000000551 0.000000676 -0.000000220 48 1 -0.000000366 0.000001140 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002324 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000303 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -2.73D-12 DEPred=-3.92D-11 R= 6.96D-02 Trust test= 6.96D-02 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00002 0.00190 0.00287 0.00391 0.00453 Eigenvalues --- 0.00729 0.00787 0.01007 0.01267 0.01424 Eigenvalues --- 0.01616 0.01730 0.01821 0.01951 0.02051 Eigenvalues --- 0.02074 0.02094 0.02150 0.02156 0.02173 Eigenvalues --- 0.02190 0.02212 0.02224 0.02239 0.02245 Eigenvalues --- 0.02268 0.02294 0.02363 0.02388 0.02517 Eigenvalues --- 0.02591 0.02706 0.02799 0.03171 0.04246 Eigenvalues --- 0.04642 0.04844 0.05160 0.05233 0.05532 Eigenvalues --- 0.05628 0.06055 0.06253 0.06580 0.07365 Eigenvalues --- 0.07784 0.08080 0.08724 0.09425 0.11886 Eigenvalues --- 0.13253 0.14118 0.14914 0.15332 0.15653 Eigenvalues --- 0.15656 0.15805 0.15953 0.15995 0.16010 Eigenvalues --- 0.16021 0.16040 0.16076 0.16631 0.16974 Eigenvalues --- 0.18341 0.18923 0.19969 0.19978 0.21113 Eigenvalues --- 0.21497 0.22130 0.22385 0.22682 0.23008 Eigenvalues --- 0.23618 0.23943 0.24248 0.24565 0.24920 Eigenvalues --- 0.25022 0.25289 0.25739 0.26042 0.26391 Eigenvalues --- 0.27716 0.28505 0.29283 0.30346 0.30579 Eigenvalues --- 0.32366 0.33069 0.33983 0.34221 0.34487 Eigenvalues --- 0.34660 0.34773 0.34871 0.35055 0.35386 Eigenvalues --- 0.35414 0.35445 0.35512 0.35580 0.35626 Eigenvalues --- 0.35901 0.36001 0.36077 0.36795 0.37663 Eigenvalues --- 0.38006 0.38560 0.39440 0.41625 0.42887 Eigenvalues --- 0.42998 0.43234 0.44541 0.45186 0.45764 Eigenvalues --- 0.46109 0.46666 0.47316 0.47803 0.48081 Eigenvalues --- 0.48260 0.49155 0.50084 0.50449 0.52006 Eigenvalues --- 0.52569 0.52666 0.53934 0.55397 0.59335 Eigenvalues --- 0.63067 0.66187 1.27614 Eigenvalue 1 is 2.21D-05 Eigenvector: D65 D67 D63 D13 D17 1 -0.28653 -0.26524 -0.26360 0.25386 -0.23314 D10 D16 D15 D66 D8 1 -0.21524 0.19635 0.19172 -0.18005 0.17924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-4.30549656D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26978 0.47453 0.04207 0.18936 0.02425 Iteration 1 RMS(Cart)= 0.00012007 RMS(Int)= 0.00000000 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 3.27945 0.00000 0.00000 -0.00002 -0.00002 3.27943 R2 3.24842 0.00000 0.00000 0.00001 0.00002 3.24843 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53570 0.00000 0.00000 -0.00002 -0.00002 2.53568 R5 2.64895 0.00000 0.00000 -0.00002 -0.00002 2.64894 R6 1.83714 0.00000 0.00000 0.00002 0.00002 1.83716 R7 2.55464 0.00000 0.00000 -0.00003 -0.00003 2.55461 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00001 0.00001 2.49388 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49257 0.00000 0.00000 0.00001 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00003 0.00003 2.93609 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06316 R27 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58123 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00002 0.00002 2.78696 R32 2.71388 0.00000 0.00000 0.00001 0.00000 2.71389 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 -0.00001 -0.00002 2.64292 R40 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63330 R44 2.63557 0.00000 0.00000 -0.00001 -0.00001 2.63556 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56226 A2 1.86723 0.00000 0.00000 0.00002 0.00001 1.86725 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00002 0.00002 2.26127 A6 1.78636 0.00000 0.00000 0.00003 0.00003 1.78639 A7 1.78503 0.00000 0.00000 0.00001 0.00001 1.78504 A8 1.95885 0.00000 0.00000 0.00003 0.00003 1.95888 A9 2.01128 0.00000 0.00000 -0.00002 -0.00002 2.01126 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00002 0.00002 2.14995 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14405 0.00000 0.00000 -0.00003 -0.00003 2.14402 A14 2.20988 0.00000 0.00000 0.00003 0.00003 2.20991 A15 1.95484 0.00000 0.00000 -0.00001 -0.00001 1.95483 A16 1.90602 0.00000 0.00000 0.00003 0.00003 1.90605 A17 1.85572 0.00000 0.00000 -0.00005 -0.00005 1.85566 A18 1.92853 0.00000 0.00000 0.00006 0.00006 1.92859 A19 1.91802 0.00000 0.00000 -0.00004 -0.00004 1.91798 A20 1.89864 0.00000 0.00000 0.00001 0.00001 1.89864 A21 1.91665 0.00000 0.00000 -0.00002 -0.00002 1.91664 A22 1.92922 0.00000 0.00000 0.00001 0.00001 1.92924 A23 1.86681 0.00000 0.00000 0.00001 0.00001 1.86682 A24 1.91667 0.00000 0.00000 0.00001 0.00001 1.91668 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00002 0.00002 1.92730 A29 1.88481 0.00000 0.00000 -0.00001 -0.00001 1.88480 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90361 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00001 0.00001 1.92022 A34 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92793 A35 1.92804 0.00000 0.00000 -0.00002 -0.00002 1.92802 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00001 0.00001 1.89505 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 -0.00002 -0.00002 1.98438 A40 2.14171 0.00000 0.00000 -0.00001 -0.00001 2.14170 A41 2.15701 0.00000 0.00000 0.00003 0.00003 2.15704 A42 1.92615 0.00000 0.00000 -0.00001 -0.00001 1.92614 A43 2.11201 0.00000 0.00000 -0.00001 -0.00002 2.11199 A44 2.24476 0.00000 0.00000 0.00002 0.00002 2.24478 A45 1.99303 0.00000 0.00000 -0.00002 -0.00002 1.99302 A46 2.08164 0.00000 0.00000 0.00001 0.00001 2.08165 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00002 0.00003 2.11431 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 -0.00001 -0.00001 2.07854 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00001 0.00001 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A56 2.09278 0.00000 0.00000 -0.00001 -0.00001 2.09277 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00001 0.00001 2.09504 A59 2.09575 0.00000 0.00000 -0.00001 -0.00001 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00001 0.00001 2.10587 A64 2.08349 0.00000 0.00000 -0.00001 -0.00001 2.08348 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14015 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00001 0.00001 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 -0.00001 -0.00001 2.10240 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A74 2.13634 0.00000 0.00000 -0.00001 -0.00001 2.13632 A75 2.06359 0.00000 0.00000 0.00001 0.00001 2.06360 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12020 A78 2.08111 0.00000 0.00000 -0.00001 -0.00001 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11988 A80 2.08219 0.00000 0.00000 0.00001 0.00001 2.08220 A81 2.08492 0.00000 0.00000 -0.00001 -0.00001 2.08490 A82 2.05093 0.00000 0.00000 0.00001 0.00001 2.05094 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14010 0.00000 0.00000 -0.00011 -0.00011 3.14000 A85 3.14382 0.00000 0.00000 0.00007 0.00007 3.14389 D1 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D2 3.12912 0.00000 0.00001 -0.00004 -0.00003 3.12908 D3 0.00840 0.00000 0.00000 -0.00001 -0.00001 0.00839 D4 -3.11024 0.00000 0.00000 0.00002 0.00002 -3.11022 D5 1.21051 0.00000 0.00001 0.00001 0.00003 1.21053 D6 -0.90690 0.00000 0.00001 0.00000 0.00002 -0.90689 D7 -3.00543 0.00000 0.00001 0.00000 0.00002 -3.00541 D8 0.00667 0.00000 0.00000 -0.00011 -0.00011 0.00656 D9 3.08189 0.00000 0.00001 0.00004 0.00005 3.08194 D10 -0.00844 0.00000 0.00000 0.00014 0.00014 -0.00831 D11 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D12 -3.07601 0.00000 -0.00001 -0.00003 -0.00004 -3.07605 D13 0.06942 0.00000 0.00000 -0.00016 -0.00017 0.06925 D14 -1.60701 0.00000 -0.00001 -0.00003 -0.00003 -1.60705 D15 2.53410 0.00000 -0.00001 -0.00011 -0.00012 2.53398 D16 0.48831 0.00000 -0.00001 -0.00011 -0.00012 0.48818 D17 1.45345 0.00000 0.00000 0.00016 0.00016 1.45361 D18 -0.68862 0.00000 -0.00001 0.00008 0.00007 -0.68855 D19 -2.73442 0.00000 -0.00001 0.00008 0.00007 -2.73435 D20 -0.00301 0.00000 0.00000 0.00006 0.00005 -0.00295 D21 3.13176 0.00000 0.00000 0.00007 0.00007 3.13183 D22 -0.00182 0.00000 0.00000 0.00002 0.00002 -0.00180 D23 -3.13646 0.00000 0.00000 0.00001 0.00000 -3.13646 D24 0.00606 0.00000 0.00000 -0.00009 -0.00009 0.00597 D25 -3.13954 0.00000 0.00000 0.00004 0.00004 -3.13950 D26 -0.00732 0.00000 0.00000 -0.00003 -0.00003 -0.00735 D27 -3.13696 0.00000 -0.00001 0.00003 0.00003 -3.13694 D28 0.01421 0.00000 0.00000 0.00002 0.00002 0.01423 D29 -3.13896 0.00000 -0.00001 -0.00001 -0.00002 -3.13897 D30 0.92560 0.00000 0.00000 -0.00011 -0.00011 0.92549 D31 3.05053 0.00000 0.00000 -0.00010 -0.00010 3.05043 D32 -1.11677 0.00000 0.00000 -0.00011 -0.00011 -1.11688 D33 3.05485 0.00000 0.00000 -0.00004 -0.00004 3.05481 D34 -1.10341 0.00000 0.00001 -0.00003 -0.00002 -1.10343 D35 1.01248 0.00000 0.00001 -0.00004 -0.00003 1.01245 D36 -1.13295 0.00000 0.00000 -0.00002 -0.00001 -1.13296 D37 0.99198 0.00000 0.00001 -0.00001 0.00000 0.99198 D38 3.10786 0.00000 0.00001 -0.00002 -0.00001 3.10785 D39 -1.02884 0.00000 -0.00001 -0.00002 -0.00003 -1.02886 D40 1.10300 0.00000 -0.00001 0.00000 -0.00001 1.10299 D41 -3.11761 0.00000 -0.00001 0.00000 -0.00001 -3.11762 D42 3.13695 0.00000 -0.00001 -0.00001 -0.00002 3.13693 D43 -1.01440 0.00000 -0.00001 0.00000 0.00000 -1.01440 D44 1.04817 0.00000 -0.00001 0.00001 0.00000 1.04817 D45 1.03324 0.00000 -0.00001 -0.00001 -0.00002 1.03323 D46 -3.11810 0.00000 -0.00001 0.00001 0.00000 -3.11810 D47 -1.05553 0.00000 -0.00001 0.00001 0.00000 -1.05553 D48 -0.03567 0.00000 0.00000 -0.00002 -0.00002 -0.03570 D49 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14104 D50 2.03797 0.00000 -0.00001 -0.00004 -0.00004 2.03793 D51 -1.06741 0.00000 0.00000 0.00000 -0.00001 -1.06742 D52 -2.13562 0.00000 0.00000 -0.00003 -0.00004 -2.13565 D53 1.04219 0.00000 0.00000 0.00000 0.00000 1.04218 D54 1.00219 0.00000 0.00000 -0.00002 -0.00002 1.00217 D55 3.10025 0.00000 0.00000 -0.00001 -0.00002 3.10023 D56 -1.08982 0.00000 0.00000 -0.00003 -0.00003 -1.08985 D57 -1.13642 0.00000 0.00000 -0.00005 -0.00005 -1.13647 D58 0.96163 0.00000 0.00000 -0.00004 -0.00004 0.96159 D59 3.05475 0.00000 0.00000 -0.00006 -0.00006 3.05469 D60 3.07976 0.00000 0.00000 -0.00004 -0.00004 3.07972 D61 -1.10537 0.00000 0.00000 -0.00003 -0.00003 -1.10541 D62 0.98775 0.00000 0.00000 -0.00005 -0.00005 0.98770 D63 2.36327 0.00000 0.00000 0.00017 0.00017 2.36344 D64 -0.79133 0.00000 0.00000 0.00011 0.00011 -0.79122 D65 -1.77248 0.00000 0.00000 0.00019 0.00019 -1.77230 D66 1.35610 0.00000 0.00000 0.00012 0.00013 1.35623 D67 0.30341 0.00000 0.00000 0.00017 0.00017 0.30358 D68 -2.85119 0.00000 0.00000 0.00011 0.00011 -2.85108 D69 -0.01440 0.00000 0.00000 -0.00001 -0.00001 -0.01441 D70 3.13976 0.00000 0.00001 0.00003 0.00004 3.13979 D71 3.10202 0.00000 0.00000 -0.00003 -0.00003 3.10198 D72 -0.02701 0.00000 0.00000 0.00000 0.00001 -0.02701 D73 2.82943 0.00000 0.00001 -0.00003 -0.00002 2.82941 D74 -0.31145 0.00000 0.00001 -0.00005 -0.00004 -0.31149 D75 -0.32531 0.00000 0.00001 -0.00007 -0.00006 -0.32537 D76 2.81700 0.00000 0.00000 -0.00009 -0.00009 2.81691 D77 3.12944 0.00000 0.00000 -0.00001 -0.00002 3.12942 D78 -0.03278 0.00000 0.00000 -0.00003 -0.00004 -0.03282 D79 -0.01286 0.00000 0.00000 0.00001 0.00001 -0.01285 D80 3.10810 0.00000 0.00000 -0.00001 -0.00001 3.10809 D81 -3.13303 0.00000 0.00001 0.00005 0.00006 -3.13298 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00339 D83 0.00926 0.00000 0.00000 0.00002 0.00003 0.00929 D84 -3.13751 0.00000 0.00000 -0.00002 -0.00002 -3.13753 D85 0.00729 0.00000 0.00000 -0.00003 -0.00004 0.00725 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 -0.00001 -0.00002 -3.11395 D88 0.01748 0.00000 0.00000 0.00001 0.00001 0.01749 D89 3.14010 0.00000 0.00001 0.00004 0.00005 3.14015 D90 0.00201 0.00000 0.00000 0.00002 0.00003 0.00204 D91 0.00865 0.00000 0.00000 0.00001 0.00001 0.00866 D92 -3.12944 0.00000 0.00000 -0.00001 -0.00001 -3.12945 D93 3.13954 0.00000 0.00000 -0.00001 -0.00001 3.13953 D94 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D95 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 -0.00003 -0.00004 -0.00019 D98 -3.13653 0.00000 0.00000 0.00001 0.00001 -3.13652 D99 3.13919 0.00000 0.00000 -0.00002 -0.00003 3.13916 D100 0.00281 0.00000 0.00000 0.00002 0.00002 0.00283 D101 -3.10663 0.00000 0.00000 0.00001 0.00002 -3.10661 D102 0.02493 0.00000 0.00000 0.00003 0.00003 0.02496 D103 0.00069 0.00000 0.00000 -0.00002 -0.00001 0.00068 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02620 0.00000 0.00000 -0.00003 -0.00003 -0.02622 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00183 0.00000 0.00000 0.00003 0.00003 -0.00180 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00092 D111 0.00922 0.00000 0.00000 -0.00001 -0.00002 0.00920 D112 -3.13053 0.00000 0.00000 -0.00003 -0.00003 -3.13056 D113 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14118 D114 -0.00109 0.00000 0.00000 0.00002 0.00002 -0.00107 D115 -0.00146 0.00000 0.00000 0.00003 0.00003 -0.00143 D116 3.13865 0.00000 0.00000 0.00003 0.00003 3.13869 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 -0.00002 -0.00002 -3.13977 D120 0.00124 0.00000 0.00000 0.00000 -0.00001 0.00123 D121 3.13231 0.00000 0.00000 0.00001 0.00000 3.13232 D122 0.00133 0.00000 0.00000 -0.00002 -0.00002 0.00131 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13968 0.00000 0.00000 -0.00003 -0.00003 -3.13971 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000572 0.000006 NO RMS Displacement 0.000120 0.000004 NO Predicted change in Energy=-1.020762D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988543 7.924980 6.666641 2 9 0 -2.032150 10.800106 2.837391 3 9 0 2.387557 9.510207 -0.021541 4 8 0 1.075925 8.398726 4.442540 5 7 0 1.120418 11.153753 5.092951 6 7 0 2.125780 10.890845 5.957595 7 7 0 2.739935 12.499579 4.489826 8 7 0 -0.505152 7.357876 6.483490 9 7 0 3.779236 4.284809 11.994763 10 6 0 3.068461 11.722399 5.555734 11 6 0 1.508386 12.107773 4.226061 12 6 0 -0.107228 10.392707 5.135155 13 6 0 -0.066056 9.168030 4.179909 14 6 0 -1.360494 8.308940 4.362905 15 6 0 -1.357702 7.090959 3.428061 16 6 0 -1.491110 7.853086 5.792494 17 6 0 -2.205412 7.240578 8.035307 18 6 0 -0.886391 7.012523 7.763406 19 6 0 2.993045 4.750079 11.280940 20 6 0 0.113086 6.438081 8.683233 21 6 0 -0.104035 6.415769 10.065721 22 6 0 0.834645 5.860910 10.920585 23 6 0 2.016648 5.324546 10.398275 24 6 0 2.249198 5.351346 9.019433 25 6 0 1.301665 5.905050 8.172603 26 6 0 0.048570 9.657473 2.738865 27 6 0 1.174500 9.344593 1.979795 28 6 0 1.292151 9.826404 0.685986 29 6 0 0.322258 10.622767 0.099362 30 6 0 -0.806585 10.941914 0.845670 31 6 0 -0.922049 10.458215 2.137335 32 1 0 4.026245 11.774948 6.053080 33 1 0 0.868894 12.478544 3.437808 34 1 0 0.945635 7.984832 5.312515 35 1 0 -2.220451 8.939523 4.125026 36 1 0 -2.753315 7.027704 8.940927 37 1 0 -1.004653 6.851755 10.484465 38 1 0 0.662292 5.848857 11.990707 39 1 0 3.167326 4.937769 8.618067 40 1 0 1.476181 5.923374 7.103312 41 1 0 1.956047 8.733304 2.410425 42 1 0 0.450749 10.982968 -0.914056 43 1 0 -1.597123 11.561060 0.438651 44 1 0 -0.943489 11.046185 4.882720 45 1 0 -0.223610 10.055656 6.165806 46 1 0 -0.469862 6.482177 3.609985 47 1 0 -2.246604 6.478277 3.596310 48 1 0 -1.352179 7.411052 2.383717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883050 0.000000 3 F 8.726235 5.419515 0.000000 4 O 4.657355 4.243024 4.783700 0.000000 5 N 5.457566 3.892467 5.519503 2.831111 0.000000 6 N 5.954444 5.199258 6.142048 3.099717 1.351844 7 N 7.647283 5.328372 5.423371 4.425852 2.190398 8 N 2.553896 5.241632 7.437454 2.783639 4.357149 9 N 9.351074 12.652224 13.176992 9.014892 10.093895 10 C 7.234763 5.852883 6.038495 4.031898 2.081441 11 C 6.608673 4.021666 5.055929 3.740443 1.346169 12 C 4.091100 3.025065 5.796057 2.419820 1.445021 13 C 4.033601 2.886443 4.877447 1.401757 2.486858 14 C 2.846958 2.997369 5.891883 2.439372 3.844586 15 C 3.720703 3.815959 5.637329 2.943121 5.041748 16 C 1.735398 4.208358 7.182835 2.951231 4.266595 17 C 1.718996 6.302268 9.547742 5.001645 5.918745 18 C 2.540574 6.318558 8.806961 4.098829 5.320564 19 C 8.194581 11.539017 12.278905 7.984466 9.099724 20 C 3.987181 7.602838 9.507064 4.770185 6.011855 21 C 4.706576 8.671147 10.841422 6.078206 6.976834 22 C 6.080559 9.897080 11.638687 6.961594 7.877637 23 C 6.763083 10.175533 11.235207 6.768037 7.932801 24 C 6.292310 9.286364 9.952612 5.622370 7.096431 25 C 4.975332 7.971222 9.017778 4.492522 6.088184 26 C 5.258613 2.375861 3.621103 2.354232 2.988215 27 C 6.427499 3.624444 2.346121 2.639980 3.601072 28 C 7.596578 4.077698 1.341823 4.024515 4.605723 29 C 7.833811 3.615451 2.349015 4.937364 5.084775 30 C 6.909886 2.342877 3.606159 4.790524 4.668791 31 C 5.585900 1.356205 4.063614 3.680674 3.659386 32 H 8.025333 6.927852 6.686955 4.764148 3.122750 33 H 6.785287 3.404954 4.804629 4.206811 2.134908 34 H 4.161130 4.787401 5.732195 0.972183 3.181323 35 H 2.842369 2.270513 6.225226 3.355498 4.123239 36 H 2.456179 7.211396 10.626251 6.064508 6.843756 37 H 4.434345 8.667350 11.355643 6.574708 7.217447 38 H 6.781192 10.749793 12.675808 7.977954 8.713830 39 H 7.115211 9.737441 9.806022 5.812677 7.433353 40 H 4.912318 7.368105 8.028668 3.656129 5.614711 41 H 6.574020 4.512171 2.589254 2.239654 3.708476 42 H 8.868313 4.502397 2.591685 5.980156 6.046632 43 H 7.344724 2.553870 4.505047 5.759918 5.404945 44 H 4.136005 2.330044 6.124285 3.358694 2.077373 45 H 3.526396 3.860488 6.737876 2.721002 2.040403 46 H 4.215280 4.656410 5.524652 2.599185 5.152844 47 H 3.474242 4.393194 6.614899 3.929813 5.952886 48 H 4.613594 3.486239 4.917046 3.333157 5.240371 6 7 8 9 10 6 N 0.000000 7 N 2.262644 0.000000 8 N 4.436241 6.398624 0.000000 9 N 9.100606 11.175271 7.627179 0.000000 10 C 1.319705 1.359447 5.716686 9.863268 0.000000 11 C 2.204608 1.319013 5.631326 11.256477 2.085755 12 C 2.431229 3.600236 3.344630 9.973227 3.468424 13 C 3.306418 4.366790 2.962422 9.985192 4.271170 14 C 4.622052 5.864390 2.476492 10.042695 5.717532 15 C 5.742153 6.868125 3.183352 10.375500 6.750418 16 C 4.726217 6.417833 1.301853 8.886917 5.984757 17 C 6.033288 8.042635 2.304947 7.760791 7.351785 18 C 5.232161 7.346724 1.379420 6.863882 6.534340 19 C 8.173075 10.307184 6.484868 1.159360 9.022024 20 C 5.595279 7.824752 2.463150 5.389200 6.814654 21 C 6.471096 8.728775 3.725700 4.831355 7.652780 22 C 7.183213 9.436987 4.870706 3.508357 8.254006 23 C 7.121463 9.322768 5.081284 2.595485 8.092529 24 C 6.330571 8.476756 4.247778 3.511568 7.297857 25 C 5.517570 7.688906 2.868518 4.834506 6.618997 26 C 4.024453 4.287991 4.429105 11.333801 4.617185 27 C 4.372495 4.324902 5.201109 11.518926 4.693440 28 C 5.442226 4.869408 6.552479 12.836795 5.519467 29 C 6.135425 5.351986 7.218116 13.914776 6.206674 30 C 5.893483 5.318269 6.687391 13.771314 6.148970 31 C 4.906201 4.807443 5.354901 12.545195 5.404422 32 H 2.098220 2.150220 6.342660 9.563828 1.080493 33 H 3.232627 2.146620 6.114361 12.199544 3.145705 34 H 3.202153 4.927400 1.966987 8.146896 4.305224 35 H 5.104477 6.116577 3.317561 10.935967 6.145235 36 H 6.901427 8.940330 3.346976 7.715155 8.209310 37 H 6.826889 9.047406 4.063676 5.635229 8.037775 38 H 7.997617 10.237769 5.828336 3.487349 9.038640 39 H 6.603185 8.625892 4.888807 3.493260 7.444385 40 H 5.139106 7.188453 2.523421 5.649359 6.209593 41 H 4.155263 4.373010 4.953702 10.722531 4.479411 42 H 7.073457 6.061553 8.293293 14.919175 7.018358 43 H 6.690884 6.008569 7.443066 14.676266 6.926632 44 H 3.255748 3.979237 4.044530 10.890432 4.123827 45 H 2.502104 4.190975 2.730971 9.127003 3.740047 46 H 5.628941 6.876485 3.004185 9.653381 6.615557 47 H 6.645612 7.868928 3.484561 10.566744 7.719461 48 H 6.080934 6.861064 4.186696 11.334771 6.942006 11 12 13 14 15 11 C 0.000000 12 C 2.525493 0.000000 13 C 3.335130 1.553713 0.000000 14 C 4.762387 2.551299 1.564318 0.000000 15 C 5.832640 3.921657 2.558876 1.535389 0.000000 16 C 5.436272 2.965956 2.521960 1.506184 2.487806 17 C 7.210564 4.769609 4.812069 3.916864 4.686972 18 C 6.649011 4.352062 4.261527 3.669997 4.361594 19 C 10.301029 8.900653 8.905112 8.915044 9.277738 20 C 7.345655 5.317561 5.269215 4.933232 5.496025 21 C 8.312667 6.334550 6.497627 6.138802 6.788673 22 C 9.181170 7.409150 7.562077 7.335847 7.902994 23 C 9.185136 7.609043 7.601190 7.532422 7.942942 24 C 8.317122 6.786434 6.583955 6.592457 6.877457 25 C 7.354706 5.599119 5.334726 5.232550 5.566803 26 C 3.216641 2.511383 1.526205 2.538013 3.006591 27 C 3.576640 3.563379 2.531927 3.630149 3.686243 28 C 4.217053 4.698305 3.806007 4.781104 4.692906 29 C 4.543323 5.059308 4.349473 5.134515 5.135774 30 C 4.259737 4.380686 3.848662 4.428352 4.669297 31 C 3.604280 3.107274 2.563086 3.124864 3.632379 32 H 3.128640 4.454075 5.201127 6.624716 7.603773 33 H 1.080631 2.860859 3.519140 4.817838 5.829571 34 H 4.300665 2.633978 1.925168 2.514962 3.107336 35 H 4.894103 2.756414 2.167174 1.092587 2.155756 36 H 8.136286 5.727907 5.871085 4.953766 5.687128 37 H 8.550364 6.477564 6.781852 6.302659 7.069278 38 H 10.008977 8.260588 8.517978 8.266016 8.884936 39 H 8.570342 7.253257 6.931602 7.069113 7.214448 40 H 6.821026 5.133786 4.631692 4.609499 4.785563 41 H 3.857976 3.799327 2.721942 3.871913 3.835859 42 H 5.366990 6.103499 5.432271 6.186868 6.105097 43 H 4.928240 5.063791 4.697634 5.102160 5.382908 44 H 2.751338 1.090912 2.188903 2.817199 4.234550 45 H 3.312643 1.090592 2.180938 2.755716 4.191758 46 H 5.995027 4.213062 2.775190 2.167297 1.091775 47 H 6.796158 4.718870 3.511431 2.173520 1.092627 48 H 5.799677 4.243887 2.822656 2.173352 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432201 0.000000 18 C 2.226371 1.365927 0.000000 19 C 7.736882 6.615185 5.704535 0.000000 20 C 3.596116 2.537566 1.474794 4.229847 0.000000 21 C 4.717025 3.036227 2.503767 3.720643 1.399612 22 C 5.972874 4.412512 3.775706 2.454076 2.420645 23 C 6.317523 5.203901 4.268423 1.436127 2.793722 24 C 5.537305 4.937738 3.764177 2.455452 2.420124 25 C 4.154438 3.755273 2.486268 3.722430 1.399137 26 C 3.866662 6.242925 5.754644 10.281998 6.760484 27 C 4.885360 7.247062 6.567799 10.532234 7.383122 28 C 6.141413 8.540022 7.921733 11.870770 8.765095 29 C 6.585680 8.989301 8.557585 12.909270 9.551868 30 C 5.872010 8.206551 7.956227 12.714986 9.086126 31 C 4.524457 6.840049 6.597480 11.468055 7.751242 32 H 6.774224 7.957594 7.052653 8.817415 7.121283 33 H 5.701668 7.617391 7.188130 11.214094 8.035727 34 H 2.487059 4.230439 3.210697 7.090671 3.800962 35 H 2.119607 4.263441 4.327916 9.794850 5.699109 36 H 3.490995 1.079657 2.207304 6.609379 2.937740 37 H 4.822229 2.755246 2.728368 4.586175 2.159839 38 H 6.860897 5.079941 4.650011 2.672731 3.404144 39 H 6.179317 5.874424 4.633322 2.675162 3.403464 40 H 3.774500 4.019673 2.683974 4.596746 2.149210 41 H 4.908775 7.154389 6.300393 9.778931 6.929118 42 H 7.651457 10.057423 9.635908 13.929469 10.624404 43 H 6.513366 8.760465 8.651379 13.601997 9.856107 44 H 3.365035 5.100382 4.957020 9.801759 6.065877 45 H 2.568507 3.917555 3.500323 8.041182 4.420141 46 H 2.772307 4.813604 4.207811 8.592755 5.106820 47 H 2.698907 4.504164 4.415914 9.460134 5.607721 48 H 3.440125 5.718176 5.414503 10.252918 6.540456 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408040 1.399152 0.000000 24 C 2.786651 2.423839 1.398571 0.000000 25 C 2.412617 2.787734 2.408692 1.386192 0.000000 26 C 8.013410 9.053858 9.017435 7.926602 6.721342 27 C 8.694530 9.601525 9.367005 8.164404 7.085019 28 C 10.077758 10.985512 10.729407 9.507283 8.451423 29 C 10.826304 11.833710 11.705114 10.538911 9.401772 30 C 10.295091 11.402375 11.435808 10.363525 9.137760 31 C 8.936991 10.068101 10.160394 9.137844 7.880398 32 H 7.866467 8.297877 8.032863 7.295191 6.809657 33 H 9.035101 9.989304 10.047145 9.157332 8.112731 34 H 5.114366 5.997818 5.838591 4.730303 3.554203 35 H 6.792673 8.061705 8.388964 7.537108 6.164106 36 H 2.942501 4.260741 5.270404 5.276502 4.277094 37 H 1.084686 2.134243 3.386452 3.871059 3.400009 38 H 2.148073 1.083979 2.155231 3.405034 3.871675 39 H 3.870657 3.405169 2.154714 1.084020 2.148200 40 H 3.393435 3.871311 3.392268 2.143897 1.083594 41 H 8.259447 9.051576 8.684990 7.429843 6.452127 42 H 11.904730 12.901224 12.745140 11.559575 10.443978 43 H 11.017431 12.176869 12.294207 11.268742 10.010366 44 H 7.000638 8.155039 8.480619 7.728961 6.503485 45 H 5.335954 6.428353 6.731712 6.032288 4.856050 46 H 6.466434 7.452019 7.321456 6.159074 4.928374 47 H 6.815262 7.969959 8.110064 7.133896 5.819043 48 H 7.846122 8.947808 8.940673 7.825921 6.543862 26 27 28 29 30 26 C 0.000000 27 C 1.393484 0.000000 28 C 2.406106 1.385614 0.000000 29 C 2.823769 2.428183 1.385285 0.000000 30 C 2.442389 2.786103 2.382132 1.390365 0.000000 31 C 1.394678 2.379178 2.721816 2.393472 1.384086 32 H 5.593712 5.534503 6.330702 7.105899 7.153132 33 H 3.019915 3.469992 3.845194 3.858489 3.447845 34 H 3.197831 3.606709 4.991616 5.875735 5.636250 35 H 2.754152 4.036309 4.995191 5.050213 4.094236 36 H 7.296013 8.321842 9.609504 10.027806 9.200216 37 H 8.305158 9.126465 10.494477 11.127964 10.472583 38 H 10.023910 10.616067 12.000596 12.818343 12.341339 39 H 8.158876 8.213289 9.504365 10.629297 10.594899 40 H 5.918611 6.168158 7.513294 8.512999 8.339954 41 H 2.144861 1.081634 2.146932 3.402991 3.867628 42 H 3.906727 3.403302 2.146097 1.083176 2.163148 43 H 3.409242 3.869075 3.379069 2.163222 1.083493 44 H 2.740221 3.975960 4.909025 4.966075 4.040716 45 H 3.460716 4.470236 5.690213 6.117298 5.424865 46 H 3.333186 3.681694 4.778945 5.486020 5.257763 47 H 4.013767 4.746877 5.674745 6.000374 5.437254 48 H 2.671074 3.207154 3.963420 4.282187 3.889762 31 32 33 34 35 31 C 0.000000 32 H 6.446120 0.000000 33 H 2.996737 4.159755 0.000000 34 H 4.437075 4.939998 4.869688 0.000000 35 H 2.818367 7.125886 4.747735 3.513640 0.000000 36 H 7.836504 8.765753 8.550811 5.269127 5.208828 37 H 9.093292 8.317749 9.210120 5.642390 6.802897 38 H 10.992963 9.038260 10.823470 7.017187 8.929241 39 H 9.444480 7.352818 9.432983 5.014696 8.076484 40 H 7.139833 6.468905 7.534916 2.781733 5.624271 41 H 3.366502 5.177476 4.032895 3.162795 4.519461 42 H 3.386876 7.870984 4.620640 6.928486 6.058327 43 H 2.134835 7.949202 3.989731 6.558168 4.566219 44 H 2.807722 5.157431 2.724730 3.622899 2.577355 45 H 4.108339 4.585842 3.808664 2.526569 3.065601 46 H 4.264041 7.361869 6.146407 2.675857 3.060781 47 H 4.441054 8.569661 6.762740 3.924979 2.517530 48 H 3.087218 7.838065 5.632383 3.766567 2.474324 36 37 38 39 40 36 H 0.000000 37 H 2.339078 0.000000 38 H 4.728341 2.460340 0.000000 39 H 6.286975 4.955017 4.298834 0.000000 40 H 4.741836 4.295187 4.955259 2.475050 0.000000 41 H 8.230105 8.803188 10.088391 7.376186 5.490826 42 H 11.091926 12.211118 13.890167 11.609720 9.535680 43 H 9.704472 11.110668 13.083738 11.552956 9.254534 44 H 5.991052 6.998324 8.950655 8.256171 6.085148 45 H 4.823815 5.433767 7.239574 6.610960 4.565518 46 H 5.825006 6.905148 8.480528 6.379281 4.037657 47 H 5.396625 7.009181 8.906388 7.543332 5.144522 48 H 6.716185 8.127466 9.939456 8.087656 5.699770 41 42 43 44 45 41 H 0.000000 42 H 4.287083 0.000000 43 H 4.950668 2.521465 0.000000 44 H 4.457462 5.962424 4.521291 0.000000 45 H 4.538988 7.172107 6.078905 1.773608 0.000000 46 H 3.520164 6.447603 6.092875 4.761759 4.400297 47 H 4.914647 6.921803 6.018913 4.921254 4.846902 48 H 3.562783 5.185020 4.589754 4.430150 4.750978 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773422 1.772131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329284 0.0729433 0.0654495 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5899017563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5474524320 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000163 -0.000028 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3650 731. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3128 1506. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 5 cycles NFock= 5 Conv=0.74D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005347 0.000001001 0.000007076 2 9 0.000002074 0.000002392 -0.000002939 3 9 0.000004871 -0.000000581 -0.000003627 4 8 0.000001588 -0.000009097 0.000007179 5 7 -0.000002711 0.000023179 0.000000998 6 7 0.000011989 -0.000015262 0.000005234 7 7 -0.000004760 0.000009390 -0.000000443 8 7 0.000010961 0.000001271 -0.000004257 9 7 0.000004026 -0.000000841 -0.000003520 10 6 -0.000010416 -0.000003644 -0.000000479 11 6 0.000003862 -0.000017413 -0.000007663 12 6 0.000006069 -0.000007778 0.000004606 13 6 -0.000006570 0.000006294 0.000005084 14 6 0.000002803 0.000001178 0.000001479 15 6 -0.000005295 0.000002382 0.000000598 16 6 0.000002454 -0.000004442 0.000003916 17 6 0.000003473 0.000000516 -0.000005093 18 6 -0.000006785 -0.000001297 0.000002954 19 6 -0.000009202 -0.000002231 0.000002995 20 6 -0.000004507 0.000000936 -0.000000553 21 6 -0.000001299 0.000002849 -0.000004917 22 6 -0.000001042 -0.000003118 0.000000273 23 6 0.000002897 -0.000001203 0.000000073 24 6 -0.000001260 0.000002743 -0.000006497 25 6 0.000003401 -0.000005917 -0.000003300 26 6 0.000003669 0.000003682 0.000001935 27 6 0.000005953 -0.000002282 -0.000002840 28 6 -0.000007615 0.000001211 0.000005693 29 6 -0.000001195 0.000003568 -0.000002364 30 6 0.000000929 -0.000000605 0.000001410 31 6 -0.000005801 0.000003512 -0.000001301 32 1 -0.000000215 0.000000795 0.000000996 33 1 0.000002453 0.000003030 0.000000750 34 1 -0.000000714 0.000005532 -0.000006781 35 1 -0.000000515 0.000000377 0.000001095 36 1 0.000001357 -0.000000230 0.000001750 37 1 -0.000000574 -0.000001115 -0.000000458 38 1 -0.000000972 -0.000000613 0.000000540 39 1 0.000000604 -0.000001399 -0.000002081 40 1 0.000000742 -0.000000046 0.000000077 41 1 -0.000000136 0.000000661 0.000000865 42 1 -0.000000214 0.000001898 0.000001497 43 1 0.000000099 0.000001526 0.000001521 44 1 0.000001380 -0.000000738 -0.000002449 45 1 -0.000004519 -0.000000515 0.000003557 46 1 0.000002277 -0.000000610 0.000000325 47 1 0.000001587 0.000001660 -0.000001302 48 1 0.000000144 -0.000000606 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023179 RMS 0.000004652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010853 RMS 0.000002896 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= 6.48D-09 DEPred=-1.02D-10 R=-6.35D+01 Trust test=-6.35D+01 RLast= 6.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00001 0.00222 0.00288 0.00402 0.00504 Eigenvalues --- 0.00732 0.00800 0.00996 0.01400 0.01484 Eigenvalues --- 0.01663 0.01816 0.01929 0.01992 0.02048 Eigenvalues --- 0.02084 0.02129 0.02156 0.02166 0.02174 Eigenvalues --- 0.02211 0.02222 0.02224 0.02239 0.02262 Eigenvalues --- 0.02276 0.02296 0.02350 0.02381 0.02504 Eigenvalues --- 0.02622 0.02778 0.03225 0.04072 0.04368 Eigenvalues --- 0.04680 0.05056 0.05158 0.05372 0.05510 Eigenvalues --- 0.05628 0.05941 0.06090 0.06564 0.07026 Eigenvalues --- 0.07564 0.07819 0.08683 0.09341 0.12186 Eigenvalues --- 0.13323 0.14091 0.14963 0.15400 0.15592 Eigenvalues --- 0.15698 0.15789 0.15952 0.15994 0.16012 Eigenvalues --- 0.16017 0.16037 0.16070 0.16842 0.17092 Eigenvalues --- 0.18105 0.19087 0.19159 0.20617 0.21204 Eigenvalues --- 0.21378 0.22214 0.22304 0.22724 0.22887 Eigenvalues --- 0.23508 0.24071 0.24216 0.24537 0.24909 Eigenvalues --- 0.24947 0.25165 0.25328 0.26055 0.26645 Eigenvalues --- 0.28051 0.28789 0.29911 0.30117 0.30791 Eigenvalues --- 0.32370 0.33127 0.33880 0.34210 0.34575 Eigenvalues --- 0.34592 0.34674 0.34750 0.34915 0.35300 Eigenvalues --- 0.35413 0.35502 0.35537 0.35571 0.35623 Eigenvalues --- 0.35706 0.35937 0.36095 0.36395 0.36834 Eigenvalues --- 0.38140 0.38433 0.39963 0.41385 0.42516 Eigenvalues --- 0.43056 0.43341 0.44840 0.45123 0.45909 Eigenvalues --- 0.46041 0.46647 0.47303 0.47801 0.48042 Eigenvalues --- 0.48259 0.49098 0.49778 0.50395 0.51525 Eigenvalues --- 0.52297 0.52951 0.53694 0.55561 0.59115 Eigenvalues --- 0.63323 0.66963 1.27476 Eigenvalue 1 is 1.18D-05 Eigenvector: D18 D17 D19 D63 D67 1 -0.29525 -0.28615 -0.28546 -0.22696 -0.21465 D64 D65 D68 D76 D66 1 -0.21410 -0.21244 -0.20180 0.20047 -0.19959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-4.31671198D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00509 0.26507 0.37308 0.20087 0.15589 Iteration 1 RMS(Cart)= 0.00012107 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 3.27943 0.00001 0.00002 0.00000 0.00002 3.27945 R2 3.24843 -0.00001 -0.00001 0.00000 -0.00001 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53568 0.00001 0.00002 0.00000 0.00002 2.53569 R5 2.64894 0.00000 0.00002 0.00000 0.00001 2.64895 R6 1.83716 -0.00001 -0.00002 0.00000 -0.00002 1.83714 R7 2.55461 0.00001 0.00003 0.00000 0.00002 2.55464 R8 2.54389 0.00000 -0.00001 0.00000 -0.00001 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 -0.00001 0.00000 0.00000 2.49388 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49257 -0.00001 -0.00001 0.00000 -0.00001 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93609 -0.00001 -0.00003 0.00000 -0.00003 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88411 0.00001 0.00002 0.00000 0.00002 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00001 0.00000 0.00001 2.06316 R27 2.06477 0.00000 -0.00001 0.00000 -0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58123 -0.00001 -0.00001 0.00000 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78696 -0.00001 -0.00002 0.00000 -0.00002 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64488 -0.00001 -0.00001 0.00000 -0.00001 2.64487 R34 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64292 0.00001 0.00001 0.00000 0.00001 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63330 0.00000 0.00001 0.00000 0.00001 2.63331 R44 2.63556 0.00001 0.00001 0.00000 0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56226 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86725 0.00000 -0.00002 0.00000 -0.00001 1.86723 A3 1.91280 0.00001 0.00001 0.00000 0.00001 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A5 2.26127 -0.00001 -0.00002 0.00000 -0.00002 2.26124 A6 1.78639 -0.00001 -0.00003 0.00000 -0.00003 1.78636 A7 1.78504 0.00000 -0.00001 0.00000 -0.00001 1.78503 A8 1.95888 -0.00001 -0.00003 0.00000 -0.00003 1.95885 A9 2.01126 0.00001 0.00002 0.00000 0.00002 2.01128 A10 2.12195 0.00000 0.00000 0.00000 -0.00001 2.12194 A11 2.14995 0.00000 -0.00002 0.00000 -0.00002 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14402 0.00000 0.00003 0.00000 0.00003 2.14404 A14 2.20991 0.00000 -0.00003 0.00000 -0.00003 2.20988 A15 1.95483 0.00000 0.00001 0.00000 0.00001 1.95484 A16 1.90605 0.00000 -0.00003 0.00000 -0.00003 1.90602 A17 1.85566 0.00000 0.00005 0.00000 0.00005 1.85572 A18 1.92859 0.00000 -0.00006 0.00000 -0.00006 1.92853 A19 1.91798 0.00000 0.00004 0.00000 0.00004 1.91802 A20 1.89864 0.00000 -0.00001 0.00000 -0.00001 1.89863 A21 1.91664 0.00000 0.00002 0.00000 0.00002 1.91665 A22 1.92924 0.00000 -0.00001 0.00000 -0.00001 1.92922 A23 1.86682 0.00000 -0.00001 0.00000 -0.00001 1.86681 A24 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92700 0.00000 0.00001 0.00000 0.00001 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92730 0.00000 -0.00002 0.00000 -0.00002 1.92728 A29 1.88480 0.00000 0.00001 0.00000 0.00001 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92022 0.00000 -0.00001 0.00000 -0.00001 1.92021 A34 1.92793 0.00000 0.00001 0.00000 0.00001 1.92793 A35 1.92802 0.00000 0.00002 0.00000 0.00002 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 -0.00001 0.00000 -0.00001 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98438 0.00001 0.00002 0.00000 0.00001 1.98440 A40 2.14170 0.00000 0.00001 0.00000 0.00001 2.14171 A41 2.15704 -0.00001 -0.00002 0.00000 -0.00003 2.15701 A42 1.92614 0.00000 0.00001 0.00000 0.00001 1.92615 A43 2.11199 0.00000 0.00002 0.00000 0.00002 2.11201 A44 2.24478 0.00000 -0.00002 0.00000 -0.00002 2.24476 A45 1.99302 0.00001 0.00002 0.00000 0.00002 1.99303 A46 2.08165 0.00000 -0.00001 0.00000 -0.00001 2.08164 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11431 -0.00001 -0.00002 0.00000 -0.00002 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07854 0.00000 0.00001 0.00000 0.00001 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 -0.00001 0.00000 -0.00001 2.08923 A55 2.10114 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09277 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 -0.00001 0.00000 -0.00001 2.09504 A59 2.09574 0.00000 0.00001 0.00000 0.00001 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10587 0.00000 -0.00001 0.00000 -0.00001 2.10586 A64 2.08348 0.00000 0.00001 0.00000 0.00001 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14015 0.00000 0.00000 0.00000 0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 -0.00001 0.00000 -0.00001 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10240 0.00000 0.00001 0.00000 0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07572 0.00000 -0.00001 0.00000 -0.00001 2.07571 A74 2.13632 0.00000 0.00001 0.00000 0.00001 2.13633 A75 2.06360 0.00000 -0.00001 0.00000 -0.00001 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00001 2.09939 A77 2.12020 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00001 0.00000 0.00001 2.08111 A79 2.11988 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08220 0.00000 -0.00001 0.00000 -0.00001 2.08219 A81 2.08490 0.00000 0.00001 0.00000 0.00001 2.08492 A82 2.05094 0.00000 -0.00001 0.00000 -0.00001 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14000 0.00001 0.00011 0.00001 0.00012 3.14012 A85 3.14389 0.00000 -0.00007 -0.00001 -0.00008 3.14382 D1 -0.00062 0.00000 -0.00002 0.00000 -0.00002 -0.00064 D2 3.12908 0.00000 0.00004 0.00000 0.00004 3.12912 D3 0.00839 0.00000 0.00001 0.00000 0.00001 0.00840 D4 -3.11022 0.00000 -0.00002 0.00000 -0.00002 -3.11024 D5 1.21053 0.00000 -0.00002 -0.00001 -0.00003 1.21051 D6 -0.90689 0.00000 -0.00001 -0.00001 -0.00002 -0.90691 D7 -3.00541 0.00000 -0.00001 -0.00001 -0.00002 -3.00544 D8 0.00656 0.00001 0.00011 -0.00001 0.00011 0.00667 D9 3.08194 0.00000 -0.00004 0.00001 -0.00003 3.08191 D10 -0.00831 -0.00001 -0.00014 0.00001 -0.00013 -0.00844 D11 3.13699 0.00000 -0.00001 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0.00002 0.00001 0.00003 -0.03567 D49 -3.14104 0.00000 -0.00001 0.00001 -0.00001 -3.14105 D50 2.03793 0.00000 0.00003 0.00001 0.00004 2.03797 D51 -1.06742 0.00000 0.00000 0.00001 0.00001 -1.06741 D52 -2.13565 0.00000 0.00003 0.00001 0.00004 -2.13561 D53 1.04218 0.00000 0.00000 0.00001 0.00001 1.04219 D54 1.00217 0.00000 0.00002 -0.00001 0.00002 1.00219 D55 3.10023 0.00000 0.00002 -0.00001 0.00001 3.10024 D56 -1.08985 0.00000 0.00003 0.00000 0.00003 -1.08982 D57 -1.13647 0.00000 0.00005 0.00000 0.00005 -1.13642 D58 0.96159 0.00000 0.00005 0.00000 0.00004 0.96163 D59 3.05469 0.00000 0.00006 0.00000 0.00006 3.05475 D60 3.07972 0.00000 0.00004 0.00000 0.00004 3.07976 D61 -1.10541 0.00000 0.00004 0.00000 0.00003 -1.10537 D62 0.98770 0.00000 0.00005 0.00000 0.00005 0.98775 D63 2.36344 0.00000 -0.00017 0.00003 -0.00014 2.36330 D64 -0.79122 0.00000 -0.00010 0.00003 -0.00008 -0.79129 D65 -1.77230 0.00000 -0.00018 0.00003 -0.00016 -1.77245 D66 1.35623 0.00000 -0.00012 0.00003 -0.00009 1.35614 D67 0.30358 0.00000 -0.00017 0.00003 -0.00014 0.30344 D68 -2.85108 0.00000 -0.00011 0.00003 -0.00008 -2.85116 D69 -0.01441 0.00000 0.00001 0.00000 0.00001 -0.01440 D70 3.13979 0.00000 -0.00003 0.00000 -0.00003 3.13977 D71 3.10198 0.00000 0.00003 0.00000 0.00003 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82941 0.00000 0.00002 -0.00002 0.00000 2.82941 D74 -0.31149 0.00000 0.00004 -0.00002 0.00002 -0.31147 D75 -0.32537 0.00000 0.00006 -0.00002 0.00004 -0.32533 D76 2.81691 0.00000 0.00008 -0.00002 0.00006 2.81698 D77 3.12942 0.00000 0.00002 0.00000 0.00001 3.12943 D78 -0.03282 0.00000 0.00003 0.00000 0.00003 -0.03279 D79 -0.01285 0.00000 -0.00001 0.00000 -0.00001 -0.01287 D80 3.10809 0.00000 0.00001 0.00000 0.00001 3.10810 D81 -3.13298 0.00000 -0.00005 0.00000 -0.00005 -3.13303 D82 0.00339 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00929 0.00000 -0.00002 0.00000 -0.00002 0.00927 D84 -3.13753 0.00000 0.00002 0.00000 0.00002 -3.13751 D85 0.00725 0.00000 0.00003 0.00000 0.00003 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11395 0.00000 0.00002 0.00000 0.00002 -3.11393 D88 0.01749 0.00000 -0.00001 0.00000 -0.00001 0.01748 D89 3.14015 0.00000 -0.00004 0.00000 -0.00004 3.14011 D90 0.00204 0.00000 -0.00002 0.00000 -0.00002 0.00202 D91 0.00866 0.00000 -0.00001 0.00000 -0.00001 0.00865 D92 -3.12945 0.00000 0.00001 0.00000 0.00001 -3.12944 D93 3.13953 0.00000 0.00001 0.00000 0.00000 3.13954 D94 0.00017 0.00000 0.00002 0.00000 0.00001 0.00019 D95 -0.00555 0.00000 -0.00001 0.00000 -0.00001 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00019 0.00000 0.00004 0.00000 0.00003 -0.00015 D98 -3.13652 0.00000 -0.00001 0.00000 -0.00001 -3.13653 D99 3.13916 0.00000 0.00003 0.00000 0.00002 3.13919 D100 0.00283 0.00000 -0.00002 0.00000 -0.00002 0.00281 D101 -3.10661 0.00000 -0.00001 0.00000 -0.00002 -3.10663 D102 0.02496 0.00000 -0.00003 0.00000 -0.00003 0.02493 D103 0.00068 0.00000 0.00002 0.00000 0.00002 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02622 0.00000 0.00003 0.00000 0.00003 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13261 0.00000 0.00000 0.00000 -0.00001 -3.13262 D108 -0.00180 0.00000 -0.00003 0.00000 -0.00003 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00092 0.00000 0.00001 0.00000 0.00001 0.00093 D111 0.00920 0.00000 0.00001 0.00000 0.00001 0.00921 D112 -3.13056 0.00000 0.00003 0.00000 0.00003 -3.13053 D113 -3.14118 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D114 -0.00107 0.00000 -0.00002 0.00000 -0.00002 -0.00108 D115 -0.00143 0.00000 -0.00003 0.00000 -0.00003 -0.00146 D116 3.13869 0.00000 -0.00003 0.00000 -0.00003 3.13865 D117 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13977 0.00000 0.00002 0.00000 0.00002 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00131 0.00000 0.00002 0.00000 0.00002 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00001 -0.00869 D124 -3.13971 0.00000 0.00003 0.00000 0.00003 -3.13968 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000546 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-6.727238D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925163 6.666757 2 9 0 -2.032084 10.800166 2.837366 3 9 0 2.387655 9.510106 -0.021445 4 8 0 1.075907 8.398693 4.442625 5 7 0 1.120320 11.153822 5.092951 6 7 0 2.125773 10.890954 5.957521 7 7 0 2.739715 12.499712 4.489663 8 7 0 -0.505162 7.357808 6.483469 9 7 0 3.779331 4.284772 11.994599 10 6 0 3.068352 11.722580 5.555577 11 6 0 1.508198 12.107779 4.225960 12 6 0 -0.107265 10.392684 5.135210 13 6 0 -0.066062 9.168020 4.179971 14 6 0 -1.360505 8.308935 4.362934 15 6 0 -1.357688 7.090948 3.428098 16 6 0 -1.491121 7.853085 5.792524 17 6 0 -2.205362 7.240710 8.035380 18 6 0 -0.886387 7.012515 7.763408 19 6 0 2.993019 4.750003 11.280883 20 6 0 0.113076 6.438023 8.683197 21 6 0 -0.104018 6.415775 10.065684 22 6 0 0.834645 5.860884 10.920548 23 6 0 2.016616 5.324461 10.398226 24 6 0 2.249145 5.351210 9.019372 25 6 0 1.301615 5.904909 8.172545 26 6 0 0.048618 9.657470 2.738923 27 6 0 1.174557 9.344543 1.979875 28 6 0 1.292241 9.826345 0.686066 29 6 0 0.322395 10.622751 0.099416 30 6 0 -0.806455 10.941926 0.845696 31 6 0 -0.921973 10.458227 2.137355 32 1 0 4.026156 11.775237 6.052874 33 1 0 0.868648 12.478510 3.437736 34 1 0 0.945587 7.984821 5.312596 35 1 0 -2.220463 8.939515 4.125049 36 1 0 -2.753211 7.027919 8.941053 37 1 0 -1.004605 6.851821 10.484432 38 1 0 0.662309 5.848880 11.990674 39 1 0 3.167252 4.937587 8.618001 40 1 0 1.476114 5.923204 7.103251 41 1 0 1.956077 8.733239 2.410532 42 1 0 0.450932 10.982963 -0.913990 43 1 0 -1.596962 11.561105 0.438669 44 1 0 -0.943555 11.046106 4.882725 45 1 0 -0.223670 10.055670 6.165876 46 1 0 -0.469855 6.482163 3.610076 47 1 0 -2.246597 6.478272 3.596309 48 1 0 -1.352106 7.411015 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883097 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657303 4.243057 4.783706 0.000000 5 N 5.457434 3.892350 5.519510 2.831189 0.000000 6 N 5.954396 5.199172 6.141934 3.099757 1.351857 7 N 7.647143 5.328096 5.423264 4.425927 2.190393 8 N 2.553919 5.241698 7.437384 2.783571 4.357230 9 N 9.351043 12.652186 13.176729 9.014719 10.093905 10 C 7.234685 5.852688 6.038341 4.031963 2.081427 11 C 6.608490 4.021397 5.055868 3.740472 1.346164 12 C 4.090949 3.025071 5.796091 2.419829 1.445020 13 C 4.033546 2.886474 4.877463 1.401764 2.486855 14 C 2.846978 2.997434 5.891883 2.439366 3.844580 15 C 3.720807 3.816029 5.637310 2.943101 5.041746 16 C 1.735410 4.208431 7.182817 2.951195 4.266602 17 C 1.718989 6.302309 9.547690 5.001554 5.918656 18 C 2.540568 6.318608 8.806886 4.098742 5.320585 19 C 8.194539 11.539026 12.278748 7.984362 9.099802 20 C 3.987160 7.602877 9.506955 4.770086 6.011919 21 C 4.706511 8.671154 10.841287 6.078074 6.976831 22 C 6.080501 9.897094 11.638551 6.961478 7.877670 23 C 6.763046 10.175555 11.235071 6.767941 7.932889 24 C 6.292301 9.286401 9.952486 5.622300 7.096572 25 C 4.975338 7.971275 9.017671 4.492461 6.088337 26 C 5.258604 2.375872 3.621111 2.354238 2.988153 27 C 6.427490 3.624455 2.346125 2.639980 3.601066 28 C 7.596577 4.077689 1.341831 4.024515 4.605691 29 C 7.833839 3.615441 2.349017 4.937375 5.084694 30 C 6.909919 2.342863 3.606158 4.790533 4.668676 31 C 5.585918 1.356202 4.063618 3.680689 3.659284 32 H 8.025301 6.927664 6.686768 4.764234 3.122738 33 H 6.785073 3.404633 4.804658 4.206859 2.134918 34 H 4.161061 4.787427 5.732194 0.972175 3.181406 35 H 2.842374 2.270603 6.225250 3.355502 4.123205 36 H 2.456182 7.211440 10.626199 6.064406 6.843624 37 H 4.434250 8.667339 11.355499 6.574555 7.217380 38 H 6.781115 10.749793 12.675662 7.977823 8.713826 39 H 7.115220 9.737488 9.805903 5.812637 7.433538 40 H 4.912355 7.368174 8.028578 3.656111 5.614914 41 H 6.573993 4.512184 2.589265 2.239648 3.708515 42 H 8.868350 4.502383 2.591687 5.980165 6.046538 43 H 7.344765 2.553842 4.505050 5.759925 5.404798 44 H 4.135807 2.329994 6.124307 3.358676 2.077349 45 H 3.526228 3.860519 6.737922 2.721042 2.040444 46 H 4.215349 4.656478 5.524649 2.599155 5.152861 47 H 3.474418 4.393265 6.614866 3.929796 5.952885 48 H 4.613715 3.486329 4.917004 3.333128 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436391 6.398724 0.000000 9 N 9.100671 11.175424 7.627121 0.000000 10 C 1.319703 1.359451 5.716837 9.863442 0.000000 11 C 2.204624 1.319010 5.631358 11.256520 2.085747 12 C 2.431241 3.600222 3.344637 9.973136 3.468411 13 C 3.306408 4.366746 2.962394 9.985067 4.271138 14 C 4.622084 5.864339 2.476474 10.042615 5.717529 15 C 5.742171 6.868069 3.183286 10.375381 6.750409 16 C 4.726288 6.417832 1.301853 8.886859 5.984809 17 C 6.033284 8.042575 2.304955 7.760769 7.351779 18 C 5.232268 7.346792 1.379421 6.863854 6.534462 19 C 8.173224 10.307416 6.484835 1.159361 9.022286 20 C 5.595432 7.824899 2.463133 5.389184 6.814852 21 C 6.471183 8.728868 3.725669 4.831385 7.652920 22 C 7.183332 9.437140 4.870681 3.508403 8.254201 23 C 7.121630 9.322994 5.081258 2.595482 8.092794 24 C 6.330791 8.477028 4.247757 3.511515 7.298173 25 C 5.517809 7.689160 2.868507 4.834462 6.619304 26 C 4.024354 4.287824 4.429079 11.333650 4.617035 27 C 4.372398 4.324795 5.201051 11.518716 4.693310 28 C 5.442095 4.869232 6.552421 12.836571 5.519276 29 C 6.135266 5.351700 7.218091 13.914587 6.206415 30 C 5.893328 5.317943 6.687388 13.771171 6.148701 31 C 4.906086 4.807180 5.354908 12.545082 5.404214 32 H 2.098214 2.150215 6.342865 9.564104 1.080494 33 H 3.232648 2.146601 6.114363 12.199562 3.145692 34 H 3.202246 4.927510 1.966917 8.146756 4.305347 35 H 5.104493 6.116479 3.317560 10.935904 6.145196 36 H 6.901376 8.940225 3.346979 7.715122 8.209256 37 H 6.826917 9.047423 4.063639 5.635281 8.037841 38 H 7.997699 10.237888 5.828306 3.487446 9.038798 39 H 6.603440 8.626222 4.888795 3.493168 7.444754 40 H 5.139387 7.188740 2.523425 5.649297 6.209934 41 H 4.155197 4.373007 4.953618 10.722287 4.479355 42 H 7.073275 6.061232 8.293267 14.918971 7.018064 43 H 6.690709 6.008187 7.443074 14.676140 6.926325 44 H 3.255770 3.979190 4.044517 10.890365 4.123802 45 H 2.502198 4.191024 2.731038 9.126955 3.740116 46 H 5.628963 6.876476 3.004063 9.653204 6.615577 47 H 6.645654 7.868871 3.484519 10.566671 7.719468 48 H 6.080913 6.860957 4.186632 11.334618 6.941942 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335055 1.553700 0.000000 14 C 4.762292 2.551280 1.564315 0.000000 15 C 5.832536 3.921639 2.558874 1.535389 0.000000 16 C 5.436217 2.965920 2.521939 1.506184 2.487804 17 C 7.210449 4.769480 4.811996 3.916854 4.687006 18 C 6.649006 4.352010 4.261473 3.669975 4.361558 19 C 10.301141 8.900613 8.905043 8.914998 9.277656 20 C 7.345710 5.317528 5.269157 4.933196 5.495955 21 C 8.312673 6.334461 6.497531 6.138744 6.788601 22 C 9.181224 7.409085 7.561997 7.335798 7.902923 23 C 9.185246 7.609013 7.601130 7.532382 7.942863 24 C 8.317273 6.786446 6.583921 6.592429 6.877374 25 C 7.354849 5.599149 5.334705 5.232528 5.566718 26 C 3.216468 2.511380 1.526215 2.538027 3.006608 27 C 3.576546 3.563398 2.531939 3.630150 3.686232 28 C 4.216921 4.698323 3.806015 4.781103 4.692895 29 C 4.543104 5.059324 4.349491 5.134538 5.135799 30 C 4.259461 4.380692 3.848677 4.428382 4.669335 31 C 3.604028 3.107279 2.563104 3.124895 3.632415 32 H 3.128628 4.454070 5.201116 6.624746 7.603801 33 H 1.080631 2.860856 3.519083 4.817724 5.829450 34 H 4.300708 2.633965 1.925158 2.514949 3.107317 35 H 4.893975 2.756398 2.167181 1.092588 2.155764 36 H 8.136134 5.727749 5.871005 4.953767 5.687190 37 H 8.550307 6.477430 6.781730 6.302585 7.069207 38 H 10.009003 8.260496 8.517881 8.265958 8.884865 39 H 8.570539 7.253302 6.931594 7.069099 7.214371 40 H 6.821202 5.133861 4.631706 4.609496 4.785479 41 H 3.857965 3.799344 2.721947 3.871902 3.835832 42 H 5.366760 6.103511 5.432287 6.186894 6.105131 43 H 4.927925 5.063784 4.697644 5.102194 5.382959 44 H 2.751287 1.090912 2.188850 2.817114 4.234468 45 H 3.312671 1.090596 2.180959 2.755735 4.191778 46 H 5.994961 4.213037 2.775185 2.167290 1.091779 47 H 6.796050 4.718854 3.511429 2.173523 1.092623 48 H 5.799542 4.243883 2.822659 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615140 5.704505 0.000000 20 C 3.596086 2.537544 1.474781 4.229829 0.000000 21 C 4.716971 3.036166 2.503733 3.720637 1.399606 22 C 5.972828 4.412455 3.775677 2.454074 2.420639 23 C 6.317487 5.203859 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420117 25 C 4.154427 3.755272 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754603 10.281916 6.760427 27 C 4.885343 7.247006 6.567731 10.532110 7.383029 28 C 6.141399 8.539974 7.921668 11.870638 8.765002 29 C 6.585694 8.989287 8.557553 12.909167 9.551809 30 C 5.872036 8.206552 7.956217 12.714914 9.086093 31 C 4.524484 6.840044 6.597474 11.468003 7.751220 32 H 6.774320 7.957644 7.052838 8.817787 7.121563 33 H 5.701587 7.617245 7.188093 11.214175 8.035747 34 H 2.487013 4.230335 3.210605 7.090590 3.800870 35 H 2.119609 4.263432 4.327903 9.794813 5.699086 36 H 3.490988 1.079658 2.207287 6.609301 2.937697 37 H 4.822159 2.755160 2.728327 4.586172 2.159835 38 H 6.860843 5.079870 4.649977 2.672741 3.404138 39 H 6.179312 5.874420 4.633319 2.675160 3.403462 40 H 3.774511 4.019696 2.683993 4.596739 2.149219 41 H 4.908739 7.154309 6.300299 9.778780 6.928997 42 H 7.651473 10.057414 9.635876 13.929355 10.624341 43 H 6.513400 8.760479 8.651381 13.601935 9.856087 44 H 3.364958 5.100238 4.956960 9.801732 6.065846 45 H 2.568502 3.917416 3.500299 8.041175 4.420145 46 H 2.772273 4.813595 4.207724 8.592622 5.106693 47 H 2.698929 4.504260 4.415914 9.460083 5.607682 48 H 3.440136 5.718219 5.414469 10.252812 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013321 9.053777 9.017366 7.926552 6.721306 27 C 8.694409 9.601408 9.366896 8.164310 7.084940 28 C 10.077637 10.985394 10.729293 9.507181 8.451338 29 C 10.826217 11.833624 11.705030 10.538838 9.401718 30 C 10.295030 11.402317 11.435753 10.363482 9.137735 31 C 8.936939 10.068056 10.160357 9.137821 7.880391 32 H 7.866691 8.298166 8.033234 7.295616 6.810058 33 H 9.035073 9.989324 10.047221 9.157447 8.112836 34 H 5.114238 5.997711 5.838514 4.730260 3.554166 35 H 6.792625 8.061666 8.388933 7.537090 6.164097 36 H 2.942404 4.260643 5.270329 5.276462 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259297 9.051431 8.684853 7.429722 6.452020 42 H 11.904639 12.901133 12.745048 11.559494 10.443917 43 H 11.017384 12.176823 12.294163 11.268709 10.010352 44 H 7.000561 8.154988 8.480600 7.728973 6.503507 45 H 5.335885 6.428310 6.731717 6.032347 4.856134 46 H 6.466307 7.451893 7.321325 6.158937 4.928230 47 H 6.815231 7.969925 8.110015 7.133833 5.818976 48 H 7.846045 8.947726 8.940576 7.825813 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593569 5.534367 6.330490 7.105613 7.152848 33 H 3.019777 3.469969 3.845139 3.858317 3.447569 34 H 3.197827 3.606702 4.991609 5.875737 5.636250 35 H 2.754185 4.036332 4.995214 5.050260 4.094291 36 H 7.295971 8.321784 9.609457 10.027796 9.200223 37 H 8.305049 9.126329 10.494344 11.127865 10.472509 38 H 10.023815 10.615938 12.000467 12.818245 12.341269 39 H 8.158844 8.213209 9.504274 10.629233 10.594865 40 H 5.918601 6.168101 7.513227 8.512961 8.339945 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975959 4.909027 4.966075 4.040699 45 H 3.460738 4.470273 5.690245 6.117328 5.424887 46 H 3.333211 3.681693 4.778951 5.486060 5.257811 47 H 4.013779 4.746858 5.674723 6.000390 5.437287 48 H 2.671093 3.207127 3.963395 4.282214 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445913 0.000000 33 H 2.996474 4.159736 0.000000 34 H 4.437080 4.940159 4.869729 0.000000 35 H 2.818420 7.125875 4.747577 3.513628 0.000000 36 H 7.836501 8.765753 8.550631 5.269010 5.208830 37 H 9.093222 8.317890 9.210028 5.642236 6.802832 38 H 10.992904 9.038510 10.823462 7.017066 8.929192 39 H 9.444470 7.353302 9.433146 5.014692 8.076480 40 H 7.139845 6.469335 7.535055 2.781756 5.624278 41 H 3.366509 5.177416 4.032952 3.162783 4.519470 42 H 3.386875 7.870650 4.620462 6.928486 6.058378 43 H 2.134826 7.948875 3.989394 6.558165 4.566277 44 H 2.807690 5.157414 2.724675 3.622860 2.577265 45 H 4.108364 4.585925 3.808682 2.526592 3.065609 46 H 4.264083 7.361930 6.146338 2.675824 3.060785 47 H 4.441083 8.569714 6.762599 3.924968 2.517532 48 H 3.087268 7.838026 5.632242 3.766539 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338942 0.000000 38 H 4.728224 2.460337 0.000000 39 H 6.286949 4.955022 4.298851 0.000000 40 H 4.741846 4.295193 4.955271 2.475047 0.000000 41 H 8.230019 8.803024 10.088235 7.376082 5.490744 42 H 11.091924 12.211017 13.890063 11.609644 9.535634 43 H 9.704495 11.110607 13.083679 11.552931 9.254533 44 H 5.990885 6.998205 8.950581 8.256212 6.085200 45 H 4.823635 5.433639 7.239497 6.611055 4.565657 46 H 5.825022 6.905025 8.480405 6.379153 4.037512 47 H 5.396764 7.009159 8.906359 7.543266 5.144446 48 H 6.716260 8.127397 9.939378 8.087546 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962423 4.521261 0.000000 45 H 4.539023 7.172131 6.078911 1.773604 0.000000 46 H 3.520142 6.447652 6.092934 4.761680 4.400304 47 H 4.914613 6.921828 6.018963 4.921168 4.846925 48 H 3.562734 5.185056 4.589828 4.430090 4.751009 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329293 0.0729434 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5992944435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5568444823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000110 0.000022 -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000030 -0.000000002 0.000000191 2 9 0.000000440 0.000000646 0.000000566 3 9 0.000000260 0.000000756 -0.000000188 4 8 0.000000444 0.000000065 -0.000000757 5 7 -0.000000594 0.000001416 0.000000268 6 7 0.000001043 -0.000000518 0.000000453 7 7 0.000000533 0.000000061 0.000000657 8 7 -0.000000740 -0.000000265 0.000000022 9 7 -0.000000558 -0.000001945 -0.000000709 10 6 0.000000600 -0.000000615 0.000001022 11 6 0.000000338 -0.000000891 0.000000472 12 6 0.000000070 -0.000000658 0.000000189 13 6 -0.000000128 0.000001155 -0.000000043 14 6 -0.000000110 0.000000124 -0.000000087 15 6 -0.000000182 0.000001027 -0.000000007 16 6 0.000000329 0.000000274 -0.000000033 17 6 0.000000054 -0.000000189 -0.000000347 18 6 -0.000000205 -0.000000469 0.000000240 19 6 0.000000845 -0.000001559 -0.000001569 20 6 -0.000000011 -0.000000616 -0.000000439 21 6 -0.000000131 -0.000000790 -0.000000794 22 6 0.000000170 -0.000001440 -0.000000579 23 6 -0.000000824 -0.000001210 -0.000000351 24 6 0.000000009 -0.000001128 -0.000000709 25 6 -0.000000525 -0.000000556 -0.000000669 26 6 -0.000000240 0.000000603 0.000000449 27 6 0.000000166 0.000000603 -0.000000162 28 6 -0.000000712 0.000001020 0.000000739 29 6 0.000000019 0.000001154 0.000000310 30 6 0.000000210 0.000001089 0.000000581 31 6 -0.000000310 0.000000816 0.000000804 32 1 0.000000559 -0.000000528 0.000000477 33 1 0.000000421 0.000000542 0.000000973 34 1 -0.000000278 -0.000000075 -0.000000039 35 1 0.000000020 0.000000703 0.000000043 36 1 0.000000028 -0.000000385 -0.000000041 37 1 0.000000028 -0.000000933 -0.000000305 38 1 0.000000036 -0.000001458 -0.000000627 39 1 -0.000000331 -0.000001029 -0.000000877 40 1 -0.000000271 -0.000000472 -0.000000580 41 1 -0.000000140 0.000000467 -0.000000050 42 1 -0.000000054 0.000001355 0.000000568 43 1 0.000000143 0.000001316 0.000000774 44 1 0.000000289 0.000000451 0.000000616 45 1 0.000000415 -0.000000026 0.000000368 46 1 -0.000000381 0.000000481 -0.000000426 47 1 -0.000000439 0.000000727 -0.000000288 48 1 -0.000000331 0.000000906 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001159 RMS 0.000000221 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -6.44D-09 DEPred=-6.73D-09 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00096 0.00236 0.00301 0.00391 0.00582 Eigenvalues --- 0.00735 0.00816 0.01160 0.01329 0.01564 Eigenvalues --- 0.01607 0.01821 0.01906 0.01957 0.01973 Eigenvalues --- 0.02077 0.02110 0.02124 0.02155 0.02172 Eigenvalues --- 0.02182 0.02207 0.02222 0.02227 0.02241 Eigenvalues --- 0.02265 0.02288 0.02302 0.02392 0.02514 Eigenvalues --- 0.02600 0.02802 0.03044 0.03832 0.04393 Eigenvalues --- 0.04756 0.05054 0.05214 0.05408 0.05498 Eigenvalues --- 0.05624 0.06035 0.06275 0.06805 0.07724 Eigenvalues --- 0.07991 0.08460 0.08900 0.09419 0.12419 Eigenvalues --- 0.13276 0.14139 0.15082 0.15464 0.15587 Eigenvalues --- 0.15696 0.15754 0.15956 0.15998 0.16008 Eigenvalues --- 0.16022 0.16038 0.16067 0.16731 0.17348 Eigenvalues --- 0.18532 0.19063 0.19727 0.20214 0.20769 Eigenvalues --- 0.21896 0.22230 0.22329 0.22873 0.23212 Eigenvalues --- 0.23606 0.24129 0.24332 0.24496 0.24941 Eigenvalues --- 0.25113 0.25203 0.25971 0.26222 0.27372 Eigenvalues --- 0.27843 0.29586 0.30222 0.30357 0.31045 Eigenvalues --- 0.32312 0.33235 0.33806 0.34386 0.34554 Eigenvalues --- 0.34669 0.34762 0.35007 0.35375 0.35398 Eigenvalues --- 0.35483 0.35533 0.35564 0.35614 0.35655 Eigenvalues --- 0.36004 0.36048 0.36599 0.36984 0.37794 Eigenvalues --- 0.38511 0.39601 0.39931 0.41217 0.42845 Eigenvalues --- 0.43059 0.43838 0.45332 0.45421 0.46002 Eigenvalues --- 0.46242 0.46930 0.47338 0.48053 0.48311 Eigenvalues --- 0.48576 0.49617 0.50018 0.50853 0.51482 Eigenvalues --- 0.52925 0.53218 0.54274 0.55899 0.59653 Eigenvalues --- 0.63344 0.67508 1.27246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-2.41815873D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.34584 0.00717 0.14215 0.45692 0.04792 Iteration 1 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 0.00000 0.00000 -0.00001 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 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0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.608456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988512 7.925158 6.666752 2 9 0 -2.032104 10.800144 2.837356 3 9 0 2.387656 9.510126 -0.021441 4 8 0 1.075904 8.398701 4.442619 5 7 0 1.120318 11.153823 5.092954 6 7 0 2.125764 10.890945 5.957530 7 7 0 2.739739 12.499679 4.489659 8 7 0 -0.505164 7.357811 6.483473 9 7 0 3.779334 4.284764 11.994597 10 6 0 3.068356 11.722555 5.555584 11 6 0 1.508220 12.107756 4.225947 12 6 0 -0.107270 10.392689 5.135210 13 6 0 -0.066066 9.168026 4.179969 14 6 0 -1.360504 8.308936 4.362933 15 6 0 -1.357683 7.090952 3.428095 16 6 0 -1.491121 7.853084 5.792523 17 6 0 -2.205368 7.240711 8.035379 18 6 0 -0.886391 7.012518 7.763412 19 6 0 2.993028 4.750009 11.280884 20 6 0 0.113073 6.438028 8.683202 21 6 0 -0.104022 6.415768 10.065689 22 6 0 0.834645 5.860881 10.920552 23 6 0 2.016620 5.324467 10.398229 24 6 0 2.249148 5.351224 9.019375 25 6 0 1.301616 5.904925 8.172550 26 6 0 0.048613 9.657474 2.738922 27 6 0 1.174556 9.344556 1.979877 28 6 0 1.292239 9.826359 0.686069 29 6 0 0.322389 10.622756 0.099416 30 6 0 -0.806466 10.941921 0.845692 31 6 0 -0.921985 10.458221 2.137351 32 1 0 4.026158 11.775205 6.052887 33 1 0 0.868680 12.478488 3.437715 34 1 0 0.945593 7.984837 5.312596 35 1 0 -2.220465 8.939514 4.125048 36 1 0 -2.753219 7.027920 8.941050 37 1 0 -1.004613 6.851804 10.484439 38 1 0 0.662309 5.848869 11.990678 39 1 0 3.167258 4.937607 8.618004 40 1 0 1.476115 5.923225 7.103256 41 1 0 1.956081 8.733260 2.410536 42 1 0 0.450925 10.982968 -0.913991 43 1 0 -1.596978 11.561092 0.438661 44 1 0 -0.943560 11.046113 4.882731 45 1 0 -0.223668 10.055672 6.165875 46 1 0 -0.469844 6.482174 3.610063 47 1 0 -2.246586 6.478268 3.596309 48 1 0 -1.352110 7.411024 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883086 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657305 4.243054 4.783700 0.000000 5 N 5.457435 3.892373 5.519504 2.831185 0.000000 6 N 5.954386 5.199191 6.141933 3.099749 1.351857 7 N 7.647146 5.328133 5.423229 4.425899 2.190392 8 N 2.553916 5.241695 7.437390 2.783580 4.357229 9 N 9.351051 12.652195 13.176735 9.014732 10.093910 10 C 7.234678 5.852717 6.038328 4.031943 2.081426 11 C 6.608498 4.021433 5.055828 3.740445 1.346164 12 C 4.090952 3.025085 5.796087 2.419829 1.445020 13 C 4.033547 2.886472 4.877461 1.401765 2.486853 14 C 2.846976 2.997423 5.891884 2.439364 3.844579 15 C 3.720806 3.816008 5.637310 2.943096 5.041742 16 C 1.735411 4.208424 7.182818 2.951196 4.266601 17 C 1.718989 6.302303 9.547694 5.001561 5.918656 18 C 2.540568 6.318607 8.806893 4.098752 5.320586 19 C 8.194548 11.539031 12.278751 7.984371 9.099799 20 C 3.987162 7.602878 9.506962 4.770097 6.011917 21 C 4.706519 8.671162 10.841296 6.078089 6.976838 22 C 6.080508 9.897101 11.638558 6.961490 7.877673 23 C 6.763051 10.175558 11.235075 6.767950 7.932886 24 C 6.292301 9.286399 9.952487 5.622305 7.096562 25 C 4.975336 7.971270 9.017674 4.492466 6.088326 26 C 5.258602 2.375871 3.621110 2.354235 2.988157 27 C 6.427489 3.624454 2.346124 2.639976 3.601061 28 C 7.596576 4.077689 1.341831 4.024510 4.605688 29 C 7.833837 3.615442 2.349017 4.937370 5.084698 30 C 6.909915 2.342865 3.606158 4.790530 4.668687 31 C 5.585912 1.356201 4.063618 3.680686 3.659297 32 H 8.025290 6.927692 6.686758 4.764214 3.122738 33 H 6.785088 3.404675 4.804604 4.206832 2.134918 34 H 4.161068 4.787425 5.732190 0.972175 3.181390 35 H 2.842371 2.270588 6.225250 3.355500 4.123207 36 H 2.456182 7.211432 10.626203 6.064413 6.843625 37 H 4.434262 8.667352 11.355513 6.574574 7.217395 38 H 6.781125 10.749803 12.675670 7.977838 8.713833 39 H 7.115219 9.737483 9.805902 5.812639 7.433524 40 H 4.912349 7.368164 8.028578 3.656110 5.614896 41 H 6.573994 4.512183 2.589264 2.239643 3.708502 42 H 8.868348 4.502384 2.591687 5.980160 6.046542 43 H 7.344760 2.553844 4.505049 5.759922 5.404814 44 H 4.135810 2.330018 6.124309 3.358679 2.077350 45 H 3.526235 3.860533 6.737916 2.721039 2.040439 46 H 4.215357 4.656457 5.524638 2.599146 5.152852 47 H 3.474415 4.393247 6.614868 3.929790 5.952882 48 H 4.613709 3.486301 4.917010 3.333127 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436377 6.398711 0.000000 9 N 9.100665 11.175406 7.627125 0.000000 10 C 1.319702 1.359452 5.716818 9.863423 0.000000 11 C 2.204624 1.319010 5.631351 11.256513 2.085747 12 C 2.431236 3.600222 3.344640 9.973145 3.468408 13 C 3.306402 4.366733 2.962401 9.985078 4.271128 14 C 4.622075 5.864331 2.476477 10.042619 5.717518 15 C 5.742159 6.868050 3.183291 10.375384 6.750390 16 C 4.726276 6.417825 1.301852 8.886863 5.984795 17 C 6.033272 8.042572 2.304955 7.760779 7.351766 18 C 5.232255 7.346783 1.379421 6.863859 6.534445 19 C 8.173209 10.307390 6.484839 1.159360 9.022257 20 C 5.595417 7.824883 2.463133 5.389189 6.814831 21 C 6.471177 8.728864 3.725672 4.831389 7.652909 22 C 7.183322 9.437129 4.870683 3.508407 8.254184 23 C 7.121615 9.322970 5.081259 2.595484 8.092767 24 C 6.330769 8.476994 4.247755 3.511517 7.298137 25 C 5.517784 7.689127 2.868504 4.834465 6.619267 26 C 4.024357 4.287816 4.429084 11.333659 4.617033 27 C 4.372395 4.324766 5.201057 11.518724 4.693297 28 C 5.442096 4.869209 6.552426 12.836578 5.519269 29 C 6.135274 5.351696 7.218095 13.914595 6.206421 30 C 5.893340 5.317958 6.687392 13.771180 6.148717 31 C 4.906098 4.807195 5.354910 12.545090 5.404228 32 H 2.098214 2.150214 6.342842 9.564076 1.080494 33 H 3.232649 2.146601 6.114362 12.199559 3.145692 34 H 3.202219 4.927472 1.966930 8.146765 4.305310 35 H 5.104486 6.116481 3.317561 10.935909 6.145191 36 H 6.901365 8.940225 3.346978 7.715135 8.209246 37 H 6.826919 9.047433 4.063646 5.635284 8.037841 38 H 7.997694 10.237884 5.828310 3.487448 9.038787 39 H 6.603414 8.626178 4.888792 3.493168 7.444711 40 H 5.139356 7.188698 2.523418 5.649300 6.209891 41 H 4.155185 4.372960 4.953625 10.722294 4.479326 42 H 7.073284 6.061230 8.293271 14.918978 7.018072 43 H 6.690727 6.008215 7.443076 14.676149 6.926350 44 H 3.255767 3.979202 4.044519 10.890372 4.123805 45 H 2.502183 4.191020 2.731037 9.126960 3.740103 46 H 5.628947 6.876444 3.004076 9.653214 6.615550 47 H 6.645640 7.868857 3.484518 10.566666 7.719450 48 H 6.080906 6.860942 4.186639 11.334626 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335041 1.553700 0.000000 14 C 4.762286 2.551281 1.564315 0.000000 15 C 5.832519 3.921637 2.558872 1.535388 0.000000 16 C 5.436215 2.965922 2.521941 1.506183 2.487804 17 C 7.210453 4.769482 4.812000 3.916856 4.687010 18 C 6.649005 4.352014 4.261480 3.669978 4.361564 19 C 10.301127 8.900617 8.905051 8.915002 9.277662 20 C 7.345704 5.317532 5.269165 4.933199 5.495961 21 C 8.312679 6.334472 6.497544 6.138751 6.788608 22 C 9.181224 7.409093 7.562007 7.335804 7.902929 23 C 9.185234 7.609017 7.601137 7.532384 7.942868 24 C 8.317250 6.786443 6.583924 6.592428 6.877376 25 C 7.354826 5.599144 5.334706 5.232527 5.566721 26 C 3.216454 2.511382 1.526213 2.538026 3.006603 27 C 3.576511 3.563395 2.531938 3.630151 3.686231 28 C 4.216890 4.698321 3.806013 4.781104 4.692893 29 C 4.543091 5.059325 4.349488 5.134537 5.135795 30 C 4.259468 4.380696 3.848675 4.428380 4.669326 31 C 3.604039 3.107285 2.563101 3.124891 3.632403 32 H 3.128628 4.454066 5.201106 6.624733 7.603782 33 H 1.080631 2.860861 3.519069 4.817722 5.829436 34 H 4.300675 2.633958 1.925159 2.514953 3.107323 35 H 4.893978 2.756400 2.167180 1.092588 2.155763 36 H 8.136141 5.727751 5.871009 4.953767 5.687193 37 H 8.550326 6.477448 6.781747 6.302597 7.069218 38 H 10.009009 8.260507 8.517893 8.265966 8.884873 39 H 8.570508 7.253296 6.931594 7.069096 7.214370 40 H 6.821170 5.133850 4.631703 4.609490 4.785479 41 H 3.857916 3.799338 2.721946 3.871904 3.835835 42 H 5.366748 6.103511 5.432285 6.186893 6.105126 43 H 4.927944 5.063791 4.697642 5.102191 5.382948 44 H 2.751304 1.090912 2.188853 2.817121 4.234473 45 H 3.312673 1.090596 2.180958 2.755737 4.191777 46 H 5.994933 4.213035 2.775181 2.167291 1.091779 47 H 6.796039 4.718854 3.511428 2.173522 1.092624 48 H 5.799526 4.243882 2.822658 2.173364 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226354 1.365920 0.000000 19 C 7.736845 6.615151 5.704511 0.000000 20 C 3.596088 2.537547 1.474782 4.229835 0.000000 21 C 4.716977 3.036173 2.503736 3.720641 1.399606 22 C 5.972833 4.412463 3.775680 2.454077 2.420640 23 C 6.317489 5.203867 4.268401 1.436126 2.793711 24 C 5.537282 4.937724 3.764166 2.455451 2.420118 25 C 4.154423 3.755273 2.486268 3.722425 1.399142 26 C 3.866663 6.242886 5.754609 10.281922 6.760434 27 C 4.885344 7.247010 6.567738 10.532115 7.383036 28 C 6.141399 8.539976 7.921674 11.870642 8.765008 29 C 6.585694 8.989288 8.557558 12.909171 9.551814 30 C 5.872036 8.206551 7.956221 12.714919 9.086098 31 C 4.524482 6.840043 6.597477 11.468009 7.751224 32 H 6.774303 7.957626 7.052816 8.817748 7.121534 33 H 5.701591 7.617256 7.188098 11.214167 8.035747 34 H 2.487019 4.230346 3.210618 7.090597 3.800881 35 H 2.119610 4.263432 4.327905 9.794818 5.699088 36 H 3.490990 1.079658 2.207287 6.609316 2.937702 37 H 4.822170 2.755169 2.728332 4.586175 2.159835 38 H 6.860850 5.079880 4.649981 2.672743 3.404139 39 H 6.179307 5.874423 4.633319 2.675160 3.403463 40 H 3.774502 4.019694 2.683990 4.596742 2.149218 41 H 4.908741 7.154314 6.300307 9.778784 6.929005 42 H 7.651473 10.057415 9.635881 13.929359 10.624347 43 H 6.513399 8.760477 8.651384 13.601942 9.856091 44 H 3.364963 5.100239 4.956963 9.801735 6.065847 45 H 2.568506 3.917421 3.500302 8.041176 4.420145 46 H 2.772279 4.813610 4.207740 8.592635 5.106709 47 H 2.698926 4.504260 4.415914 9.460081 5.607682 48 H 3.440134 5.718221 5.414475 10.252822 6.540388 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412624 2.787744 2.408694 1.386187 0.000000 26 C 8.013331 9.053785 9.017371 7.926553 6.721306 27 C 8.694419 9.601416 9.366901 8.164312 7.084942 28 C 10.077647 10.985402 10.729297 9.507182 8.451339 29 C 10.826227 11.833632 11.705034 10.538839 9.401719 30 C 10.295040 11.402325 11.435758 10.363482 9.137735 31 C 8.936948 10.068064 10.160361 9.137821 7.880390 32 H 7.866672 8.298140 8.033196 7.295570 6.810014 33 H 9.035085 9.989330 10.047214 9.157429 8.112818 34 H 5.114252 5.997722 5.838521 4.730263 3.554170 35 H 6.792632 8.061672 8.388936 7.537089 6.164095 36 H 2.942412 4.260654 5.270340 5.276469 4.277079 37 H 1.084686 2.134243 3.386449 3.871061 3.400015 38 H 2.148073 1.083981 2.155238 3.405048 3.871687 39 H 3.870662 3.405179 2.154722 1.084022 2.148197 40 H 3.393442 3.871320 3.392271 2.143893 1.083593 41 H 8.259307 9.051438 8.684858 7.429725 6.452023 42 H 11.904649 12.901140 12.745052 11.559494 10.443918 43 H 11.017393 12.176832 12.294168 11.268709 10.010351 44 H 7.000569 8.154993 8.480601 7.728969 6.503502 45 H 5.335894 6.428316 6.731716 6.032339 4.856124 46 H 6.466324 7.451908 7.321337 6.158947 4.928243 47 H 6.815231 7.969924 8.110012 7.133828 5.818973 48 H 7.846054 8.947734 8.940584 7.825820 6.543767 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593569 5.534356 6.330486 7.105622 7.152867 33 H 3.019758 3.469925 3.845094 3.858292 3.447570 34 H 3.197825 3.606699 4.991605 5.875734 5.636248 35 H 2.754183 4.036332 4.995214 5.050259 4.094288 36 H 7.295972 8.321788 9.609460 10.027797 9.200221 37 H 8.305065 9.126344 10.494359 11.127880 10.472524 38 H 10.023826 10.615948 12.000476 12.818255 12.341280 39 H 8.158842 8.213209 9.504272 10.629231 10.594862 40 H 5.918597 6.168100 7.513226 8.512958 8.339940 41 H 2.144864 1.081634 2.146937 3.403002 3.867633 42 H 3.906733 3.403308 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740190 3.975961 4.909030 4.966081 4.040710 45 H 3.460738 4.470268 5.690241 6.117327 5.424891 46 H 3.333199 3.681683 4.778939 5.486046 5.257795 47 H 4.013777 4.746859 5.674724 6.000390 5.437282 48 H 2.671089 3.207132 3.963398 4.282210 3.889802 31 32 33 34 35 31 C 0.000000 32 H 6.445928 0.000000 33 H 2.996482 4.159735 0.000000 34 H 4.437078 4.940121 4.869701 0.000000 35 H 2.818414 7.125868 4.747586 3.513631 0.000000 36 H 7.836499 8.765737 8.550645 5.269021 5.208829 37 H 9.093237 8.317883 9.210054 5.642254 6.802844 38 H 10.992914 9.038489 10.823474 7.017078 8.929200 39 H 9.444467 7.353250 9.433119 5.014691 8.076476 40 H 7.139839 6.469286 7.535027 2.781755 5.624272 41 H 3.366509 5.177390 4.032898 3.162779 4.519471 42 H 3.386876 7.870662 4.620438 6.928482 6.058377 43 H 2.134827 7.948902 3.989413 6.558164 4.566273 44 H 2.807703 5.157415 2.724698 3.622857 2.577272 45 H 4.108370 4.585911 3.808690 2.526582 3.065613 46 H 4.264067 7.361902 6.146310 2.675832 3.060784 47 H 4.441076 8.569693 6.762593 3.924972 2.517534 48 H 3.087253 7.838014 5.632225 3.766548 2.474362 36 37 38 39 40 36 H 0.000000 37 H 2.338951 0.000000 38 H 4.728237 2.460338 0.000000 39 H 6.286956 4.955021 4.298849 0.000000 40 H 4.741847 4.295192 4.955270 2.475049 0.000000 41 H 8.230024 8.803038 10.088244 7.376082 5.490745 42 H 11.091924 12.211032 13.890073 11.609642 9.535631 43 H 9.704492 11.110623 13.083691 11.552928 9.254528 44 H 5.990885 6.998220 8.950590 8.256205 6.085190 45 H 4.823641 5.433658 7.239507 6.611044 4.565640 46 H 5.825037 6.905045 8.480421 6.379159 4.037521 47 H 5.396763 7.009163 8.906360 7.543259 5.144440 48 H 6.716261 8.127408 9.939387 8.087552 5.699668 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457460 5.962429 4.521274 0.000000 45 H 4.539014 7.172131 6.078919 1.773605 0.000000 46 H 3.520137 6.447638 6.092916 4.761683 4.400303 47 H 4.914617 6.921827 6.018956 4.921175 4.846926 48 H 3.562746 5.185053 4.589811 4.430094 4.751008 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329296 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5997235104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5572735101 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2862 882. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3246 383. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 -0.000000533 0.000000333 0.000000416 2 9 0.000000639 0.000001139 0.000000647 3 9 0.000000222 0.000000858 -0.000000092 4 8 0.000000589 0.000000306 0.000000033 5 7 0.000000150 -0.000000789 -0.000000791 6 7 0.000000672 0.000000483 0.000001062 7 7 0.000000758 -0.000000936 0.000000632 8 7 0.000001067 -0.000000998 0.000000295 9 7 0.000000378 -0.000001425 -0.000000291 10 6 0.000001546 -0.000000017 0.000000534 11 6 -0.000000490 0.000001147 0.000001604 12 6 0.000000313 -0.000000415 -0.000000126 13 6 -0.000000145 -0.000000247 0.000000725 14 6 -0.000000060 0.000000529 -0.000000157 15 6 -0.000000773 0.000000547 -0.000000459 16 6 -0.000000697 0.000000724 0.000000709 17 6 0.000000653 -0.000000577 -0.000000611 18 6 -0.000000346 0.000000199 -0.000000362 19 6 -0.000001822 -0.000001918 -0.000003093 20 6 -0.000000518 -0.000000634 -0.000000616 21 6 -0.000000155 -0.000000405 -0.000000448 22 6 0.000000274 -0.000001687 -0.000000506 23 6 0.000000275 -0.000001114 0.000000237 24 6 0.000000109 -0.000000794 -0.000000778 25 6 0.000000027 -0.000001385 -0.000000944 26 6 -0.000000364 0.000000970 0.000000192 27 6 0.000000331 0.000000509 0.000000154 28 6 -0.000000366 0.000000841 0.000000212 29 6 -0.000000364 0.000001298 0.000000348 30 6 -0.000000047 0.000001004 0.000000840 31 6 -0.000000322 0.000000999 0.000000079 32 1 0.000000374 -0.000000621 0.000000455 33 1 0.000000462 0.000000432 0.000000961 34 1 -0.000000354 -0.000000136 -0.000000296 35 1 -0.000000089 0.000000421 0.000000342 36 1 -0.000000080 -0.000000341 0.000000134 37 1 -0.000000039 -0.000000867 -0.000000322 38 1 -0.000000162 -0.000001287 -0.000000598 39 1 -0.000000367 -0.000000989 -0.000001084 40 1 -0.000000116 -0.000000468 -0.000000455 41 1 -0.000000118 0.000000389 -0.000000049 42 1 -0.000000043 0.000001430 0.000000492 43 1 0.000000212 0.000001356 0.000000841 44 1 0.000000271 0.000000221 0.000000370 45 1 -0.000000172 -0.000000197 0.000000516 46 1 -0.000000226 0.000000439 -0.000000226 47 1 -0.000000221 0.000000900 -0.000000357 48 1 -0.000000333 0.000000776 -0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003093 RMS 0.000000723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001596 RMS 0.000000330 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -1.64D-11 DEPred=-4.61D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00171 0.00233 0.00367 0.00415 0.00743 Eigenvalues --- 0.00750 0.00900 0.01196 0.01403 0.01435 Eigenvalues --- 0.01693 0.01806 0.01890 0.01987 0.02056 Eigenvalues --- 0.02081 0.02138 0.02156 0.02171 0.02177 Eigenvalues --- 0.02207 0.02223 0.02227 0.02240 0.02244 Eigenvalues --- 0.02272 0.02298 0.02327 0.02387 0.02523 Eigenvalues --- 0.02682 0.02856 0.03450 0.04208 0.04383 Eigenvalues --- 0.04873 0.05107 0.05307 0.05416 0.05463 Eigenvalues --- 0.05621 0.05699 0.06116 0.06765 0.07814 Eigenvalues --- 0.08017 0.08320 0.08592 0.09394 0.12083 Eigenvalues --- 0.13239 0.14234 0.14897 0.15478 0.15515 Eigenvalues --- 0.15715 0.15859 0.15959 0.15998 0.16004 Eigenvalues --- 0.16019 0.16039 0.16065 0.16979 0.17292 Eigenvalues --- 0.18513 0.18877 0.20334 0.20808 0.21557 Eigenvalues --- 0.22161 0.22293 0.22738 0.22993 0.23338 Eigenvalues --- 0.23920 0.24224 0.24298 0.24527 0.24902 Eigenvalues --- 0.25051 0.25389 0.25754 0.26138 0.27562 Eigenvalues --- 0.28502 0.29484 0.29870 0.30556 0.31179 Eigenvalues --- 0.32166 0.33156 0.33880 0.34399 0.34573 Eigenvalues --- 0.34670 0.34811 0.34936 0.35330 0.35399 Eigenvalues --- 0.35493 0.35542 0.35548 0.35617 0.35656 Eigenvalues --- 0.35848 0.36068 0.36500 0.36932 0.38102 Eigenvalues --- 0.38999 0.39421 0.40124 0.40941 0.42849 Eigenvalues --- 0.42958 0.43727 0.45055 0.45547 0.45975 Eigenvalues --- 0.46301 0.46889 0.47446 0.48059 0.48199 Eigenvalues --- 0.48565 0.49389 0.49938 0.50558 0.50932 Eigenvalues --- 0.52849 0.53093 0.54021 0.55653 0.59532 Eigenvalues --- 0.63208 0.67441 1.27338 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-6.14941466D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14019 0.32525 0.00544 0.26025 0.26887 Iteration 1 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.229237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925177 6.666759 2 9 0 -2.032097 10.800152 2.837365 3 9 0 2.387645 9.510129 -0.021457 4 8 0 1.075914 8.398700 4.442613 5 7 0 1.120322 11.153824 5.092952 6 7 0 2.125769 10.890957 5.957532 7 7 0 2.739734 12.499695 4.489661 8 7 0 -0.505158 7.357805 6.483471 9 7 0 3.779314 4.284761 11.994614 10 6 0 3.068356 11.722573 5.555587 11 6 0 1.508216 12.107766 4.225952 12 6 0 -0.107263 10.392686 5.135205 13 6 0 -0.066059 9.168023 4.179965 14 6 0 -1.360497 8.308932 4.362933 15 6 0 -1.357675 7.090942 3.428102 16 6 0 -1.491114 7.853088 5.792525 17 6 0 -2.205358 7.240724 8.035383 18 6 0 -0.886384 7.012520 7.763411 19 6 0 2.993013 4.749996 11.280889 20 6 0 0.113075 6.438024 8.683201 21 6 0 -0.104024 6.415766 10.065687 22 6 0 0.834636 5.860872 10.920551 23 6 0 2.016611 5.324456 10.398231 24 6 0 2.249146 5.351215 9.019379 25 6 0 1.301617 5.904916 8.172551 26 6 0 0.048613 9.657473 2.738917 27 6 0 1.174553 9.344554 1.979866 28 6 0 1.292229 9.826359 0.686057 29 6 0 0.322376 10.622757 0.099410 30 6 0 -0.806475 10.941922 0.845693 31 6 0 -0.921986 10.458222 2.137352 32 1 0 4.026157 11.775229 6.052892 33 1 0 0.868675 12.478497 3.437721 34 1 0 0.945601 7.984829 5.312585 35 1 0 -2.220458 8.939507 4.125043 36 1 0 -2.753206 7.027940 8.941058 37 1 0 -1.004615 6.851806 10.484433 38 1 0 0.662295 5.848860 11.990677 39 1 0 3.167256 4.937598 8.618010 40 1 0 1.476121 5.923219 7.103258 41 1 0 1.956080 8.733258 2.410521 42 1 0 0.450908 10.982972 -0.913996 43 1 0 -1.596987 11.561097 0.438668 44 1 0 -0.943553 11.046107 4.882720 45 1 0 -0.223668 10.055672 6.165871 46 1 0 -0.469842 6.482158 3.610086 47 1 0 -2.246584 6.478266 3.596311 48 1 0 -1.352088 7.411005 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657309 4.243056 4.783705 0.000000 5 N 5.457423 3.892364 5.519513 2.831187 0.000000 6 N 5.954378 5.199186 6.141952 3.099761 1.351858 7 N 7.647133 5.328123 5.423252 4.425908 2.190393 8 N 2.553919 5.241697 7.437399 2.783587 4.357235 9 N 9.351043 12.652195 13.176767 9.014743 10.093919 10 C 7.234670 5.852710 6.038353 4.031955 2.081428 11 C 6.608484 4.021423 5.055848 3.740454 1.346163 12 C 4.090940 3.025076 5.796089 2.419829 1.445020 13 C 4.033545 2.886473 4.877463 1.401765 2.486856 14 C 2.846978 2.997429 5.891886 2.439366 3.844581 15 C 3.720812 3.816027 5.637317 2.943097 5.041746 16 C 1.735411 4.208423 7.182823 2.951202 4.266598 17 C 1.718988 6.302296 9.547698 5.001565 5.918649 18 C 2.540568 6.318603 8.806901 4.098758 5.320585 19 C 8.194540 11.539030 12.278777 7.984380 9.099810 20 C 3.987159 7.602876 9.506975 4.770105 6.011922 21 C 4.706510 8.671156 10.841309 6.078096 6.976841 22 C 6.080501 9.897098 11.638577 6.961500 7.877682 23 C 6.763046 10.175558 11.235098 6.767960 7.932897 24 C 6.292301 9.286401 9.952511 5.622315 7.096573 25 C 4.975338 7.971273 9.017693 4.492476 6.088336 26 C 5.258599 2.375871 3.621111 2.354237 2.988161 27 C 6.427490 3.624455 2.346125 2.639979 3.601070 28 C 7.596575 4.077689 1.341832 4.024514 4.605697 29 C 7.833832 3.615441 2.349018 4.937374 5.084704 30 C 6.909907 2.342863 3.606158 4.790532 4.668689 31 C 5.585905 1.356201 4.063618 3.680688 3.659298 32 H 8.025284 6.927686 6.686787 4.764229 3.122740 33 H 6.785073 3.404665 4.804622 4.206839 2.134918 34 H 4.161070 4.787425 5.732193 0.972175 3.181399 35 H 2.842371 2.270594 6.225246 3.355502 4.123210 36 H 2.456182 7.211424 10.626207 6.064417 6.843614 37 H 4.434249 8.667341 11.355520 6.574578 7.217395 38 H 6.781114 10.749798 12.675689 7.977846 8.713842 39 H 7.115221 9.737488 9.805928 5.812649 7.433535 40 H 4.912355 7.368169 8.028597 3.656119 5.614905 41 H 6.573998 4.512184 2.589265 2.239647 3.708513 42 H 8.868343 4.502383 2.591687 5.980163 6.046547 43 H 7.344750 2.553841 4.505050 5.759924 5.404813 44 H 4.135797 2.329999 6.124301 3.358676 2.077350 45 H 3.526216 3.860520 6.737923 2.721045 2.040442 46 H 4.215353 4.656481 5.524667 2.599154 5.152862 47 H 3.474427 4.393257 6.614871 3.929796 5.952885 48 H 4.613720 3.486331 4.917004 3.333116 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436390 6.398721 0.000000 9 N 9.100681 11.175427 7.627122 0.000000 10 C 1.319702 1.359452 5.716832 9.863446 0.000000 11 C 2.204623 1.319010 5.631359 11.256527 2.085748 12 C 2.431240 3.600223 3.344644 9.973150 3.468412 13 C 3.306411 4.366740 2.962404 9.985083 4.271138 14 C 4.622083 5.864337 2.476476 10.042618 5.717526 15 C 5.742169 6.868062 3.183281 10.375376 6.750403 16 C 4.726279 6.417825 1.301853 8.886860 5.984799 17 C 6.033269 8.042565 2.304955 7.760769 7.351763 18 C 5.232260 7.346786 1.379421 6.863854 6.534452 19 C 8.173227 10.307412 6.484835 1.159361 9.022282 20 C 5.595429 7.824894 2.463132 5.389184 6.814845 21 C 6.471186 8.728872 3.725670 4.831383 7.652920 22 C 7.183338 9.437145 4.870681 3.508399 8.254203 23 C 7.121633 9.322990 5.081257 2.595482 8.092790 24 C 6.330788 8.477015 4.247755 3.511519 7.298161 25 C 5.517802 7.689145 2.868503 4.834465 6.619289 26 C 4.024368 4.287827 4.429088 11.333671 4.617046 27 C 4.372413 4.324786 5.201064 11.518745 4.693319 28 C 5.442114 4.869230 6.552432 12.836603 5.519292 29 C 6.135287 5.351712 7.218100 13.914615 6.206438 30 C 5.893348 5.317966 6.687394 13.771191 6.148726 31 C 4.906103 4.807199 5.354913 12.545098 5.404235 32 H 2.098215 2.150215 6.342859 9.564105 1.080494 33 H 3.232648 2.146600 6.114368 12.199572 3.145692 34 H 3.202239 4.927487 1.966935 8.146775 4.305330 35 H 5.104495 6.116485 3.317562 10.935907 6.145199 36 H 6.901357 8.940213 3.346978 7.715119 8.209237 37 H 6.826923 9.047435 4.063642 5.635277 8.037847 38 H 7.997708 10.237899 5.828308 3.487439 9.038805 39 H 6.603433 8.626201 4.888791 3.493175 7.444736 40 H 5.139373 7.188716 2.523418 5.649302 6.209911 41 H 4.155207 4.372984 4.953634 10.722320 4.479353 42 H 7.073297 6.061245 8.293276 14.919000 7.018088 43 H 6.690729 6.008216 7.443077 14.676156 6.926353 44 H 3.255769 3.979198 4.044524 10.890377 4.123806 45 H 2.502192 4.191023 2.731042 9.126967 3.740111 46 H 5.628962 6.876466 3.004055 9.653197 6.615570 47 H 6.645651 7.868866 3.484515 10.566665 7.719463 48 H 6.080912 6.860950 4.186628 11.334613 6.941938 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335048 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832531 3.921638 2.558874 1.535388 0.000000 16 C 5.436213 2.965918 2.521941 1.506184 2.487804 17 C 7.210443 4.769475 4.811998 3.916854 4.687007 18 C 6.649005 4.352013 4.261480 3.669976 4.361555 19 C 10.301142 8.900622 8.905055 8.914998 9.277648 20 C 7.345711 5.317534 5.269167 4.933197 5.495950 21 C 8.312682 6.334473 6.497544 6.138746 6.788595 22 C 9.181234 7.409098 7.562010 7.335801 7.902916 23 C 9.185248 7.609023 7.601142 7.532382 7.942857 24 C 8.317265 6.786449 6.583929 6.592428 6.877367 25 C 7.354840 5.599151 5.334711 5.232527 5.566712 26 C 3.216465 2.511381 1.526214 2.538027 3.006610 27 C 3.576531 3.563397 2.531939 3.630151 3.686236 28 C 4.216910 4.698322 3.806015 4.781104 4.692900 29 C 4.543107 5.059324 4.349490 5.134537 5.135804 30 C 4.259476 4.380694 3.848676 4.428381 4.669337 31 C 3.604043 3.107281 2.563103 3.124892 3.632415 32 H 3.128629 4.454070 5.201116 6.624743 7.603796 33 H 1.080631 2.860859 3.519075 4.817727 5.829449 34 H 4.300688 2.633963 1.925158 2.514949 3.107312 35 H 4.893982 2.756402 2.167181 1.092588 2.155763 36 H 8.136127 5.727743 5.871006 4.953767 5.687192 37 H 8.550323 6.477446 6.781745 6.302590 7.069203 38 H 10.009018 8.260512 8.517896 8.265961 8.884859 39 H 8.570525 7.253302 6.931599 7.069096 7.214363 40 H 6.821183 5.133855 4.631707 4.609492 4.785472 41 H 3.857937 3.799341 2.721948 3.871905 3.835837 42 H 5.366762 6.103510 5.432287 6.186894 6.105136 43 H 4.927946 5.063786 4.697643 5.102191 5.382961 44 H 2.751297 1.090912 2.188849 2.817117 4.234471 45 H 3.312672 1.090596 2.180959 2.755733 4.191774 46 H 5.994954 4.213037 2.775189 2.167290 1.091779 47 H 6.796046 4.718853 3.511429 2.173522 1.092624 48 H 5.799536 4.243881 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615141 5.704506 0.000000 20 C 3.596086 2.537543 1.474780 4.229830 0.000000 21 C 4.716972 3.036164 2.503732 3.720637 1.399605 22 C 5.972829 4.412454 3.775677 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537282 4.937722 3.764165 2.455449 2.420117 25 C 4.154424 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242885 5.754610 10.281930 6.760438 27 C 4.885348 7.247012 6.567743 10.532131 7.383045 28 C 6.141402 8.539977 7.921678 11.870660 8.765017 29 C 6.585695 8.989285 8.557560 12.909186 9.551820 30 C 5.872034 8.206545 7.956219 12.714927 9.086100 31 C 4.524481 6.840037 6.597475 11.468014 7.751225 32 H 6.774309 7.957625 7.052825 8.817780 7.121552 33 H 5.701588 7.617246 7.188097 11.214179 8.035752 34 H 2.487021 4.230350 3.210623 7.090606 3.800889 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207286 6.609302 2.937696 37 H 4.822162 2.755157 2.728327 4.586172 2.159834 38 H 6.860844 5.079869 4.649977 2.672741 3.404138 39 H 6.179309 5.874421 4.633319 2.675160 3.403461 40 H 3.774506 4.019697 2.683992 4.596739 2.149218 41 H 4.908747 7.154320 6.300316 9.778805 6.929017 42 H 7.651474 10.057413 9.635883 13.929376 10.624353 43 H 6.513396 8.760469 8.651380 13.601946 9.856090 44 H 3.364958 5.100233 4.956963 9.801741 6.065851 45 H 2.568497 3.917410 3.500300 8.041184 4.420150 46 H 2.772271 4.813594 4.207719 8.592611 5.106685 47 H 2.698931 4.504264 4.415914 9.460075 5.607678 48 H 3.440136 5.718220 5.414467 10.252804 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386186 0.000000 26 C 8.013334 9.053792 9.017380 7.926563 6.721315 27 C 8.694427 9.601429 9.366917 8.164328 7.084956 28 C 10.077655 10.985415 10.729314 9.507200 8.451354 29 C 10.826231 11.833641 11.705048 10.538854 9.401731 30 C 10.295039 11.402328 11.435765 10.363492 9.137742 31 C 8.936947 10.068066 10.160366 9.137828 7.880396 32 H 7.866688 8.298165 8.033226 7.295600 6.810040 33 H 9.035086 9.989338 10.047226 9.157442 8.112830 34 H 5.114259 5.997732 5.838531 4.730272 3.554179 35 H 6.792629 8.061670 8.388935 7.537089 6.164095 36 H 2.942399 4.260640 5.270329 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143893 1.083593 41 H 8.259320 9.051456 8.684878 7.429745 6.452040 42 H 11.904653 12.901150 12.745067 11.559511 10.443931 43 H 11.017389 12.176832 12.294172 11.268716 10.010356 44 H 7.000573 8.155000 8.480609 7.728976 6.503509 45 H 5.335897 6.428323 6.731725 6.032349 4.856133 46 H 6.466298 7.451884 7.321314 6.158927 4.928221 47 H 6.815225 7.969918 8.110008 7.133827 5.818972 48 H 7.846041 8.947720 8.940569 7.825805 6.543752 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593583 5.534381 6.330511 7.105641 7.152877 33 H 3.019769 3.469942 3.845113 3.858307 3.447578 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754180 4.036329 4.995209 5.050254 4.094284 36 H 7.295970 8.321790 9.609460 10.027794 9.200215 37 H 8.305063 9.126348 10.494362 11.127879 10.472518 38 H 10.023831 10.615961 12.000489 12.818263 12.341282 39 H 8.158853 8.213227 9.504293 10.629249 10.594874 40 H 5.918606 6.168114 7.513240 8.512971 8.339949 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740181 3.975955 4.909021 4.966071 4.040697 45 H 3.460738 4.470273 5.690245 6.117328 5.424887 46 H 3.333220 3.681707 4.778966 5.486075 5.257822 47 H 4.013778 4.746860 5.674725 6.000390 5.437283 48 H 2.671091 3.207124 3.963395 4.282216 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445936 0.000000 33 H 2.996487 4.159735 0.000000 34 H 4.437078 4.940144 4.869711 0.000000 35 H 2.818412 7.125877 4.747589 3.513630 0.000000 36 H 7.836493 8.765730 8.550632 5.269025 5.208829 37 H 9.093230 8.317892 9.210050 5.642259 6.802838 38 H 10.992915 9.038513 10.823480 7.017088 8.929196 39 H 9.444476 7.353282 9.433135 5.014699 8.076478 40 H 7.139846 6.469311 7.535040 2.781761 5.624274 41 H 3.366510 5.177420 4.032915 3.162782 4.519469 42 H 3.386875 7.870680 4.620451 6.928485 6.058372 43 H 2.134826 7.948906 3.989415 6.558164 4.566269 44 H 2.807690 5.157416 2.724689 3.622860 2.577271 45 H 4.108365 4.585920 3.808687 2.526594 3.065611 46 H 4.264091 7.361924 6.146334 2.675818 3.060784 47 H 4.441078 8.569708 6.762600 3.924968 2.517528 48 H 3.087269 7.838022 5.632239 3.766528 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286952 4.955021 4.298850 0.000000 40 H 4.741849 4.295192 4.955271 2.475047 0.000000 41 H 8.230030 8.803047 10.088261 7.376104 5.490761 42 H 11.091921 12.211031 13.890082 11.609662 9.535645 43 H 9.704482 11.110613 13.083688 11.552938 9.254535 44 H 5.990878 6.998220 8.950596 8.256212 6.085195 45 H 4.823628 5.433656 7.239514 6.611054 4.565648 46 H 5.825023 6.905018 8.480395 6.379142 4.037504 47 H 5.396770 7.009154 8.906352 7.543261 5.144442 48 H 6.716263 8.127395 9.939372 8.087536 5.699653 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457456 5.962418 4.521260 0.000000 45 H 4.539023 7.172130 6.078911 1.773604 0.000000 46 H 3.520157 6.447668 6.092944 4.761684 4.400300 47 H 4.914618 6.921829 6.018958 4.921170 4.846922 48 H 3.562729 5.185061 4.589833 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986575167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562075716 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000022 0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3276 3017. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2371 79. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000155 0.000000153 -0.000000040 2 9 0.000000197 0.000000774 0.000000646 3 9 -0.000000189 0.000000833 0.000000066 4 8 -0.000000019 0.000000107 -0.000000039 5 7 0.000000502 0.000000120 0.000000734 6 7 0.000000266 -0.000000293 0.000000349 7 7 0.000000533 -0.000000033 0.000000820 8 7 -0.000000310 0.000000323 -0.000000294 9 7 -0.000000224 -0.000001794 -0.000001319 10 6 0.000000379 -0.000000627 0.000000434 11 6 0.000000357 0.000000031 0.000000517 12 6 0.000000085 0.000000242 0.000000506 13 6 -0.000000006 0.000000213 -0.000000068 14 6 -0.000000068 0.000000535 0.000000210 15 6 -0.000000265 0.000000698 -0.000000225 16 6 -0.000000086 -0.000000045 -0.000000083 17 6 -0.000000170 -0.000000252 0.000000031 18 6 -0.000000020 -0.000000483 -0.000000318 19 6 0.000000151 -0.000001882 -0.000000563 20 6 -0.000000019 -0.000000659 -0.000000434 21 6 -0.000000072 -0.000001000 -0.000000238 22 6 -0.000000260 -0.000001048 -0.000000552 23 6 -0.000000203 -0.000001119 -0.000000921 24 6 -0.000000186 -0.000001095 -0.000000925 25 6 -0.000000136 -0.000000685 -0.000000646 26 6 -0.000000027 0.000000669 0.000000202 27 6 -0.000000162 0.000000691 0.000000209 28 6 -0.000000004 0.000000936 0.000000274 29 6 0.000000000 0.000001146 0.000000428 30 6 -0.000000004 0.000001173 0.000000717 31 6 0.000000173 0.000000880 0.000000537 32 1 0.000000459 -0.000000647 0.000000457 33 1 0.000000347 0.000000393 0.000000741 34 1 -0.000000116 -0.000000096 -0.000000114 35 1 0.000000046 0.000000650 0.000000202 36 1 -0.000000062 -0.000000345 -0.000000146 37 1 0.000000077 -0.000000927 -0.000000256 38 1 0.000000023 -0.000001439 -0.000000541 39 1 -0.000000263 -0.000001070 -0.000000945 40 1 -0.000000228 -0.000000549 -0.000000595 41 1 -0.000000177 0.000000464 -0.000000101 42 1 -0.000000044 0.000001357 0.000000465 43 1 0.000000094 0.000001330 0.000000724 44 1 0.000000298 0.000000356 0.000000639 45 1 0.000000257 -0.000000147 0.000000310 46 1 -0.000000391 0.000000522 -0.000000423 47 1 -0.000000336 0.000000763 -0.000000277 48 1 -0.000000350 0.000000878 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000716 RMS 0.000000101 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -2.11D-10 DEPred=-9.23D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00009 0.00181 0.00242 0.00345 0.00427 Eigenvalues --- 0.00546 0.00888 0.00998 0.01274 0.01525 Eigenvalues --- 0.01585 0.01720 0.01830 0.01911 0.02057 Eigenvalues --- 0.02098 0.02143 0.02151 0.02167 0.02180 Eigenvalues --- 0.02208 0.02210 0.02229 0.02240 0.02258 Eigenvalues --- 0.02271 0.02305 0.02331 0.02355 0.02516 Eigenvalues --- 0.02641 0.02755 0.03338 0.04227 0.04407 Eigenvalues --- 0.04737 0.04922 0.05063 0.05434 0.05448 Eigenvalues --- 0.05626 0.05959 0.06073 0.06804 0.06894 Eigenvalues --- 0.07648 0.08241 0.08998 0.09232 0.12218 Eigenvalues --- 0.12712 0.13794 0.14567 0.15368 0.15588 Eigenvalues --- 0.15710 0.15798 0.15929 0.15982 0.16002 Eigenvalues --- 0.16027 0.16056 0.16062 0.16818 0.17066 Eigenvalues --- 0.18074 0.18545 0.19148 0.20822 0.21713 Eigenvalues --- 0.21940 0.22214 0.22571 0.22854 0.23021 Eigenvalues --- 0.23889 0.24211 0.24414 0.24494 0.24843 Eigenvalues --- 0.25080 0.25256 0.25766 0.26753 0.27691 Eigenvalues --- 0.28566 0.28889 0.29700 0.30307 0.31072 Eigenvalues --- 0.32154 0.33310 0.34343 0.34527 0.34640 Eigenvalues --- 0.34681 0.34877 0.35017 0.35192 0.35381 Eigenvalues --- 0.35447 0.35505 0.35557 0.35634 0.35741 Eigenvalues --- 0.35834 0.36291 0.36386 0.36722 0.38675 Eigenvalues --- 0.38963 0.40371 0.41353 0.42060 0.42813 Eigenvalues --- 0.43384 0.44030 0.44408 0.45455 0.46021 Eigenvalues --- 0.46071 0.47020 0.47454 0.47978 0.48271 Eigenvalues --- 0.48999 0.49470 0.50102 0.50519 0.52189 Eigenvalues --- 0.53038 0.53571 0.54451 0.56810 0.60191 Eigenvalues --- 0.63570 0.67128 1.27566 Eigenvalue 1 is 9.10D-05 Eigenvector: D73 D50 D6 D52 D34 1 0.22089 -0.19627 0.18535 -0.18222 -0.18205 D35 D5 D7 D33 D48 1 -0.18031 0.17304 0.17192 -0.16353 -0.16306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-4.95149622D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.39891 0.12139 0.35135 0.00938 0.11897 Iteration 1 RMS(Cart)= 0.00008072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 -0.00001 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00002 -0.00002 2.73068 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93608 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 -0.00001 -0.00001 2.10681 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 0.00001 0.00001 1.78504 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01127 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00001 0.00001 2.14995 A12 1.92926 0.00000 0.00000 0.00000 -0.00001 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95484 0.00000 0.00000 0.00001 0.00001 1.95485 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89862 A21 1.91665 0.00000 0.00000 0.00002 0.00002 1.91667 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 -0.00001 -0.00001 1.86680 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00001 0.00001 1.92729 A29 1.88481 0.00000 0.00000 -0.00001 -0.00001 1.88480 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 -0.00001 -0.00001 1.92020 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 -0.00001 -0.00001 1.98438 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00001 0.00001 2.15703 A42 1.92615 0.00000 0.00000 -0.00001 -0.00001 1.92614 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00001 0.00001 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 -0.00001 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00001 0.00001 2.11429 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08491 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 -0.00001 0.00000 3.14010 A85 3.14382 0.00000 0.00000 0.00001 0.00001 3.14383 D1 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D2 3.12912 0.00000 0.00000 0.00004 0.00004 3.12916 D3 0.00840 0.00000 0.00000 -0.00001 -0.00001 0.00838 D4 -3.11024 0.00000 0.00000 -0.00001 -0.00001 -3.11025 D5 1.21050 0.00000 0.00000 -0.00007 -0.00007 1.21044 D6 -0.90691 0.00000 0.00000 -0.00007 -0.00007 -0.90698 D7 -3.00544 0.00000 0.00000 -0.00007 -0.00007 -3.00550 D8 0.00667 0.00000 0.00000 0.00001 0.00001 0.00668 D9 3.08190 0.00000 0.00000 -0.00002 -0.00002 3.08188 D10 -0.00844 0.00000 0.00000 -0.00001 -0.00001 -0.00845 D11 3.13698 0.00000 0.00000 0.00002 0.00002 3.13700 D12 -3.07602 0.00000 0.00000 0.00003 0.00003 -3.07599 D13 0.06940 0.00000 -0.00001 0.00006 0.00006 0.06946 D14 -1.60701 0.00000 0.00000 0.00005 0.00005 -1.60696 D15 2.53410 0.00000 0.00000 0.00004 0.00004 2.53414 D16 0.48831 0.00000 0.00000 0.00005 0.00005 0.48836 D17 1.45347 0.00000 0.00001 0.00000 0.00001 1.45347 D18 -0.68861 0.00000 0.00001 -0.00001 0.00000 -0.68862 D19 -2.73440 0.00000 0.00001 0.00000 0.00001 -2.73439 D20 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D21 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D22 -0.00182 0.00000 0.00000 0.00001 0.00000 -0.00181 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13954 0.00000 0.00000 -0.00003 -0.00003 -3.13957 D26 -0.00733 0.00000 0.00000 -0.00002 -0.00002 -0.00735 D27 -3.13697 0.00000 0.00000 -0.00004 -0.00004 -3.13701 D28 0.01421 0.00000 0.00000 0.00001 0.00001 0.01422 D29 -3.13896 0.00000 0.00000 0.00004 0.00004 -3.13892 D30 0.92560 0.00000 0.00000 0.00004 0.00004 0.92564 D31 3.05053 0.00000 0.00000 0.00004 0.00005 3.05057 D32 -1.11677 0.00000 0.00000 0.00004 0.00005 -1.11673 D33 3.05485 0.00000 0.00000 0.00005 0.00005 3.05490 D34 -1.10341 0.00000 0.00000 0.00005 0.00006 -1.10335 D35 1.01248 0.00000 0.00000 0.00005 0.00006 1.01254 D36 -1.13296 0.00000 0.00000 0.00004 0.00004 -1.13292 D37 0.99198 0.00000 0.00000 0.00004 0.00005 0.99202 D38 3.10786 0.00000 0.00000 0.00004 0.00005 3.10791 D39 -1.02884 0.00000 0.00000 -0.00001 -0.00001 -1.02886 D40 1.10300 0.00000 0.00000 0.00000 -0.00001 1.10299 D41 -3.11762 0.00000 0.00000 0.00000 -0.00001 -3.11762 D42 3.13694 0.00000 0.00000 -0.00003 -0.00003 3.13691 D43 -1.01441 0.00000 0.00000 -0.00002 -0.00002 -1.01443 D44 1.04816 0.00000 0.00000 -0.00002 -0.00002 1.04814 D45 1.03324 0.00000 0.00000 -0.00003 -0.00003 1.03321 D46 -3.11811 0.00000 0.00000 -0.00002 -0.00002 -3.11813 D47 -1.05554 0.00000 0.00000 -0.00002 -0.00002 -1.05556 D48 -0.03568 0.00000 0.00000 0.00005 0.00005 -0.03563 D49 -3.14106 0.00000 0.00000 0.00004 0.00004 -3.14102 D50 2.03797 0.00000 0.00000 0.00006 0.00006 2.03803 D51 -1.06741 0.00000 0.00000 0.00005 0.00005 -1.06736 D52 -2.13562 0.00000 0.00000 0.00006 0.00006 -2.13556 D53 1.04219 0.00000 0.00000 0.00005 0.00005 1.04223 D54 1.00220 0.00000 0.00000 -0.00002 -0.00003 1.00217 D55 3.10025 0.00000 0.00000 -0.00002 -0.00003 3.10022 D56 -1.08982 0.00000 0.00000 -0.00002 -0.00002 -1.08984 D57 -1.13642 0.00000 0.00000 -0.00003 -0.00004 -1.13645 D58 0.96164 0.00000 0.00000 -0.00003 -0.00004 0.96160 D59 3.05476 0.00000 0.00000 -0.00003 -0.00003 3.05472 D60 3.07976 0.00000 0.00000 -0.00003 -0.00004 3.07972 D61 -1.10537 0.00000 0.00000 -0.00003 -0.00004 -1.10541 D62 0.98775 0.00000 0.00000 -0.00003 -0.00003 0.98772 D63 2.36329 0.00000 0.00000 -0.00003 -0.00002 2.36327 D64 -0.79131 0.00000 0.00001 0.00000 0.00000 -0.79130 D65 -1.77246 0.00000 0.00000 -0.00002 -0.00002 -1.77248 D66 1.35612 0.00000 0.00000 0.00000 0.00001 1.35613 D67 0.30343 0.00000 0.00000 -0.00002 -0.00002 0.30341 D68 -2.85117 0.00000 0.00001 0.00000 0.00001 -2.85116 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01439 D70 3.13977 0.00000 0.00000 -0.00002 -0.00002 3.13974 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 -0.00003 -0.00003 -0.02704 D73 2.82942 0.00000 -0.00001 -0.00008 -0.00008 2.82934 D74 -0.31146 0.00000 -0.00001 -0.00005 -0.00006 -0.31152 D75 -0.32532 0.00000 0.00000 -0.00005 -0.00005 -0.32537 D76 2.81699 0.00000 -0.00001 -0.00003 -0.00003 2.81696 D77 3.12943 0.00000 0.00000 0.00003 0.00004 3.12947 D78 -0.03279 0.00000 0.00000 0.00001 0.00001 -0.03278 D79 -0.01287 0.00000 0.00000 0.00001 0.00001 -0.01285 D80 3.10810 0.00000 0.00000 -0.00001 -0.00001 3.10809 D81 -3.13303 0.00000 0.00000 -0.00003 -0.00002 -3.13305 D82 0.00338 0.00000 0.00000 -0.00002 -0.00002 0.00336 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13869 0.00000 0.00000 -0.00002 -0.00002 3.13867 D87 -3.11393 0.00000 0.00000 0.00002 0.00001 -3.11391 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 -0.00003 -0.00003 3.14007 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 -0.00002 -0.00002 0.00863 D92 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12944 D93 3.13954 0.00000 0.00000 0.00004 0.00004 3.13958 D94 0.00019 0.00000 0.00000 0.00002 0.00002 0.00021 D95 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D98 -3.13653 0.00000 0.00000 -0.00001 -0.00001 -3.13654 D99 3.13919 0.00000 0.00000 0.00001 0.00001 3.13920 D100 0.00281 0.00000 0.00000 0.00001 0.00001 0.00282 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 -0.00001 -0.00001 0.02492 D103 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 -0.00001 -0.00001 -0.02621 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 -0.00002 -0.00002 -3.13264 D108 -0.00183 0.00000 0.00000 -0.00002 -0.00001 -0.00185 D109 3.14068 0.00000 0.00000 0.00001 0.00001 3.14068 D110 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D113 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 -0.00001 -0.00001 -0.00147 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D119 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00001 0.00002 3.13232 D122 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13967 0.00000 0.00000 0.00001 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-2.354968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988523 7.925135 6.666745 2 9 0 -2.032020 10.800241 2.837406 3 9 0 2.387639 9.510017 -0.021454 4 8 0 1.075906 8.398670 4.442617 5 7 0 1.120281 11.153836 5.092967 6 7 0 2.125769 10.890948 5.957493 7 7 0 2.739657 12.499734 4.489655 8 7 0 -0.505199 7.357719 6.483454 9 7 0 3.779422 4.284941 11.994610 10 6 0 3.068334 11.722586 5.555545 11 6 0 1.508133 12.107806 4.225977 12 6 0 -0.107273 10.392663 5.135234 13 6 0 -0.066057 9.168005 4.179980 14 6 0 -1.360502 8.308920 4.362923 15 6 0 -1.357688 7.090961 3.428050 16 6 0 -1.491135 7.853032 5.792505 17 6 0 -2.205394 7.240678 8.035379 18 6 0 -0.886426 7.012447 7.763400 19 6 0 2.993086 4.750112 11.280882 20 6 0 0.113039 6.437967 8.683192 21 6 0 -0.104002 6.415806 10.065690 22 6 0 0.834687 5.860961 10.920554 23 6 0 2.016633 5.324486 10.398223 24 6 0 2.249101 5.351135 9.019357 25 6 0 1.301549 5.904798 8.172531 26 6 0 0.048638 9.657470 2.738937 27 6 0 1.174554 9.344497 1.979876 28 6 0 1.292253 9.826309 0.686071 29 6 0 0.322445 10.622776 0.099443 30 6 0 -0.806386 10.941993 0.845734 31 6 0 -0.921922 10.458276 2.137385 32 1 0 4.026153 11.775233 6.052818 33 1 0 0.868549 12.478569 3.437797 34 1 0 0.945611 7.984836 5.312608 35 1 0 -2.220452 8.939513 4.125048 36 1 0 -2.753247 7.027909 8.941055 37 1 0 -1.004560 6.851904 10.484446 38 1 0 0.662399 5.849041 11.990689 39 1 0 3.167190 4.937476 8.617980 40 1 0 1.476009 5.923024 7.103228 41 1 0 1.956047 8.733151 2.410523 42 1 0 0.450997 10.982995 -0.913959 43 1 0 -1.596868 11.561215 0.438723 44 1 0 -0.943590 11.046061 4.882782 45 1 0 -0.223648 10.055636 6.165898 46 1 0 -0.469843 6.482185 3.609998 47 1 0 -2.246587 6.478269 3.596254 48 1 0 -1.352122 7.411064 2.383708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883131 0.000000 3 F 8.726224 5.419515 0.000000 4 O 4.657313 4.243047 4.783687 0.000000 5 N 5.457431 3.892247 5.519569 2.831230 0.000000 6 N 5.954416 5.199075 6.141934 3.099760 1.351859 7 N 7.647138 5.327956 5.423323 4.425947 2.190390 8 N 2.553909 5.241737 7.437388 2.783611 4.357309 9 N 9.351055 12.652129 13.176656 9.014675 10.093831 10 C 7.234702 5.852573 6.038354 4.031972 2.081434 11 C 6.608479 4.021261 5.055958 3.740514 1.346164 12 C 4.090943 3.025026 5.796127 2.419843 1.445012 13 C 4.033550 2.886470 4.877463 1.401761 2.486859 14 C 2.846988 2.997469 5.891855 2.439363 3.844580 15 C 3.720835 3.816063 5.637233 2.943098 5.041748 16 C 1.735415 4.208469 7.182800 2.951206 4.266632 17 C 1.718991 6.302338 9.547691 5.001581 5.918674 18 C 2.540563 6.318637 8.806890 4.098776 5.320638 19 C 8.194551 11.538978 12.278683 7.984323 9.099745 20 C 3.987156 7.602890 9.506954 4.770110 6.011961 21 C 4.706523 8.671137 10.841259 6.078066 6.976803 22 C 6.080513 9.897059 11.638506 6.961453 7.877618 23 C 6.763052 10.175531 11.235034 6.767925 7.932875 24 C 6.292294 9.286402 9.952475 5.622313 7.096627 25 C 4.975326 7.971298 9.017682 4.492501 6.088429 26 C 5.258612 2.375870 3.621109 2.354227 2.988140 27 C 6.427483 3.624453 2.346123 2.639965 3.601109 28 C 7.596576 4.077692 1.341829 4.024500 4.605718 29 C 7.833851 3.615445 2.349016 4.937358 5.084667 30 C 6.909944 2.342868 3.606157 4.790520 4.668609 31 C 5.585942 1.356204 4.063616 3.680678 3.659216 32 H 8.025325 6.927550 6.686757 4.764230 3.122746 33 H 6.785047 3.404490 4.804827 4.206927 2.134918 34 H 4.161089 4.787423 5.732176 0.972173 3.181401 35 H 2.842379 2.270647 6.225228 3.355494 4.123177 36 H 2.456187 7.211462 10.626200 6.064433 6.843630 37 H 4.434273 8.667310 11.355463 6.574537 7.217314 38 H 6.781134 10.749738 12.675598 7.977781 8.713729 39 H 7.115210 9.737496 9.805899 5.812658 7.433619 40 H 4.912332 7.368225 8.028617 3.656194 5.615076 41 H 6.573970 4.512179 2.589267 2.239628 3.708601 42 H 8.868363 4.502389 2.591682 5.980146 6.046510 43 H 7.344797 2.553844 4.505050 5.759911 5.404705 44 H 4.135753 2.329951 6.124382 3.358689 2.077343 45 H 3.526247 3.860506 6.737941 2.721043 2.040433 46 H 4.215395 4.656490 5.524529 2.599136 5.152864 47 H 3.474450 4.393327 6.614784 3.929787 5.952887 48 H 4.613728 3.486348 4.916932 3.333135 5.240343 6 7 8 9 10 6 N 0.000000 7 N 2.262653 0.000000 8 N 4.436478 6.398800 0.000000 9 N 9.100586 11.175342 7.627108 0.000000 10 C 1.319702 1.359451 5.716924 9.863354 0.000000 11 C 2.204623 1.319010 5.631433 11.256448 2.085755 12 C 2.431229 3.600213 3.344686 9.973049 3.468406 13 C 3.306386 4.366732 2.962427 9.985012 4.271121 14 C 4.622078 5.864323 2.476485 10.042602 5.717521 15 C 5.742165 6.868047 3.183299 10.375432 6.750397 16 C 4.726325 6.417854 1.301850 8.886852 5.984844 17 C 6.033329 8.042596 2.304958 7.760793 7.351822 18 C 5.232341 7.346849 1.379423 6.863860 6.534536 19 C 8.173161 10.307357 6.484822 1.159361 9.022224 20 C 5.595495 7.824953 2.463130 5.389190 6.814921 21 C 6.471172 8.728845 3.725664 4.831387 7.652911 22 C 7.183289 9.437090 4.870671 3.508404 8.254159 23 C 7.121621 9.322988 5.081248 2.595483 8.092792 24 C 6.330857 8.477105 4.247747 3.511521 7.298255 25 C 5.517918 7.689272 2.868501 4.834468 6.619426 26 C 4.024306 4.287780 4.429108 11.333591 4.616985 27 C 4.372386 4.324819 5.201065 11.518652 4.693306 28 C 5.442068 4.869234 6.552437 12.836504 5.519249 29 C 6.135197 5.351621 7.218115 13.914518 6.206330 30 C 5.893235 5.317813 6.687423 13.771108 6.148585 31 C 4.906002 4.807066 5.354944 12.545022 5.404113 32 H 2.098215 2.150221 6.342952 9.564007 1.080495 33 H 3.232648 2.146602 6.114435 12.199498 3.145699 34 H 3.202208 4.927490 1.966979 8.146708 4.305316 35 H 5.104467 6.116436 3.317566 10.935883 6.145167 36 H 6.901413 8.940236 3.346983 7.715169 8.209292 37 H 6.826869 9.047357 4.063637 5.635280 8.037791 38 H 7.997608 10.237784 5.828295 3.487443 9.038702 39 H 6.603528 8.626331 4.888785 3.493173 7.444864 40 H 5.139569 7.188927 2.523421 5.649305 6.210132 41 H 4.155225 4.373098 4.953617 10.722220 4.479405 42 H 7.073202 6.061147 8.293290 14.918897 7.017972 43 H 6.690598 6.008021 7.443110 14.676075 6.926184 44 H 3.255768 3.979199 4.044528 10.890256 4.123813 45 H 2.502187 4.191012 2.731093 9.126849 3.740107 46 H 5.628954 6.876451 3.004090 9.653282 6.615561 47 H 6.645651 7.868852 3.484507 10.566733 7.719460 48 H 6.080893 6.860921 4.186651 11.334674 6.941916 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335059 1.553704 0.000000 14 C 4.762284 2.551280 1.564315 0.000000 15 C 5.832525 3.921638 2.558871 1.535389 0.000000 16 C 5.436241 2.965940 2.521951 1.506189 2.487812 17 C 7.210462 4.769482 4.812011 3.916876 4.687056 18 C 6.649056 4.352033 4.261494 3.669990 4.361594 19 C 10.301088 8.900538 8.904995 8.914986 9.277702 20 C 7.345756 5.317534 5.269165 4.933205 5.495995 21 C 8.312646 6.334414 6.497509 6.138748 6.788654 22 C 9.181174 7.409017 7.561958 7.335794 7.902975 23 C 9.185239 7.608971 7.601103 7.532378 7.942907 24 C 8.317339 6.786451 6.583921 6.592427 6.877400 25 C 7.354948 5.599186 5.334728 5.232535 5.566742 26 C 3.216451 2.511385 1.526216 2.538030 3.006593 27 C 3.576607 3.563428 2.531941 3.630130 3.686175 28 C 4.216962 4.698349 3.806018 4.781090 4.692842 29 C 4.543066 5.059328 4.349491 5.134540 5.135775 30 C 4.259361 4.380678 3.848678 4.428402 4.669341 31 C 3.603933 3.107259 2.563103 3.124917 3.632426 32 H 3.128639 4.454063 5.201091 6.624736 7.603786 33 H 1.080630 2.860861 3.519114 4.817728 5.829455 34 H 4.300707 2.633943 1.925151 2.514973 3.107371 35 H 4.893936 2.756382 2.167174 1.092587 2.155763 36 H 8.136133 5.727741 5.871016 4.953788 5.687247 37 H 8.550238 6.477358 6.781696 6.302590 7.069270 38 H 10.008904 8.260397 8.517825 8.265951 8.884925 39 H 8.570636 7.253323 6.931602 7.069097 7.214387 40 H 6.821373 5.133951 4.631765 4.609507 4.785483 41 H 3.858082 3.799384 2.721944 3.871864 3.835751 42 H 5.366719 6.103515 5.432287 6.186896 6.105105 43 H 4.927787 5.063756 4.697642 5.102219 5.382978 44 H 2.751298 1.090911 2.188856 2.817093 4.234447 45 H 3.312666 1.090595 2.180962 2.755753 4.191796 46 H 5.994950 4.213032 2.775167 2.167286 1.091779 47 H 6.796039 4.718856 3.511427 2.173524 1.092623 48 H 5.799517 4.243875 2.822658 2.173364 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432206 0.000000 18 C 2.226360 1.365920 0.000000 19 C 7.736835 6.615164 5.704511 0.000000 20 C 3.596089 2.537546 1.474780 4.229836 0.000000 21 C 4.716976 3.036186 2.503739 3.720642 1.399607 22 C 5.972828 4.412477 3.775682 2.454079 2.420640 23 C 6.317484 5.203876 4.268402 1.436124 2.793714 24 C 5.537276 4.937723 3.764163 2.455450 2.420118 25 C 4.154422 3.755268 2.486265 3.722424 1.399143 26 C 3.866675 6.242903 5.754626 10.281865 6.760438 27 C 4.885336 7.247015 6.567743 10.532053 7.383034 28 C 6.141396 8.539985 7.921682 11.870578 8.765008 29 C 6.585705 8.989306 8.557574 12.909107 9.551818 30 C 5.872062 8.206580 7.956245 12.714861 9.086108 31 C 4.524512 6.840071 6.597502 11.467953 7.751234 32 H 6.774355 7.957696 7.052918 8.817721 7.121639 33 H 5.701609 7.617243 7.188133 11.214128 8.035785 34 H 2.487047 4.230377 3.210651 7.090549 3.800897 35 H 2.119613 4.263444 4.327910 9.794795 5.699087 36 H 3.491005 1.079658 2.207290 6.609348 2.937707 37 H 4.822170 2.755191 2.728337 4.586176 2.159836 38 H 6.860843 5.079898 4.649984 2.672746 3.404139 39 H 6.179301 5.874421 4.633316 2.675156 3.403463 40 H 3.774501 4.019682 2.683983 4.596742 2.149218 41 H 4.908714 7.154304 6.300299 9.778718 6.928992 42 H 7.651484 10.057434 9.635896 13.929292 10.624350 43 H 6.513431 8.760509 8.651410 13.601882 9.856101 44 H 3.364943 5.100192 4.956941 9.801636 6.065816 45 H 2.568542 3.917431 3.500327 8.041083 4.420143 46 H 2.772291 4.813672 4.207786 8.592695 5.106761 47 H 2.698926 4.504308 4.415935 9.460137 5.607709 48 H 3.440140 5.718260 5.414504 10.252863 6.540422 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408038 1.399153 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408695 1.386186 0.000000 26 C 8.013301 9.053740 9.017339 7.926553 6.721330 27 C 8.694386 9.601368 9.366865 8.164306 7.084959 28 C 10.077615 10.985354 10.729261 9.507176 8.451356 29 C 10.826196 11.833584 11.704999 10.538836 9.401739 30 C 10.295014 11.402281 11.435727 10.363484 9.137761 31 C 8.936922 10.068021 10.160332 9.137823 7.880417 32 H 7.866689 8.298127 8.033234 7.295705 6.810188 33 H 9.035038 9.989271 10.047215 9.157514 8.112932 34 H 5.114229 5.997684 5.838495 4.730270 3.554210 35 H 6.792620 8.061653 8.388923 7.537083 6.164098 36 H 2.942443 4.260687 5.270364 5.276475 4.277076 37 H 1.084686 2.134242 3.386450 3.871061 3.400016 38 H 2.148072 1.083980 2.155239 3.405048 3.871686 39 H 3.870662 3.405179 2.154721 1.084022 2.148197 40 H 3.393442 3.871320 3.392272 2.143893 1.083594 41 H 8.259267 9.051384 8.684816 7.429711 6.452030 42 H 11.904618 12.901091 12.745014 11.559489 10.443937 43 H 11.017367 12.176787 12.294137 11.268711 10.010377 44 H 7.000479 8.154889 8.480532 7.728953 6.503513 45 H 5.335828 6.428229 6.731657 6.032334 4.856157 46 H 6.466390 7.451976 7.321395 6.158985 4.928276 47 H 6.815290 7.969987 8.110058 7.133841 5.818973 48 H 7.846094 8.947776 8.940625 7.825852 6.543797 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406106 1.385614 0.000000 29 C 2.823776 2.428190 1.385286 0.000000 30 C 2.442393 2.786107 2.382126 1.390362 0.000000 31 C 1.394683 2.379185 2.721812 2.393473 1.384086 32 H 5.593510 5.534344 6.330442 7.105511 7.152723 33 H 3.019811 3.470098 3.845258 3.858342 3.447501 34 H 3.197819 3.606688 4.991596 5.875725 5.636243 35 H 2.754185 4.036315 4.995204 5.050267 4.094315 36 H 7.295986 8.321791 9.609468 10.027813 9.200247 37 H 8.305019 9.126296 10.494313 11.127835 10.472482 38 H 10.023759 10.615880 12.000407 12.818184 12.341212 39 H 8.158852 8.213213 9.504276 10.629237 10.594873 40 H 5.918658 6.168152 7.513276 8.513012 8.340000 41 H 2.144861 1.081634 2.146940 3.403002 3.867632 42 H 3.906732 3.403305 2.146096 1.083175 2.163148 43 H 3.409240 3.869078 3.379068 2.163225 1.083493 44 H 2.740214 3.976018 4.909091 4.966120 4.040720 45 H 3.460742 4.470287 5.690259 6.117331 5.424883 46 H 3.333168 3.681599 4.778859 5.486001 5.257785 47 H 4.013772 4.746804 5.674674 6.000379 5.437313 48 H 2.671078 3.207075 3.963344 4.282187 3.889814 31 32 33 34 35 31 C 0.000000 32 H 6.445808 0.000000 33 H 2.996405 4.159746 0.000000 34 H 4.437074 4.940118 4.869753 0.000000 35 H 2.818444 7.125846 4.747542 3.513639 0.000000 36 H 7.836523 8.765801 8.550610 5.269050 5.208840 37 H 9.093194 8.317847 9.209949 5.642218 6.802826 38 H 10.992849 9.038413 10.823359 7.017022 8.929174 39 H 9.444479 7.353421 9.433246 5.014709 8.076473 40 H 7.139900 6.469540 7.535221 2.781854 5.624285 41 H 3.366506 5.177444 4.033126 3.162760 4.519439 42 H 3.386876 7.870538 4.620484 6.928472 6.058387 43 H 2.134825 7.948725 3.989268 6.558158 4.566308 44 H 2.807698 5.157424 2.724685 3.622835 2.577224 45 H 4.108360 4.585914 3.808678 2.526556 3.065619 46 H 4.264067 7.361910 6.146346 2.675883 3.060780 47 H 4.441113 8.569703 6.762601 3.925015 2.517544 48 H 3.087272 7.837997 5.632237 3.766596 2.474353 36 37 38 39 40 36 H 0.000000 37 H 2.339004 0.000000 38 H 4.728280 2.460336 0.000000 39 H 6.286959 4.955021 4.298848 0.000000 40 H 4.741833 4.295192 4.955270 2.475050 0.000000 41 H 8.230015 8.802984 10.088171 7.376080 5.490787 42 H 11.091942 12.210987 13.890000 11.609645 9.535682 43 H 9.704520 11.110580 13.083621 11.552940 9.254588 44 H 5.990825 6.998094 8.950450 8.256212 6.085256 45 H 4.823639 5.433561 7.239386 6.611056 4.565731 46 H 5.825111 6.905118 8.480496 6.379186 4.037531 47 H 5.396823 7.009239 8.906439 7.543259 5.144403 48 H 6.716306 8.127449 9.939432 8.087581 5.699689 41 42 43 44 45 41 H 0.000000 42 H 4.287091 0.000000 43 H 4.950671 2.521475 0.000000 44 H 4.457523 5.962470 4.521263 0.000000 45 H 4.539039 7.172134 6.078900 1.773596 0.000000 46 H 3.520018 6.447590 6.092924 4.761658 4.400317 47 H 4.914527 6.921815 6.019009 4.921146 4.846948 48 H 3.562669 5.185029 4.589839 4.430065 4.751019 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773421 1.772130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329274 0.0729435 0.0654508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5983122362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558622861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000100 -0.000024 0.000021 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000002028 0.000002039 -0.000000025 2 9 0.000001349 0.000000618 -0.000000601 3 9 0.000001799 0.000000605 -0.000001189 4 8 0.000001275 0.000001341 0.000003109 5 7 0.000006782 0.000000794 0.000000104 6 7 -0.000000343 -0.000001504 0.000002985 7 7 0.000002211 0.000003251 -0.000000875 8 7 0.000005428 0.000001159 0.000000860 9 7 -0.000000035 -0.000001279 -0.000001315 10 6 -0.000002807 -0.000001637 -0.000001787 11 6 0.000001537 -0.000000113 0.000004208 12 6 -0.000002619 -0.000003852 0.000000976 13 6 -0.000000990 0.000003237 -0.000001470 14 6 -0.000001079 -0.000001617 0.000000409 15 6 0.000000687 0.000001372 0.000000469 16 6 -0.000002820 0.000000413 0.000002111 17 6 0.000000804 -0.000000189 -0.000004181 18 6 -0.000000532 0.000000509 -0.000001098 19 6 -0.000001833 -0.000003171 -0.000001151 20 6 0.000001221 -0.000001080 -0.000000145 21 6 -0.000000525 0.000000107 -0.000001499 22 6 0.000001748 -0.000002280 -0.000000445 23 6 -0.000000775 0.000000832 -0.000000944 24 6 0.000001325 -0.000000815 -0.000000120 25 6 -0.000000795 -0.000001650 -0.000001224 26 6 -0.000001501 0.000000363 0.000000949 27 6 0.000001050 0.000000527 0.000000297 28 6 -0.000001901 0.000000940 0.000003145 29 6 -0.000000106 0.000001194 -0.000000789 30 6 -0.000000936 0.000000851 0.000001992 31 6 -0.000001887 0.000001215 0.000000445 32 1 -0.000000339 -0.000000309 -0.000000543 33 1 0.000000967 0.000000169 -0.000000250 34 1 0.000000023 -0.000002298 0.000000228 35 1 -0.000001280 0.000000946 0.000000284 36 1 0.000000168 -0.000000437 -0.000000126 37 1 -0.000000444 -0.000001209 -0.000000546 38 1 -0.000000313 -0.000001513 -0.000000467 39 1 -0.000000653 -0.000001014 -0.000001222 40 1 -0.000000134 -0.000000415 -0.000000189 41 1 0.000000071 0.000000559 -0.000000643 42 1 -0.000000496 0.000001759 0.000000359 43 1 0.000000363 0.000001398 0.000000369 44 1 0.000000227 0.000000359 -0.000000710 45 1 -0.000000035 -0.000001387 0.000001225 46 1 -0.000000786 0.000000100 -0.000000548 47 1 -0.000000574 0.000000614 -0.000000289 48 1 -0.000000468 0.000000498 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006782 RMS 0.000001553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005252 RMS 0.000001132 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 1.35D-09 DEPred=-2.35D-11 R=-5.74D+01 Trust test=-5.74D+01 RLast= 3.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00013 0.00236 0.00298 0.00418 0.00557 Eigenvalues --- 0.00716 0.00899 0.01015 0.01291 0.01440 Eigenvalues --- 0.01519 0.01769 0.01795 0.01961 0.02038 Eigenvalues --- 0.02087 0.02112 0.02145 0.02156 0.02175 Eigenvalues --- 0.02192 0.02215 0.02219 0.02239 0.02251 Eigenvalues --- 0.02267 0.02283 0.02302 0.02402 0.02487 Eigenvalues --- 0.02520 0.02642 0.02946 0.04198 0.04450 Eigenvalues --- 0.04806 0.04998 0.05083 0.05428 0.05492 Eigenvalues --- 0.05614 0.05984 0.06326 0.06630 0.06777 Eigenvalues --- 0.07487 0.08061 0.08695 0.09256 0.12122 Eigenvalues --- 0.12957 0.14050 0.14503 0.15100 0.15503 Eigenvalues --- 0.15562 0.15668 0.15962 0.15987 0.15999 Eigenvalues --- 0.16019 0.16028 0.16054 0.16672 0.17319 Eigenvalues --- 0.18129 0.18274 0.19115 0.20439 0.21065 Eigenvalues --- 0.21688 0.22143 0.22328 0.22850 0.23086 Eigenvalues --- 0.23384 0.24016 0.24103 0.24538 0.24769 Eigenvalues --- 0.24963 0.25160 0.25473 0.25923 0.27494 Eigenvalues --- 0.28326 0.29239 0.29567 0.29960 0.31243 Eigenvalues --- 0.31738 0.33291 0.33462 0.34189 0.34457 Eigenvalues --- 0.34518 0.34641 0.34719 0.35138 0.35374 Eigenvalues --- 0.35399 0.35495 0.35553 0.35621 0.35637 Eigenvalues --- 0.35721 0.36187 0.36246 0.36773 0.37785 Eigenvalues --- 0.38142 0.39450 0.40495 0.41509 0.42337 Eigenvalues --- 0.42966 0.43706 0.44271 0.45141 0.45864 Eigenvalues --- 0.46134 0.46610 0.47424 0.47562 0.48055 Eigenvalues --- 0.48338 0.48949 0.49263 0.50158 0.50490 Eigenvalues --- 0.52713 0.53110 0.53916 0.55369 0.59266 Eigenvalues --- 0.63237 0.66176 1.26807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-6.23428113D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00767 0.27992 0.16025 0.53914 0.01302 Iteration 1 RMS(Cart)= 0.00007305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00001 0.00000 0.00001 2.53570 R5 2.64895 0.00000 0.00001 0.00000 0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00001 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73068 0.00001 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00001 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93608 0.00000 -0.00001 0.00000 -0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00001 0.00000 0.00001 2.10681 A5 2.26125 0.00000 -0.00001 0.00000 -0.00001 2.26124 A6 1.78637 0.00000 -0.00001 0.00000 -0.00001 1.78636 A7 1.78504 0.00000 -0.00001 0.00000 -0.00001 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01127 0.00000 0.00001 0.00000 0.00001 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14995 0.00000 -0.00001 0.00000 -0.00001 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20989 0.00000 0.00000 0.00000 -0.00001 2.20988 A15 1.95485 0.00000 -0.00001 0.00000 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 0.00000 -0.00001 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00001 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89862 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91667 0.00000 -0.00002 0.00000 -0.00001 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92923 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 -0.00001 0.00000 0.00000 1.92729 A29 1.88480 0.00000 0.00001 0.00000 0.00001 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92020 0.00000 0.00001 0.00000 0.00001 1.92021 A34 1.92794 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92803 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98438 0.00000 0.00001 0.00000 0.00001 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15703 0.00000 -0.00001 0.00000 -0.00001 2.15702 A42 1.92614 0.00000 0.00001 0.00000 0.00001 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 -0.00001 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00001 0.00000 0.00001 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11429 0.00000 -0.00001 0.00000 -0.00001 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 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0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08491 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14010 0.00000 0.00001 0.00000 0.00001 3.14011 A85 3.14383 0.00000 -0.00001 -0.00001 -0.00002 3.14382 D1 -0.00062 0.00000 -0.00002 0.00000 -0.00002 -0.00064 D2 3.12916 0.00000 -0.00004 -0.00001 -0.00005 3.12912 D3 0.00838 0.00000 0.00001 0.00000 0.00002 0.00840 D4 -3.11025 0.00000 0.00001 0.00000 0.00001 -3.11024 D5 1.21044 0.00000 0.00007 0.00000 0.00007 1.21051 D6 -0.90698 0.00000 0.00007 0.00000 0.00007 -0.90691 D7 -3.00550 0.00000 0.00007 0.00000 0.00007 -3.00543 D8 0.00668 0.00000 -0.00001 0.00000 -0.00001 0.00667 D9 3.08188 0.00000 0.00003 0.00000 0.00003 3.08191 D10 -0.00845 0.00000 0.00001 0.00000 0.00001 -0.00845 D11 3.13700 0.00000 -0.00002 0.00001 -0.00002 3.13698 D12 -3.07599 0.00000 -0.00003 0.00000 -0.00004 -3.07603 D13 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D50 2.03803 0.00000 -0.00006 -0.00001 -0.00007 2.03797 D51 -1.06736 0.00000 -0.00005 -0.00001 -0.00006 -1.06742 D52 -2.13556 0.00000 -0.00006 -0.00001 -0.00006 -2.13562 D53 1.04223 0.00000 -0.00004 -0.00001 -0.00006 1.04218 D54 1.00217 0.00000 0.00002 0.00000 0.00002 1.00219 D55 3.10022 0.00000 0.00002 0.00000 0.00002 3.10024 D56 -1.08984 0.00000 0.00001 0.00000 0.00001 -1.08983 D57 -1.13645 0.00000 0.00003 -0.00001 0.00002 -1.13643 D58 0.96160 0.00000 0.00003 -0.00001 0.00002 0.96162 D59 3.05472 0.00000 0.00003 -0.00001 0.00002 3.05474 D60 3.07972 0.00000 0.00003 0.00000 0.00003 3.07975 D61 -1.10541 0.00000 0.00003 0.00000 0.00003 -1.10538 D62 0.98772 0.00000 0.00003 -0.00001 0.00002 0.98774 D63 2.36327 0.00000 0.00003 0.00003 0.00006 2.36333 D64 -0.79130 0.00000 0.00001 0.00003 0.00004 -0.79127 D65 -1.77248 0.00000 0.00003 0.00004 0.00006 -1.77242 D66 1.35613 0.00000 0.00001 0.00003 0.00004 1.35617 D67 0.30341 0.00000 0.00003 0.00003 0.00006 0.30347 D68 -2.85116 0.00000 0.00000 0.00003 0.00003 -2.85113 D69 -0.01439 0.00000 0.00000 0.00000 -0.00001 -0.01440 D70 3.13974 0.00000 0.00002 -0.00001 0.00002 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02704 0.00000 0.00003 0.00000 0.00003 -0.02701 D73 2.82934 0.00000 0.00007 -0.00002 0.00005 2.82939 D74 -0.31152 0.00000 0.00005 -0.00002 0.00003 -0.31149 D75 -0.32537 0.00000 0.00004 -0.00002 0.00002 -0.32534 D76 2.81696 0.00000 0.00002 -0.00002 0.00000 2.81696 D77 3.12947 0.00000 -0.00003 0.00000 -0.00003 3.12944 D78 -0.03278 0.00000 -0.00001 0.00000 -0.00001 -0.03278 D79 -0.01285 0.00000 -0.00001 0.00000 -0.00001 -0.01286 D80 3.10809 0.00000 0.00001 0.00000 0.00001 3.10810 D81 -3.13305 0.00000 0.00003 -0.00001 0.00002 -3.13303 D82 0.00336 0.00000 0.00002 0.00000 0.00002 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13867 0.00000 0.00002 0.00000 0.00002 3.13869 D87 -3.11391 0.00000 -0.00002 0.00000 -0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14007 0.00000 0.00004 -0.00001 0.00003 3.14010 D90 0.00201 0.00000 0.00001 0.00000 0.00000 0.00201 D91 0.00863 0.00000 0.00002 0.00000 0.00002 0.00865 D92 -3.12944 0.00000 -0.00001 0.00000 -0.00001 -3.12944 D93 3.13958 0.00000 -0.00004 0.00001 -0.00004 3.13954 D94 0.00021 0.00000 -0.00003 0.00000 -0.00002 0.00019 D95 -0.00555 0.00000 -0.00001 0.00000 -0.00001 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13920 0.00000 -0.00001 0.00000 -0.00001 3.13919 D100 0.00282 0.00000 -0.00001 0.00000 -0.00001 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02492 0.00000 0.00001 0.00000 0.00001 0.02493 D103 0.00070 0.00000 -0.00001 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02621 0.00000 0.00001 0.00000 0.00001 -0.02620 D106 3.10458 0.00000 0.00000 0.00000 0.00001 3.10459 D107 -3.13264 0.00000 0.00002 0.00000 0.00001 -3.13262 D108 -0.00185 0.00000 0.00002 0.00000 0.00001 -0.00184 D109 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14068 D110 0.00094 0.00000 -0.00001 0.00000 -0.00001 0.00093 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13052 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00134 0.00000 -0.00001 0.00000 -0.00001 0.00133 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13967 0.00000 -0.00001 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000358 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.137399D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988523 7.925116 6.666737 2 9 0 -2.032091 10.800154 2.837378 3 9 0 2.387645 9.510132 -0.021455 4 8 0 1.075909 8.398677 4.442607 5 7 0 1.120343 11.153803 5.092956 6 7 0 2.125811 10.890906 5.957501 7 7 0 2.739739 12.499692 4.489667 8 7 0 -0.505165 7.357808 6.483471 9 7 0 3.779344 4.284851 11.994634 10 6 0 3.068388 11.722534 5.555558 11 6 0 1.508214 12.107772 4.225976 12 6 0 -0.107246 10.392671 5.135217 13 6 0 -0.066057 9.168014 4.179968 14 6 0 -1.360505 8.308938 4.362931 15 6 0 -1.357705 7.090960 3.428084 16 6 0 -1.491124 7.853076 5.792519 17 6 0 -2.205381 7.240659 8.035360 18 6 0 -0.886398 7.012495 7.763402 19 6 0 2.993030 4.750059 11.280905 20 6 0 0.113067 6.438016 8.683198 21 6 0 -0.104034 6.415769 10.065685 22 6 0 0.834634 5.860898 10.920556 23 6 0 2.016617 5.324493 10.398241 24 6 0 2.249152 5.351239 9.019387 25 6 0 1.301617 5.904919 8.172553 26 6 0 0.048618 9.657474 2.738923 27 6 0 1.174554 9.344555 1.979869 28 6 0 1.292232 9.826366 0.686063 29 6 0 0.322382 10.622771 0.099421 30 6 0 -0.806467 10.941937 0.845706 31 6 0 -0.921979 10.458229 2.137362 32 1 0 4.026202 11.775173 6.052840 33 1 0 0.868651 12.478530 3.437775 34 1 0 0.945590 7.984799 5.312576 35 1 0 -2.220458 8.939528 4.125054 36 1 0 -2.753236 7.027850 8.941025 37 1 0 -1.004631 6.851802 10.484425 38 1 0 0.662293 5.848895 11.990681 39 1 0 3.167268 4.937630 8.618023 40 1 0 1.476122 5.923214 7.103260 41 1 0 1.956079 8.733250 2.410518 42 1 0 0.450913 10.982991 -0.913984 43 1 0 -1.596978 11.561115 0.438685 44 1 0 -0.943531 11.046102 4.882742 45 1 0 -0.223648 10.055651 6.165880 46 1 0 -0.469875 6.482166 3.610048 47 1 0 -2.246617 6.478289 3.596297 48 1 0 -1.352130 7.411037 2.383734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883093 0.000000 3 F 8.726246 5.419515 0.000000 4 O 4.657320 4.243055 4.783704 0.000000 5 N 5.457471 3.892370 5.519502 2.831193 0.000000 6 N 5.954439 5.199188 6.141905 3.099743 1.351857 7 N 7.647181 5.328119 5.423251 4.425932 2.190392 8 N 2.553918 5.241683 7.437399 2.783582 4.357223 9 N 9.351045 12.652165 13.176751 9.014723 10.093857 10 C 7.234727 5.852706 6.038311 4.031955 2.081426 11 C 6.608523 4.021421 5.055867 3.740482 1.346163 12 C 4.090983 3.025084 5.796086 2.419831 1.445020 13 C 4.033563 2.886472 4.877464 1.401765 2.486856 14 C 2.846978 2.997415 5.891887 2.439368 3.844581 15 C 3.720787 3.815999 5.637319 2.943103 5.041748 16 C 1.735411 4.208417 7.182825 2.951204 4.266609 17 C 1.718989 6.302305 9.547704 5.001575 5.918689 18 C 2.540568 6.318598 8.806903 4.098760 5.320595 19 C 8.194541 11.539005 12.278767 7.984365 9.099759 20 C 3.987159 7.602865 9.506975 4.770102 6.011912 21 C 4.706511 8.671139 10.841307 6.078091 6.976826 22 C 6.080502 9.897077 11.638572 6.961491 7.877652 23 C 6.763046 10.175536 11.235092 6.767948 7.932857 24 C 6.292301 9.286386 9.952507 5.622304 7.096537 25 C 4.975337 7.971262 9.017693 4.492468 6.088314 26 C 5.258613 2.375870 3.621111 2.354238 2.988154 27 C 6.427500 3.624454 2.346125 2.639980 3.601059 28 C 7.596584 4.077688 1.341833 4.024514 4.605686 29 C 7.833842 3.615442 2.349019 4.937374 5.084696 30 C 6.909919 2.342864 3.606159 4.790533 4.668684 31 C 5.585920 1.356201 4.063618 3.680688 3.659295 32 H 8.025345 6.927681 6.686727 4.764221 3.122737 33 H 6.785099 3.404663 4.804685 4.206881 2.134917 34 H 4.161077 4.787422 5.732194 0.972175 3.181409 35 H 2.842378 2.270577 6.225250 3.355502 4.123202 36 H 2.456183 7.211438 10.626214 6.064428 6.843665 37 H 4.434250 8.667323 11.355517 6.574575 7.217386 38 H 6.781116 10.749773 12.675681 7.977837 8.713809 39 H 7.115221 9.737473 9.805925 5.812636 7.433493 40 H 4.912354 7.368165 8.028601 3.656113 5.614888 41 H 6.574007 4.512183 2.589264 2.239647 3.708504 42 H 8.868351 4.502383 2.591689 5.980164 6.046539 43 H 7.344761 2.553843 4.505051 5.759925 5.404810 44 H 4.135842 2.330014 6.124303 3.358678 2.077346 45 H 3.526269 3.860528 6.737919 2.721045 2.040445 46 H 4.215334 4.656453 5.524656 2.599157 5.152864 47 H 3.474383 4.393232 6.614876 3.929798 5.952885 48 H 4.613695 3.486295 4.917016 3.333131 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436379 6.398721 0.000000 9 N 9.100610 11.175371 7.627122 0.000000 10 C 1.319702 1.359452 5.716829 9.863381 0.000000 11 C 2.204624 1.319010 5.631353 11.256473 2.085747 12 C 2.431241 3.600222 3.344626 9.973096 3.468410 13 C 3.306398 4.366748 2.962395 9.985058 4.271132 14 C 4.622078 5.864340 2.476478 10.042619 5.717524 15 C 5.742162 6.868071 3.183303 10.375417 6.750402 16 C 4.726294 6.417841 1.301853 8.886861 5.984815 17 C 6.033326 8.042611 2.304955 7.760772 7.351820 18 C 5.232280 7.346805 1.379421 6.863855 6.534476 19 C 8.173170 10.307371 6.484835 1.159361 9.022233 20 C 5.595426 7.824898 2.463133 5.389185 6.814850 21 C 6.471185 8.728869 3.725667 4.831385 7.652925 22 C 7.183317 9.437127 4.870680 3.508402 8.254189 23 C 7.121591 9.322963 5.081257 2.595483 8.092758 24 C 6.330741 8.476995 4.247759 3.511518 7.298128 25 C 5.517773 7.689141 2.868509 4.834465 6.619274 26 C 4.024342 4.287825 4.429083 11.333647 4.617024 27 C 4.372373 4.324787 5.201062 11.518726 4.693287 28 C 5.442073 4.869225 6.552431 12.836584 5.519254 29 C 6.135255 5.351701 7.218096 13.914593 6.206404 30 C 5.893327 5.317953 6.687387 13.771167 6.148702 31 C 4.906087 4.807192 5.354905 12.545072 5.404217 32 H 2.098214 2.150215 6.342857 9.564035 1.080494 33 H 3.232649 2.146601 6.114362 12.199522 3.145692 34 H 3.202235 4.927516 1.966927 8.146758 4.305343 35 H 5.104487 6.116475 3.317559 10.935901 6.145189 36 H 6.901429 8.940270 3.346979 7.715125 8.209309 37 H 6.826937 9.047436 4.063637 5.635280 8.037863 38 H 7.997688 10.237876 5.828305 3.487443 9.038791 39 H 6.603371 8.626175 4.888798 3.493173 7.444689 40 H 5.139341 7.188719 2.523430 5.649300 6.209896 41 H 4.155162 4.372993 4.953635 10.722305 4.479321 42 H 7.073264 6.061233 8.293273 14.918979 7.018053 43 H 6.690715 6.008202 7.443069 14.676130 6.926332 44 H 3.255772 3.979185 4.044504 10.890320 4.123801 45 H 2.502205 4.191025 2.731020 9.126908 3.740119 46 H 5.628953 6.876481 3.004090 9.653255 6.615571 47 H 6.645645 7.868873 3.484535 10.566714 7.719462 48 H 6.080902 6.860959 4.186648 11.334657 6.941934 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335060 1.553700 0.000000 14 C 4.762294 2.551279 1.564315 0.000000 15 C 5.832541 3.921639 2.558874 1.535389 0.000000 16 C 5.436224 2.965925 2.521944 1.506185 2.487805 17 C 7.210478 4.769505 4.812011 3.916857 4.686998 18 C 6.649015 4.352014 4.261481 3.669978 4.361567 19 C 10.301099 8.900577 8.905034 8.915001 9.277688 20 C 7.345706 5.317519 5.269160 4.933200 5.495973 21 C 8.312668 6.334451 6.497534 6.138746 6.788616 22 C 9.181207 7.409066 7.561996 7.335801 7.902944 23 C 9.185217 7.608985 7.601125 7.532385 7.942892 24 C 8.317243 6.786416 6.583916 6.592434 6.877406 25 C 7.354831 5.599127 5.334703 5.232534 5.566747 26 C 3.216475 2.511380 1.526214 2.538026 3.006606 27 C 3.576548 3.563394 2.531940 3.630153 3.686239 28 C 4.216924 4.698320 3.806015 4.781105 4.692898 29 C 4.543113 5.059325 4.349491 5.134535 5.135795 30 C 4.259477 4.380697 3.848676 4.428376 4.669322 31 C 3.604045 3.107285 2.563103 3.124886 3.632399 32 H 3.128628 4.454069 5.201106 6.624740 7.603791 33 H 1.080630 2.860854 3.519097 4.817732 5.829466 34 H 4.300716 2.633965 1.925157 2.514948 3.107318 35 H 4.893970 2.756396 2.167179 1.092588 2.155763 36 H 8.136170 5.727780 5.871022 4.953769 5.687179 37 H 8.550310 6.477429 6.781735 6.302585 7.069215 38 H 10.008985 8.260477 8.517880 8.265959 8.884885 39 H 8.570501 7.253266 6.931585 7.069106 7.214408 40 H 6.821185 5.133839 4.631704 4.609505 4.785512 41 H 3.857961 3.799338 2.721948 3.871910 3.835847 42 H 5.366768 6.103511 5.432287 6.186892 6.105126 43 H 4.927943 5.063790 4.697643 5.102184 5.382941 44 H 2.751279 1.090912 2.188851 2.817115 4.234468 45 H 3.312669 1.090596 2.180959 2.755735 4.191778 46 H 5.994969 4.213039 2.775186 2.167291 1.091779 47 H 6.796053 4.718853 3.511429 2.173522 1.092623 48 H 5.799546 4.243882 2.822659 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226354 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596088 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036168 2.503733 3.720639 1.399606 22 C 5.972829 4.412458 3.775678 2.454075 2.420639 23 C 6.317488 5.203860 4.268398 1.436124 2.793709 24 C 5.537286 4.937720 3.764166 2.455449 2.420118 25 C 4.154429 3.755270 2.486269 3.722422 1.399143 26 C 3.866666 6.242896 5.754611 10.281913 6.760433 27 C 4.885351 7.247021 6.567745 10.532118 7.383044 28 C 6.141404 8.539985 7.921681 11.870648 8.765016 29 C 6.585696 8.989294 8.557561 12.909171 9.551817 30 C 5.872033 8.206554 7.956218 12.714908 9.086094 31 C 4.524480 6.840048 6.597475 11.467993 7.751219 32 H 6.774327 7.957689 7.052855 8.817728 7.121562 33 H 5.701595 7.617266 7.188100 11.214140 8.035743 34 H 2.487021 4.230356 3.210623 7.090592 3.800884 35 H 2.119610 4.263435 4.327904 9.794810 5.699085 36 H 3.490990 1.079658 2.207287 6.609306 2.937697 37 H 4.822158 2.755164 2.728327 4.586174 2.159835 38 H 6.860842 5.079874 4.649978 2.672743 3.404138 39 H 6.179314 5.874419 4.633320 2.675160 3.403462 40 H 3.774515 4.019693 2.683993 4.596739 2.149219 41 H 4.908752 7.154329 6.300320 9.778795 6.929019 42 H 7.651474 10.057420 9.635884 13.929361 10.624351 43 H 6.513394 8.760478 8.651378 13.601926 9.856084 44 H 3.364963 5.100261 4.956960 9.801692 6.065832 45 H 2.568508 3.917448 3.500302 8.041132 4.420130 46 H 2.772278 4.813593 4.207741 8.592668 5.106723 47 H 2.698925 4.504241 4.415919 9.460121 5.607699 48 H 3.440135 5.718212 5.414478 10.252846 6.540399 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786655 2.423851 1.398579 0.000000 25 C 2.412626 2.787746 2.408693 1.386187 0.000000 26 C 8.013325 9.053779 9.017366 7.926553 6.721310 27 C 8.694423 9.601421 9.366907 8.164322 7.084954 28 C 10.077650 10.985408 10.729305 9.507195 8.451353 29 C 10.826223 11.833630 11.705036 10.538847 9.401728 30 C 10.295028 11.402314 11.435750 10.363483 9.137737 31 C 8.936935 10.068050 10.160350 9.137817 7.880390 32 H 7.866701 8.298157 8.033194 7.295563 6.810024 33 H 9.035063 9.989305 10.047196 9.157427 8.112826 34 H 5.114255 5.997725 5.838520 4.730261 3.554170 35 H 6.792621 8.061662 8.388930 7.537091 6.164098 36 H 2.942409 4.260648 5.270332 5.276462 4.277072 37 H 1.084685 2.134244 3.386449 3.871063 3.400017 38 H 2.148072 1.083981 2.155240 3.405051 3.871688 39 H 3.870664 3.405182 2.154724 1.084022 2.148197 40 H 3.393444 3.871322 3.392270 2.143892 1.083593 41 H 8.259319 9.051452 8.684872 7.429741 6.452040 42 H 11.904646 12.901140 12.745056 11.559505 10.443930 43 H 11.017377 12.176815 12.294156 11.268706 10.010351 44 H 7.000545 8.154962 8.480567 7.728941 6.503484 45 H 5.335871 6.428286 6.731680 6.032308 4.856104 46 H 6.466335 7.451929 7.321367 6.158982 4.928271 47 H 6.815244 7.969947 8.110046 7.133870 5.819007 48 H 7.846060 8.947748 8.940606 7.825848 6.543790 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382125 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593555 5.534337 6.330461 7.105597 7.152846 33 H 3.019803 3.469996 3.845168 3.858350 3.447602 34 H 3.197826 3.606702 4.991608 5.875736 5.636248 35 H 2.754180 4.036331 4.995211 5.050254 4.094280 36 H 7.295983 8.321800 9.609469 10.027804 9.200227 37 H 8.305054 9.126343 10.494356 11.127870 10.472505 38 H 10.023816 10.615950 12.000479 12.818249 12.341263 39 H 8.158843 8.213220 9.504289 10.629243 10.594866 40 H 5.918607 6.168116 7.513244 8.512974 8.339951 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083492 44 H 2.740184 3.975955 4.909023 4.966075 4.040704 45 H 3.460738 4.470270 5.690243 6.117328 5.424890 46 H 3.333208 3.681699 4.778953 5.486054 5.257798 47 H 4.013777 4.746866 5.674728 6.000386 5.437272 48 H 2.671091 3.207137 3.963401 4.282209 3.889798 31 32 33 34 35 31 C 0.000000 32 H 6.445913 0.000000 33 H 2.996506 4.159735 0.000000 34 H 4.437077 4.940151 4.869745 0.000000 35 H 2.818407 7.125867 4.747576 3.513627 0.000000 36 H 7.836506 8.765812 8.550657 5.269033 5.208833 37 H 9.093217 8.317920 9.210023 5.642257 6.802825 38 H 10.992896 9.038507 10.823439 7.017081 8.929185 39 H 9.444466 7.353226 9.433122 5.014686 8.076482 40 H 7.139846 6.469290 7.535050 2.781753 5.624284 41 H 3.366509 5.177374 4.032974 3.162785 4.519473 42 H 3.386875 7.870633 4.620492 6.928485 6.058371 43 H 2.134827 7.948880 3.989426 6.558163 4.566263 44 H 2.807698 5.157413 2.724662 3.622860 2.577263 45 H 4.108368 4.585930 3.808676 2.526593 3.065608 46 H 4.264069 7.361920 6.146358 2.675827 3.060784 47 H 4.441067 8.569704 6.762612 3.924968 2.517532 48 H 3.087249 7.838014 5.632260 3.766541 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.338952 0.000000 38 H 4.728231 2.460338 0.000000 39 H 6.286948 4.955023 4.298852 0.000000 40 H 4.741842 4.295193 4.955272 2.475047 0.000000 41 H 8.230040 8.803046 10.088256 7.376099 5.490764 42 H 11.091930 12.211022 13.890068 11.609657 9.535649 43 H 9.704495 11.110598 13.083668 11.552929 9.254536 44 H 5.990914 6.998195 8.950555 8.256175 6.085180 45 H 4.823674 5.433637 7.239474 6.611010 4.565626 46 H 5.825017 6.905046 8.480439 6.379202 4.037557 47 H 5.396740 7.009162 8.906379 7.543310 5.144482 48 H 6.716249 8.127404 9.939397 8.087587 5.699698 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457455 5.962423 4.521269 0.000000 45 H 4.539019 7.172131 6.078916 1.773603 0.000000 46 H 3.520157 6.447646 6.092917 4.761682 4.400307 47 H 4.914629 6.921823 6.018942 4.921168 4.846925 48 H 3.562753 5.185052 4.589805 4.430089 4.751009 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329291 0.0729436 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985524871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561025713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000030 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3276 3017. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3660 3658. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000424 0.000000027 0.000000017 2 9 0.000000393 0.000001251 0.000000593 3 9 -0.000000612 0.000001121 0.000000262 4 8 -0.000000766 -0.000000172 0.000000317 5 7 -0.000000983 -0.000000292 0.000000239 6 7 0.000000712 0.000000340 0.000000087 7 7 0.000000236 -0.000000685 0.000000768 8 7 -0.000000179 -0.000000563 -0.000000486 9 7 -0.000000593 -0.000001789 -0.000001300 10 6 0.000001267 -0.000000438 0.000001075 11 6 0.000000878 0.000000369 0.000001155 12 6 0.000000598 -0.000000330 0.000000136 13 6 0.000000178 0.000000596 -0.000000001 14 6 -0.000000102 -0.000000144 0.000000370 15 6 -0.000000073 0.000000925 0.000000041 16 6 0.000000547 0.000000465 0.000000344 17 6 0.000000100 0.000000298 -0.000000347 18 6 -0.000000066 -0.000000402 -0.000000292 19 6 0.000000126 -0.000001554 -0.000000960 20 6 0.000000047 -0.000000686 -0.000000385 21 6 0.000000211 -0.000001028 -0.000000805 22 6 0.000000290 -0.000001398 -0.000001188 23 6 -0.000000216 -0.000001330 -0.000000479 24 6 -0.000000624 -0.000000732 -0.000000498 25 6 -0.000000135 -0.000000809 -0.000000478 26 6 -0.000000204 0.000000456 0.000000237 27 6 0.000000192 0.000000639 0.000000115 28 6 0.000000430 0.000000555 0.000000137 29 6 -0.000000107 0.000001243 0.000000345 30 6 0.000000079 0.000001066 0.000000735 31 6 -0.000000184 0.000000950 0.000000566 32 1 0.000000494 -0.000000500 0.000000368 33 1 0.000000318 0.000000351 0.000000605 34 1 0.000000118 0.000000340 -0.000000358 35 1 -0.000000192 0.000000544 0.000000238 36 1 0.000000050 -0.000000358 -0.000000064 37 1 -0.000000079 -0.000000833 -0.000000259 38 1 0.000000066 -0.000001470 -0.000000530 39 1 -0.000000313 -0.000001083 -0.000000895 40 1 -0.000000324 -0.000000463 -0.000000615 41 1 -0.000000200 0.000000524 -0.000000029 42 1 -0.000000007 0.000001351 0.000000503 43 1 0.000000067 0.000001343 0.000000774 44 1 -0.000000212 0.000000398 0.000000328 45 1 0.000000417 -0.000000175 0.000000557 46 1 -0.000000474 0.000000603 -0.000000418 47 1 -0.000000498 0.000000640 -0.000000297 48 1 -0.000000249 0.000000839 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000719 RMS 0.000000187 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= -1.10D-09 DEPred=-1.14D-09 R= 9.69D-01 Trust test= 9.69D-01 RLast= 3.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00230 0.00322 0.00360 0.00431 0.00743 Eigenvalues --- 0.00815 0.00949 0.01077 0.01258 0.01504 Eigenvalues --- 0.01597 0.01818 0.01895 0.01984 0.02061 Eigenvalues --- 0.02109 0.02137 0.02155 0.02163 0.02176 Eigenvalues --- 0.02204 0.02218 0.02226 0.02241 0.02260 Eigenvalues --- 0.02273 0.02281 0.02311 0.02390 0.02525 Eigenvalues --- 0.02577 0.02846 0.03027 0.04192 0.04425 Eigenvalues --- 0.04893 0.04969 0.05236 0.05495 0.05595 Eigenvalues --- 0.05620 0.06164 0.06321 0.06583 0.07488 Eigenvalues --- 0.07729 0.08124 0.08674 0.09164 0.11544 Eigenvalues --- 0.13134 0.13914 0.15006 0.15347 0.15397 Eigenvalues --- 0.15691 0.15706 0.15959 0.15988 0.16004 Eigenvalues --- 0.16015 0.16047 0.16059 0.16431 0.17309 Eigenvalues --- 0.18629 0.18832 0.19825 0.20586 0.21288 Eigenvalues --- 0.21949 0.22244 0.22566 0.23010 0.23140 Eigenvalues --- 0.23363 0.23826 0.24235 0.24786 0.24835 Eigenvalues --- 0.25096 0.25291 0.25730 0.26093 0.27318 Eigenvalues --- 0.28407 0.29528 0.29999 0.30037 0.31582 Eigenvalues --- 0.32208 0.32401 0.33697 0.34187 0.34365 Eigenvalues --- 0.34618 0.34735 0.34761 0.34933 0.35310 Eigenvalues --- 0.35381 0.35514 0.35542 0.35567 0.35640 Eigenvalues --- 0.35710 0.35879 0.36088 0.36822 0.36964 Eigenvalues --- 0.38316 0.39685 0.40866 0.41718 0.42603 Eigenvalues --- 0.42948 0.43441 0.44650 0.45853 0.46197 Eigenvalues --- 0.46315 0.47294 0.47559 0.47820 0.48009 Eigenvalues --- 0.48746 0.49509 0.49653 0.50761 0.51223 Eigenvalues --- 0.52361 0.53036 0.53873 0.55475 0.59192 Eigenvalues --- 0.63057 0.66030 1.26997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-2.36745443D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21804 0.01323 0.59798 0.09721 0.07355 Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.492835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988512 7.925148 6.666748 2 9 0 -2.032094 10.800160 2.837373 3 9 0 2.387642 9.510134 -0.021457 4 8 0 1.075910 8.398692 4.442609 5 7 0 1.120328 11.153813 5.092956 6 7 0 2.125780 10.890932 5.957525 7 7 0 2.739744 12.499677 4.489663 8 7 0 -0.505161 7.357805 6.483470 9 7 0 3.779328 4.284802 11.994622 10 6 0 3.068370 11.722543 5.555579 11 6 0 1.508221 12.107759 4.225960 12 6 0 -0.107261 10.392679 5.135209 13 6 0 -0.066061 9.168019 4.179965 14 6 0 -1.360501 8.308931 4.362930 15 6 0 -1.357684 7.090945 3.428094 16 6 0 -1.491119 7.853080 5.792521 17 6 0 -2.205367 7.240698 8.035373 18 6 0 -0.886390 7.012510 7.763407 19 6 0 2.993021 4.750027 11.280896 20 6 0 0.113072 6.438023 8.683199 21 6 0 -0.104028 6.415769 10.065685 22 6 0 0.834636 5.860886 10.920553 23 6 0 2.016615 5.324477 10.398236 24 6 0 2.249151 5.351231 9.019383 25 6 0 1.301619 5.904923 8.172552 26 6 0 0.048612 9.657474 2.738919 27 6 0 1.174550 9.344556 1.979866 28 6 0 1.292228 9.826365 0.686059 29 6 0 0.322378 10.622769 0.099416 30 6 0 -0.806472 10.941935 0.845701 31 6 0 -0.921985 10.458230 2.137357 32 1 0 4.026175 11.775189 6.052876 33 1 0 0.868676 12.478500 3.437737 34 1 0 0.945596 7.984821 5.312582 35 1 0 -2.220461 8.939510 4.125045 36 1 0 -2.753218 7.027905 8.941044 37 1 0 -1.004623 6.851804 10.484429 38 1 0 0.662294 5.848878 11.990678 39 1 0 3.167264 4.937619 8.618017 40 1 0 1.476124 5.923222 7.103259 41 1 0 1.956075 8.733254 2.410518 42 1 0 0.450910 10.982988 -0.913989 43 1 0 -1.596982 11.561114 0.438679 44 1 0 -0.943548 11.046105 4.882727 45 1 0 -0.223665 10.055661 6.165873 46 1 0 -0.469851 6.482161 3.610069 47 1 0 -2.246593 6.478268 3.596304 48 1 0 -1.352103 7.411014 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883087 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657313 4.243056 4.783705 0.000000 5 N 5.457441 3.892362 5.519510 2.831186 0.000000 6 N 5.954398 5.199182 6.141938 3.099751 1.351858 7 N 7.647152 5.328119 5.423241 4.425904 2.190393 8 N 2.553919 5.241694 7.437399 2.783585 4.357226 9 N 9.351044 12.652182 13.176761 9.014735 10.093889 10 C 7.234689 5.852706 6.038334 4.031946 2.081428 11 C 6.608501 4.021419 5.055847 3.740455 1.346163 12 C 4.090957 3.025074 5.796088 2.419829 1.445020 13 C 4.033552 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997429 5.891886 2.439366 3.844581 15 C 3.720803 3.816026 5.637317 2.943098 5.041746 16 C 1.735411 4.208424 7.182824 2.951202 4.266601 17 C 1.718988 6.302301 9.547701 5.001568 5.918660 18 C 2.540568 6.318602 8.806902 4.098758 5.320584 19 C 8.194540 11.539019 12.278774 7.984374 9.099783 20 C 3.987159 7.602872 9.506975 4.770103 6.011912 21 C 4.706511 8.671149 10.841308 6.078094 6.976829 22 C 6.080501 9.897088 11.638575 6.961496 7.877664 23 C 6.763046 10.175549 11.235096 6.767955 7.932874 24 C 6.292301 9.286395 9.952510 5.622310 7.096551 25 C 4.975337 7.971269 9.017693 4.492472 6.088319 26 C 5.258604 2.375871 3.621111 2.354237 2.988159 27 C 6.427493 3.624454 2.346125 2.639979 3.601067 28 C 7.596578 4.077689 1.341832 4.024514 4.605693 29 C 7.833837 3.615441 2.349018 4.937374 5.084700 30 C 6.909913 2.342864 3.606159 4.790532 4.668685 31 C 5.585913 1.356201 4.063618 3.680688 3.659295 32 H 8.025303 6.927681 6.686762 4.764216 3.122740 33 H 6.785089 3.404662 4.804631 4.206846 2.134918 34 H 4.161073 4.787424 5.732194 0.972175 3.181395 35 H 2.842373 2.270595 6.225248 3.355502 4.123210 36 H 2.456182 7.211430 10.626210 6.064421 6.843629 37 H 4.434250 8.667334 11.355520 6.574578 7.217387 38 H 6.781115 10.749787 12.675686 7.977843 8.713823 39 H 7.115220 9.737482 9.805928 5.812643 7.433510 40 H 4.912354 7.368168 8.028598 3.656116 5.614890 41 H 6.574000 4.512184 2.589265 2.239647 3.708511 42 H 8.868347 4.502383 2.591687 5.980163 6.046543 43 H 7.344757 2.553842 4.505050 5.759924 5.404809 44 H 4.135817 2.329998 6.124301 3.358677 2.077349 45 H 3.526236 3.860519 6.737921 2.721044 2.040443 46 H 4.215347 4.656477 5.524660 2.599152 5.152859 47 H 3.474411 4.393260 6.614872 3.929795 5.952885 48 H 4.613710 3.486328 4.917008 3.333121 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436379 6.398712 0.000000 9 N 9.100643 11.175389 7.627122 0.000000 10 C 1.319702 1.359452 5.716822 9.863403 0.000000 11 C 2.204623 1.319010 5.631352 11.256495 2.085748 12 C 2.431240 3.600223 3.344636 9.973127 3.468412 13 C 3.306405 4.366738 2.962401 9.985073 4.271132 14 C 4.622079 5.864335 2.476476 10.042618 5.717522 15 C 5.742163 6.868058 3.183289 10.375391 6.750396 16 C 4.726281 6.417827 1.301853 8.886859 5.984800 17 C 6.033283 8.042577 2.304955 7.760770 7.351777 18 C 5.232259 7.346785 1.379421 6.863854 6.534451 19 C 8.173194 10.307379 6.484835 1.159361 9.022245 20 C 5.595417 7.824883 2.463132 5.389185 6.814833 21 C 6.471175 8.728860 3.725669 4.831384 7.652910 22 C 7.183318 9.437125 4.870681 3.508401 8.254183 23 C 7.121604 9.322963 5.081257 2.595482 8.092760 24 C 6.330757 8.476988 4.247756 3.511518 7.298128 25 C 5.517778 7.689126 2.868505 4.834464 6.619265 26 C 4.024359 4.287821 4.429086 11.333661 4.617036 27 C 4.372401 4.324777 5.201063 11.518737 4.693304 28 C 5.442101 4.869219 6.552432 12.836595 5.519275 29 C 6.135276 5.351701 7.218099 13.914606 6.206423 30 C 5.893339 5.317956 6.687392 13.771181 6.148715 31 C 4.906096 4.807193 5.354911 12.545087 5.404226 32 H 2.098215 2.150215 6.342847 9.564057 1.080494 33 H 3.232648 2.146600 6.114363 12.199544 3.145692 34 H 3.202228 4.927483 1.966933 8.146769 4.305321 35 H 5.104492 6.116483 3.317561 10.935904 6.145196 36 H 6.901376 8.940230 3.346979 7.715122 8.209257 37 H 6.826920 9.047429 4.063641 5.635279 8.037844 38 H 7.997690 10.237879 5.828307 3.487442 9.038786 39 H 6.603396 8.626170 4.888793 3.493172 7.444697 40 H 5.139348 7.188698 2.523422 5.649300 6.209887 41 H 4.155193 4.372976 4.953633 10.722314 4.479337 42 H 7.073285 6.061234 8.293276 14.918991 7.018073 43 H 6.690722 6.008208 7.443076 14.676145 6.926344 44 H 3.255771 3.979197 4.044517 10.890354 4.123807 45 H 2.502195 4.191025 2.731032 9.126942 3.740114 46 H 5.628953 6.876458 3.004069 9.653219 6.615559 47 H 6.645645 7.868863 3.484522 10.566681 7.719456 48 H 6.080907 6.860948 4.186636 11.334629 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832531 3.921638 2.558874 1.535388 0.000000 16 C 5.436216 2.965921 2.521942 1.506184 2.487804 17 C 7.210454 4.769485 4.812002 3.916855 4.687005 18 C 6.649004 4.352012 4.261480 3.669977 4.361560 19 C 10.301115 8.900603 8.905047 8.914999 9.277663 20 C 7.345701 5.317526 5.269164 4.933197 5.495959 21 C 8.312670 6.334463 6.497540 6.138746 6.788604 22 C 9.181215 7.409083 7.562004 7.335800 7.902927 23 C 9.185226 7.609006 7.601135 7.532383 7.942870 24 C 8.317244 6.786433 6.583923 6.592430 6.877382 25 C 7.354825 5.599138 5.334707 5.232529 5.566725 26 C 3.216464 2.511380 1.526214 2.538027 3.006609 27 C 3.576530 3.563396 2.531939 3.630152 3.686236 28 C 4.216907 4.698321 3.806015 4.781105 4.692900 29 C 4.543103 5.059323 4.349490 5.134539 5.135804 30 C 4.259471 4.380692 3.848676 4.428382 4.669337 31 C 3.604040 3.107280 2.563103 3.124893 3.632415 32 H 3.128629 4.454070 5.201109 6.624737 7.603786 33 H 1.080631 2.860859 3.519080 4.817730 5.829453 34 H 4.300687 2.633960 1.925157 2.514949 3.107315 35 H 4.893981 2.756401 2.167181 1.092588 2.155763 36 H 8.136142 5.727755 5.871012 4.953768 5.687188 37 H 8.550315 6.477438 6.781742 6.302588 7.069209 38 H 10.008998 8.260496 8.517890 8.265960 8.884869 39 H 8.570502 7.253285 6.931593 7.069099 7.214380 40 H 6.821171 5.133846 4.631705 4.609496 4.785488 41 H 3.857938 3.799341 2.721948 3.871905 3.835836 42 H 5.366758 6.103509 5.432287 6.186895 6.105136 43 H 4.927941 5.063784 4.697643 5.102192 5.382961 44 H 2.751295 1.090912 2.188850 2.817119 4.234472 45 H 3.312673 1.090596 2.180958 2.755733 4.191775 46 H 5.994951 4.213036 2.775187 2.167291 1.091779 47 H 6.796047 4.718854 3.511429 2.173522 1.092623 48 H 5.799537 4.243882 2.822657 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716971 3.036166 2.503733 3.720638 1.399606 22 C 5.972829 4.412456 3.775677 2.454075 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537283 4.937721 3.764165 2.455449 2.420117 25 C 4.154426 3.755272 2.486269 3.722422 1.399143 26 C 3.866665 6.242888 5.754610 10.281923 6.760435 27 C 4.885349 7.247015 6.567743 10.532126 7.383044 28 C 6.141403 8.539980 7.921680 11.870656 8.765017 29 C 6.585696 8.989289 8.557561 12.909180 9.551819 30 C 5.872036 8.206549 7.956219 12.714919 9.086098 31 C 4.524483 6.840042 6.597476 11.468005 7.751222 32 H 6.774309 7.957640 7.052824 8.817738 7.121539 33 H 5.701592 7.617255 7.188096 11.214155 8.035743 34 H 2.487022 4.230352 3.210624 7.090600 3.800887 35 H 2.119610 4.263432 4.327903 9.794813 5.699086 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822161 2.755159 2.728327 4.586173 2.159835 38 H 6.860843 5.079871 4.649977 2.672743 3.404138 39 H 6.179310 5.874420 4.633319 2.675159 3.403462 40 H 3.774509 4.019696 2.683992 4.596739 2.149219 41 H 4.908748 7.154322 6.300317 9.778802 6.929017 42 H 7.651476 10.057416 9.635884 13.929370 10.624352 43 H 6.513398 8.760473 8.651380 13.601938 9.856088 44 H 3.364961 5.100243 4.956962 9.801721 6.065843 45 H 2.568500 3.917421 3.500298 8.041162 4.420139 46 H 2.772274 4.813596 4.207730 8.592634 5.106701 47 H 2.698929 4.504257 4.415916 9.460091 5.607686 48 H 3.440136 5.718218 5.414472 10.252821 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013330 9.053787 9.017374 7.926559 6.721312 27 C 8.694425 9.601426 9.366913 8.164326 7.084955 28 C 10.077653 10.985412 10.729311 9.507198 8.451354 29 C 10.826228 11.833636 11.705043 10.538851 9.401730 30 C 10.295034 11.402322 11.435759 10.363488 9.137740 31 C 8.936942 10.068059 10.160359 9.137823 7.880393 32 H 7.866677 8.298144 8.033192 7.295562 6.810012 33 H 9.035074 9.989320 10.047207 9.157426 8.112819 34 H 5.114258 5.997729 5.838526 4.730267 3.554175 35 H 6.792625 8.061666 8.388933 7.537089 6.164096 36 H 2.942403 4.260644 5.270330 5.276463 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259319 9.051454 8.684876 7.429743 6.452040 42 H 11.904650 12.901146 12.745062 11.559509 10.443931 43 H 11.017384 12.176824 12.294165 11.268712 10.010354 44 H 7.000561 8.154984 8.480591 7.728961 6.503497 45 H 5.335884 6.428306 6.731705 6.032329 4.856118 46 H 6.466314 7.451902 7.321336 6.158949 4.928241 47 H 6.815232 7.969928 8.110022 7.133843 5.818985 48 H 7.846049 8.947731 8.940584 7.825822 6.543768 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593571 5.534361 6.330490 7.105623 7.152864 33 H 3.019775 3.469951 3.845120 3.858311 3.447579 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754181 4.036330 4.995210 5.050256 4.094286 36 H 7.295975 8.321793 9.609464 10.027798 9.200220 37 H 8.305060 9.126347 10.494360 11.127875 10.472513 38 H 10.023825 10.615957 12.000485 12.818257 12.341274 39 H 8.158849 8.213224 9.504292 10.629246 10.594871 40 H 5.918606 6.168114 7.513242 8.512973 8.339950 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740181 3.975955 4.909021 4.966070 4.040696 45 H 3.460738 4.470272 5.690244 6.117326 5.424885 46 H 3.333215 3.681701 4.778960 5.486069 5.257816 47 H 4.013779 4.746861 5.674727 6.000393 5.437287 48 H 2.671093 3.207128 3.963399 4.282219 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445925 0.000000 33 H 2.996489 4.159736 0.000000 34 H 4.437078 4.940131 4.869714 0.000000 35 H 2.818414 7.125874 4.747590 3.513629 0.000000 36 H 7.836498 8.765752 8.550643 5.269028 5.208830 37 H 9.093225 8.317891 9.210039 5.642259 6.802833 38 H 10.992907 9.038494 10.823460 7.017086 8.929192 39 H 9.444472 7.353234 9.433118 5.014694 8.076479 40 H 7.139846 6.469281 7.535033 2.781758 5.624277 41 H 3.366510 5.177399 4.032926 3.162783 4.519469 42 H 3.386875 7.870661 4.620455 6.928485 6.058374 43 H 2.134826 7.948895 3.989413 6.558163 4.566271 44 H 2.807689 5.157418 2.724685 3.622858 2.577272 45 H 4.108364 4.585923 3.808686 2.526590 3.065610 46 H 4.264086 7.361909 6.146335 2.675823 3.060784 47 H 4.441081 8.569699 6.762605 3.924968 2.517530 48 H 3.087269 7.838014 5.632245 3.766535 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338939 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741847 4.295192 4.955271 2.475047 0.000000 41 H 8.230033 8.803047 10.088259 7.376101 5.490761 42 H 11.091925 12.211027 13.890076 11.609660 9.535647 43 H 9.704488 11.110607 13.083679 11.552935 9.254536 44 H 5.990891 6.998211 8.950579 8.256196 6.085187 45 H 4.823642 5.433647 7.239496 6.611034 4.565636 46 H 5.825024 6.905030 8.480414 6.379166 4.037525 47 H 5.396760 7.009157 8.906362 7.543278 5.144457 48 H 6.716259 8.127399 9.939382 8.087556 5.699671 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457456 5.962417 4.521258 0.000000 45 H 4.539023 7.172129 6.078910 1.773605 0.000000 46 H 3.520151 6.447662 6.092939 4.761684 4.400301 47 H 4.914618 6.921832 6.018962 4.921172 4.846923 48 H 3.562735 5.185062 4.589832 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991554246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5567054690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000043 0.000010 -0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3661 3659. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000172 0.000000303 0.000000015 2 9 0.000000222 0.000000802 0.000000629 3 9 -0.000000217 0.000000884 0.000000101 4 8 -0.000000077 0.000000048 -0.000000094 5 7 0.000000329 0.000000108 0.000000416 6 7 0.000000508 -0.000000690 0.000000564 7 7 0.000000116 -0.000000169 0.000000902 8 7 -0.000000217 -0.000000086 0.000000059 9 7 -0.000000191 -0.000001757 -0.000001026 10 6 0.000000337 -0.000000257 0.000000238 11 6 0.000000825 0.000000386 0.000000607 12 6 0.000000116 0.000000055 0.000000489 13 6 -0.000000011 0.000000281 0.000000027 14 6 -0.000000111 0.000000437 0.000000013 15 6 -0.000000241 0.000000788 -0.000000163 16 6 0.000000146 0.000000141 0.000000035 17 6 0.000000001 -0.000000331 -0.000000074 18 6 0.000000116 -0.000000297 -0.000000586 19 6 -0.000000140 -0.000001684 -0.000001092 20 6 -0.000000116 -0.000000682 -0.000000393 21 6 -0.000000011 -0.000000900 -0.000000466 22 6 -0.000000008 -0.000001286 -0.000000613 23 6 -0.000000163 -0.000001283 -0.000000688 24 6 -0.000000174 -0.000001027 -0.000000775 25 6 -0.000000268 -0.000000725 -0.000000628 26 6 -0.000000146 0.000000709 0.000000288 27 6 -0.000000016 0.000000609 0.000000071 28 6 -0.000000055 0.000000905 0.000000182 29 6 -0.000000058 0.000001136 0.000000468 30 6 0.000000080 0.000001136 0.000000661 31 6 -0.000000027 0.000000967 0.000000456 32 1 0.000000431 -0.000000671 0.000000472 33 1 0.000000349 0.000000360 0.000000875 34 1 -0.000000054 -0.000000139 -0.000000034 35 1 -0.000000046 0.000000689 0.000000177 36 1 -0.000000017 -0.000000362 -0.000000168 37 1 0.000000066 -0.000000898 -0.000000285 38 1 0.000000026 -0.000001441 -0.000000588 39 1 -0.000000296 -0.000001037 -0.000000922 40 1 -0.000000246 -0.000000495 -0.000000608 41 1 -0.000000135 0.000000421 -0.000000056 42 1 -0.000000045 0.000001345 0.000000523 43 1 0.000000134 0.000001321 0.000000766 44 1 0.000000273 0.000000347 0.000000588 45 1 0.000000261 -0.000000107 0.000000455 46 1 -0.000000365 0.000000480 -0.000000381 47 1 -0.000000394 0.000000758 -0.000000280 48 1 -0.000000318 0.000000907 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001757 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000089 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -1.72D-10 DEPred=-5.49D-11 R= 3.14D+00 Trust test= 3.14D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00002 0.00031 0.00165 0.00213 0.00332 Eigenvalues --- 0.00664 0.00906 0.01015 0.01216 0.01362 Eigenvalues --- 0.01544 0.01668 0.01803 0.01892 0.01925 Eigenvalues --- 0.02030 0.02100 0.02121 0.02156 0.02172 Eigenvalues --- 0.02189 0.02201 0.02218 0.02227 0.02240 Eigenvalues --- 0.02263 0.02279 0.02306 0.02381 0.02467 Eigenvalues --- 0.02543 0.02710 0.03150 0.03946 0.04186 Eigenvalues --- 0.04289 0.04700 0.04938 0.05465 0.05615 Eigenvalues --- 0.05699 0.05861 0.06234 0.06723 0.06910 Eigenvalues --- 0.07401 0.07781 0.08918 0.09122 0.12168 Eigenvalues --- 0.13091 0.13688 0.14403 0.15067 0.15509 Eigenvalues --- 0.15647 0.15781 0.15952 0.15983 0.16001 Eigenvalues --- 0.16015 0.16045 0.16050 0.16422 0.17446 Eigenvalues --- 0.17815 0.18162 0.19345 0.20368 0.20725 Eigenvalues --- 0.22007 0.22061 0.22487 0.22897 0.23075 Eigenvalues --- 0.23464 0.24099 0.24297 0.24561 0.24800 Eigenvalues --- 0.24992 0.25397 0.26010 0.26349 0.27973 Eigenvalues --- 0.28831 0.28931 0.29414 0.30904 0.31720 Eigenvalues --- 0.32393 0.32769 0.33871 0.34369 0.34537 Eigenvalues --- 0.34672 0.34823 0.34944 0.35270 0.35363 Eigenvalues --- 0.35498 0.35547 0.35573 0.35677 0.35860 Eigenvalues --- 0.35983 0.36051 0.36615 0.37242 0.37810 Eigenvalues --- 0.39366 0.40074 0.41095 0.42000 0.43069 Eigenvalues --- 0.43534 0.44366 0.45692 0.46122 0.46412 Eigenvalues --- 0.47066 0.47678 0.47762 0.48087 0.48468 Eigenvalues --- 0.49268 0.50265 0.50459 0.51187 0.52524 Eigenvalues --- 0.53542 0.54000 0.56178 0.58635 0.63301 Eigenvalues --- 0.67473 0.73236 1.28191 Eigenvalue 1 is 1.83D-05 Eigenvector: D13 D12 D65 D66 D63 1 0.28406 0.26953 0.25452 0.24525 0.24209 D67 D64 D68 D9 D14 1 0.23348 0.23282 0.22421 -0.22332 0.16762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-5.01780522D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.13047 0.42920 0.03434 -0.54917 -0.04484 Iteration 1 RMS(Cart)= 0.00004590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.095065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988539 7.925059 6.666716 2 9 0 -2.032090 10.800185 2.837395 3 9 0 2.387632 9.510172 -0.021463 4 8 0 1.075901 8.398671 4.442589 5 7 0 1.120347 11.153781 5.092963 6 7 0 2.125822 10.890840 5.957489 7 7 0 2.739779 12.499628 4.489673 8 7 0 -0.505164 7.357809 6.483470 9 7 0 3.779348 4.284900 11.994650 10 6 0 3.068420 11.722444 5.555549 11 6 0 1.508239 12.107749 4.225992 12 6 0 -0.107249 10.392661 5.135212 13 6 0 -0.066066 9.168008 4.179959 14 6 0 -1.360511 8.308926 4.362926 15 6 0 -1.357704 7.090948 3.428078 16 6 0 -1.491129 7.853062 5.792513 17 6 0 -2.205391 7.240625 8.035346 18 6 0 -0.886401 7.012489 7.763398 19 6 0 2.993030 4.750102 11.280922 20 6 0 0.113067 6.438029 8.683199 21 6 0 -0.104045 6.415773 10.065683 22 6 0 0.834624 5.860914 10.920561 23 6 0 2.016620 5.324532 10.398256 24 6 0 2.249168 5.351290 9.019405 25 6 0 1.301632 5.904956 8.172564 26 6 0 0.048603 9.657477 2.738916 27 6 0 1.174541 9.344568 1.979859 28 6 0 1.292219 9.826393 0.686058 29 6 0 0.322368 10.622805 0.099425 30 6 0 -0.806479 10.941965 0.845716 31 6 0 -0.921990 10.458247 2.137367 32 1 0 4.026242 11.775048 6.052817 33 1 0 0.868680 12.478538 3.437803 34 1 0 0.945595 7.984817 5.312571 35 1 0 -2.220469 8.939510 4.125049 36 1 0 -2.753247 7.027803 8.941007 37 1 0 -1.004655 6.851788 10.484418 38 1 0 0.662272 5.848904 11.990684 39 1 0 3.167294 4.937697 8.618047 40 1 0 1.476146 5.923256 7.103273 41 1 0 1.956066 8.733261 2.410503 42 1 0 0.450900 10.983035 -0.913976 43 1 0 -1.596988 11.561152 0.438704 44 1 0 -0.943532 11.046097 4.882739 45 1 0 -0.223656 10.055633 6.165873 46 1 0 -0.469871 6.482161 3.610043 47 1 0 -2.246613 6.478272 3.596290 48 1 0 -1.352129 7.411026 2.383727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883119 0.000000 3 F 8.726256 5.419515 0.000000 4 O 4.657330 4.243056 4.783705 0.000000 5 N 5.457499 3.892362 5.519494 2.831182 0.000000 6 N 5.954456 5.199177 6.141877 3.099703 1.351859 7 N 7.647211 5.328120 5.423209 4.425896 2.190393 8 N 2.553919 5.241690 7.437411 2.783586 4.357201 9 N 9.351039 12.652157 13.176771 9.014730 10.093815 10 C 7.234748 5.852702 6.038268 4.031908 2.081430 11 C 6.608558 4.021424 5.055849 3.740466 1.346163 12 C 4.091014 3.025071 5.796078 2.419828 1.445020 13 C 4.033576 2.886473 4.877464 1.401764 2.486855 14 C 2.846977 2.997438 5.891895 2.439365 3.844582 15 C 3.720771 3.816037 5.637333 2.943095 5.041745 16 C 1.735411 4.208432 7.182835 2.951207 4.266605 17 C 1.718987 6.302317 9.547715 5.001584 5.918694 18 C 2.540567 6.318604 8.806916 4.098768 5.320580 19 C 8.194536 11.538998 12.278789 7.984374 9.099718 20 C 3.987157 7.602864 9.506989 4.770109 6.011882 21 C 4.706509 8.671135 10.841323 6.078104 6.976805 22 C 6.080498 9.897071 11.638590 6.961504 7.877624 23 C 6.763043 10.175532 11.235113 6.767957 7.932816 24 C 6.292297 9.286382 9.952526 5.622307 7.096484 25 C 4.975335 7.971261 9.017708 4.492469 6.088265 26 C 5.258623 2.375871 3.621111 2.354238 2.988159 27 C 6.427509 3.624455 2.346125 2.639980 3.601056 28 C 7.596594 4.077689 1.341831 4.024514 4.605683 29 C 7.833853 3.615441 2.349017 4.937374 5.084696 30 C 6.909932 2.342864 3.606158 4.790532 4.668687 31 C 5.585935 1.356202 4.063618 3.680688 3.659297 32 H 8.025363 6.927676 6.686672 4.764165 3.122742 33 H 6.785145 3.404677 4.804678 4.206882 2.134918 34 H 4.161093 4.787421 5.732198 0.972174 3.181368 35 H 2.842378 2.270607 6.225256 3.355502 4.123216 36 H 2.456182 7.211451 10.626225 6.064439 6.843674 37 H 4.434248 8.667319 11.355533 6.574591 7.217379 38 H 6.781112 10.749766 12.675702 7.977853 8.713788 39 H 7.115216 9.737469 9.805944 5.812634 7.433432 40 H 4.912353 7.368166 8.028613 3.656106 5.614831 41 H 6.574014 4.512183 2.589266 2.239646 3.708494 42 H 8.868362 4.502383 2.591686 5.980163 6.046539 43 H 7.344775 2.553841 4.505050 5.759924 5.404812 44 H 4.135881 2.329992 6.124289 3.358676 2.077352 45 H 3.526297 3.860513 6.737913 2.721043 2.040443 46 H 4.215317 4.656484 5.524672 2.599145 5.152851 47 H 3.474358 4.393276 6.614891 3.929791 5.952885 48 H 4.613682 3.486339 4.917028 3.333120 5.240354 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436333 6.398686 0.000000 9 N 9.100544 11.175292 7.627118 0.000000 10 C 1.319702 1.359453 5.716781 9.863291 0.000000 11 C 2.204622 1.319010 5.631334 11.256418 2.085749 12 C 2.431240 3.600222 3.344617 9.973078 3.468412 13 C 3.306378 4.366736 2.962396 9.985057 4.271112 14 C 4.622058 5.864335 2.476479 10.042617 5.717507 15 C 5.742129 6.868054 3.183309 10.375422 6.750368 16 C 4.726271 6.417830 1.301853 8.886856 5.984794 17 C 6.033320 8.042612 2.304956 7.760767 7.351814 18 C 5.232246 7.346779 1.379422 6.863851 6.534439 19 C 8.173105 10.307296 6.484832 1.159361 9.022147 20 C 5.595373 7.824849 2.463132 5.389183 6.814789 21 C 6.471150 8.728833 3.725666 4.831385 7.652883 22 C 7.183274 9.437079 4.870678 3.508403 8.254134 23 C 7.121524 9.322892 5.081256 2.595481 8.092674 24 C 6.330652 8.476905 4.247757 3.511513 7.298019 25 C 5.517688 7.689061 2.868507 4.834460 6.619175 26 C 4.024330 4.287820 4.429087 11.333651 4.617012 27 C 4.372349 4.324759 5.201070 11.518737 4.693254 28 C 5.442052 4.869200 6.552441 12.836597 5.519225 29 C 6.135243 5.351693 7.218104 13.914601 6.206392 30 C 5.893321 5.317958 6.687394 13.771168 6.148700 31 C 4.906080 4.807195 5.354910 12.545071 5.404214 32 H 2.098216 2.150215 6.342800 9.563924 1.080494 33 H 3.232648 2.146599 6.114360 12.199481 3.145693 34 H 3.202159 4.927452 1.966938 8.146761 4.305262 35 H 5.104485 6.116490 3.317558 10.935896 6.145193 36 H 6.901430 8.940279 3.346980 7.715119 8.209311 37 H 6.826925 9.047422 4.063636 5.635282 8.037847 38 H 7.997658 10.237838 5.828303 3.487448 9.038749 39 H 6.603268 8.626068 4.888795 3.493165 7.444560 40 H 5.139239 7.188625 2.523428 5.649294 6.209780 41 H 4.155126 4.372947 4.953643 10.722320 4.479269 42 H 7.073252 6.061225 8.293282 14.918988 7.018040 43 H 6.690712 6.008214 7.443075 14.676128 6.926337 44 H 3.255784 3.979200 4.044499 10.890302 4.123819 45 H 2.502207 4.191027 2.731001 9.126886 3.740123 46 H 5.628905 6.876446 3.004095 9.653261 6.615517 47 H 6.645615 7.868860 3.484542 10.566719 7.719431 48 H 6.080873 6.860947 4.186654 11.334662 6.941904 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335061 1.553699 0.000000 14 C 4.762303 2.551282 1.564316 0.000000 15 C 5.832545 3.921639 2.558873 1.535389 0.000000 16 C 5.436226 2.965928 2.521947 1.506185 2.487805 17 C 7.210486 4.769518 4.812019 3.916855 4.686991 18 C 6.649002 4.352012 4.261485 3.669979 4.361569 19 C 10.301049 8.900559 8.905035 8.914999 9.277694 20 C 7.345674 5.317506 5.269160 4.933199 5.495978 21 C 8.312644 6.334445 6.497538 6.138744 6.788617 22 C 9.181174 7.409056 7.561999 7.335799 7.902948 23 C 9.185169 7.608967 7.601126 7.532385 7.942900 24 C 8.317183 6.786390 6.583912 6.592434 6.877418 25 C 7.354778 5.599103 5.334698 5.232534 5.566758 26 C 3.216483 2.511378 1.526215 2.538031 3.006612 27 C 3.576540 3.563389 2.531940 3.630158 3.686246 28 C 4.216916 4.698313 3.806015 4.781113 4.692913 29 C 4.543116 5.059317 4.349491 5.134545 5.135814 30 C 4.259488 4.380689 3.848677 4.428387 4.669345 31 C 3.604056 3.107278 2.563104 3.124899 3.632421 32 H 3.128630 4.454071 5.201081 6.624714 7.603744 33 H 1.080630 2.860860 3.519113 4.817760 5.829495 34 H 4.300673 2.633943 1.925152 2.514954 3.107330 35 H 4.893995 2.756406 2.167182 1.092588 2.155762 36 H 8.136183 5.727796 5.871031 4.953768 5.687171 37 H 8.550302 6.477432 6.781742 6.302583 7.069213 38 H 10.008958 8.260471 8.517885 8.265958 8.884886 39 H 8.570429 7.253235 6.931579 7.069106 7.214422 40 H 6.821123 5.133808 4.631695 4.609506 4.785527 41 H 3.857941 3.799331 2.721947 3.871911 3.835848 42 H 5.366770 6.103503 5.432287 6.186902 6.105147 43 H 4.927956 5.063781 4.697643 5.102197 5.382967 44 H 2.751291 1.090913 2.188851 2.817123 4.234475 45 H 3.312669 1.090596 2.180956 2.755729 4.191770 46 H 5.994960 4.213033 2.775182 2.167289 1.091779 47 H 6.796061 4.718856 3.511429 2.173523 1.092624 48 H 5.799556 4.243883 2.822657 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736839 6.615138 5.704503 0.000000 20 C 3.596085 2.537542 1.474780 4.229828 0.000000 21 C 4.716968 3.036166 2.503730 3.720637 1.399605 22 C 5.972826 4.412455 3.775675 2.454074 2.420639 23 C 6.317486 5.203857 4.268396 1.436122 2.793709 24 C 5.537284 4.937717 3.764164 2.455446 2.420116 25 C 4.154428 3.755269 2.486269 3.722419 1.399143 26 C 3.866671 6.242902 5.754617 10.281918 6.760437 27 C 4.885358 7.247030 6.567755 10.532131 7.383053 28 C 6.141412 8.539994 7.921692 11.870663 8.765026 29 C 6.585704 8.989301 8.557569 12.909181 9.551824 30 C 5.872042 8.206562 7.956225 12.714911 9.086097 31 C 4.524489 6.840055 6.597480 11.467994 7.751220 32 H 6.774298 7.957679 7.052810 8.817622 7.121490 33 H 5.701613 7.617286 7.188100 11.214103 8.035725 34 H 2.487032 4.230370 3.210637 7.090598 3.800893 35 H 2.119609 4.263432 4.327901 9.794806 5.699081 36 H 3.490990 1.079659 2.207286 6.609298 2.937696 37 H 4.822155 2.755162 2.728324 4.586173 2.159835 38 H 6.860839 5.079870 4.649975 2.672744 3.404137 39 H 6.179312 5.874416 4.633317 2.675156 3.403460 40 H 3.774515 4.019693 2.683994 4.596736 2.149219 41 H 4.908757 7.154337 6.300331 9.778812 6.929030 42 H 7.651483 10.057428 9.635893 13.929372 10.624358 43 H 6.513402 8.760484 8.651383 13.601925 9.856084 44 H 3.364970 5.100278 4.956961 9.801675 6.065822 45 H 2.568502 3.917457 3.500292 8.041110 4.420110 46 H 2.772276 4.813585 4.207743 8.592677 5.106729 47 H 2.698926 4.504231 4.415921 9.460127 5.607705 48 H 3.440136 5.718206 5.414480 10.252853 6.540403 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013330 9.053785 9.017371 7.926555 6.721311 27 C 8.694434 9.601434 9.366920 8.164331 7.084962 28 C 10.077662 10.985421 10.729320 9.507207 8.451363 29 C 10.826230 11.833638 11.705046 10.538856 9.401736 30 C 10.295030 11.402316 11.435754 10.363486 9.137741 31 C 8.936936 10.068051 10.160351 9.137817 7.880390 32 H 7.866651 8.298092 8.033092 7.295431 6.809905 33 H 9.035049 9.989283 10.047162 9.157385 8.112792 34 H 5.114266 5.997735 5.838527 4.730263 3.554173 35 H 6.792616 8.061657 8.388927 7.537088 6.164096 36 H 2.942405 4.260643 5.270327 5.276457 4.277071 37 H 1.084686 2.134244 3.386449 3.871061 3.400016 38 H 2.148071 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084022 2.148195 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259334 9.051469 8.684888 7.429753 6.452049 42 H 11.904653 12.901148 12.745066 11.559515 10.443938 43 H 11.017374 12.176813 12.294156 11.268706 10.010352 44 H 7.000540 8.154953 8.480551 7.728918 6.503464 45 H 5.335861 6.428272 6.731658 6.032276 4.856071 46 H 6.466338 7.451934 7.321378 6.158997 4.928284 47 H 6.815244 7.969949 8.110056 7.133885 5.819022 48 H 7.846062 8.947751 8.940615 7.825859 6.543800 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593537 5.534295 6.330423 7.105578 7.152840 33 H 3.019827 3.470003 3.845174 3.858364 3.447627 34 H 3.197825 3.606704 4.991611 5.875737 5.636248 35 H 2.754184 4.036336 4.995218 5.050263 4.094292 36 H 7.295991 8.321809 9.609479 10.027812 9.200235 37 H 8.305061 9.126356 10.494368 11.127876 10.472507 38 H 10.023823 10.615965 12.000493 12.818257 12.341265 39 H 8.158844 8.213229 9.504300 10.629251 10.594869 40 H 5.918606 6.168120 7.513252 8.512981 8.339954 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409241 3.869080 3.379066 2.163223 1.083492 44 H 2.740178 3.975947 4.909012 4.966062 4.040691 45 H 3.460735 4.470266 5.690237 6.117321 5.424882 46 H 3.333213 3.681707 4.778968 5.486074 5.257819 47 H 4.013783 4.746872 5.674742 6.000406 5.437297 48 H 2.671096 3.207142 3.963415 4.282231 3.889826 31 32 33 34 35 31 C 0.000000 32 H 6.445907 0.000000 33 H 2.996533 4.159736 0.000000 34 H 4.437077 4.940061 4.869723 0.000000 35 H 2.818420 7.125866 4.747618 3.513632 0.000000 36 H 7.836515 8.765812 8.550680 5.269047 5.208831 37 H 9.093219 8.317902 9.210021 5.642271 6.802819 38 H 10.992897 9.038459 10.823420 7.017093 8.929179 39 H 9.444465 7.353065 9.433072 5.014684 8.076480 40 H 7.139847 6.469151 7.535012 2.781749 5.624283 41 H 3.366509 5.177310 4.032971 3.162786 4.519475 42 H 3.386875 7.870614 4.620503 6.928486 6.058381 43 H 2.134826 7.948883 3.989450 6.558162 4.566277 44 H 2.807685 5.157433 2.724673 3.622844 2.577280 45 H 4.108360 4.585935 3.808679 2.526569 3.065608 46 H 4.264087 7.361850 6.146375 2.675840 3.060782 47 H 4.441090 8.569660 6.762645 3.924983 2.517530 48 H 3.087275 7.837971 5.632296 3.766550 2.474364 36 37 38 39 40 36 H 0.000000 37 H 2.338947 0.000000 38 H 4.728224 2.460337 0.000000 39 H 6.286943 4.955021 4.298850 0.000000 40 H 4.741842 4.295193 4.955271 2.475045 0.000000 41 H 8.230049 8.803062 10.088275 7.376109 5.490768 42 H 11.091939 12.211028 13.890077 11.609667 9.535658 43 H 9.704502 11.110596 13.083665 11.552931 9.254540 44 H 5.990935 6.998198 8.950548 8.256148 6.085156 45 H 4.823687 5.433637 7.239465 6.610973 4.565587 46 H 5.825007 6.905045 8.480443 6.379220 4.037575 47 H 5.396727 7.009157 8.906378 7.543329 5.144503 48 H 6.716242 8.127402 9.939399 8.087601 5.699712 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457447 5.962409 4.521253 0.000000 45 H 4.539015 7.172124 6.078906 1.773605 0.000000 46 H 3.520159 6.447668 6.092941 4.761683 4.400294 47 H 4.914629 6.921846 6.018972 4.921178 4.846919 48 H 3.562749 5.185076 4.589839 4.430097 4.751002 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729439 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5998523752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5574024485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000066 -0.000015 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3670 3669. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3670 3669. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000198 0.000001315 -0.000000151 2 9 0.000000068 0.000000182 0.000000393 3 9 0.000000134 0.000000742 -0.000000184 4 8 -0.000000237 -0.000000377 0.000000034 5 7 0.000001135 -0.000000715 0.000000379 6 7 0.000000374 -0.000000155 0.000001204 7 7 0.000000816 -0.000000498 0.000000984 8 7 -0.000001017 0.000000796 0.000000116 9 7 -0.000000722 -0.000001996 -0.000001136 10 6 -0.000000991 -0.000000260 -0.000000316 11 6 0.000000733 0.000001118 0.000000219 12 6 -0.000000626 -0.000000206 0.000001497 13 6 -0.000000226 0.000000959 -0.000000482 14 6 -0.000000377 0.000000720 -0.000000245 15 6 -0.000000125 0.000000883 -0.000000137 16 6 0.000000872 -0.000001100 -0.000000273 17 6 -0.000000646 -0.000000433 0.000000584 18 6 0.000000792 -0.000000410 -0.000001733 19 6 0.000001392 -0.000001493 -0.000000203 20 6 0.000000025 -0.000000865 -0.000000081 21 6 -0.000000260 -0.000000818 -0.000000221 22 6 -0.000000076 -0.000001232 -0.000000261 23 6 -0.000000941 -0.000001389 -0.000001255 24 6 0.000000082 -0.000001372 -0.000000908 25 6 -0.000000439 -0.000000409 -0.000000775 26 6 0.000000570 0.000000831 0.000000523 27 6 -0.000000605 0.000000480 0.000000101 28 6 -0.000000338 0.000000794 0.000000844 29 6 0.000000132 0.000001092 0.000000172 30 6 -0.000000183 0.000001296 0.000000706 31 6 0.000000000 0.000001098 0.000001068 32 1 0.000000338 -0.000000665 0.000000573 33 1 0.000000102 0.000000241 0.000000658 34 1 0.000000400 -0.000000451 -0.000000027 35 1 -0.000000038 0.000000980 0.000000081 36 1 0.000000145 -0.000000312 -0.000000402 37 1 0.000000229 -0.000000913 -0.000000401 38 1 0.000000071 -0.000001549 -0.000000627 39 1 -0.000000226 -0.000001057 -0.000000854 40 1 -0.000000295 -0.000000430 -0.000000696 41 1 -0.000000116 0.000000357 -0.000000139 42 1 -0.000000101 0.000001399 0.000000437 43 1 0.000000125 0.000001428 0.000000648 44 1 0.000001107 0.000000308 0.000000694 45 1 0.000000180 0.000000190 0.000000382 46 1 -0.000000334 0.000000289 -0.000000449 47 1 -0.000000381 0.000000726 -0.000000349 48 1 -0.000000327 0.000000880 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001996 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001158 RMS 0.000000301 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= 1.93D-10 DEPred=-2.10D-11 R=-9.20D+00 Trust test=-9.20D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00008 0.00145 0.00237 0.00330 0.00418 Eigenvalues --- 0.00633 0.00832 0.00913 0.01062 0.01247 Eigenvalues --- 0.01481 0.01587 0.01679 0.01791 0.01956 Eigenvalues --- 0.02004 0.02098 0.02146 0.02158 0.02167 Eigenvalues --- 0.02173 0.02179 0.02206 0.02215 0.02225 Eigenvalues --- 0.02246 0.02266 0.02279 0.02302 0.02407 Eigenvalues --- 0.02514 0.02768 0.03352 0.04022 0.04183 Eigenvalues --- 0.04754 0.04856 0.05266 0.05322 0.05495 Eigenvalues --- 0.05590 0.05733 0.05947 0.06922 0.07034 Eigenvalues --- 0.07362 0.07817 0.08572 0.09061 0.11215 Eigenvalues --- 0.13067 0.13697 0.14193 0.15016 0.15352 Eigenvalues --- 0.15697 0.15709 0.15954 0.15973 0.15987 Eigenvalues --- 0.16009 0.16018 0.16038 0.16727 0.16938 Eigenvalues --- 0.17779 0.18316 0.19190 0.20316 0.20501 Eigenvalues --- 0.21605 0.22004 0.22146 0.22419 0.22927 Eigenvalues --- 0.23105 0.23396 0.23962 0.24202 0.24718 Eigenvalues --- 0.24821 0.24983 0.25131 0.25966 0.27323 Eigenvalues --- 0.28396 0.28755 0.29950 0.30443 0.31296 Eigenvalues --- 0.31747 0.32066 0.33617 0.34245 0.34485 Eigenvalues --- 0.34503 0.34629 0.34820 0.35182 0.35312 Eigenvalues --- 0.35473 0.35519 0.35544 0.35578 0.35637 Eigenvalues --- 0.35772 0.36032 0.36216 0.36715 0.37158 Eigenvalues --- 0.38296 0.38849 0.40451 0.41443 0.41909 Eigenvalues --- 0.42816 0.43091 0.44882 0.45404 0.45704 Eigenvalues --- 0.46012 0.46515 0.47304 0.47673 0.47688 Eigenvalues --- 0.48209 0.48444 0.49087 0.49468 0.50459 Eigenvalues --- 0.51835 0.53126 0.53809 0.55924 0.58985 Eigenvalues --- 0.62960 0.67389 1.26442 Eigenvalue 1 is 7.91D-05 Eigenvector: D65 D67 D63 D16 D15 1 -0.30436 -0.30108 -0.29584 0.23212 0.22557 D14 D13 D12 D2 D27 1 0.19980 0.19930 0.18426 0.17419 -0.17099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-5.50848027D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.12134 0.41143 0.19159 0.01011 0.26553 Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00001 2.03797 D51 -1.06741 0.00000 0.00000 0.00000 0.00000 -1.06741 D52 -2.13563 0.00000 0.00001 0.00001 0.00002 -2.13561 D53 1.04219 0.00000 0.00000 0.00000 0.00000 1.04219 D54 1.00219 0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.10024 0.00000 0.00000 0.00000 0.00001 3.10025 D56 -1.08982 0.00000 0.00000 0.00000 0.00000 -1.08982 D57 -1.13643 0.00000 0.00001 0.00000 0.00001 -1.13642 D58 0.96162 0.00000 0.00001 0.00000 0.00001 0.96163 D59 3.05474 0.00000 0.00001 0.00000 0.00001 3.05475 D60 3.07976 0.00000 0.00000 0.00000 0.00000 3.07976 D61 -1.10538 0.00000 0.00000 0.00000 0.00000 -1.10537 D62 0.98774 0.00000 0.00000 0.00000 0.00000 0.98775 D63 2.36336 0.00000 -0.00005 -0.00002 -0.00006 2.36330 D64 -0.79125 0.00000 -0.00003 0.00000 -0.00003 -0.79129 D65 -1.77239 0.00000 -0.00005 -0.00002 -0.00007 -1.77246 D66 1.35618 0.00000 -0.00003 0.00000 -0.00003 1.35614 D67 0.30349 0.00000 -0.00004 -0.00002 -0.00006 0.30343 D68 -2.85112 0.00000 -0.00003 0.00000 -0.00003 -2.85115 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01439 D70 3.13977 0.00000 0.00000 -0.00001 -0.00001 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 -0.00001 -0.00001 -0.02702 D73 2.82940 0.00000 0.00001 0.00000 0.00001 2.82941 D74 -0.31148 0.00000 0.00001 0.00000 0.00001 -0.31147 D75 -0.32534 0.00000 0.00001 0.00001 0.00002 -0.32532 D76 2.81696 0.00000 0.00002 0.00001 0.00003 2.81699 D77 3.12944 0.00000 0.00000 0.00001 0.00001 3.12944 D78 -0.03279 0.00000 0.00000 0.00000 0.00001 -0.03278 D79 -0.01287 0.00000 0.00000 0.00000 0.00001 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 -0.00001 -0.00001 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00001 0.00000 3.14011 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 -0.00001 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12945 D93 3.13953 0.00000 0.00001 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00016 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 -0.00001 -0.00001 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 -0.00001 0.02493 D103 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D104 3.13224 0.00000 0.00001 0.00000 0.00001 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10458 0.00000 0.00000 0.00001 0.00001 3.10459 D107 -3.13260 0.00000 -0.00002 -0.00001 -0.00002 -3.13262 D108 -0.00182 0.00000 -0.00001 0.00000 -0.00001 -0.00183 D109 3.14068 0.00000 0.00000 0.00001 0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 -0.00001 -3.13054 D113 -3.14119 0.00000 0.00000 -0.00001 -0.00001 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00001 0.00000 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14132 0.00000 0.00000 0.00001 0.00001 3.14133 D119 -3.13975 0.00000 0.00000 -0.00001 -0.00001 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13230 0.00000 0.00001 0.00001 0.00002 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13968 0.00000 0.00000 -0.00001 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.242559D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988517 7.925134 6.666739 2 9 0 -2.032095 10.800169 2.837385 3 9 0 2.387635 9.510141 -0.021452 4 8 0 1.075906 8.398689 4.442610 5 7 0 1.120331 11.153799 5.092958 6 7 0 2.125800 10.890895 5.957502 7 7 0 2.739745 12.499661 4.489657 8 7 0 -0.505166 7.357791 6.483461 9 7 0 3.779331 4.284841 11.994639 10 6 0 3.068388 11.722506 5.555552 11 6 0 1.508214 12.107758 4.225972 12 6 0 -0.107262 10.392671 5.135221 13 6 0 -0.066066 9.168018 4.179970 14 6 0 -1.360505 8.308924 4.362927 15 6 0 -1.357680 7.090948 3.428078 16 6 0 -1.491125 7.853063 5.792513 17 6 0 -2.205372 7.240684 8.035365 18 6 0 -0.886394 7.012494 7.763397 19 6 0 2.993027 4.750062 11.280908 20 6 0 0.113070 6.438017 8.683195 21 6 0 -0.104034 6.415772 10.065681 22 6 0 0.834634 5.860906 10.920554 23 6 0 2.016617 5.324501 10.398243 24 6 0 2.249153 5.351241 9.019391 25 6 0 1.301620 5.904919 8.172554 26 6 0 0.048612 9.657484 2.738929 27 6 0 1.174549 9.344565 1.979875 28 6 0 1.292226 9.826378 0.686069 29 6 0 0.322377 10.622785 0.099428 30 6 0 -0.806472 10.941951 0.845714 31 6 0 -0.921984 10.458243 2.137370 32 1 0 4.026204 11.775137 6.052829 33 1 0 0.868658 12.478509 3.437761 34 1 0 0.945590 7.984813 5.312580 35 1 0 -2.220467 8.939501 4.125044 36 1 0 -2.753222 7.027892 8.941038 37 1 0 -1.004633 6.851804 10.484419 38 1 0 0.662291 5.848906 11.990679 39 1 0 3.167269 4.937629 8.618030 40 1 0 1.476127 5.923209 7.103261 41 1 0 1.956072 8.733258 2.410523 42 1 0 0.450905 10.983002 -0.913978 43 1 0 -1.596983 11.561128 0.438691 44 1 0 -0.943546 11.046103 4.882739 45 1 0 -0.223664 10.055653 6.165886 46 1 0 -0.469846 6.482163 3.610048 47 1 0 -2.246587 6.478265 3.596277 48 1 0 -1.352096 7.411026 2.383727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883085 0.000000 3 F 8.726234 5.419515 0.000000 4 O 4.657310 4.243055 4.783703 0.000000 5 N 5.457444 3.892359 5.519499 2.831176 0.000000 6 N 5.954409 5.199178 6.141899 3.099720 1.351859 7 N 7.647154 5.328108 5.423220 4.425894 2.190392 8 N 2.553918 5.241693 7.437393 2.783583 4.357226 9 N 9.351042 12.652172 13.176761 9.014732 10.093862 10 C 7.234699 5.852697 6.038291 4.031921 2.081429 11 C 6.608500 4.021411 5.055849 3.740457 1.346164 12 C 4.090955 3.025076 5.796090 2.419827 1.445022 13 C 4.033547 2.886472 4.877463 1.401765 2.486848 14 C 2.846976 2.997434 5.891881 2.439365 3.844581 15 C 3.720810 3.816029 5.637299 2.943094 5.041738 16 C 1.735410 4.208427 7.182818 2.951202 4.266607 17 C 1.718989 6.302297 9.547694 5.001565 5.918659 18 C 2.540568 6.318600 8.806895 4.098754 5.320582 19 C 8.194540 11.539008 12.278770 7.984369 9.099755 20 C 3.987160 7.602867 9.506970 4.770100 6.011903 21 C 4.706508 8.671137 10.841300 6.078087 6.976814 22 C 6.080498 9.897074 11.638567 6.961488 7.877640 23 C 6.763045 10.175539 11.235092 6.767950 7.932849 24 C 6.292303 9.286393 9.952511 5.622311 7.096534 25 C 4.975341 7.971271 9.017694 4.492474 6.088309 26 C 5.258601 2.375871 3.621111 2.354235 2.988143 27 C 6.427488 3.624455 2.346125 2.639976 3.601049 28 C 7.596572 4.077688 1.341832 4.024511 4.605677 29 C 7.833832 3.615441 2.349017 4.937371 5.084688 30 C 6.909909 2.342863 3.606158 4.790530 4.668676 31 C 5.585909 1.356201 4.063618 3.680687 3.659283 32 H 8.025317 6.927672 6.686704 4.764186 3.122741 33 H 6.785081 3.404651 4.804649 4.206852 2.134918 34 H 4.161070 4.787424 5.732191 0.972175 3.181390 35 H 2.842368 2.270603 6.225245 3.355502 4.123215 36 H 2.456184 7.211426 10.626204 6.064417 6.843628 37 H 4.434243 8.667318 11.355509 6.574569 7.217374 38 H 6.781110 10.749768 12.675676 7.977834 8.713796 39 H 7.115224 9.737485 9.805934 5.812648 7.433495 40 H 4.912361 7.368179 8.028604 3.656125 5.614889 41 H 6.573994 4.512184 2.589266 2.239644 3.708495 42 H 8.868340 4.502382 2.591687 5.980161 6.046535 43 H 7.344753 2.553843 4.505049 5.759923 5.404805 44 H 4.135821 2.329999 6.124299 3.358675 2.077349 45 H 3.526241 3.860524 6.737924 2.721046 2.040446 46 H 4.215356 4.656480 5.524640 2.599150 5.152851 47 H 3.474425 4.393265 6.614851 3.929792 5.952882 48 H 4.613716 3.486330 4.916987 3.333117 5.240342 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436377 6.398713 0.000000 9 N 9.100611 11.175363 7.627123 0.000000 10 C 1.319702 1.359451 5.716821 9.863373 0.000000 11 C 2.204624 1.319010 5.631354 11.256473 2.085749 12 C 2.431243 3.600223 3.344634 9.973104 3.468414 13 C 3.306388 4.366729 2.962399 9.985066 4.271117 14 C 4.622073 5.864331 2.476474 10.042618 5.717516 15 C 5.742144 6.868043 3.183293 10.375407 6.750374 16 C 4.726287 6.417832 1.301852 8.886860 5.984805 17 C 6.033292 8.042578 2.304955 7.760768 7.351785 18 C 5.232262 7.346785 1.379420 6.863853 6.534454 19 C 8.173161 10.307352 6.484836 1.159360 9.022214 20 C 5.595410 7.824878 2.463134 5.389183 6.814828 21 C 6.471168 8.728850 3.725668 4.831383 7.652905 22 C 7.183299 9.437105 4.870680 3.508401 8.254166 23 C 7.121576 9.322941 5.081258 2.595482 8.092734 24 C 6.330730 8.476973 4.247759 3.511516 7.298105 25 C 5.517760 7.689119 2.868510 4.834463 6.619251 26 C 4.024329 4.287799 4.429083 11.333654 4.617005 27 C 4.372360 4.324751 5.201058 11.518732 4.693261 28 C 5.442062 4.869192 6.552427 12.836591 5.519231 29 C 6.135247 5.351677 7.218095 13.914600 6.206388 30 C 5.893318 5.317935 6.687389 13.771173 6.148689 31 C 4.906076 4.807172 5.354909 12.545078 5.404202 32 H 2.098215 2.150214 6.342847 9.564025 1.080494 33 H 3.232649 2.146602 6.114363 12.199523 3.145694 34 H 3.202207 4.927478 1.966930 8.146765 4.305305 35 H 5.104496 6.116485 3.317558 10.935901 6.145198 36 H 6.901387 8.940231 3.346979 7.715118 8.209267 37 H 6.826921 9.047421 4.063638 5.635279 8.037846 38 H 7.997671 10.237856 5.828305 3.487442 9.038769 39 H 6.603366 8.626156 4.888798 3.493171 7.444669 40 H 5.139333 7.188698 2.523430 5.649298 6.209875 41 H 4.155149 4.372954 4.953628 10.722311 4.479292 42 H 7.073259 6.061214 8.293271 14.918986 7.018041 43 H 6.690710 6.008193 7.443074 14.676138 6.926326 44 H 3.255778 3.979193 4.044519 10.890332 4.123810 45 H 2.502206 4.191027 2.731036 9.126916 3.740122 46 H 5.628928 6.876443 3.004076 9.653243 6.615533 47 H 6.645634 7.868852 3.484529 10.566706 7.719442 48 H 6.080881 6.860926 4.186639 11.334646 6.941903 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335048 1.553698 0.000000 14 C 4.762294 2.551286 1.564317 0.000000 15 C 5.832527 3.921640 2.558873 1.535388 0.000000 16 C 5.436222 2.965926 2.521943 1.506183 2.487806 17 C 7.210451 4.769478 4.811998 3.916854 4.687014 18 C 6.649003 4.352006 4.261476 3.669974 4.361566 19 C 10.301091 8.900578 8.905038 8.914998 9.277679 20 C 7.345695 5.317514 5.269159 4.933197 5.495969 21 C 8.312656 6.334443 6.497530 6.138741 6.788613 22 C 9.181193 7.409058 7.561992 7.335796 7.902939 23 C 9.185205 7.608983 7.601126 7.532382 7.942885 24 C 8.317234 6.786420 6.583922 6.592434 6.877399 25 C 7.354822 5.599130 5.334708 5.232534 5.566740 26 C 3.216455 2.511377 1.526213 2.538029 3.006607 27 C 3.576524 3.563394 2.531938 3.630150 3.686227 28 C 4.216902 4.698320 3.806013 4.781101 4.692887 29 C 4.543096 5.059324 4.349489 5.134537 5.135793 30 C 4.259462 4.380693 3.848675 4.428382 4.669331 31 C 3.604028 3.107279 2.563102 3.124896 3.632415 32 H 3.128629 4.454072 5.201091 6.624729 7.603759 33 H 1.080631 2.860858 3.519081 4.817732 5.829450 34 H 4.300691 2.633958 1.925156 2.514948 3.107313 35 H 4.893986 2.756410 2.167183 1.092589 2.155762 36 H 8.136137 5.727747 5.871007 4.953767 5.687200 37 H 8.550299 6.477418 6.781729 6.302580 7.069214 38 H 10.008971 8.260468 8.517875 8.265954 8.884880 39 H 8.570495 7.253275 6.931596 7.069106 7.214398 40 H 6.821178 5.133848 4.631714 4.609506 4.785504 41 H 3.857938 3.799339 2.721947 3.871901 3.835825 42 H 5.366756 6.103512 5.432286 6.186891 6.105122 43 H 4.927936 5.063788 4.697643 5.102193 5.382955 44 H 2.751287 1.090912 2.188849 2.817128 4.234478 45 H 3.312673 1.090596 2.180962 2.755745 4.191785 46 H 5.994948 4.213039 2.775188 2.167292 1.091779 47 H 6.796046 4.718859 3.511430 2.173524 1.092624 48 H 5.799529 4.243883 2.822655 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226351 1.365921 0.000000 19 C 7.736841 6.615141 5.704506 0.000000 20 C 3.596087 2.537544 1.474781 4.229829 0.000000 21 C 4.716968 3.036163 2.503732 3.720639 1.399606 22 C 5.972826 4.412453 3.775677 2.454076 2.420638 23 C 6.317487 5.203859 4.268397 1.436124 2.793708 24 C 5.537286 4.937722 3.764165 2.455447 2.420116 25 C 4.154430 3.755275 2.486270 3.722420 1.399143 26 C 3.866665 6.242884 5.754606 10.281915 6.760431 27 C 4.885346 7.247010 6.567737 10.532119 7.383039 28 C 6.141399 8.539974 7.921673 11.870649 8.765011 29 C 6.585694 8.989284 8.557555 12.909173 9.551814 30 C 5.872035 8.206545 7.956215 12.714910 9.086093 31 C 4.524484 6.840038 6.597472 11.467995 7.751218 32 H 6.774315 7.957654 7.052832 8.817706 7.121538 33 H 5.701595 7.617246 7.188091 11.214133 8.035735 34 H 2.487021 4.230349 3.210619 7.090596 3.800884 35 H 2.119608 4.263428 4.327900 9.794809 5.699083 36 H 3.490989 1.079659 2.207288 6.609302 2.937697 37 H 4.822155 2.755153 2.728326 4.586174 2.159835 38 H 6.860839 5.079867 4.649976 2.672744 3.404137 39 H 6.179315 5.874422 4.633319 2.675156 3.403461 40 H 3.774517 4.019701 2.683995 4.596737 2.149219 41 H 4.908743 7.154316 6.300310 9.778796 6.929012 42 H 7.651472 10.057410 9.635878 13.929363 10.624347 43 H 6.513398 8.760469 8.651377 13.601929 9.856084 44 H 3.364972 5.100242 4.956960 9.801698 6.065835 45 H 2.568514 3.917418 3.500295 8.041134 4.420127 46 H 2.772279 4.813610 4.207740 8.592657 5.106717 47 H 2.698934 4.504274 4.415927 9.460115 5.607703 48 H 3.440138 5.718226 5.414477 10.252836 6.540394 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786654 2.423849 1.398578 0.000000 25 C 2.412626 2.787744 2.408692 1.386186 0.000000 26 C 8.013320 9.053774 9.017366 7.926558 6.721313 27 C 8.694416 9.601415 9.366906 8.164325 7.084955 28 C 10.077643 10.985401 10.729304 9.507198 8.451354 29 C 10.826217 11.833625 11.705036 10.538852 9.401731 30 C 10.295023 11.402309 11.435750 10.363488 9.137742 31 C 8.936930 10.068045 10.160350 9.137822 7.880395 32 H 7.866679 8.298132 8.033167 7.295535 6.809996 33 H 9.035056 9.989295 10.047187 9.157418 8.112817 34 H 5.114252 5.997722 5.838522 4.730267 3.554176 35 H 6.792618 8.061659 8.388929 7.537091 6.164099 36 H 2.942399 4.260640 5.270328 5.276463 4.277076 37 H 1.084686 2.134244 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154722 1.084022 2.148195 40 H 3.393443 3.871320 3.392269 2.143892 1.083593 41 H 8.259311 9.051445 8.684870 7.429743 6.452039 42 H 11.904640 12.901134 12.745056 11.559509 10.443932 43 H 11.017373 12.176812 12.294157 11.268712 10.010356 44 H 7.000545 8.154962 8.480571 7.728950 6.503493 45 H 5.335864 6.428279 6.731680 6.032314 4.856109 46 H 6.466330 7.451922 7.321358 6.158972 4.928262 47 H 6.815249 7.969949 8.110045 7.133865 5.819005 48 H 7.846056 8.947742 8.940598 7.825839 6.543782 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823778 2.428194 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394685 2.379188 2.721811 2.393474 1.384085 32 H 5.593535 5.534309 6.330435 7.105578 7.152832 33 H 3.019773 3.469957 3.845128 3.858316 3.447575 34 H 3.197824 3.606698 4.991605 5.875733 5.636246 35 H 2.754185 4.036330 4.995209 5.050256 4.094288 36 H 7.295970 8.321788 9.609458 10.027793 9.200215 37 H 8.305046 9.126334 10.494347 11.127862 10.472498 38 H 10.023810 10.615943 12.000471 12.818242 12.341257 39 H 8.158853 8.213228 9.504296 10.629251 10.594875 40 H 5.918615 6.168121 7.513249 8.512981 8.339959 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403310 2.146101 1.083175 2.163146 43 H 3.409243 3.869081 3.379066 2.163222 1.083493 44 H 2.740176 3.975950 4.909017 4.966068 4.040694 45 H 3.460738 4.470272 5.690244 6.117329 5.424888 46 H 3.333213 3.681691 4.778946 5.486057 5.257810 47 H 4.013778 4.746852 5.674713 6.000381 5.437280 48 H 2.671090 3.207118 3.963383 4.282205 3.889810 31 32 33 34 35 31 C 0.000000 32 H 6.445898 0.000000 33 H 2.996479 4.159737 0.000000 34 H 4.437076 4.940112 4.869719 0.000000 35 H 2.818419 7.125874 4.747592 3.513629 0.000000 36 H 7.836494 8.765769 8.550632 5.269024 5.208826 37 H 9.093210 8.317904 9.210018 5.642252 6.802822 38 H 10.992890 9.038484 10.823430 7.017077 8.929182 39 H 9.444476 7.353199 9.433115 5.014697 8.076484 40 H 7.139856 6.469263 7.535043 2.781766 5.624286 41 H 3.366510 5.177342 4.032938 3.162780 4.519468 42 H 3.386875 7.870619 4.620464 6.928483 6.058372 43 H 2.134828 7.948873 3.989410 6.558163 4.566274 44 H 2.807685 5.157423 2.724671 3.622857 2.577286 45 H 4.108365 4.585934 3.808683 2.526591 3.065624 46 H 4.264085 7.361876 6.146335 2.675824 3.060785 47 H 4.441082 8.569680 6.762603 3.924968 2.517530 48 H 3.087268 7.837977 5.632239 3.766533 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338931 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741850 4.295193 4.955270 2.475046 0.000000 41 H 8.230027 8.803036 10.088248 7.376106 5.490767 42 H 11.091919 12.211014 13.890062 11.609666 9.535655 43 H 9.704484 11.110592 13.083663 11.552940 9.254547 44 H 5.990888 6.998192 8.950552 8.256188 6.085193 45 H 4.823636 5.433626 7.239465 6.611021 4.565638 46 H 5.825039 6.905043 8.480433 6.379191 4.037547 47 H 5.396780 7.009171 8.906383 7.543301 5.144475 48 H 6.716269 8.127403 9.939392 8.087576 5.699688 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457453 5.962416 4.521260 0.000000 45 H 4.539022 7.172133 6.078916 1.773608 0.000000 46 H 3.520137 6.447646 6.092932 4.761689 4.400311 47 H 4.914605 6.921815 6.018956 4.921183 4.846938 48 H 3.562722 5.185044 4.589824 4.430097 4.751014 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773418 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729436 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6009485801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5584985560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000050 0.000012 -0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2862 882. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000378 -0.000000029 0.000000536 2 9 0.000000047 0.000000941 0.000001084 3 9 -0.000000068 0.000001027 0.000000379 4 8 -0.000000160 -0.000000274 -0.000000001 5 7 0.000000230 0.000000273 0.000001488 6 7 -0.000000381 -0.000000811 0.000000932 7 7 0.000000705 0.000000684 -0.000000063 8 7 0.000000596 -0.000001089 0.000000149 9 7 0.000000738 -0.000002061 -0.000000438 10 6 -0.000000213 -0.000000090 0.000000337 11 6 0.000000617 -0.000000711 0.000000137 12 6 0.000001265 0.000000755 -0.000000160 13 6 -0.000000022 -0.000000751 0.000000750 14 6 -0.000000228 0.000001059 -0.000001102 15 6 -0.000000787 0.000000413 -0.000000550 16 6 0.000000095 0.000001133 -0.000000420 17 6 0.000000669 -0.000000712 -0.000000516 18 6 -0.000000764 0.000000257 0.000000952 19 6 -0.000001433 -0.000001336 -0.000001504 20 6 -0.000000687 -0.000000405 -0.000000755 21 6 -0.000000001 -0.000000552 -0.000000604 22 6 -0.000000316 -0.000001510 -0.000000011 23 6 0.000000422 -0.000001710 -0.000000213 24 6 0.000000290 -0.000001062 -0.000001224 25 6 -0.000000723 -0.000000645 -0.000000979 26 6 -0.000000819 0.000000813 -0.000000349 27 6 -0.000000278 0.000000686 0.000000004 28 6 -0.000000043 0.000000790 -0.000000596 29 6 -0.000000439 0.000001020 0.000000929 30 6 0.000000202 0.000001234 0.000000286 31 6 0.000000379 0.000000334 0.000000060 32 1 0.000000532 -0.000000739 0.000000602 33 1 0.000000581 0.000000775 0.000001507 34 1 0.000000085 -0.000000099 -0.000000124 35 1 0.000000206 0.000000717 0.000000125 36 1 0.000000071 -0.000000272 -0.000000456 37 1 0.000000352 -0.000001010 -0.000000398 38 1 0.000000099 -0.000001446 -0.000000680 39 1 -0.000000221 -0.000001000 -0.000000909 40 1 -0.000000274 -0.000000365 -0.000000745 41 1 -0.000000055 0.000000465 0.000000001 42 1 0.000000132 0.000001394 0.000000560 43 1 0.000000251 0.000001321 0.000001014 44 1 0.000000243 0.000000191 0.000001070 45 1 0.000000175 -0.000000072 0.000000013 46 1 -0.000000053 0.000000455 -0.000000083 47 1 -0.000000259 0.000000982 -0.000000176 48 1 -0.000000379 0.000001035 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002061 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002204 RMS 0.000000316 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 2.82D-11 DEPred=-1.24D-10 R=-2.27D-01 Trust test=-2.27D-01 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00015 0.00237 0.00379 0.00481 0.00579 Eigenvalues --- 0.00692 0.00782 0.01117 0.01281 0.01509 Eigenvalues --- 0.01626 0.01765 0.01813 0.01990 0.02039 Eigenvalues --- 0.02118 0.02142 0.02156 0.02157 0.02171 Eigenvalues --- 0.02189 0.02210 0.02214 0.02228 0.02245 Eigenvalues --- 0.02266 0.02284 0.02310 0.02366 0.02472 Eigenvalues --- 0.02549 0.02876 0.03445 0.04305 0.04638 Eigenvalues --- 0.04964 0.05129 0.05176 0.05269 0.05478 Eigenvalues --- 0.05614 0.05848 0.05992 0.06851 0.07639 Eigenvalues --- 0.07792 0.07946 0.08746 0.09110 0.11320 Eigenvalues --- 0.13357 0.13711 0.14598 0.15315 0.15605 Eigenvalues --- 0.15709 0.15762 0.15944 0.15962 0.15995 Eigenvalues --- 0.16017 0.16033 0.16056 0.16654 0.16969 Eigenvalues --- 0.17793 0.18401 0.19928 0.20432 0.21282 Eigenvalues --- 0.21614 0.22256 0.22380 0.22948 0.23198 Eigenvalues --- 0.23520 0.23581 0.24343 0.24535 0.24830 Eigenvalues --- 0.24870 0.25205 0.25286 0.26108 0.28432 Eigenvalues --- 0.28649 0.29068 0.29794 0.30250 0.31370 Eigenvalues --- 0.32031 0.32946 0.33390 0.34270 0.34452 Eigenvalues --- 0.34603 0.34714 0.34830 0.35277 0.35347 Eigenvalues --- 0.35485 0.35535 0.35549 0.35575 0.35599 Eigenvalues --- 0.35749 0.36050 0.36256 0.36397 0.36966 Eigenvalues --- 0.38602 0.38998 0.40838 0.41690 0.41766 Eigenvalues --- 0.42967 0.43643 0.44946 0.45466 0.45820 Eigenvalues --- 0.46201 0.47169 0.47428 0.47909 0.48070 Eigenvalues --- 0.48291 0.49085 0.49248 0.49881 0.51131 Eigenvalues --- 0.52111 0.53171 0.53822 0.55872 0.59258 Eigenvalues --- 0.63247 0.66719 1.26955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-5.12331787D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08684 0.11614 0.64969 0.11654 0.03078 Iteration 1 RMS(Cart)= 0.00003588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00001 0.00000 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01129 A10 2.12195 0.00000 0.00000 0.00000 -0.00001 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95483 0.00000 0.00001 0.00000 0.00001 1.95485 A16 1.90602 0.00000 0.00000 -0.00001 -0.00001 1.90601 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 -0.00001 0.00000 -0.00001 1.91801 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 0.00000 0.00001 0.00000 1.91668 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 -0.00001 -0.00001 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00001 1.88923 A33 1.92021 0.00000 0.00000 0.00001 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 -0.00001 2.11200 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00001 0.00001 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00001 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 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0.00001 0.00002 -3.13966 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-8.797319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925164 6.666736 2 9 0 -2.032108 10.800136 2.837403 3 9 0 2.387654 9.510232 -0.021444 4 8 0 1.075911 8.398666 4.442591 5 7 0 1.120322 11.153787 5.092962 6 7 0 2.125804 10.890870 5.957491 7 7 0 2.739733 12.499650 4.489648 8 7 0 -0.505169 7.357771 6.483452 9 7 0 3.779324 4.284863 11.994656 10 6 0 3.068387 11.722483 5.555533 11 6 0 1.508200 12.107752 4.225978 12 6 0 -0.107259 10.392644 5.135216 13 6 0 -0.066062 9.167993 4.179959 14 6 0 -1.360499 8.308894 4.362909 15 6 0 -1.357657 7.090905 3.428076 16 6 0 -1.491124 7.853048 5.792501 17 6 0 -2.205367 7.240726 8.035369 18 6 0 -0.886395 7.012508 7.763397 19 6 0 2.993021 4.750070 11.280912 20 6 0 0.113062 6.438029 8.683196 21 6 0 -0.104022 6.415813 10.065685 22 6 0 0.834647 5.860945 10.920560 23 6 0 2.016612 5.324502 10.398245 24 6 0 2.249128 5.351213 9.019388 25 6 0 1.301595 5.904897 8.172553 26 6 0 0.048606 9.657466 2.738920 27 6 0 1.174548 9.344574 1.979862 28 6 0 1.292229 9.826423 0.686070 29 6 0 0.322375 10.622837 0.099447 30 6 0 -0.806482 10.941970 0.845733 31 6 0 -0.921996 10.458227 2.137376 32 1 0 4.026209 11.775106 6.052800 33 1 0 0.868628 12.478530 3.437796 34 1 0 0.945597 7.984777 5.312554 35 1 0 -2.220461 8.939462 4.125010 36 1 0 -2.753218 7.027958 8.941046 37 1 0 -1.004604 6.851871 10.484429 38 1 0 0.662319 5.848970 11.990688 39 1 0 3.167230 4.937575 8.618023 40 1 0 1.476084 5.923162 7.103258 41 1 0 1.956078 8.733271 2.410504 42 1 0 0.450916 10.983093 -0.913943 43 1 0 -1.596991 11.561162 0.438729 44 1 0 -0.943547 11.046072 4.882745 45 1 0 -0.223659 10.055613 6.165877 46 1 0 -0.469829 6.482119 3.610070 47 1 0 -2.246571 6.478231 3.596266 48 1 0 -1.352052 7.410978 2.383724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883028 0.000000 3 F 8.726245 5.419516 0.000000 4 O 4.657312 4.243050 4.783708 0.000000 5 N 5.457407 3.892356 5.519471 2.831192 0.000000 6 N 5.954382 5.199174 6.141856 3.099722 1.351861 7 N 7.647118 5.328108 5.423148 4.425900 2.190394 8 N 2.553921 5.241669 7.437419 2.783593 4.357227 9 N 9.351049 12.652146 13.176794 9.014737 10.093849 10 C 7.234668 5.852692 6.038222 4.031918 2.081428 11 C 6.608461 4.021416 5.055804 3.740470 1.346165 12 C 4.090920 3.025069 5.796067 2.419828 1.445019 13 C 4.033534 2.886466 4.877462 1.401764 2.486857 14 C 2.846980 2.997418 5.891894 2.439366 3.844590 15 C 3.720833 3.816041 5.637348 2.943082 5.041749 16 C 1.735413 4.208396 7.182836 2.951207 4.266601 17 C 1.718989 6.302243 9.547708 5.001565 5.918615 18 C 2.540570 6.318560 8.806917 4.098760 5.320557 19 C 8.194545 11.538981 12.278798 7.984372 9.099743 20 C 3.987159 7.602831 9.506996 4.770105 6.011882 21 C 4.706514 8.671094 10.841313 6.078086 6.976775 22 C 6.080506 9.897036 11.638582 6.961488 7.877606 23 C 6.763051 10.175512 11.235121 6.767955 7.932838 24 C 6.292301 9.286371 9.952552 5.622319 7.096541 25 C 4.975336 7.971246 9.017736 4.492486 6.088315 26 C 5.258583 2.375871 3.621110 2.354237 2.988154 27 C 6.427486 3.624455 2.346124 2.639982 3.601053 28 C 7.596571 4.077691 1.341830 4.024517 4.605664 29 C 7.833817 3.615443 2.349017 4.937373 5.084665 30 C 6.909881 2.342867 3.606158 4.790532 4.668661 31 C 5.585875 1.356203 4.063617 3.680686 3.659284 32 H 8.025290 6.927666 6.686625 4.764176 3.122740 33 H 6.785036 3.404665 4.804641 4.206884 2.134916 34 H 4.161078 4.787416 5.732197 0.972174 3.181411 35 H 2.842372 2.270576 6.225238 3.355501 4.123227 36 H 2.456181 7.211365 10.626217 6.064418 6.843576 37 H 4.434255 8.667270 11.355513 6.574566 7.217320 38 H 6.781121 10.749726 12.675683 7.977829 8.713751 39 H 7.115220 9.737469 9.805984 5.812658 7.433517 40 H 4.912349 7.368162 8.028663 3.656146 5.614917 41 H 6.574003 4.512184 2.589266 2.239650 3.708499 42 H 8.868330 4.502385 2.591684 5.980163 6.046499 43 H 7.344718 2.553845 4.505049 5.759922 5.404779 44 H 4.135767 2.329995 6.124278 3.358676 2.077342 45 H 3.526199 3.860510 6.737903 2.721042 2.040445 46 H 4.215370 4.656501 5.524724 2.599145 5.152867 47 H 3.474461 4.393259 6.614900 3.929787 5.952890 48 H 4.613738 3.486358 4.917022 3.333086 5.240346 6 7 8 9 10 6 N 0.000000 7 N 2.262663 0.000000 8 N 4.436378 6.398716 0.000000 9 N 9.100595 11.175358 7.627123 0.000000 10 C 1.319702 1.359452 5.716822 9.863364 0.000000 11 C 2.204625 1.319007 5.631356 11.256463 2.085744 12 C 2.431241 3.600222 3.344627 9.973085 3.468410 13 C 3.306388 4.366730 2.962398 9.985061 4.271111 14 C 4.622078 5.864333 2.476475 10.042618 5.717515 15 C 5.742140 6.868046 3.183281 10.375391 6.750367 16 C 4.726283 6.417826 1.301852 8.886861 5.984799 17 C 6.033255 8.042538 2.304954 7.760773 7.351749 18 C 5.232240 7.346766 1.379419 6.863857 6.534434 19 C 8.173146 10.307348 6.484833 1.159362 9.022206 20 C 5.595390 7.824864 2.463130 5.389189 6.814814 21 C 6.471130 8.728814 3.725668 4.831382 7.652869 22 C 7.183264 9.437075 4.870680 3.508395 8.254135 23 C 7.121564 9.322938 5.081256 2.595483 8.092729 24 C 6.330737 8.476992 4.247752 3.511527 7.298121 25 C 5.517766 7.689135 2.868501 4.834472 6.619264 26 C 4.024330 4.287800 4.429084 11.333656 4.616999 27 C 4.372350 4.324735 5.201073 11.518751 4.693240 28 C 5.442037 4.869149 6.552444 12.836613 5.519189 29 C 6.135216 5.351627 7.218103 13.914611 6.206342 30 C 5.893300 5.317906 6.687388 13.771172 6.148660 31 C 4.906072 4.807167 5.354900 12.545071 5.404193 32 H 2.098213 2.150216 6.342847 9.564013 1.080494 33 H 3.232648 2.146596 6.114369 12.199515 3.145688 34 H 3.202220 4.927492 1.966942 8.146769 4.305314 35 H 5.104507 6.116488 3.317563 10.935906 6.145203 36 H 6.901344 8.940183 3.346979 7.715129 8.209224 37 H 6.826869 9.047368 4.063642 5.635272 8.037795 38 H 7.997625 10.237811 5.828306 3.487430 9.038724 39 H 6.603387 8.626193 4.888789 3.493186 7.444703 40 H 5.139362 7.188739 2.523415 5.649311 6.209913 41 H 4.155136 4.372936 4.953650 10.722338 4.479267 42 H 7.073214 6.061141 8.293281 14.918998 7.017975 43 H 6.690682 6.008152 7.443067 14.676128 6.926288 44 H 3.255776 3.979192 4.044503 10.890304 4.123808 45 H 2.502210 4.191032 2.731018 9.126889 3.740126 46 H 5.628924 6.876455 3.004054 9.653213 6.615529 47 H 6.645632 7.868853 3.484525 10.566704 7.719436 48 H 6.080866 6.860919 4.186622 11.334620 6.941882 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335057 1.553700 0.000000 14 C 4.762301 2.551291 1.564318 0.000000 15 C 5.832541 3.921645 2.558875 1.535388 0.000000 16 C 5.436216 2.965915 2.521939 1.506184 2.487806 17 C 7.210407 4.769437 4.811982 3.916854 4.687025 18 C 6.648980 4.351977 4.261466 3.669974 4.361564 19 C 10.301082 8.900560 8.905031 8.914995 9.277659 20 C 7.345677 5.317488 5.269150 4.933194 5.495958 21 C 8.312617 6.334407 6.497516 6.138742 6.788609 22 C 9.181160 7.409027 7.561980 7.335796 7.902931 23 C 9.185197 7.608966 7.601121 7.532381 7.942867 24 C 8.317246 6.786411 6.583919 6.592426 6.877369 25 C 7.354832 5.599121 5.334706 5.232527 5.566714 26 C 3.216467 2.511377 1.526213 2.538024 3.006617 27 C 3.576522 3.563388 2.531939 3.630153 3.686246 28 C 4.216877 4.698305 3.806014 4.781109 4.692926 29 C 4.543062 5.059303 4.349486 5.134540 5.135836 30 C 4.259443 4.380678 3.848673 4.428381 4.669367 31 C 3.604032 3.107273 2.563098 3.124887 3.632432 32 H 3.128626 4.454068 5.201082 6.624725 7.603744 33 H 1.080629 2.860858 3.519105 4.817749 5.829488 34 H 4.300709 2.633966 1.925157 2.514947 3.107289 35 H 4.893993 2.756425 2.167183 1.092587 2.155762 36 H 8.136084 5.727700 5.870989 4.953767 5.687213 37 H 8.550244 6.477374 6.781713 6.302586 7.069223 38 H 10.008925 8.260430 8.517860 8.265956 8.884876 39 H 8.570524 7.253275 6.931596 7.069096 7.214360 40 H 6.821212 5.133852 4.631719 4.609494 4.785465 41 H 3.857936 3.799333 2.721948 3.871907 3.835838 42 H 5.366703 6.103484 5.432282 6.186900 6.105177 43 H 4.927903 5.063766 4.697638 5.102192 5.382998 44 H 2.751286 1.090912 2.188851 2.817130 4.234488 45 H 3.312675 1.090596 2.180958 2.755744 4.191777 46 H 5.994972 4.213043 2.775197 2.167294 1.091779 47 H 6.796054 4.718861 3.511430 2.173520 1.092623 48 H 5.799537 4.243884 2.822646 2.173360 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226350 1.365920 0.000000 19 C 7.736840 6.615146 5.704508 0.000000 20 C 3.596083 2.537541 1.474779 4.229834 0.000000 21 C 4.716970 3.036168 2.503734 3.720639 1.399605 22 C 5.972828 4.412461 3.775681 2.454073 2.420642 23 C 6.317487 5.203864 4.268400 1.436123 2.793714 24 C 5.537279 4.937719 3.764163 2.455452 2.420118 25 C 4.154422 3.755268 2.486265 3.722425 1.399141 26 C 3.866658 6.242867 5.754598 10.281914 6.760425 27 C 4.885352 7.247010 6.567746 10.532134 7.383051 28 C 6.141408 8.539976 7.921684 11.870667 8.765026 29 C 6.585694 8.989271 8.557554 12.909179 9.551815 30 C 5.872026 8.206519 7.956201 12.714906 9.086082 31 C 4.524467 6.840005 6.597451 11.467985 7.751200 32 H 6.774309 7.957620 7.052812 8.817697 7.121523 33 H 5.701591 7.617197 7.188068 11.214126 8.035717 34 H 2.487028 4.230355 3.210628 7.090597 3.800891 35 H 2.119612 4.263431 4.327903 9.794812 5.699085 36 H 3.490987 1.079659 2.207289 6.609313 2.937698 37 H 4.822162 2.755165 2.728332 4.586171 2.159834 38 H 6.860843 5.079877 4.649981 2.672739 3.404140 39 H 6.179305 5.874418 4.633315 2.675161 3.403461 40 H 3.774502 4.019687 2.683983 4.596742 2.149214 41 H 4.908757 7.154328 6.300329 9.778818 6.929034 42 H 7.651476 10.057401 9.635879 13.929371 10.624351 43 H 6.513385 8.760435 8.651356 13.601916 9.856065 44 H 3.364951 5.100184 4.956920 9.801671 6.065798 45 H 2.568496 3.917366 3.500254 8.041108 4.420090 46 H 2.772272 4.813610 4.207727 8.592622 5.106693 47 H 2.698939 4.504301 4.415938 9.460109 5.607704 48 H 3.440134 5.718235 5.414470 10.252807 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786651 2.423848 1.398579 0.000000 25 C 2.412621 2.787743 2.408695 1.386187 0.000000 26 C 8.013308 9.053765 9.017366 7.926562 6.721319 27 C 8.694419 9.601421 9.366922 8.164348 7.084980 28 C 10.077646 10.985408 10.729323 9.507226 8.451383 29 C 10.826207 11.833618 11.705043 10.538868 9.401748 30 C 10.295002 11.402292 11.435747 10.363492 9.137745 31 C 8.936906 10.068025 10.160340 9.137818 7.880389 32 H 7.866643 8.298100 8.033160 7.295551 6.810009 33 H 9.035015 9.989261 10.047180 9.157434 8.112831 34 H 5.114255 5.997724 5.838526 4.730271 3.554184 35 H 6.792625 8.061666 8.388934 7.537088 6.164095 36 H 2.942410 4.260654 5.270339 5.276465 4.277073 37 H 1.084685 2.134243 3.386449 3.871059 3.400012 38 H 2.148074 1.083980 2.155238 3.405047 3.871686 39 H 3.870659 3.405178 2.154722 1.084021 2.148197 40 H 3.393437 3.871318 3.392271 2.143893 1.083592 41 H 8.259323 9.051459 8.684893 7.429774 6.452074 42 H 11.904631 12.901128 12.745064 11.559529 10.443952 43 H 11.017344 12.176786 12.294146 11.268709 10.010353 44 H 7.000497 8.154920 8.480545 7.728933 6.503474 45 H 5.335819 6.428240 6.731655 6.032295 4.856088 46 H 6.466311 7.451898 7.321324 6.158928 4.928223 47 H 6.815263 7.969958 8.110040 7.133844 5.818986 48 H 7.846047 8.947727 8.940571 7.825800 6.543750 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823775 2.428192 1.385286 0.000000 30 C 2.442393 2.786109 2.382126 1.390362 0.000000 31 C 1.394684 2.379187 2.721812 2.393472 1.384086 32 H 5.593525 5.534282 6.330387 7.105527 7.152801 33 H 3.019812 3.469991 3.845140 3.858311 3.447579 34 H 3.197824 3.606703 4.991610 5.875734 5.636246 35 H 2.754168 4.036317 4.995197 5.050239 4.094268 36 H 7.295951 8.321787 9.609458 10.027776 9.200183 37 H 8.305030 9.126332 10.494343 11.127844 10.472470 38 H 10.023796 10.615943 12.000470 12.818228 12.341233 39 H 8.158862 8.213257 9.504332 10.629277 10.594887 40 H 5.918629 6.168158 7.513292 8.513011 8.339974 41 H 2.144864 1.081635 2.146940 3.403003 3.867635 42 H 3.906731 3.403306 2.146098 1.083174 2.163145 43 H 3.409241 3.869080 3.379067 2.163223 1.083492 44 H 2.740179 3.975946 4.909004 4.966047 4.040680 45 H 3.460734 4.470266 5.690231 6.117308 5.424872 46 H 3.333243 3.681740 4.779016 5.486128 5.257868 47 H 4.013778 4.746866 5.674746 6.000415 5.437302 48 H 2.671089 3.207118 3.963411 4.282250 3.889855 31 32 33 34 35 31 C 0.000000 32 H 6.445886 0.000000 33 H 2.996506 4.159732 0.000000 34 H 4.437074 4.940114 4.869749 0.000000 35 H 2.818394 7.125878 4.747602 3.513632 0.000000 36 H 7.836456 8.765730 8.550570 5.269031 5.208828 37 H 9.093180 8.317852 9.209957 5.642256 6.802835 38 H 10.992864 9.038438 10.823381 7.017078 8.929191 39 H 9.444478 7.353233 9.433150 5.014699 8.076477 40 H 7.139860 6.469301 7.535082 2.781778 5.624276 41 H 3.366510 5.177308 4.032970 3.162785 4.519460 42 H 3.386874 7.870547 4.620438 6.928483 6.058360 43 H 2.134826 7.948833 3.989392 6.558160 4.566255 44 H 2.807682 5.157422 2.724663 3.622862 2.577300 45 H 4.108356 4.585938 3.808679 2.526595 3.065640 46 H 4.264120 7.361861 6.146388 2.675792 3.060786 47 H 4.441084 8.569668 6.762630 3.924954 2.517521 48 H 3.087291 7.837947 5.632279 3.766494 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.338950 0.000000 38 H 4.728236 2.460337 0.000000 39 H 6.286951 4.955018 4.298847 0.000000 40 H 4.741839 4.295187 4.955268 2.475049 0.000000 41 H 8.230039 8.803043 10.088256 7.376143 5.490815 42 H 11.091906 12.210996 13.890047 11.609695 9.535690 43 H 9.704442 11.110555 13.083629 11.552946 9.254555 44 H 5.990822 6.998136 8.950504 8.256181 6.085187 45 H 4.823581 5.433575 7.239422 6.611011 4.565629 46 H 5.825042 6.905035 8.480412 6.379138 4.037496 47 H 5.396811 7.009200 8.906398 7.543269 5.144439 48 H 6.716282 8.127407 9.939381 8.087528 5.699644 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950673 2.521470 0.000000 44 H 4.457449 5.962389 4.521237 0.000000 45 H 4.539016 7.172107 6.078893 1.773604 0.000000 46 H 3.520180 6.447731 6.092994 4.761699 4.400296 47 H 4.914620 6.921864 6.018985 4.921186 4.846930 48 H 3.562709 5.185105 4.589884 4.430112 4.751004 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329318 0.0729437 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6025947929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5601447465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000018 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3470 127. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2212 1159. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001520 -0.000000465 0.000000090 2 9 0.000000930 0.000000753 -0.000000421 3 9 0.000000486 0.000000296 -0.000000810 4 8 0.000000236 -0.000000018 -0.000000788 5 7 0.000003073 -0.000000796 0.000000963 6 7 -0.000000365 0.000000880 -0.000001718 7 7 0.000002487 -0.000000084 0.000002252 8 7 -0.000000209 -0.000000110 -0.000001409 9 7 -0.000001596 -0.000001058 -0.000002807 10 6 0.000001179 -0.000000793 0.000001683 11 6 -0.000002864 -0.000001075 0.000001038 12 6 -0.000001106 0.000000278 0.000000806 13 6 -0.000000270 -0.000000574 -0.000000973 14 6 0.000001414 -0.000000011 0.000001644 15 6 -0.000000647 0.000001528 0.000000024 16 6 -0.000000900 0.000001685 -0.000000451 17 6 -0.000001310 -0.000000318 -0.000000001 18 6 -0.000001513 -0.000000110 0.000000967 19 6 0.000001341 -0.000002529 0.000000881 20 6 0.000000397 -0.000001085 0.000000859 21 6 0.000000384 -0.000000730 0.000001209 22 6 -0.000000712 -0.000001503 -0.000001938 23 6 -0.000000916 -0.000000507 -0.000001811 24 6 0.000000122 -0.000000754 -0.000000173 25 6 0.000000979 -0.000002109 -0.000000803 26 6 -0.000000089 0.000001322 0.000000027 27 6 0.000000654 0.000000491 0.000000445 28 6 -0.000000721 0.000001063 0.000001855 29 6 0.000000536 0.000001336 -0.000000591 30 6 -0.000000580 0.000001247 0.000002311 31 6 -0.000000230 0.000001634 0.000000364 32 1 0.000000422 -0.000000430 0.000000275 33 1 -0.000000078 0.000000345 -0.000000462 34 1 -0.000000104 -0.000000046 0.000000794 35 1 -0.000000340 0.000000835 0.000000513 36 1 0.000000587 -0.000000296 -0.000000230 37 1 -0.000000265 -0.000000727 -0.000000303 38 1 -0.000000293 -0.000001309 -0.000000383 39 1 -0.000000155 -0.000001144 -0.000001325 40 1 0.000000392 -0.000000391 -0.000001338 41 1 -0.000000451 0.000000747 -0.000000349 42 1 -0.000000323 0.000001344 0.000000147 43 1 -0.000000078 0.000001156 0.000000400 44 1 -0.000000545 0.000000077 0.000000563 45 1 0.000000493 0.000000164 0.000000488 46 1 -0.000000234 0.000000652 -0.000000259 47 1 -0.000000424 0.000000621 -0.000000373 48 1 -0.000000312 0.000000516 -0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003073 RMS 0.000001021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002734 RMS 0.000000516 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= 1.34D-10 DEPred=-8.80D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00118 0.00229 0.00370 0.00421 0.00555 Eigenvalues --- 0.00792 0.00933 0.01014 0.01384 0.01481 Eigenvalues --- 0.01602 0.01801 0.01895 0.02002 0.02074 Eigenvalues --- 0.02129 0.02145 0.02159 0.02167 0.02177 Eigenvalues --- 0.02181 0.02213 0.02227 0.02245 0.02248 Eigenvalues --- 0.02273 0.02287 0.02381 0.02460 0.02538 Eigenvalues --- 0.02549 0.02852 0.03455 0.04409 0.04767 Eigenvalues --- 0.04983 0.05106 0.05228 0.05500 0.05595 Eigenvalues --- 0.05622 0.06049 0.06395 0.06847 0.07336 Eigenvalues --- 0.07739 0.08021 0.08798 0.09214 0.12304 Eigenvalues --- 0.13488 0.14671 0.14783 0.15384 0.15477 Eigenvalues --- 0.15744 0.15825 0.15946 0.15983 0.15995 Eigenvalues --- 0.16012 0.16036 0.16082 0.16615 0.17194 Eigenvalues --- 0.17951 0.19014 0.19762 0.20740 0.21222 Eigenvalues --- 0.21922 0.22331 0.22571 0.23051 0.23405 Eigenvalues --- 0.23493 0.23758 0.24484 0.24538 0.24803 Eigenvalues --- 0.24908 0.25108 0.25292 0.26419 0.28612 Eigenvalues --- 0.29153 0.29399 0.29631 0.30629 0.31454 Eigenvalues --- 0.32243 0.33169 0.33852 0.34278 0.34559 Eigenvalues --- 0.34637 0.34835 0.34880 0.35307 0.35439 Eigenvalues --- 0.35504 0.35526 0.35555 0.35615 0.35658 Eigenvalues --- 0.35931 0.36295 0.36371 0.37004 0.37220 Eigenvalues --- 0.38691 0.39236 0.41077 0.41842 0.42540 Eigenvalues --- 0.43082 0.43652 0.44739 0.45274 0.46031 Eigenvalues --- 0.46691 0.46794 0.47424 0.47907 0.48079 Eigenvalues --- 0.48366 0.49181 0.49271 0.49796 0.51399 Eigenvalues --- 0.52605 0.53352 0.53820 0.55978 0.59642 Eigenvalues --- 0.63206 0.68691 1.28048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-1.40187501D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05068 0.10063 0.08172 0.46528 0.30168 Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55465 0.00000 -0.00001 0.00000 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 -0.00001 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 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0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01129 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95485 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90601 0.00000 0.00001 0.00000 0.00001 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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0.00000 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.411114D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988513 7.925141 6.666742 2 9 0 -2.032087 10.800166 2.837387 3 9 0 2.387636 9.510141 -0.021464 4 8 0 1.075912 8.398679 4.442601 5 7 0 1.120335 11.153806 5.092953 6 7 0 2.125804 10.890912 5.957499 7 7 0 2.739734 12.499688 4.489656 8 7 0 -0.505162 7.357798 6.483468 9 7 0 3.779326 4.284831 11.994643 10 6 0 3.068383 11.722536 5.555551 11 6 0 1.508208 12.107770 4.225968 12 6 0 -0.107250 10.392667 5.135215 13 6 0 -0.066056 9.168012 4.179964 14 6 0 -1.360499 8.308928 4.362928 15 6 0 -1.357685 7.090945 3.428088 16 6 0 -1.491118 7.853074 5.792518 17 6 0 -2.205371 7.240689 8.035367 18 6 0 -0.886393 7.012501 7.763403 19 6 0 2.993019 4.750045 11.280910 20 6 0 0.113068 6.438017 8.683200 21 6 0 -0.104036 6.415766 10.065686 22 6 0 0.834628 5.860890 10.920557 23 6 0 2.016611 5.324484 10.398245 24 6 0 2.249150 5.351234 9.019392 25 6 0 1.301618 5.904919 8.172557 26 6 0 0.048615 9.657475 2.738920 27 6 0 1.174550 9.344557 1.979863 28 6 0 1.292225 9.826372 0.686058 29 6 0 0.322375 10.622781 0.099421 30 6 0 -0.806471 10.941947 0.845711 31 6 0 -0.921982 10.458236 2.137365 32 1 0 4.026197 11.775176 6.052831 33 1 0 0.868646 12.478524 3.437764 34 1 0 0.945600 7.984806 5.312573 35 1 0 -2.220456 8.939510 4.125044 36 1 0 -2.753224 7.027895 8.941037 37 1 0 -1.004633 6.851800 10.484426 38 1 0 0.662284 5.848884 11.990682 39 1 0 3.167266 4.937625 8.618030 40 1 0 1.476126 5.923216 7.103265 41 1 0 1.956075 8.733252 2.410509 42 1 0 0.450904 10.983004 -0.913983 43 1 0 -1.596982 11.561129 0.438694 44 1 0 -0.943542 11.046092 4.882745 45 1 0 -0.223644 10.055643 6.165878 46 1 0 -0.469854 6.482156 3.610063 47 1 0 -2.246596 6.478271 3.596296 48 1 0 -1.352102 7.411017 2.383736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883081 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657316 4.243055 4.783706 0.000000 5 N 5.457446 3.892352 5.519506 2.831193 0.000000 6 N 5.954415 5.199172 6.141912 3.099744 1.351858 7 N 7.647156 5.328100 5.423243 4.425923 2.190393 8 N 2.553918 5.241689 7.437405 2.783588 4.357229 9 N 9.351044 12.652172 13.176778 9.014739 10.093878 10 C 7.234703 5.852690 6.038311 4.031950 2.081428 11 C 6.608499 4.021402 5.055862 3.740476 1.346164 12 C 4.090957 3.025073 5.796089 2.419830 1.445020 13 C 4.033552 2.886471 4.877464 1.401765 2.486856 14 C 2.846977 2.997428 5.891886 2.439365 3.844581 15 C 3.720801 3.816027 5.637317 2.943094 5.041746 16 C 1.735411 4.208420 7.182825 2.951204 4.266604 17 C 1.718988 6.302294 9.547704 5.001573 5.918666 18 C 2.540568 6.318596 8.806908 4.098763 5.320589 19 C 8.194541 11.539009 12.278788 7.984378 9.099775 20 C 3.987160 7.602865 9.506985 4.770109 6.011915 21 C 4.706510 8.671139 10.841317 6.078100 6.976831 22 C 6.080500 9.897078 11.638586 6.961502 7.877662 23 C 6.763046 10.175540 11.235110 6.767959 7.932870 24 C 6.292303 9.286390 9.952525 5.622315 7.096547 25 C 4.975339 7.971266 9.017707 4.492477 6.088320 26 C 5.258603 2.375871 3.621111 2.354238 2.988154 27 C 6.427493 3.624454 2.346125 2.639980 3.601063 28 C 7.596577 4.077689 1.341832 4.024515 4.605687 29 C 7.833833 3.615441 2.349018 4.937374 5.084692 30 C 6.909908 2.342864 3.606159 4.790533 4.668676 31 C 5.585908 1.356201 4.063618 3.680689 3.659286 32 H 8.025323 6.927665 6.686728 4.764216 3.122739 33 H 6.785076 3.404643 4.804673 4.206874 2.134918 34 H 4.161078 4.787423 5.732196 0.972175 3.181403 35 H 2.842373 2.270591 6.225244 3.355501 4.123207 36 H 2.456182 7.211423 10.626213 6.064426 6.843636 37 H 4.434248 8.667322 11.355526 6.574583 7.217390 38 H 6.781113 10.749774 12.675697 7.977848 8.713821 39 H 7.115223 9.737479 9.805946 5.812646 7.433505 40 H 4.912357 7.368169 8.028613 3.656120 5.614892 41 H 6.574002 4.512183 2.589265 2.239648 3.708511 42 H 8.868343 4.502383 2.591688 5.980164 6.046536 43 H 7.344750 2.553842 4.505050 5.759925 5.404799 44 H 4.135805 2.330000 6.124309 3.358678 2.077349 45 H 3.526245 3.860523 6.737919 2.721040 2.040444 46 H 4.215345 4.656480 5.524665 2.599149 5.152861 47 H 3.474408 4.393260 6.614871 3.929792 5.952884 48 H 4.613709 3.486332 4.917005 3.333115 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436386 6.398724 0.000000 9 N 9.100635 11.175395 7.627124 0.000000 10 C 1.319702 1.359452 5.716833 9.863407 0.000000 11 C 2.204624 1.319010 5.631358 11.256494 2.085747 12 C 2.431240 3.600223 3.344629 9.973108 3.468411 13 C 3.306398 4.366742 2.962401 9.985070 4.271129 14 C 4.622078 5.864336 2.476477 10.042621 5.717522 15 C 5.742157 6.868062 3.183293 10.375405 6.750393 16 C 4.726288 6.417833 1.301853 8.886861 5.984808 17 C 6.033303 8.042587 2.304955 7.760770 7.351797 18 C 5.232274 7.346798 1.379421 6.863855 6.534469 19 C 8.173189 10.307388 6.484836 1.159361 9.022252 20 C 5.595429 7.824898 2.463133 5.389185 6.814852 21 C 6.471191 8.728874 3.725669 4.831383 7.652931 22 C 7.183329 9.437137 4.870681 3.508400 8.254202 23 C 7.121606 9.322976 5.081258 2.595482 8.092772 24 C 6.330753 8.477003 4.247758 3.511519 7.298138 25 C 5.517780 7.689143 2.868507 4.834466 6.619278 26 C 4.024342 4.287817 4.429088 11.333662 4.617021 27 C 4.372378 4.324779 5.201067 11.518746 4.693286 28 C 5.442076 4.869215 6.552436 12.836606 5.519252 29 C 6.135253 5.351689 7.218101 13.914612 6.206398 30 C 5.893320 5.317938 6.687392 13.771181 6.148692 31 C 4.906081 4.807178 5.354910 12.545084 5.404207 32 H 2.098214 2.150214 6.342861 9.564065 1.080494 33 H 3.232649 2.146601 6.114367 12.199542 3.145692 34 H 3.202228 4.927502 1.966937 8.146771 4.305331 35 H 5.104492 6.116477 3.317561 10.935905 6.145193 36 H 6.901400 8.940241 3.346979 7.715122 8.209280 37 H 6.826942 9.047441 4.063640 5.635277 8.037868 38 H 7.997702 10.237890 5.828307 3.487439 9.038805 39 H 6.603385 8.626184 4.888796 3.493175 7.444701 40 H 5.139345 7.188716 2.523425 5.649302 6.209896 41 H 4.155171 4.372987 4.953640 10.722327 4.479323 42 H 7.073262 6.061220 8.293278 14.918999 7.018046 43 H 6.690705 6.008185 7.443074 14.676142 6.926320 44 H 3.255774 3.979194 4.044502 10.890327 4.123807 45 H 2.502200 4.191025 2.731022 9.126912 3.740117 46 H 5.628946 6.876469 3.004073 9.653235 6.615559 47 H 6.645643 7.868865 3.484526 10.566700 7.719456 48 H 6.080895 6.860947 4.186639 11.334642 6.941923 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335056 1.553700 0.000000 14 C 4.762293 2.551280 1.564315 0.000000 15 C 5.832537 3.921637 2.558873 1.535388 0.000000 16 C 5.436218 2.965918 2.521942 1.506184 2.487805 17 C 7.210456 4.769482 4.812004 3.916855 4.687005 18 C 6.649009 4.352006 4.261481 3.669977 4.361563 19 C 10.301116 8.900585 8.905044 8.915001 9.277675 20 C 7.345708 5.317517 5.269164 4.933199 5.495965 21 C 8.312673 6.334452 6.497540 6.138746 6.788608 22 C 9.181217 7.409070 7.562003 7.335801 7.902934 23 C 9.185229 7.608991 7.601133 7.532385 7.942880 24 C 8.317252 6.786420 6.583923 6.592433 6.877393 25 C 7.354835 5.599128 5.334708 5.232533 5.566735 26 C 3.216468 2.511380 1.526214 2.538027 3.006610 27 C 3.576543 3.563397 2.531939 3.630152 3.686237 28 C 4.216917 4.698321 3.806015 4.781104 4.692901 29 C 4.543103 5.059324 4.349490 5.134537 5.135805 30 C 4.259463 4.380693 3.848675 4.428380 4.669339 31 C 3.604032 3.107280 2.563102 3.124892 3.632416 32 H 3.128629 4.454069 5.201103 6.624737 7.603781 33 H 1.080631 2.860858 3.519093 4.817732 5.829464 34 H 4.300706 2.633960 1.925157 2.514950 3.107313 35 H 4.893975 2.756402 2.167180 1.092588 2.155763 36 H 8.136142 5.727753 5.871013 4.953768 5.687188 37 H 8.550315 6.477429 6.781741 6.302587 7.069211 38 H 10.008997 8.260482 8.517888 8.265960 8.884875 39 H 8.570511 7.253271 6.931593 7.069104 7.214393 40 H 6.821185 5.133838 4.631708 4.609502 4.785499 41 H 3.857959 3.799341 2.721948 3.871905 3.835837 42 H 5.366757 6.103510 5.432287 6.186894 6.105137 43 H 4.927927 5.063785 4.697642 5.102191 5.382962 44 H 2.751290 1.090912 2.188851 2.817113 4.234469 45 H 3.312671 1.090596 2.180958 2.755736 4.191775 46 H 5.994964 4.213035 2.775187 2.167290 1.091779 47 H 6.796050 4.718853 3.511428 2.173522 1.092623 48 H 5.799541 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454075 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793709 24 C 5.537285 4.937722 3.764166 2.455449 2.420118 25 C 4.154428 3.755273 2.486270 3.722422 1.399143 26 C 3.866665 6.242889 5.754612 10.281924 6.760438 27 C 4.885350 7.247018 6.567748 10.532134 7.383051 28 C 6.141404 8.539982 7.921684 11.870665 8.765024 29 C 6.585695 8.989288 8.557562 12.909185 9.551823 30 C 5.872033 8.206546 7.956218 12.714919 9.086097 31 C 4.524480 6.840038 6.597474 11.468002 7.751221 32 H 6.774320 7.957667 7.052848 8.817751 7.121564 33 H 5.701590 7.617247 7.188095 11.214155 8.035745 34 H 2.487025 4.230359 3.210629 7.090603 3.800893 35 H 2.119610 4.263432 4.327903 9.794813 5.699086 36 H 3.490989 1.079658 2.207287 6.609305 2.937697 37 H 4.822159 2.755158 2.728327 4.586173 2.159835 38 H 6.860842 5.079870 4.649977 2.672743 3.404138 39 H 6.179313 5.874422 4.633320 2.675160 3.403462 40 H 3.774513 4.019698 2.683994 4.596739 2.149219 41 H 4.908751 7.154328 6.300324 9.778814 6.929028 42 H 7.651474 10.057415 9.635886 13.929377 10.624357 43 H 6.513394 8.760467 8.651377 13.601935 9.856086 44 H 3.364950 5.100229 4.956946 9.801695 6.065825 45 H 2.568500 3.917422 3.500290 8.041134 4.420124 46 H 2.772274 4.813596 4.207732 8.592648 5.106708 47 H 2.698930 4.504257 4.415919 9.460107 5.607694 48 H 3.440136 5.718218 5.414474 10.252831 6.540390 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013331 9.053787 9.017376 7.926562 6.721317 27 C 8.694431 9.601432 9.366921 8.164335 7.084965 28 C 10.077658 10.985419 10.729320 9.507210 8.451364 29 C 10.826229 11.833639 11.705048 10.538860 9.401738 30 C 10.295031 11.402319 11.435759 10.363492 9.137744 31 C 8.936938 10.068055 10.160357 9.137824 7.880395 32 H 7.866708 8.298171 8.033211 7.295575 6.810028 33 H 9.035069 9.989316 10.047208 9.157435 8.112830 34 H 5.114264 5.997734 5.838530 4.730270 3.554179 35 H 6.792624 8.061665 8.388933 7.537091 6.164099 36 H 2.942402 4.260643 5.270331 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259330 9.051465 8.684888 7.429756 6.452052 42 H 11.904652 12.901149 12.745069 11.559518 10.443940 43 H 11.017378 12.176819 12.294163 11.268714 10.010356 44 H 7.000540 8.154961 8.480568 7.728941 6.503481 45 H 5.335869 6.428286 6.731681 6.032305 4.856098 46 H 6.466320 7.451911 7.321348 6.158962 4.928253 47 H 6.815239 7.969938 8.110035 7.133858 5.818997 48 H 7.846053 8.947737 8.940593 7.825833 6.543777 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593552 5.534336 6.330458 7.105590 7.152836 33 H 3.019793 3.469985 3.845155 3.858332 3.447583 34 H 3.197826 3.606702 4.991609 5.875737 5.636248 35 H 2.754178 4.036327 4.995206 5.050251 4.094281 36 H 7.295975 8.321796 9.609465 10.027796 9.200215 37 H 8.305059 9.126350 10.494363 11.127874 10.472507 38 H 10.023824 10.615962 12.000490 12.818258 12.341269 39 H 8.158854 8.213235 9.504305 10.629257 10.594877 40 H 5.918613 6.168125 7.513254 8.512983 8.339957 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740186 3.975960 4.909028 4.966078 4.040703 45 H 3.460738 4.470270 5.690242 6.117327 5.424888 46 H 3.333219 3.681706 4.778965 5.486074 5.257821 47 H 4.013779 4.746861 5.674727 6.000392 5.437286 48 H 2.671093 3.207127 3.963397 4.282219 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445904 0.000000 33 H 2.996489 4.159736 0.000000 34 H 4.437078 4.940138 4.869736 0.000000 35 H 2.818409 7.125871 4.747581 3.513630 0.000000 36 H 7.836494 8.765783 8.550632 5.269034 5.208829 37 H 9.093219 8.317927 9.210029 5.642266 6.802830 38 H 10.992901 9.038524 10.823452 7.017091 8.929189 39 H 9.444475 7.353238 9.433131 5.014694 8.076482 40 H 7.139851 6.469289 7.535050 2.781759 5.624282 41 H 3.366510 5.177376 4.032966 3.162785 4.519467 42 H 3.386875 7.870626 4.620475 6.928486 6.058368 43 H 2.134826 7.948868 3.989406 6.558164 4.566266 44 H 2.807695 5.157419 2.724675 3.622855 2.577267 45 H 4.108366 4.585927 3.808682 2.526583 3.065618 46 H 4.264090 7.361906 6.146356 2.675819 3.060784 47 H 4.441081 8.569697 6.762610 3.924968 2.517529 48 H 3.087272 7.838000 5.632257 3.766531 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286952 4.955022 4.298851 0.000000 40 H 4.741848 4.295193 4.955271 2.475047 0.000000 41 H 8.230039 8.803055 10.088270 7.376115 5.490775 42 H 11.091923 12.211026 13.890077 11.609672 9.535659 43 H 9.704481 11.110598 13.083671 11.552939 9.254543 44 H 5.990876 6.998189 8.950554 8.256177 6.085175 45 H 4.823644 5.433636 7.239477 6.611008 4.565617 46 H 5.825023 6.905034 8.480422 6.379182 4.037538 47 H 5.396760 7.009161 8.906370 7.543296 5.144471 48 H 6.716259 8.127400 9.939388 8.087569 5.699682 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962426 4.521265 0.000000 45 H 4.539019 7.172130 6.078914 1.773605 0.000000 46 H 3.520155 6.447667 6.092943 4.761681 4.400297 47 H 4.914618 6.921831 6.018961 4.921167 4.846924 48 H 3.562731 5.185062 4.589835 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990837895 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566338392 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000022 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2948 929. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 0.000000276 0.000000110 2 9 0.000000065 0.000000895 0.000000643 3 9 -0.000000286 0.000000952 0.000000147 4 8 -0.000000182 0.000000098 0.000000042 5 7 0.000000058 -0.000000172 0.000000385 6 7 0.000000312 -0.000000159 0.000000371 7 7 0.000000468 -0.000000061 0.000000493 8 7 0.000000018 -0.000000296 -0.000000287 9 7 -0.000000103 -0.000001950 -0.000001041 10 6 0.000000564 -0.000000503 0.000000718 11 6 0.000000414 0.000000084 0.000000910 12 6 0.000000345 0.000000094 0.000000446 13 6 0.000000094 0.000000519 0.000000212 14 6 -0.000000143 0.000000322 0.000000026 15 6 -0.000000237 0.000000635 -0.000000188 16 6 -0.000000182 0.000000148 0.000000007 17 6 0.000000075 -0.000000166 -0.000000301 18 6 -0.000000044 -0.000000273 -0.000000086 19 6 -0.000000396 -0.000001449 -0.000001081 20 6 -0.000000023 -0.000000651 -0.000000546 21 6 -0.000000008 -0.000000914 -0.000000654 22 6 0.000000200 -0.000001327 -0.000000624 23 6 -0.000000095 -0.000001323 -0.000000751 24 6 -0.000000333 -0.000000959 -0.000000699 25 6 -0.000000283 -0.000000662 -0.000000553 26 6 0.000000036 0.000000553 0.000000381 27 6 -0.000000105 0.000000599 0.000000130 28 6 -0.000000030 0.000000852 0.000000141 29 6 -0.000000055 0.000001161 0.000000465 30 6 0.000000099 0.000001126 0.000000467 31 6 0.000000091 0.000000873 0.000000536 32 1 0.000000519 -0.000000569 0.000000487 33 1 0.000000452 0.000000340 0.000000816 34 1 -0.000000009 0.000000058 -0.000000239 35 1 -0.000000096 0.000000617 0.000000246 36 1 -0.000000013 -0.000000348 -0.000000100 37 1 0.000000033 -0.000000883 -0.000000273 38 1 0.000000037 -0.000001451 -0.000000604 39 1 -0.000000332 -0.000001065 -0.000000918 40 1 -0.000000295 -0.000000506 -0.000000591 41 1 -0.000000151 0.000000432 -0.000000033 42 1 -0.000000032 0.000001359 0.000000555 43 1 0.000000118 0.000001349 0.000000773 44 1 0.000000370 0.000000267 0.000000546 45 1 0.000000270 -0.000000051 0.000000341 46 1 -0.000000443 0.000000533 -0.000000415 47 1 -0.000000421 0.000000707 -0.000000297 48 1 -0.000000309 0.000000887 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000275 RMS 0.000000066 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= -2.80D-10 DEPred=-2.41D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00114 0.00210 0.00314 0.00362 0.00666 Eigenvalues --- 0.00792 0.00944 0.01059 0.01245 0.01481 Eigenvalues --- 0.01650 0.01805 0.01870 0.02030 0.02086 Eigenvalues --- 0.02097 0.02136 0.02155 0.02163 0.02187 Eigenvalues --- 0.02195 0.02209 0.02228 0.02233 0.02246 Eigenvalues --- 0.02269 0.02283 0.02348 0.02400 0.02516 Eigenvalues --- 0.02591 0.02860 0.03200 0.03535 0.04135 Eigenvalues --- 0.04505 0.05097 0.05194 0.05341 0.05509 Eigenvalues --- 0.05626 0.05979 0.06076 0.06432 0.07137 Eigenvalues --- 0.07624 0.08554 0.08969 0.09195 0.12592 Eigenvalues --- 0.13243 0.14508 0.14844 0.15504 0.15574 Eigenvalues --- 0.15665 0.15787 0.15897 0.15963 0.15986 Eigenvalues --- 0.16004 0.16023 0.16082 0.16304 0.16667 Eigenvalues --- 0.17914 0.18267 0.19503 0.20199 0.21244 Eigenvalues --- 0.21930 0.22397 0.22456 0.22765 0.23042 Eigenvalues --- 0.23881 0.24101 0.24209 0.24766 0.24881 Eigenvalues --- 0.24933 0.25359 0.25701 0.26751 0.27959 Eigenvalues --- 0.28770 0.28879 0.30072 0.30779 0.31441 Eigenvalues --- 0.32346 0.32696 0.33940 0.34202 0.34528 Eigenvalues --- 0.34557 0.34695 0.35003 0.35243 0.35429 Eigenvalues --- 0.35490 0.35525 0.35554 0.35584 0.35669 Eigenvalues --- 0.35712 0.36187 0.36544 0.37084 0.37569 Eigenvalues --- 0.38923 0.39689 0.41057 0.41983 0.42927 Eigenvalues --- 0.43553 0.44005 0.44983 0.45143 0.45956 Eigenvalues --- 0.46981 0.47255 0.47474 0.47812 0.48033 Eigenvalues --- 0.48172 0.48970 0.49203 0.50476 0.51745 Eigenvalues --- 0.53233 0.53797 0.55536 0.55675 0.59941 Eigenvalues --- 0.63384 0.66839 1.28407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-2.90619682D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.67431 0.04429 0.00912 -0.05726 0.32954 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.867464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925165 6.666751 2 9 0 -2.032086 10.800164 2.837387 3 9 0 2.387636 9.510131 -0.021463 4 8 0 1.075918 8.398690 4.442610 5 7 0 1.120328 11.153817 5.092950 6 7 0 2.125798 10.890931 5.957495 7 7 0 2.739724 12.499699 4.489642 8 7 0 -0.505162 7.357793 6.483469 9 7 0 3.779322 4.284810 11.994635 10 6 0 3.068375 11.722554 5.555542 11 6 0 1.508198 12.107777 4.225958 12 6 0 -0.107253 10.392673 5.135215 13 6 0 -0.066054 9.168016 4.179967 14 6 0 -1.360494 8.308927 4.362930 15 6 0 -1.357674 7.090942 3.428094 16 6 0 -1.491116 7.853078 5.792521 17 6 0 -2.205368 7.240701 8.035373 18 6 0 -0.886392 7.012505 7.763407 19 6 0 2.993015 4.750028 11.280905 20 6 0 0.113066 6.438015 8.683200 21 6 0 -0.104036 6.415762 10.065686 22 6 0 0.834626 5.860880 10.920556 23 6 0 2.016607 5.324471 10.398242 24 6 0 2.249144 5.351223 9.019389 25 6 0 1.301613 5.904912 8.172556 26 6 0 0.048617 9.657474 2.738922 27 6 0 1.174552 9.344554 1.979865 28 6 0 1.292226 9.826366 0.686058 29 6 0 0.322377 10.622776 0.099421 30 6 0 -0.806469 10.941943 0.845710 31 6 0 -0.921979 10.458234 2.137366 32 1 0 4.026190 11.775199 6.052821 33 1 0 0.868635 12.478525 3.437753 34 1 0 0.945605 7.984816 5.312582 35 1 0 -2.220453 8.939506 4.125042 36 1 0 -2.753220 7.027912 8.941044 37 1 0 -1.004631 6.851799 10.484427 38 1 0 0.662283 5.848873 11.990681 39 1 0 3.167259 4.937611 8.618025 40 1 0 1.476120 5.923210 7.103263 41 1 0 1.956076 8.733249 2.410512 42 1 0 0.450907 10.982997 -0.913983 43 1 0 -1.596979 11.561125 0.438693 44 1 0 -0.943550 11.046093 4.882745 45 1 0 -0.223642 10.055650 6.165879 46 1 0 -0.469842 6.482156 3.610075 47 1 0 -2.246584 6.478266 3.596300 48 1 0 -1.352086 7.411010 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657314 4.243054 4.783708 0.000000 5 N 5.457432 3.892345 5.519510 2.831191 0.000000 6 N 5.954404 5.199165 6.141914 3.099740 1.351858 7 N 7.647142 5.328090 5.423241 4.425917 2.190393 8 N 2.553919 5.241691 7.437404 2.783591 4.357242 9 N 9.351044 12.652173 13.176774 9.014736 10.093898 10 C 7.234691 5.852681 6.038312 4.031945 2.081428 11 C 6.608484 4.021392 5.055864 3.740472 1.346164 12 C 4.090943 3.025069 5.796092 2.419828 1.445020 13 C 4.033547 2.886470 4.877464 1.401765 2.486854 14 C 2.846978 2.997428 5.891882 2.439367 3.844581 15 C 3.720812 3.816031 5.637310 2.943096 5.041745 16 C 1.735411 4.208418 7.182823 2.951205 4.266604 17 C 1.718988 6.302290 9.547702 5.001571 5.918664 18 C 2.540568 6.318595 8.806906 4.098763 5.320595 19 C 8.194541 11.539011 12.278786 7.984376 9.099795 20 C 3.987159 7.602865 9.506984 4.770108 6.011927 21 C 4.706508 8.671140 10.841316 6.078098 6.976843 22 C 6.080499 9.897080 11.638585 6.961500 7.877678 23 C 6.763046 10.175542 11.235108 6.767958 7.932888 24 C 6.292302 9.286390 9.952523 5.622314 7.096566 25 C 4.975338 7.971265 9.017705 4.492478 6.088337 26 C 5.258598 2.375871 3.621111 2.354238 2.988151 27 C 6.427489 3.624454 2.346125 2.639982 3.601065 28 C 7.596573 4.077689 1.341832 4.024517 4.605689 29 C 7.833829 3.615442 2.349018 4.937376 5.084689 30 C 6.909902 2.342864 3.606159 4.790533 4.668670 31 C 5.585902 1.356201 4.063618 3.680689 3.659280 32 H 8.025312 6.927656 6.686727 4.764210 3.122740 33 H 6.785061 3.404632 4.804675 4.206871 2.134918 34 H 4.161077 4.787423 5.732197 0.972175 3.181405 35 H 2.842372 2.270592 6.225239 3.355502 4.123207 36 H 2.456182 7.211418 10.626211 6.064424 6.843632 37 H 4.434245 8.667323 11.355525 6.574581 7.217399 38 H 6.781112 10.749777 12.675696 7.977846 8.713836 39 H 7.115222 9.737479 9.805942 5.812646 7.433526 40 H 4.912356 7.368167 8.028611 3.656122 5.614908 41 H 6.573999 4.512183 2.589265 2.239650 3.708517 42 H 8.868339 4.502384 2.591687 5.980166 6.046532 43 H 7.344744 2.553843 4.505050 5.759925 5.404791 44 H 4.135784 2.329997 6.124315 3.358677 2.077349 45 H 3.526232 3.860522 6.737920 2.721035 2.040442 46 H 4.215354 4.656484 5.524661 2.599152 5.152861 47 H 3.474425 4.393263 6.614863 3.929795 5.952884 48 H 4.613718 3.486338 4.916995 3.333115 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436402 6.398736 0.000000 9 N 9.100661 11.175423 7.627121 0.000000 10 C 1.319702 1.359452 5.716848 9.863437 0.000000 11 C 2.204623 1.319010 5.631369 11.256516 2.085747 12 C 2.431239 3.600223 3.344640 9.973119 3.468411 13 C 3.306396 4.366738 2.962404 9.985071 4.271126 14 C 4.622079 5.864334 2.476476 10.042616 5.717522 15 C 5.742157 6.868057 3.183284 10.375390 6.750391 16 C 4.726291 6.417833 1.301853 8.886859 5.984810 17 C 6.033304 8.042587 2.304955 7.760771 7.351798 18 C 5.232284 7.346806 1.379421 6.863855 6.534479 19 C 8.173215 10.307415 6.484834 1.159361 9.022282 20 C 5.595447 7.824914 2.463132 5.389185 6.814870 21 C 6.471208 8.728890 3.725669 4.831384 7.652949 22 C 7.183350 9.437159 4.870680 3.508401 8.254225 23 C 7.121631 9.323000 5.081256 2.595483 8.092800 24 C 6.330780 8.477027 4.247754 3.511519 7.298166 25 C 5.517804 7.689163 2.868504 4.834466 6.619303 26 C 4.024339 4.287810 4.429089 11.333662 4.617016 27 C 4.372379 4.324776 5.201068 11.518744 4.693285 28 C 5.442076 4.869210 6.552436 12.836603 5.519249 29 C 6.135248 5.351677 7.218102 13.914611 6.206390 30 C 5.893313 5.317925 6.687393 13.771181 6.148682 31 C 4.906074 4.807167 5.354911 12.545084 5.404199 32 H 2.098215 2.150215 6.342876 9.564101 1.080494 33 H 3.232648 2.146601 6.114376 12.199561 3.145692 34 H 3.202230 4.927501 1.966941 8.146768 4.305331 35 H 5.104493 6.116475 3.317562 10.935904 6.145193 36 H 6.901398 8.940239 3.346979 7.715124 8.209279 37 H 6.826954 9.047454 4.063640 5.635279 8.037882 38 H 7.997722 10.237912 5.828307 3.487441 9.038829 39 H 6.603414 8.626211 4.888792 3.493174 7.444732 40 H 5.139369 7.188735 2.523420 5.649302 6.209920 41 H 4.155176 4.372989 4.953640 10.722325 4.479327 42 H 7.073256 6.061207 8.293278 14.918997 7.018037 43 H 6.690696 6.008170 7.443076 14.676143 6.926308 44 H 3.255773 3.979197 4.044509 10.890336 4.123808 45 H 2.502197 4.191025 2.731034 9.126922 3.740115 46 H 5.628946 6.876466 3.004061 9.653216 6.615557 47 H 6.645644 7.868861 3.484517 10.566684 7.719454 48 H 6.080892 6.860939 4.186631 11.334626 6.941917 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335053 1.553699 0.000000 14 C 4.762291 2.551281 1.564316 0.000000 15 C 5.832533 3.921638 2.558873 1.535388 0.000000 16 C 5.436218 2.965918 2.521942 1.506184 2.487805 17 C 7.210453 4.769479 4.812002 3.916855 4.687006 18 C 6.649015 4.352010 4.261481 3.669976 4.361558 19 C 10.301137 8.900596 8.905045 8.914997 9.277661 20 C 7.345720 5.317524 5.269165 4.933197 5.495956 21 C 8.312686 6.334459 6.497540 6.138744 6.788601 22 C 9.181234 7.409079 7.562004 7.335799 7.902924 23 C 9.185249 7.609001 7.601135 7.532382 7.942867 24 C 8.317271 6.786430 6.583924 6.592428 6.877378 25 C 7.354852 5.599138 5.334709 5.232528 5.566721 26 C 3.216463 2.511380 1.526214 2.538026 3.006610 27 C 3.576542 3.563399 2.531940 3.630149 3.686232 28 C 4.216915 4.698323 3.806015 4.781102 4.692897 29 C 4.543095 5.059323 4.349490 5.134536 5.135804 30 C 4.259452 4.380691 3.848675 4.428380 4.669341 31 C 3.604022 3.107278 2.563102 3.124892 3.632419 32 H 3.128629 4.454069 5.201100 6.624737 7.603778 33 H 1.080631 2.860859 3.519090 4.817729 5.829459 34 H 4.300706 2.633960 1.925158 2.514951 3.107313 35 H 4.893973 2.756404 2.167181 1.092588 2.155763 36 H 8.136138 5.727748 5.871010 4.953768 5.687191 37 H 8.550325 6.477434 6.781741 6.302586 7.069205 38 H 10.009015 8.260492 8.517889 8.265959 8.884866 39 H 8.570532 7.253282 6.931594 7.069098 7.214376 40 H 6.821200 5.133846 4.631708 4.609495 4.785483 41 H 3.857963 3.799346 2.721949 3.871902 3.835829 42 H 5.366749 6.103509 5.432286 6.186893 6.105137 43 H 4.927914 5.063782 4.697642 5.102191 5.382967 44 H 2.751292 1.090912 2.188851 2.817113 4.234469 45 H 3.312671 1.090596 2.180957 2.755738 4.191776 46 H 5.994962 4.213036 2.775188 2.167290 1.091779 47 H 6.796046 4.718853 3.511429 2.173522 1.092624 48 H 5.799535 4.243882 2.822654 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736840 6.615143 5.704506 0.000000 20 C 3.596086 2.537543 1.474780 4.229831 0.000000 21 C 4.716970 3.036164 2.503732 3.720639 1.399605 22 C 5.972828 4.412454 3.775677 2.454075 2.420639 23 C 6.317486 5.203860 4.268398 1.436124 2.793709 24 C 5.537283 4.937722 3.764165 2.455450 2.420117 25 C 4.154425 3.755272 2.486269 3.722423 1.399143 26 C 3.866664 6.242886 5.754611 10.281924 6.760438 27 C 4.885349 7.247015 6.567747 10.532133 7.383051 28 C 6.141402 8.539980 7.921683 11.870664 8.765023 29 C 6.585694 8.989285 8.557561 12.909185 9.551822 30 C 5.872032 8.206543 7.956217 12.714919 9.086097 31 C 4.524479 6.840036 6.597473 11.468003 7.751221 32 H 6.774322 7.957669 7.052859 8.817785 7.121585 33 H 5.701588 7.617243 7.188100 11.214173 8.035756 34 H 2.487027 4.230358 3.210630 7.090601 3.800892 35 H 2.119610 4.263432 4.327904 9.794812 5.699086 36 H 3.490989 1.079658 2.207287 6.609306 2.937697 37 H 4.822158 2.755155 2.728326 4.586174 2.159834 38 H 6.860842 5.079869 4.649977 2.672743 3.404138 39 H 6.179310 5.874421 4.633319 2.675160 3.403462 40 H 3.774509 4.019697 2.683992 4.596740 2.149218 41 H 4.908749 7.154326 6.300323 9.778812 6.929027 42 H 7.651473 10.057413 9.635885 13.929376 10.624356 43 H 6.513394 8.760465 8.651377 13.601936 9.856086 44 H 3.364946 5.100220 4.956945 9.801705 6.065829 45 H 2.568502 3.917420 3.500295 8.041144 4.420132 46 H 2.772274 4.813596 4.207725 8.592630 5.106695 47 H 2.698931 4.504262 4.415915 9.460093 5.607684 48 H 3.440136 5.718220 5.414469 10.252817 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013331 9.053788 9.017376 7.926562 6.721317 27 C 8.694430 9.601432 9.366920 8.164334 7.084963 28 C 10.077658 10.985419 10.729319 9.507208 8.451363 29 C 10.826229 11.833639 11.705048 10.538858 9.401736 30 C 10.295032 11.402320 11.435760 10.363491 9.137743 31 C 8.936938 10.068056 10.160358 9.137824 7.880395 32 H 7.866728 8.298198 8.033243 7.295607 6.810056 33 H 9.035080 9.989330 10.047225 9.157450 8.112843 34 H 5.114262 5.997732 5.838528 4.730269 3.554179 35 H 6.792625 8.061666 8.388933 7.537089 6.164096 36 H 2.942401 4.260642 5.270331 5.276464 4.277076 37 H 1.084686 2.134244 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259328 9.051464 8.684887 7.429754 6.452051 42 H 11.904652 12.901149 12.745068 11.559516 10.443938 43 H 11.017379 12.176821 12.294164 11.268713 10.010356 44 H 7.000544 8.154968 8.480576 7.728949 6.503487 45 H 5.335877 6.428295 6.731691 6.032315 4.856108 46 H 6.466308 7.451897 7.321330 6.158943 4.928235 47 H 6.815231 7.969928 8.110022 7.133841 5.818982 48 H 7.846045 8.947727 8.940579 7.825817 6.543762 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593546 5.534333 6.330454 7.105581 7.152825 33 H 3.019788 3.469985 3.845153 3.858324 3.447570 34 H 3.197827 3.606703 4.991610 5.875738 5.636249 35 H 2.754177 4.036324 4.995203 5.050248 4.094279 36 H 7.295972 8.321793 9.609463 10.027794 9.200212 37 H 8.305059 9.126350 10.494362 11.127874 10.472508 38 H 10.023825 10.615962 12.000491 12.818259 12.341271 39 H 8.158853 8.213233 9.504302 10.629255 10.594876 40 H 5.918611 6.168123 7.513252 8.512981 8.339955 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740189 3.975966 4.909034 4.966081 4.040704 45 H 3.460737 4.470271 5.690243 6.117326 5.424887 46 H 3.333220 3.681703 4.778964 5.486076 5.257825 47 H 4.013778 4.746856 5.674721 6.000390 5.437287 48 H 2.671091 3.207118 3.963390 4.282217 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445895 0.000000 33 H 2.996478 4.159736 0.000000 34 H 4.437078 4.940138 4.869736 0.000000 35 H 2.818408 7.125871 4.747577 3.513632 0.000000 36 H 7.836491 8.765784 8.550627 5.269033 5.208830 37 H 9.093219 8.317943 9.210038 5.642263 6.802832 38 H 10.992903 9.038551 10.823467 7.017089 8.929192 39 H 9.444474 7.353275 9.433148 5.014694 8.076478 40 H 7.139849 6.469316 7.535061 2.781762 5.624277 41 H 3.366509 5.177378 4.032970 3.162786 4.519464 42 H 3.386875 7.870616 4.620466 6.928487 6.058366 43 H 2.134827 7.948855 3.989390 6.558164 4.566265 44 H 2.807695 5.157420 2.724679 3.622855 2.577267 45 H 4.108365 4.585925 3.808683 2.526581 3.065624 46 H 4.264093 7.361903 6.146353 2.675819 3.060784 47 H 4.441082 8.569696 6.762605 3.924969 2.517529 48 H 3.087274 7.837993 5.632250 3.766529 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728222 2.460338 0.000000 39 H 6.286953 4.955022 4.298851 0.000000 40 H 4.741848 4.295192 4.955271 2.475048 0.000000 41 H 8.230037 8.803054 10.088269 7.376113 5.490773 42 H 11.091920 12.211026 13.890078 11.609670 9.535656 43 H 9.704478 11.110599 13.083674 11.552938 9.254540 44 H 5.990866 6.998191 8.950561 8.256186 6.085180 45 H 4.823640 5.433642 7.239486 6.611018 4.565625 46 H 5.825024 6.905024 8.480408 6.379160 4.037518 47 H 5.396766 7.009156 8.906361 7.543277 5.144453 48 H 6.716261 8.127396 9.939379 8.087551 5.699665 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457467 5.962429 4.521265 0.000000 45 H 4.539020 7.172129 6.078912 1.773605 0.000000 46 H 3.520149 6.447670 6.092949 4.761681 4.400296 47 H 4.914610 6.921829 6.018964 4.921166 4.846927 48 H 3.562719 5.185061 4.589841 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5993027266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5568527517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000024 0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000189 -0.000000338 -0.000000196 2 9 0.000000239 0.000000956 0.000000504 3 9 -0.000000064 0.000000930 0.000000030 4 8 -0.000000130 -0.000000218 -0.000000188 5 7 0.000000583 0.000000338 0.000000147 6 7 0.000000506 -0.000000300 0.000000761 7 7 0.000000143 -0.000000168 0.000000944 8 7 -0.000000095 0.000000347 -0.000000053 9 7 -0.000000281 -0.000001822 -0.000001126 10 6 0.000000612 -0.000000525 0.000000337 11 6 0.000000423 0.000000220 0.000000583 12 6 0.000000041 -0.000000135 0.000000518 13 6 -0.000000241 0.000000477 0.000000264 14 6 0.000000008 0.000000579 0.000000143 15 6 -0.000000408 0.000000734 -0.000000088 16 6 0.000000057 0.000000252 -0.000000161 17 6 -0.000000146 0.000000391 0.000000042 18 6 -0.000000052 -0.000000932 -0.000000531 19 6 -0.000000246 -0.000001599 -0.000001066 20 6 -0.000000075 -0.000000677 -0.000000413 21 6 -0.000000021 -0.000001107 -0.000000231 22 6 0.000000044 -0.000001167 -0.000000657 23 6 -0.000000083 -0.000001267 -0.000000839 24 6 -0.000000261 -0.000001107 -0.000000617 25 6 0.000000069 -0.000000657 -0.000000597 26 6 0.000000078 0.000000505 0.000000269 27 6 -0.000000010 0.000000606 0.000000068 28 6 -0.000000304 0.000000897 0.000000449 29 6 0.000000004 0.000001152 0.000000352 30 6 0.000000049 0.000001101 0.000000685 31 6 -0.000000116 0.000000960 0.000000465 32 1 0.000000427 -0.000000587 0.000000495 33 1 0.000000494 0.000000314 0.000000886 34 1 -0.000000150 0.000000052 -0.000000356 35 1 0.000000005 0.000000616 0.000000262 36 1 0.000000048 -0.000000247 -0.000000162 37 1 0.000000138 -0.000000922 -0.000000226 38 1 0.000000013 -0.000001436 -0.000000597 39 1 -0.000000290 -0.000001034 -0.000000937 40 1 -0.000000250 -0.000000558 -0.000000628 41 1 -0.000000117 0.000000422 0.000000000 42 1 -0.000000079 0.000001335 0.000000554 43 1 0.000000113 0.000001323 0.000000765 44 1 0.000000396 0.000000350 0.000000549 45 1 0.000000103 -0.000000085 0.000000488 46 1 -0.000000294 0.000000429 -0.000000396 47 1 -0.000000359 0.000000747 -0.000000313 48 1 -0.000000332 0.000000854 -0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000450 RMS 0.000000100 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -5.91D-12 DEPred=-7.87D-12 R= 7.51D-01 Trust test= 7.51D-01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00006 0.00206 0.00304 0.00430 0.00518 Eigenvalues --- 0.00693 0.00863 0.01025 0.01352 0.01591 Eigenvalues --- 0.01633 0.01813 0.01962 0.02056 0.02082 Eigenvalues --- 0.02132 0.02147 0.02163 0.02175 0.02185 Eigenvalues --- 0.02198 0.02215 0.02227 0.02245 0.02252 Eigenvalues --- 0.02265 0.02314 0.02395 0.02501 0.02551 Eigenvalues --- 0.02565 0.02941 0.03087 0.03745 0.04068 Eigenvalues --- 0.04481 0.04742 0.05139 0.05417 0.05499 Eigenvalues --- 0.05617 0.05814 0.06049 0.06493 0.07021 Eigenvalues --- 0.07833 0.08273 0.08632 0.09215 0.11426 Eigenvalues --- 0.12420 0.13919 0.14133 0.15163 0.15336 Eigenvalues --- 0.15552 0.15787 0.15954 0.15974 0.15992 Eigenvalues --- 0.16012 0.16024 0.16097 0.16346 0.16599 Eigenvalues --- 0.17567 0.17836 0.19147 0.20379 0.21393 Eigenvalues --- 0.21817 0.22260 0.22667 0.22829 0.22964 Eigenvalues --- 0.23735 0.24160 0.24315 0.24535 0.24781 Eigenvalues --- 0.24853 0.25200 0.25448 0.26743 0.27172 Eigenvalues --- 0.28174 0.29185 0.29363 0.30277 0.31008 Eigenvalues --- 0.31729 0.32098 0.32775 0.34228 0.34539 Eigenvalues --- 0.34553 0.34717 0.35056 0.35212 0.35410 Eigenvalues --- 0.35461 0.35497 0.35529 0.35578 0.35645 Eigenvalues --- 0.35724 0.35946 0.36333 0.36818 0.37648 Eigenvalues --- 0.38520 0.40158 0.40596 0.41416 0.42717 Eigenvalues --- 0.43239 0.43962 0.45005 0.45366 0.46059 Eigenvalues --- 0.46295 0.47060 0.47225 0.47453 0.47782 Eigenvalues --- 0.48453 0.48499 0.49379 0.50938 0.51267 Eigenvalues --- 0.52705 0.53282 0.54016 0.55816 0.59703 Eigenvalues --- 0.62343 0.66707 1.28231 Eigenvalue 1 is 5.84D-05 Eigenvector: D73 D74 D75 D76 D38 1 0.25588 0.25585 0.25153 0.25151 0.21338 D36 D35 D33 D37 D34 1 0.21163 0.19037 0.18862 0.18567 0.16265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-6.49604630D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.25440 0.52038 0.03645 0.10747 0.08130 Iteration 1 RMS(Cart)= 0.00001797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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D69 -0.01441 0.00000 0.00001 0.00000 0.00001 -0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82942 0.00000 -0.00001 -0.00002 -0.00003 2.82939 D74 -0.31146 0.00000 -0.00001 -0.00002 -0.00003 -0.31149 D75 -0.32532 0.00000 0.00000 -0.00002 -0.00002 -0.32534 D76 2.81699 0.00000 0.00000 -0.00002 -0.00002 2.81697 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 -0.00001 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00864 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10458 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.852319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988513 7.925141 6.666748 2 9 0 -2.032100 10.800140 2.837372 3 9 0 2.387652 9.510156 -0.021452 4 8 0 1.075914 8.398692 4.442613 5 7 0 1.120332 11.153818 5.092952 6 7 0 2.125791 10.890932 5.957513 7 7 0 2.739744 12.499685 4.489657 8 7 0 -0.505161 7.357802 6.483472 9 7 0 3.779332 4.284823 11.994632 10 6 0 3.068379 11.722547 5.555567 11 6 0 1.508218 12.107769 4.225960 12 6 0 -0.107257 10.392684 5.135207 13 6 0 -0.066056 9.168021 4.179967 14 6 0 -1.360498 8.308936 4.362934 15 6 0 -1.357686 7.090952 3.428094 16 6 0 -1.491118 7.853081 5.792524 17 6 0 -2.205371 7.240684 8.035371 18 6 0 -0.886393 7.012499 7.763406 19 6 0 2.993022 4.750034 11.280901 20 6 0 0.113068 6.438011 8.683200 21 6 0 -0.104026 6.415773 10.065687 22 6 0 0.834639 5.860894 10.920557 23 6 0 2.016612 5.324471 10.398239 24 6 0 2.249140 5.351207 9.019385 25 6 0 1.301608 5.904895 8.172553 26 6 0 0.048617 9.657476 2.738921 27 6 0 1.174560 9.344570 1.979870 28 6 0 1.292233 9.826378 0.686062 29 6 0 0.322374 10.622768 0.099416 30 6 0 -0.806479 10.941924 0.845699 31 6 0 -0.921987 10.458221 2.137357 32 1 0 4.026187 11.775191 6.052859 33 1 0 0.868667 12.478518 3.437746 34 1 0 0.945595 7.984818 5.312584 35 1 0 -2.220456 8.939517 4.125050 36 1 0 -2.753224 7.027885 8.941040 37 1 0 -1.004615 6.851821 10.484430 38 1 0 0.662303 5.848901 11.990683 39 1 0 3.167249 4.937584 8.618019 40 1 0 1.476108 5.923182 7.103259 41 1 0 1.956091 8.733278 2.410523 42 1 0 0.450904 10.982987 -0.913990 43 1 0 -1.596996 11.561093 0.438676 44 1 0 -0.943540 11.046111 4.882716 45 1 0 -0.223671 10.055672 6.165872 46 1 0 -0.469854 6.482164 3.610064 47 1 0 -2.246596 6.478278 3.596305 48 1 0 -1.352108 7.411024 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883079 0.000000 3 F 8.726250 5.419515 0.000000 4 O 4.657316 4.243053 4.783711 0.000000 5 N 5.457453 3.892371 5.519497 2.831189 0.000000 6 N 5.954413 5.199190 6.141916 3.099746 1.351859 7 N 7.647163 5.328132 5.423224 4.425910 2.190392 8 N 2.553919 5.241686 7.437408 2.783586 4.357236 9 N 9.351042 12.652174 13.176766 9.014731 10.093887 10 C 7.234704 5.852718 6.038311 4.031946 2.081431 11 C 6.608511 4.021433 5.055839 3.740465 1.346163 12 C 4.090969 3.025076 5.796081 2.419831 1.445020 13 C 4.033557 2.886469 4.877465 1.401765 2.486854 14 C 2.846979 2.997413 5.891893 2.439367 3.844580 15 C 3.720800 3.816000 5.637328 2.943101 5.041746 16 C 1.735412 4.208413 7.182832 2.951203 4.266607 17 C 1.718988 6.302297 9.547710 5.001572 5.918678 18 C 2.540567 6.318598 8.806911 4.098762 5.320601 19 C 8.194538 11.539012 12.278779 7.984371 9.099787 20 C 3.987159 7.602869 9.506985 4.770106 6.011929 21 C 4.706510 8.671141 10.841312 6.078091 6.976834 22 C 6.080501 9.897081 11.638579 6.961493 7.877668 23 C 6.763045 10.175545 11.235106 6.767956 7.932885 24 C 6.292300 9.286397 9.952527 5.622319 7.096576 25 C 4.975337 7.971272 9.017711 4.492484 6.088349 26 C 5.258609 2.375870 3.621111 2.354239 2.988155 27 C 6.427502 3.624454 2.346125 2.639985 3.601055 28 C 7.596584 4.077688 1.341832 4.024519 4.605684 29 C 7.833838 3.615442 2.349018 4.937378 5.084698 30 C 6.909911 2.342864 3.606159 4.790535 4.668689 31 C 5.585912 1.356202 4.063618 3.680689 3.659298 32 H 8.025320 6.927693 6.686736 4.764215 3.122743 33 H 6.785096 3.404681 4.804637 4.206862 2.134917 34 H 4.161073 4.787418 5.732201 0.972174 3.181404 35 H 2.842376 2.270575 6.225252 3.355502 4.123205 36 H 2.456183 7.211428 10.626220 6.064425 6.843649 37 H 4.434249 8.667321 11.355518 6.574570 7.217383 38 H 6.781114 10.749776 12.675686 7.977836 8.713818 39 H 7.115220 9.737488 9.805950 5.812656 7.433541 40 H 4.912354 7.368177 8.028624 3.656138 5.614933 41 H 6.574013 4.512183 2.589265 2.239654 3.708494 42 H 8.868348 4.502384 2.591688 5.980168 6.046541 43 H 7.344750 2.553842 4.505051 5.759926 5.404815 44 H 4.135836 2.329999 6.124284 3.358677 2.077346 45 H 3.526243 3.860512 6.737920 2.721052 2.040447 46 H 4.215346 4.656456 5.524671 2.599156 5.152862 47 H 3.474403 4.393231 6.614885 3.929796 5.952884 48 H 4.613706 3.486298 4.917023 3.333126 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436390 6.398724 0.000000 9 N 9.100642 11.175390 7.627120 0.000000 10 C 1.319702 1.359452 5.716834 9.863404 0.000000 11 C 2.204623 1.319011 5.631362 11.256496 2.085750 12 C 2.431243 3.600222 3.344646 9.973126 3.468414 13 C 3.306401 4.366738 2.962404 9.985070 4.271131 14 C 4.622078 5.864335 2.476477 10.042617 5.717523 15 C 5.742162 6.868059 3.183291 10.375399 6.750397 16 C 4.726287 6.417833 1.301853 8.886858 5.984808 17 C 6.033305 8.042595 2.304956 7.760769 7.351800 18 C 5.232280 7.346803 1.379422 6.863853 6.534472 19 C 8.173199 10.307387 6.484833 1.159361 9.022253 20 C 5.595439 7.824904 2.463133 5.389183 6.814856 21 C 6.471185 8.728868 3.725667 4.831382 7.652920 22 C 7.183326 9.437132 4.870680 3.508398 8.254192 23 C 7.121619 9.322980 5.081257 2.595481 8.092778 24 C 6.330785 8.477021 4.247759 3.511517 7.298162 25 C 5.517812 7.689162 2.868510 4.834464 6.619302 26 C 4.024351 4.287818 4.429090 11.333659 4.617030 27 C 4.372382 4.324764 5.201071 11.518738 4.693286 28 C 5.442085 4.869208 6.552439 12.836598 5.519260 29 C 6.135269 5.351701 7.218102 13.914607 6.206419 30 C 5.893339 5.317964 6.687392 13.771179 6.148720 31 C 4.906096 4.807199 5.354909 12.545083 5.404230 32 H 2.098216 2.150216 6.342859 9.564058 1.080494 33 H 3.232648 2.146600 6.114375 12.199545 3.145694 34 H 3.202233 4.927494 1.966932 8.146766 4.305330 35 H 5.104489 6.116479 3.317561 10.935902 6.145194 36 H 6.901402 8.940252 3.346980 7.715121 8.209283 37 H 6.826921 9.047425 4.063636 5.635276 8.037845 38 H 7.997689 10.237875 5.828304 3.487439 9.038785 39 H 6.603430 8.626210 4.888797 3.493173 7.444737 40 H 5.139394 7.188747 2.523430 5.649300 6.209936 41 H 4.155166 4.372954 4.953645 10.722317 4.479309 42 H 7.073278 6.061234 8.293278 14.918993 7.018069 43 H 6.690727 6.008221 7.443072 14.676142 6.926353 44 H 3.255774 3.979190 4.044530 10.890358 4.123807 45 H 2.502208 4.191029 2.731046 9.126948 3.740125 46 H 5.628954 6.876464 3.004074 9.653231 6.615563 47 H 6.645644 7.868863 3.484521 10.566690 7.719457 48 H 6.080903 6.860947 4.186638 11.334638 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832534 3.921638 2.558874 1.535388 0.000000 16 C 5.436222 2.965927 2.521945 1.506185 2.487805 17 C 7.210470 4.769501 4.812009 3.916857 4.687003 18 C 6.649020 4.352027 4.261486 3.669978 4.361560 19 C 10.301121 8.900605 8.905045 8.914998 9.277668 20 C 7.345719 5.317540 5.269169 4.933199 5.495961 21 C 8.312675 6.334467 6.497539 6.138745 6.788607 22 C 9.181219 7.409087 7.562003 7.335800 7.902932 23 C 9.185239 7.609015 7.601137 7.532384 7.942875 24 C 8.317273 6.786453 6.583933 6.592434 6.877387 25 C 7.354857 5.599163 5.334720 5.232535 5.566729 26 C 3.216466 2.511377 1.526215 2.538028 3.006609 27 C 3.576523 3.563390 2.531941 3.630158 3.686246 28 C 4.216903 4.698315 3.806016 4.781109 4.692906 29 C 4.543107 5.059320 4.349491 5.134537 5.135799 30 C 4.259482 4.380691 3.848676 4.428375 4.669323 31 C 3.604049 3.107279 2.563102 3.124886 3.632400 32 H 3.128631 4.454073 5.201107 6.624738 7.603787 33 H 1.080630 2.860857 3.519089 4.817734 5.829460 34 H 4.300700 2.633966 1.925156 2.514946 3.107314 35 H 4.893978 2.756397 2.167180 1.092588 2.155762 36 H 8.136159 5.727773 5.871019 4.953770 5.687186 37 H 8.550309 6.477435 6.781735 6.302584 7.069210 38 H 10.008993 8.260493 8.517884 8.265958 8.884874 39 H 8.570538 7.253309 6.931606 7.069106 7.214385 40 H 6.821217 5.133880 4.631726 4.609506 4.785490 41 H 3.857926 3.799333 2.721951 3.871917 3.835857 42 H 5.366762 6.103505 5.432287 6.186893 6.105130 43 H 4.927954 5.063784 4.697642 5.102182 5.382941 44 H 2.751284 1.090912 2.188848 2.817119 4.234469 45 H 3.312673 1.090596 2.180959 2.755730 4.191776 46 H 5.994958 4.213039 2.775188 2.167292 1.091779 47 H 6.796048 4.718852 3.511429 2.173521 1.092623 48 H 5.799538 4.243879 2.822657 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736839 6.615141 5.704504 0.000000 20 C 3.596087 2.537543 1.474781 4.229829 0.000000 21 C 4.716970 3.036167 2.503733 3.720636 1.399606 22 C 5.972828 4.412457 3.775678 2.454073 2.420640 23 C 6.317487 5.203859 4.268397 1.436122 2.793709 24 C 5.537286 4.937720 3.764165 2.455447 2.420117 25 C 4.154429 3.755270 2.486269 3.722420 1.399143 26 C 3.866668 6.242895 5.754616 10.281922 6.760441 27 C 4.885356 7.247025 6.567753 10.532129 7.383053 28 C 6.141408 8.539988 7.921687 11.870659 8.765025 29 C 6.585697 8.989293 8.557565 12.909182 9.551825 30 C 5.872032 8.206550 7.956221 12.714918 9.086100 31 C 4.524479 6.840043 6.597477 11.468002 7.751225 32 H 6.774317 7.957664 7.052847 8.817748 7.121564 33 H 5.701599 7.617268 7.188111 11.214161 8.035760 34 H 2.487019 4.230354 3.210625 7.090599 3.800890 35 H 2.119610 4.263434 4.327905 9.794810 5.699087 36 H 3.490991 1.079659 2.207287 6.609303 2.937697 37 H 4.822157 2.755163 2.728327 4.586171 2.159835 38 H 6.860841 5.079873 4.649977 2.672742 3.404138 39 H 6.179314 5.874418 4.633319 2.675157 3.403461 40 H 3.774516 4.019694 2.683993 4.596737 2.149219 41 H 4.908760 7.154335 6.300329 9.778806 6.929029 42 H 7.651476 10.057419 9.635888 13.929372 10.624358 43 H 6.513391 8.760470 8.651378 13.601935 9.856088 44 H 3.364972 5.100268 4.956983 9.801728 6.065863 45 H 2.568505 3.917438 3.500318 8.041171 4.420159 46 H 2.772277 4.813597 4.207732 8.592643 5.106706 47 H 2.698927 4.504250 4.415911 9.460096 5.607685 48 H 3.440136 5.718216 5.414472 10.252827 6.540387 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013329 9.053786 9.017377 7.926569 6.721325 27 C 8.694428 9.601429 9.366920 8.164340 7.084972 28 C 10.077655 10.985415 10.729318 9.507213 8.451370 29 C 10.826227 11.833637 11.705049 10.538864 9.401743 30 C 10.295031 11.402320 11.435762 10.363498 9.137750 31 C 8.936938 10.068056 10.160360 9.137831 7.880402 32 H 7.866690 8.298155 8.033213 7.295598 6.810051 33 H 9.035077 9.989322 10.047219 9.157454 8.112851 34 H 5.114255 5.997727 5.838529 4.730277 3.554188 35 H 6.792623 8.061665 8.388933 7.537093 6.164101 36 H 2.942407 4.260647 5.270330 5.276460 4.277072 37 H 1.084686 2.134244 3.386448 3.871062 3.400017 38 H 2.148072 1.083980 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084021 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051459 8.684885 7.429760 6.452060 42 H 11.904650 12.901147 12.745068 11.559522 10.443944 43 H 11.017379 12.176820 12.294166 11.268719 10.010362 44 H 7.000572 8.154994 8.480605 7.728983 6.503524 45 H 5.335892 6.428314 6.731721 6.032357 4.856150 46 H 6.466321 7.451911 7.321344 6.158957 4.928247 47 H 6.815234 7.969933 8.110025 7.133844 5.818983 48 H 7.846051 8.947736 8.940590 7.825829 6.543773 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382125 1.390363 0.000000 31 C 1.394684 2.379186 2.721810 2.393473 1.384085 32 H 5.593564 5.534342 6.330473 7.105617 7.152867 33 H 3.019787 3.469957 3.845129 3.858327 3.447599 34 H 3.197826 3.606706 4.991613 5.875739 5.636248 35 H 2.754181 4.036335 4.995212 5.050253 4.094278 36 H 7.295982 8.321803 9.609472 10.027802 9.200221 37 H 8.305054 9.126344 10.494357 11.127870 10.472505 38 H 10.023820 10.615954 12.000483 12.818253 12.341267 39 H 8.158863 8.213243 9.504311 10.629263 10.594884 40 H 5.918626 6.168139 7.513266 8.512992 8.339966 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740171 3.975941 4.909005 4.966057 4.040686 45 H 3.460736 4.470272 5.690242 6.117324 5.424882 46 H 3.333213 3.681711 4.778965 5.486062 5.257803 47 H 4.013778 4.746872 5.674733 6.000387 5.437270 48 H 2.671092 3.207142 3.963406 4.282212 3.889800 31 32 33 34 35 31 C 0.000000 32 H 6.445928 0.000000 33 H 2.996507 4.159738 0.000000 34 H 4.437076 4.940140 4.869730 0.000000 35 H 2.818405 7.125871 4.747588 3.513625 0.000000 36 H 7.836501 8.765781 8.550657 5.269030 5.208833 37 H 9.093217 8.317894 9.210031 5.642251 6.802828 38 H 10.992900 9.038495 10.823453 7.017080 8.929187 39 H 9.444483 7.353277 9.433154 5.014707 8.076484 40 H 7.139862 6.469332 7.535078 2.781782 5.624286 41 H 3.366509 5.177368 4.032927 3.162791 4.519478 42 H 3.386875 7.870655 4.620470 6.928488 6.058370 43 H 2.134826 7.948904 3.989434 6.558162 4.566259 44 H 2.807682 5.157420 2.724668 3.622862 2.577269 45 H 4.108360 4.585936 3.808681 2.526602 3.065600 46 H 4.264073 7.361913 6.146347 2.675824 3.060784 47 H 4.441066 8.569699 6.762609 3.924966 2.517529 48 H 3.087251 7.838012 5.632251 3.766536 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.338949 0.000000 38 H 4.728228 2.460337 0.000000 39 H 6.286946 4.955021 4.298850 0.000000 40 H 4.741842 4.295193 4.955271 2.475047 0.000000 41 H 8.230046 8.803047 10.088259 7.376123 5.490791 42 H 11.091929 12.211022 13.890072 11.609678 9.535667 43 H 9.704486 11.110596 13.083671 11.552946 9.254550 44 H 5.990918 6.998215 8.950583 8.256221 6.085222 45 H 4.823660 5.433644 7.239496 6.611066 4.565679 46 H 5.825023 6.905036 8.480423 6.379174 4.037529 47 H 5.396752 7.009160 8.906368 7.543279 5.144451 48 H 6.716256 8.127399 9.939386 8.087565 5.699678 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457443 5.962403 4.521250 0.000000 45 H 4.539023 7.172127 6.078905 1.773604 0.000000 46 H 3.520173 6.447655 6.092920 4.761684 4.400309 47 H 4.914639 6.921825 6.018938 4.921169 4.846921 48 H 3.562759 5.185055 4.589807 4.430086 4.751004 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329297 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982459295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5557960162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000039 0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3193 2690. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000116 0.000000553 -0.000000156 2 9 0.000000275 0.000001152 0.000000287 3 9 -0.000000580 0.000001067 0.000000220 4 8 -0.000000592 0.000000540 -0.000000466 5 7 0.000001790 -0.000000363 0.000002010 6 7 -0.000000014 -0.000000945 0.000000723 7 7 0.000000584 0.000000530 0.000000592 8 7 -0.000000500 -0.000000310 0.000000007 9 7 -0.000000736 -0.000001684 -0.000001612 10 6 -0.000001589 -0.000000734 -0.000000366 11 6 0.000001594 0.000000669 0.000000662 12 6 0.000000030 0.000000215 0.000000605 13 6 0.000000194 -0.000000028 -0.000000278 14 6 0.000000019 0.000000123 0.000000254 15 6 0.000000093 0.000000844 0.000000039 16 6 0.000000318 -0.000000026 -0.000000060 17 6 0.000000149 -0.000000286 -0.000000205 18 6 0.000000110 0.000000023 -0.000000434 19 6 0.000001059 -0.000002309 0.000000306 20 6 0.000000078 -0.000000816 -0.000000092 21 6 0.000000155 -0.000000997 -0.000000646 22 6 -0.000000657 -0.000000915 -0.000001086 23 6 -0.000000271 -0.000001077 -0.000001035 24 6 -0.000000302 -0.000000741 -0.000001084 25 6 -0.000000583 -0.000000583 -0.000000558 26 6 -0.000000065 0.000000242 0.000000356 27 6 -0.000000136 0.000000414 0.000000413 28 6 0.000000563 0.000000450 0.000000165 29 6 0.000000033 0.000001378 0.000000309 30 6 -0.000000146 0.000001253 0.000001046 31 6 -0.000000283 0.000001037 0.000000406 32 1 0.000000337 -0.000000638 0.000000296 33 1 0.000000265 0.000000406 0.000000466 34 1 0.000000156 -0.000000176 0.000000186 35 1 -0.000000326 0.000000740 0.000000287 36 1 0.000000177 -0.000000295 -0.000000369 37 1 0.000000030 -0.000000943 -0.000000327 38 1 0.000000027 -0.000001566 -0.000000400 39 1 -0.000000117 -0.000001125 -0.000000962 40 1 -0.000000201 -0.000000421 -0.000000744 41 1 -0.000000142 0.000000343 -0.000000050 42 1 -0.000000065 0.000001333 0.000000418 43 1 0.000000137 0.000001348 0.000000690 44 1 -0.000000067 0.000000293 0.000000669 45 1 0.000000719 -0.000000021 0.000000478 46 1 -0.000000525 0.000000644 -0.000000379 47 1 -0.000000601 0.000000515 -0.000000288 48 1 -0.000000275 0.000000885 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001473 RMS 0.000000298 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= 1.64D-11 DEPred=-1.85D-11 R=-8.84D-01 Trust test=-8.84D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00111 0.00256 0.00378 0.00456 0.00522 Eigenvalues --- 0.00765 0.00951 0.01172 0.01445 0.01506 Eigenvalues --- 0.01656 0.01846 0.01868 0.02028 0.02090 Eigenvalues --- 0.02108 0.02140 0.02154 0.02161 0.02180 Eigenvalues --- 0.02200 0.02213 0.02236 0.02243 0.02262 Eigenvalues --- 0.02275 0.02376 0.02409 0.02502 0.02532 Eigenvalues --- 0.02560 0.02679 0.03379 0.04235 0.04434 Eigenvalues --- 0.04921 0.05147 0.05204 0.05337 0.05524 Eigenvalues --- 0.05616 0.05666 0.06048 0.06766 0.07389 Eigenvalues --- 0.07890 0.07921 0.08856 0.09213 0.11657 Eigenvalues --- 0.12919 0.14529 0.14709 0.15388 0.15509 Eigenvalues --- 0.15560 0.15778 0.15953 0.15964 0.15986 Eigenvalues --- 0.15998 0.16020 0.16118 0.16249 0.16644 Eigenvalues --- 0.17897 0.18093 0.19627 0.20348 0.21450 Eigenvalues --- 0.21988 0.22299 0.22601 0.22836 0.22998 Eigenvalues --- 0.23526 0.23879 0.24154 0.24597 0.24724 Eigenvalues --- 0.24943 0.25177 0.25605 0.25799 0.27964 Eigenvalues --- 0.28604 0.28990 0.29327 0.30016 0.31015 Eigenvalues --- 0.31713 0.32316 0.33256 0.34203 0.34386 Eigenvalues --- 0.34628 0.34867 0.35018 0.35156 0.35418 Eigenvalues --- 0.35458 0.35518 0.35532 0.35562 0.35629 Eigenvalues --- 0.35865 0.35928 0.36214 0.36800 0.36931 Eigenvalues --- 0.37884 0.39274 0.40194 0.41087 0.42901 Eigenvalues --- 0.43202 0.43607 0.44444 0.45683 0.46001 Eigenvalues --- 0.46350 0.46948 0.47226 0.47890 0.47937 Eigenvalues --- 0.48068 0.48963 0.50307 0.50567 0.51696 Eigenvalues --- 0.51889 0.53081 0.53827 0.55442 0.59342 Eigenvalues --- 0.62810 0.65211 1.28414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-4.33418041D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05347 0.26927 0.59384 0.02544 0.05798 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 -0.00001 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 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0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.952890D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925152 6.666747 2 9 0 -2.032090 10.800162 2.837382 3 9 0 2.387639 9.510138 -0.021460 4 8 0 1.075912 8.398683 4.442605 5 7 0 1.120331 11.153810 5.092953 6 7 0 2.125796 10.890922 5.957505 7 7 0 2.739732 12.499689 4.489656 8 7 0 -0.505162 7.357797 6.483467 9 7 0 3.779325 4.284818 11.994636 10 6 0 3.068377 11.722543 5.555557 11 6 0 1.508208 12.107769 4.225965 12 6 0 -0.107254 10.392671 5.135214 13 6 0 -0.066058 9.168014 4.179965 14 6 0 -1.360499 8.308928 4.362928 15 6 0 -1.357682 7.090943 3.428090 16 6 0 -1.491118 7.853076 5.792519 17 6 0 -2.205368 7.240699 8.035371 18 6 0 -0.886392 7.012505 7.763405 19 6 0 2.993019 4.750035 11.280904 20 6 0 0.113069 6.438018 8.683199 21 6 0 -0.104033 6.415767 10.065685 22 6 0 0.834631 5.860887 10.920555 23 6 0 2.016612 5.324479 10.398241 24 6 0 2.249149 5.351229 9.019388 25 6 0 1.301617 5.904917 8.172555 26 6 0 0.048614 9.657474 2.738920 27 6 0 1.174551 9.344556 1.979865 28 6 0 1.292227 9.826369 0.686059 29 6 0 0.322377 10.622777 0.099420 30 6 0 -0.806471 10.941942 0.845708 31 6 0 -0.921983 10.458233 2.137363 32 1 0 4.026189 11.775186 6.052842 33 1 0 0.868650 12.478519 3.437756 34 1 0 0.945599 7.984811 5.312577 35 1 0 -2.220458 8.939508 4.125043 36 1 0 -2.753219 7.027910 8.941043 37 1 0 -1.004628 6.851802 10.484427 38 1 0 0.662288 5.848881 11.990680 39 1 0 3.167263 4.937618 8.618024 40 1 0 1.476124 5.923215 7.103262 41 1 0 1.956075 8.733252 2.410513 42 1 0 0.450908 10.982999 -0.913984 43 1 0 -1.596981 11.561123 0.438689 44 1 0 -0.943546 11.046095 4.882740 45 1 0 -0.223651 10.055649 6.165877 46 1 0 -0.469851 6.482156 3.610068 47 1 0 -2.246593 6.478269 3.596297 48 1 0 -1.352096 7.411013 2.383738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883079 0.000000 3 F 8.726241 5.419515 0.000000 4 O 4.657313 4.243055 4.783705 0.000000 5 N 5.457438 3.892355 5.519506 2.831192 0.000000 6 N 5.954405 5.199175 6.141917 3.099747 1.351858 7 N 7.647148 5.328104 5.423242 4.425919 2.190393 8 N 2.553919 5.241691 7.437402 2.783587 4.357232 9 N 9.351044 12.652176 13.176772 9.014738 10.093885 10 C 7.234694 5.852694 6.038316 4.031950 2.081428 11 C 6.608493 4.021406 5.055858 3.740472 1.346164 12 C 4.090951 3.025074 5.796088 2.419830 1.445020 13 C 4.033549 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997428 5.891885 2.439366 3.844582 15 C 3.720806 3.816028 5.637316 2.943094 5.041746 16 C 1.735411 4.208420 7.182824 2.951203 4.266603 17 C 1.718989 6.302293 9.547701 5.001569 5.918659 18 C 2.540568 6.318597 8.806905 4.098760 5.320587 19 C 8.194541 11.539013 12.278783 7.984377 9.099782 20 C 3.987160 7.602867 9.506981 4.770106 6.011916 21 C 4.706510 8.671142 10.841313 6.078097 6.976832 22 C 6.080501 9.897081 11.638581 6.961499 7.877665 23 C 6.763047 10.175544 11.235105 6.767958 7.932874 24 C 6.292303 9.286392 9.952519 5.622313 7.096553 25 C 4.975339 7.971267 9.017702 4.492476 6.088324 26 C 5.258601 2.375871 3.621111 2.354238 2.988155 27 C 6.427491 3.624454 2.346125 2.639980 3.601064 28 C 7.596576 4.077689 1.341832 4.024514 4.605688 29 C 7.833832 3.615441 2.349018 4.937374 5.084693 30 C 6.909907 2.342864 3.606159 4.790532 4.668677 31 C 5.585906 1.356201 4.063618 3.680688 3.659288 32 H 8.025313 6.927669 6.686735 4.764217 3.122740 33 H 6.785072 3.404647 4.804663 4.206868 2.134918 34 H 4.161075 4.787424 5.732195 0.972175 3.181402 35 H 2.842372 2.270592 6.225244 3.355502 4.123209 36 H 2.456182 7.211421 10.626210 6.064422 6.843627 37 H 4.434248 8.667325 11.355523 6.574580 7.217389 38 H 6.781113 10.749778 12.675692 7.977845 8.713823 39 H 7.115223 9.737481 9.805939 5.812646 7.433512 40 H 4.912358 7.368169 8.028608 3.656120 5.614896 41 H 6.574000 4.512184 2.589265 2.239647 3.708511 42 H 8.868342 4.502383 2.591688 5.980164 6.046536 43 H 7.344749 2.553842 4.505050 5.759924 5.404800 44 H 4.135800 2.330000 6.124307 3.358678 2.077349 45 H 3.526235 3.860523 6.737920 2.721041 2.040444 46 H 4.215349 4.656481 5.524665 2.599150 5.152861 47 H 3.474417 4.393259 6.614870 3.929792 5.952885 48 H 4.613714 3.486333 4.917003 3.333114 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436389 6.398725 0.000000 9 N 9.100643 11.175400 7.627123 0.000000 10 C 1.319702 1.359452 5.716835 9.863413 0.000000 11 C 2.204624 1.319010 5.631360 11.256500 2.085748 12 C 2.431241 3.600223 3.344634 9.973115 3.468412 13 C 3.306401 4.366741 2.962401 9.985072 4.271130 14 C 4.622080 5.864336 2.476476 10.042620 5.717523 15 C 5.742159 6.868061 3.183289 10.375398 6.750394 16 C 4.726288 6.417831 1.301853 8.886861 5.984807 17 C 6.033294 8.042580 2.304955 7.760770 7.351788 18 C 5.232271 7.346795 1.379421 6.863855 6.534465 19 C 8.173196 10.307392 6.484836 1.159361 9.022258 20 C 5.595429 7.824897 2.463133 5.389185 6.814850 21 C 6.471189 8.728872 3.725669 4.831383 7.652928 22 C 7.183329 9.437137 4.870681 3.508399 8.254201 23 C 7.121611 9.322978 5.081258 2.595482 8.092775 24 C 6.330761 8.477005 4.247757 3.511519 7.298143 25 C 5.517785 7.689144 2.868506 4.834466 6.619281 26 C 4.024347 4.287818 4.429087 11.333662 4.617025 27 C 4.372384 4.324779 5.201065 11.518743 4.693291 28 C 5.442082 4.869216 6.552434 12.836602 5.519257 29 C 6.135257 5.351690 7.218100 13.914610 6.206403 30 C 5.893324 5.317941 6.687392 13.771181 6.148696 31 C 4.906084 4.807181 5.354910 12.545085 5.404212 32 H 2.098215 2.150215 6.342863 9.564072 1.080494 33 H 3.232649 2.146600 6.114369 12.199547 3.145692 34 H 3.202230 4.927498 1.966936 8.146770 4.305330 35 H 5.104494 6.116480 3.317561 10.935905 6.145195 36 H 6.901387 8.940231 3.346978 7.715122 8.209267 37 H 6.826937 9.047438 4.063641 5.635277 8.037863 38 H 7.997702 10.237890 5.828307 3.487439 9.038804 39 H 6.603396 8.626188 4.888795 3.493175 7.444709 40 H 5.139353 7.188718 2.523424 5.649302 6.209901 41 H 4.155177 4.372986 4.953637 10.722323 4.479328 42 H 7.073266 6.061220 8.293277 14.918996 7.018050 43 H 6.690708 6.008188 7.443075 14.676144 6.926324 44 H 3.255773 3.979195 4.044508 10.890337 4.123807 45 H 2.502199 4.191025 2.731028 9.126923 3.740116 46 H 5.628949 6.876468 3.004066 9.653226 6.615561 47 H 6.645645 7.868865 3.484523 10.566694 7.719457 48 H 6.080897 6.860946 4.186635 11.334635 6.941924 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335055 1.553699 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832535 3.921638 2.558873 1.535388 0.000000 16 C 5.436218 2.965918 2.521942 1.506184 2.487805 17 C 7.210450 4.769478 4.812000 3.916855 4.687007 18 C 6.649008 4.352007 4.261480 3.669977 4.361561 19 C 10.301121 8.900592 8.905045 8.915000 9.277668 20 C 7.345708 5.317520 5.269163 4.933198 5.495961 21 C 8.312674 6.334455 6.497539 6.138746 6.788605 22 C 9.181219 7.409075 7.562003 7.335800 7.902930 23 C 9.185232 7.608997 7.601134 7.532384 7.942874 24 C 8.317255 6.786426 6.583923 6.592432 6.877387 25 C 7.354837 5.599133 5.334708 5.232531 5.566729 26 C 3.216467 2.511381 1.526214 2.538027 3.006610 27 C 3.576540 3.563397 2.531939 3.630151 3.686235 28 C 4.216914 4.698321 3.806014 4.781104 4.692900 29 C 4.543101 5.059323 4.349490 5.134537 5.135805 30 C 4.259463 4.380692 3.848675 4.428381 4.669339 31 C 3.604033 3.107280 2.563102 3.124892 3.632416 32 H 3.128629 4.454070 5.201105 6.624739 7.603783 33 H 1.080631 2.860859 3.519090 4.817732 5.829461 34 H 4.300702 2.633960 1.925157 2.514950 3.107312 35 H 4.893977 2.756403 2.167180 1.092588 2.155763 36 H 8.136135 5.727747 5.871009 4.953767 5.687191 37 H 8.550315 6.477431 6.781740 6.302587 7.069209 38 H 10.008999 8.260487 8.517888 8.265960 8.884872 39 H 8.570515 7.253278 6.931594 7.069102 7.214385 40 H 6.821187 5.133842 4.631708 4.609500 4.785492 41 H 3.857955 3.799341 2.721948 3.871904 3.835835 42 H 5.366755 6.103509 5.432286 6.186894 6.105137 43 H 4.927928 5.063784 4.697642 5.102191 5.382963 44 H 2.751291 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180958 2.755736 4.191775 46 H 5.994962 4.213036 2.775187 2.167291 1.091779 47 H 6.796049 4.718853 3.511428 2.173522 1.092623 48 H 5.799539 4.243882 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537285 4.937723 3.764166 2.455449 2.420117 25 C 4.154427 3.755273 2.486270 3.722422 1.399143 26 C 3.866664 6.242886 5.754610 10.281924 6.760436 27 C 4.885349 7.247015 6.567745 10.532131 7.383048 28 C 6.141403 8.539979 7.921681 11.870661 8.765020 29 C 6.585695 8.989286 8.557561 12.909183 9.551821 30 C 5.872033 8.206545 7.956217 12.714919 9.086097 31 C 4.524480 6.840037 6.597473 11.468003 7.751221 32 H 6.774319 7.957656 7.052844 8.817756 7.121562 33 H 5.701590 7.617244 7.188095 11.214160 8.035746 34 H 2.487024 4.230355 3.210626 7.090602 3.800890 35 H 2.119610 4.263431 4.327904 9.794813 5.699086 36 H 3.490989 1.079658 2.207287 6.609305 2.937697 37 H 4.822160 2.755157 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179312 5.874422 4.633319 2.675160 3.403462 40 H 3.774512 4.019698 2.683993 4.596739 2.149219 41 H 4.908749 7.154324 6.300320 9.778809 6.929023 42 H 7.651474 10.057413 9.635884 13.929374 10.624354 43 H 6.513395 8.760467 8.651377 13.601936 9.856086 44 H 3.364952 5.100227 4.956949 9.801705 6.065830 45 H 2.568501 3.917416 3.500292 8.041144 4.420129 46 H 2.772273 4.813597 4.207728 8.592638 5.106702 47 H 2.698931 4.504263 4.415919 9.460101 5.607691 48 H 3.440136 5.718220 5.414472 10.252824 6.540386 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013329 9.053786 9.017375 7.926561 6.721315 27 C 8.694428 9.601429 9.366917 8.164332 7.084961 28 C 10.077655 10.985415 10.729316 9.507205 8.451360 29 C 10.826227 11.833637 11.705046 10.538856 9.401735 30 C 10.295031 11.402319 11.435759 10.363490 9.137743 31 C 8.936938 10.068056 10.160358 9.137824 7.880395 32 H 7.866703 8.298169 8.033213 7.295580 6.810032 33 H 9.035072 9.989319 10.047211 9.157437 8.112830 34 H 5.114261 5.997732 5.838528 4.730269 3.554178 35 H 6.792625 8.061666 8.388934 7.537091 6.164098 36 H 2.942401 4.260643 5.270331 5.276464 4.277077 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259324 9.051460 8.684883 7.429751 6.452047 42 H 11.904650 12.901147 12.745066 11.559515 10.443936 43 H 11.017379 12.176820 12.294164 11.268713 10.010356 44 H 7.000546 8.154968 8.480576 7.728949 6.503487 45 H 5.335874 6.428293 6.731690 6.032315 4.856106 46 H 6.466314 7.451904 7.321339 6.158953 4.928244 47 H 6.815237 7.969935 8.110030 7.133851 5.818992 48 H 7.846050 8.947733 8.940586 7.825825 6.543770 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593557 5.534342 6.330465 7.105596 7.152841 33 H 3.019789 3.469978 3.845147 3.858326 3.447581 34 H 3.197826 3.606702 4.991608 5.875736 5.636248 35 H 2.754178 4.036327 4.995206 5.050252 4.094282 36 H 7.295972 8.321792 9.609463 10.027794 9.200214 37 H 8.305058 9.126348 10.494361 11.127873 10.472508 38 H 10.023823 10.615959 12.000487 12.818256 12.341270 39 H 8.158852 8.213231 9.504300 10.629253 10.594875 40 H 5.918611 6.168121 7.513250 8.512979 8.339955 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975959 4.909026 4.966076 4.040701 45 H 3.460738 4.470271 5.690243 6.117327 5.424887 46 H 3.333219 3.681705 4.778966 5.486075 5.257822 47 H 4.013778 4.746860 5.674725 6.000391 5.437285 48 H 2.671091 3.207124 3.963395 4.282218 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445909 0.000000 33 H 2.996489 4.159736 0.000000 34 H 4.437078 4.940139 4.869732 0.000000 35 H 2.818410 7.125874 4.747583 3.513630 0.000000 36 H 7.836492 8.765769 8.550628 5.269030 5.208829 37 H 9.093220 8.317919 9.210032 5.642262 6.802832 38 H 10.992902 9.038520 10.823456 7.017088 8.929191 39 H 9.444474 7.353248 9.433133 5.014694 8.076481 40 H 7.139850 6.469296 7.535050 2.781760 5.624280 41 H 3.366510 5.177383 4.032958 3.162784 4.519467 42 H 3.386875 7.870632 4.620468 6.928485 6.058370 43 H 2.134826 7.948872 3.989405 6.558163 4.566267 44 H 2.807693 5.157419 2.724678 3.622856 2.577270 45 H 4.108366 4.585926 3.808683 2.526585 3.065618 46 H 4.264091 7.361908 6.146352 2.675819 3.060784 47 H 4.441080 8.569699 6.762608 3.924968 2.517529 48 H 3.087271 7.838002 5.632253 3.766530 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286953 4.955022 4.298850 0.000000 40 H 4.741849 4.295193 4.955271 2.475047 0.000000 41 H 8.230034 8.803051 10.088264 7.376110 5.490770 42 H 11.091921 12.211025 13.890076 11.609668 9.535655 43 H 9.704480 11.110600 13.083673 11.552938 9.254541 44 H 5.990872 6.998194 8.950561 8.256185 6.085180 45 H 4.823636 5.433639 7.239483 6.611018 4.565625 46 H 5.825025 6.905029 8.480415 6.379171 4.037529 47 H 5.396767 7.009161 8.906368 7.543288 5.144464 48 H 6.716262 8.127399 9.939384 8.087560 5.699674 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962423 4.521263 0.000000 45 H 4.539019 7.172129 6.078912 1.773605 0.000000 46 H 3.520154 6.447669 6.092945 4.761682 4.400298 47 H 4.914616 6.921830 6.018961 4.921169 4.846925 48 H 3.562728 5.185062 4.589836 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991916305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5567416738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000024 -0.000001 0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 0.000000077 0.000000137 0.000000134 2 9 0.000000104 0.000000866 0.000000664 3 9 -0.000000191 0.000000934 0.000000113 4 8 -0.000000115 0.000000171 -0.000000071 5 7 0.000000368 0.000000021 0.000000453 6 7 0.000000128 -0.000000355 0.000000461 7 7 0.000000531 -0.000000172 0.000000532 8 7 -0.000000013 -0.000000086 -0.000000289 9 7 -0.000000248 -0.000001830 -0.000001187 10 6 0.000000409 -0.000000287 0.000000545 11 6 0.000000407 -0.000000064 0.000000851 12 6 0.000000396 0.000000137 0.000000425 13 6 0.000000096 0.000000364 0.000000120 14 6 -0.000000081 0.000000455 0.000000070 15 6 -0.000000275 0.000000631 -0.000000201 16 6 -0.000000079 0.000000244 -0.000000044 17 6 -0.000000071 -0.000000280 -0.000000158 18 6 -0.000000192 -0.000000268 -0.000000158 19 6 -0.000000018 -0.000001638 -0.000000831 20 6 -0.000000069 -0.000000652 -0.000000419 21 6 0.000000026 -0.000000874 -0.000000466 22 6 -0.000000014 -0.000001213 -0.000000612 23 6 -0.000000240 -0.000001291 -0.000000829 24 6 -0.000000257 -0.000001054 -0.000000819 25 6 -0.000000207 -0.000000755 -0.000000577 26 6 0.000000020 0.000000663 0.000000278 27 6 -0.000000087 0.000000737 0.000000136 28 6 -0.000000133 0.000000917 0.000000232 29 6 -0.000000003 0.000001102 0.000000467 30 6 0.000000050 0.000001099 0.000000502 31 6 0.000000160 0.000000828 0.000000543 32 1 0.000000432 -0.000000604 0.000000496 33 1 0.000000447 0.000000331 0.000000784 34 1 -0.000000060 -0.000000070 -0.000000121 35 1 -0.000000034 0.000000606 0.000000249 36 1 -0.000000014 -0.000000372 -0.000000145 37 1 0.000000066 -0.000000851 -0.000000276 38 1 0.000000045 -0.000001416 -0.000000594 39 1 -0.000000325 -0.000001099 -0.000000931 40 1 -0.000000273 -0.000000531 -0.000000663 41 1 -0.000000146 0.000000490 -0.000000049 42 1 -0.000000054 0.000001328 0.000000514 43 1 0.000000078 0.000001303 0.000000739 44 1 0.000000276 0.000000315 0.000000579 45 1 0.000000235 -0.000000065 0.000000359 46 1 -0.000000407 0.000000524 -0.000000398 47 1 -0.000000408 0.000000728 -0.000000276 48 1 -0.000000334 0.000000897 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001830 RMS 0.000000561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000355 RMS 0.000000089 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 6.18D-11 DEPred=-6.95D-11 R=-8.89D-01 Trust test=-8.89D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00007 0.00061 0.00287 0.00297 0.00608 Eigenvalues --- 0.00808 0.01037 0.01081 0.01262 0.01444 Eigenvalues --- 0.01553 0.01754 0.01834 0.01908 0.02066 Eigenvalues --- 0.02138 0.02153 0.02158 0.02167 0.02171 Eigenvalues --- 0.02205 0.02218 0.02235 0.02242 0.02264 Eigenvalues --- 0.02293 0.02351 0.02430 0.02538 0.02601 Eigenvalues --- 0.02824 0.02879 0.03446 0.03914 0.04264 Eigenvalues --- 0.04585 0.05015 0.05156 0.05233 0.05547 Eigenvalues --- 0.05594 0.05741 0.05845 0.06481 0.07455 Eigenvalues --- 0.07806 0.08265 0.08750 0.09148 0.12197 Eigenvalues --- 0.13167 0.13710 0.14548 0.15253 0.15546 Eigenvalues --- 0.15654 0.15798 0.15837 0.15944 0.15953 Eigenvalues --- 0.16004 0.16019 0.16099 0.16103 0.16775 Eigenvalues --- 0.17031 0.17986 0.19387 0.19886 0.21165 Eigenvalues --- 0.21585 0.22115 0.22449 0.22625 0.22924 Eigenvalues --- 0.23518 0.24129 0.24204 0.24452 0.24794 Eigenvalues --- 0.24939 0.25054 0.25477 0.26973 0.27287 Eigenvalues --- 0.28680 0.29096 0.29638 0.30274 0.30857 Eigenvalues --- 0.31959 0.32647 0.33943 0.34229 0.34433 Eigenvalues --- 0.34613 0.34714 0.35050 0.35179 0.35418 Eigenvalues --- 0.35473 0.35520 0.35570 0.35580 0.35646 Eigenvalues --- 0.35712 0.36032 0.36452 0.36625 0.37591 Eigenvalues --- 0.39103 0.39237 0.40533 0.41408 0.43096 Eigenvalues --- 0.43356 0.43907 0.44332 0.45161 0.45785 Eigenvalues --- 0.46080 0.46773 0.47293 0.48018 0.48072 Eigenvalues --- 0.48325 0.49016 0.50411 0.51259 0.51516 Eigenvalues --- 0.53178 0.53748 0.54424 0.55457 0.59368 Eigenvalues --- 0.62757 0.66180 1.28970 Eigenvalue 1 is 7.38D-05 Eigenvector: D14 D33 D34 D35 D36 1 -0.24188 -0.22899 -0.21670 -0.21427 -0.21112 D37 D38 D17 D30 D6 1 -0.19883 -0.19640 -0.18675 -0.17663 -0.17570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-6.37061262D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.11544 0.38778 -0.41445 -0.23445 0.14568 Iteration 1 RMS(Cart)= 0.00005281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95485 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92853 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91666 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D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.088284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988503 7.925192 6.666768 2 9 0 -2.032119 10.800136 2.837325 3 9 0 2.387676 9.510133 -0.021424 4 8 0 1.075890 8.398703 4.442615 5 7 0 1.120308 11.153825 5.092963 6 7 0 2.125721 10.890982 5.957592 7 7 0 2.739744 12.499680 4.489704 8 7 0 -0.505161 7.357810 6.483462 9 7 0 3.779313 4.284709 11.994583 10 6 0 3.068327 11.722581 5.555658 11 6 0 1.508236 12.107747 4.225957 12 6 0 -0.107288 10.392697 5.135196 13 6 0 -0.066081 9.168027 4.179964 14 6 0 -1.360517 8.308932 4.362930 15 6 0 -1.357687 7.090940 3.428101 16 6 0 -1.491123 7.853088 5.792522 17 6 0 -2.205339 7.240772 8.035398 18 6 0 -0.886372 7.012540 7.763409 19 6 0 2.993018 4.749959 11.280861 20 6 0 0.113093 6.438041 8.683193 21 6 0 -0.103994 6.415784 10.065681 22 6 0 0.834668 5.860881 10.920538 23 6 0 2.016630 5.324446 10.398209 24 6 0 2.249153 5.351204 9.019355 25 6 0 1.301627 5.904922 8.172535 26 6 0 0.048600 9.657464 2.738914 27 6 0 1.174552 9.344547 1.979880 28 6 0 1.292244 9.826348 0.686071 29 6 0 0.322393 10.622735 0.099405 30 6 0 -0.806471 10.941896 0.845670 31 6 0 -0.921998 10.458205 2.137330 32 1 0 4.026108 11.775252 6.052999 33 1 0 0.868728 12.478457 3.437690 34 1 0 0.945580 7.984843 5.312592 35 1 0 -2.220483 8.939501 4.125043 36 1 0 -2.753175 7.028012 8.941085 37 1 0 -1.004575 6.851834 10.484438 38 1 0 0.662335 5.848871 11.990664 39 1 0 3.167254 4.937574 8.617978 40 1 0 1.476122 5.923220 7.103240 41 1 0 1.956078 8.733260 2.410552 42 1 0 0.450936 10.982946 -0.914001 43 1 0 -1.596981 11.561063 0.438630 44 1 0 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6.302304 9.547678 5.001535 5.918600 18 C 2.540572 6.318617 8.806871 4.098731 5.320553 19 C 8.194544 11.539062 12.278735 7.984380 9.099814 20 C 3.987165 7.602893 9.506935 4.770081 6.011892 21 C 4.706518 8.671179 10.841268 6.078073 6.976810 22 C 6.080507 9.897123 11.638530 6.961481 7.877656 23 C 6.763052 10.175584 11.235051 6.767950 7.932886 24 C 6.292306 9.286423 9.952465 5.622308 7.096566 25 C 4.975343 7.971289 9.017649 4.492461 6.088318 26 C 5.258593 2.375874 3.621111 2.354231 2.988177 27 C 6.427481 3.624457 2.346126 2.639965 3.601071 28 C 7.596573 4.077689 1.341832 4.024500 4.605698 29 C 7.833838 3.615439 2.349017 4.937362 5.084717 30 C 6.909917 2.342861 3.606158 4.790525 4.668714 31 C 5.585911 1.356200 4.063619 3.680685 3.659325 32 H 8.025238 6.927736 6.686840 4.764264 3.122742 33 H 6.785086 3.404719 4.804541 4.206802 2.134917 34 H 4.161052 4.787433 5.732178 0.972173 3.181385 35 H 2.842366 2.270608 6.225266 3.355502 4.123225 36 H 2.456182 7.211430 10.626186 6.064385 6.843555 37 H 4.434261 8.667368 11.355485 6.574554 7.217358 38 H 6.781120 10.749825 12.675642 7.977827 8.713814 39 H 7.115224 9.737508 9.805880 5.812647 7.433538 40 H 4.912359 7.368182 8.028556 3.656108 5.614895 41 H 6.573981 4.512187 2.589269 2.239629 3.708500 42 H 8.868351 4.502380 2.591686 5.980151 6.046558 43 H 7.344767 2.553839 4.505048 5.759918 5.404842 44 H 4.135819 2.330011 6.124268 3.358675 2.077347 45 H 3.526184 3.860525 6.737920 2.721069 2.040445 46 H 4.215352 4.656479 5.524678 2.599150 5.152866 47 H 3.474449 4.393246 6.614881 3.929792 5.952892 48 H 4.613733 3.486319 4.917013 3.333103 5.240356 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436370 6.398695 0.000000 9 N 9.100685 11.175404 7.627131 0.000000 10 C 1.319703 1.359451 5.716805 9.863428 0.000000 11 C 2.204624 1.319009 5.631341 11.256522 2.085747 12 C 2.431245 3.600226 3.344647 9.973184 3.468416 13 C 3.306438 4.366750 2.962394 9.985096 4.271159 14 C 4.622097 5.864348 2.476474 10.042627 5.717539 15 C 5.742192 6.868071 3.183277 10.375371 6.750422 16 C 4.726268 6.417818 1.301853 8.886866 5.984786 17 C 6.033190 8.042505 2.304952 7.760768 7.351685 18 C 5.232206 7.346738 1.379419 6.863856 6.534393 19 C 8.173222 10.307382 6.484842 1.159361 9.022254 20 C 5.595378 7.824839 2.463134 5.389185 6.814782 21 C 6.471122 8.728812 3.725673 4.831379 7.652844 22 C 7.183283 9.437085 4.870685 3.508394 8.254131 23 C 7.121607 9.322944 5.081263 2.595481 8.092743 24 C 6.330779 8.476976 4.247760 3.511522 7.298129 25 C 5.517780 7.689099 2.868507 4.834468 6.619247 26 C 4.024412 4.287857 4.429075 11.333673 4.617089 27 C 4.372457 4.324802 5.201039 11.518725 4.693359 28 C 5.442156 4.869249 6.552410 12.836577 5.519334 29 C 6.135332 5.351751 7.218086 13.914602 6.206490 30 C 5.893393 5.318018 6.687388 13.771196 6.148782 31 C 4.906147 4.807248 5.354910 12.545111 5.404286 32 H 2.098216 2.150213 6.342830 9.564078 1.080494 33 H 3.232648 2.146599 6.114353 12.199567 3.145691 34 H 3.202249 4.927466 1.966915 8.146782 4.305325 35 H 5.104508 6.116511 3.317562 10.935919 6.145218 36 H 6.901260 8.940140 3.346975 7.715113 8.209140 37 H 6.826844 9.047370 4.063648 5.635269 8.037759 38 H 7.997646 10.237836 5.828312 3.487431 9.038726 39 H 6.603446 8.626172 4.888796 3.493181 7.444723 40 H 5.139372 7.188681 2.523421 5.649305 6.209888 41 H 4.155242 4.372977 4.953600 10.722288 4.479379 42 H 7.073341 6.061283 8.293261 14.918982 7.018139 43 H 6.690774 6.008277 7.443077 14.676169 6.926411 44 H 3.255764 3.979193 4.044550 10.890432 4.123801 45 H 2.502191 4.191025 2.731059 9.127026 3.740112 46 H 5.628990 6.876472 3.004041 9.653180 6.615590 47 H 6.645671 7.868877 3.484525 10.566668 7.719480 48 H 6.080937 6.860962 4.186621 11.334601 6.941961 11 12 13 14 15 11 C 0.000000 12 C 2.525476 0.000000 13 C 3.335048 1.553700 0.000000 14 C 4.762300 2.551285 1.564316 0.000000 15 C 5.832533 3.921641 2.558873 1.535388 0.000000 16 C 5.436213 2.965922 2.521934 1.506182 2.487802 17 C 7.210404 4.769447 4.811975 3.916849 4.687019 18 C 6.648974 4.352004 4.261465 3.669973 4.361557 19 C 10.301131 8.900651 8.905063 8.915006 9.277643 20 C 7.345676 5.317533 5.269155 4.933197 5.495949 21 C 8.312648 6.334472 6.497534 6.138748 6.788597 22 C 9.181201 7.409104 7.562003 7.335803 7.902915 23 C 9.185223 7.609041 7.601142 7.532387 7.942853 24 C 8.317241 6.786469 6.583931 6.592432 6.877361 25 C 7.354809 5.599160 5.334707 5.232529 5.566708 26 C 3.216477 2.511382 1.526213 2.538026 3.006604 27 C 3.576518 3.563390 2.531936 3.630151 3.686234 28 C 4.216898 4.698314 3.806011 4.781106 4.692900 29 C 4.543117 5.059321 4.349488 5.134541 5.135801 30 C 4.259509 4.380697 3.848676 4.428384 4.669331 31 C 3.604079 3.107288 2.563104 3.124895 3.632408 32 H 3.128628 4.454075 5.201144 6.624759 7.603822 33 H 1.080630 2.860861 3.519060 4.817731 5.829438 34 H 4.300663 2.633964 1.925157 2.514950 3.107314 35 H 4.894008 2.756408 2.167184 1.092589 2.155765 36 H 8.136079 5.727706 5.870980 4.953762 5.687208 37 H 8.550288 6.477440 6.781734 6.302594 7.069211 38 H 10.008985 8.260516 8.517889 8.265964 8.884859 39 H 8.570506 7.253328 6.931606 7.069101 7.214353 40 H 6.821156 5.133869 4.631707 4.609495 4.785467 41 H 3.857904 3.799329 2.721942 3.871903 3.835838 42 H 5.366770 6.103506 5.432284 6.186898 6.105135 43 H 4.927990 5.063792 4.697644 5.102196 5.382955 44 H 2.751296 1.090912 2.188845 2.817133 4.234479 45 H 3.312676 1.090596 2.180965 2.755733 4.191779 46 H 5.994951 4.213044 2.775193 2.167291 1.091779 47 H 6.796052 4.718859 3.511430 2.173524 1.092624 48 H 5.799537 4.243881 2.822650 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432185 0.000000 18 C 2.226352 1.365921 0.000000 19 C 7.736847 6.615141 5.704508 0.000000 20 C 3.596087 2.537546 1.474782 4.229831 0.000000 21 C 4.716976 3.036166 2.503735 3.720634 1.399606 22 C 5.972833 4.412456 3.775680 2.454069 2.420640 23 C 6.317492 5.203863 4.268401 1.436122 2.793711 24 C 5.537286 4.937726 3.764167 2.455451 2.420118 25 C 4.154427 3.755278 2.486271 3.722423 1.399143 26 C 3.866658 6.242867 5.754594 10.281929 6.760422 27 C 4.885336 7.246987 6.567714 10.532108 7.383013 28 C 6.141395 8.539958 7.921653 11.870633 8.764986 29 C 6.585694 8.989276 8.557545 12.909171 9.551800 30 C 5.872038 8.206542 7.956214 12.714929 9.086092 31 C 4.524485 6.840032 6.597472 11.468024 7.751222 32 H 6.774294 7.957534 7.052758 8.817741 7.121477 33 H 5.701593 7.617227 7.188078 11.214170 8.035727 34 H 2.487009 4.230319 3.210596 7.090607 3.800866 35 H 2.119610 4.263424 4.327902 9.794825 5.699088 36 H 3.490985 1.079658 2.207286 6.609298 2.937698 37 H 4.822169 2.755160 2.728332 4.586166 2.159836 38 H 6.860848 5.079870 4.649979 2.672735 3.404138 39 H 6.179312 5.874425 4.633320 2.675165 3.403462 40 H 3.774509 4.019703 2.683993 4.596741 2.149218 41 H 4.908729 7.154285 6.300276 9.778769 6.928972 42 H 7.651474 10.057405 9.635868 13.929356 10.624332 43 H 6.513405 8.760473 8.651382 13.601956 9.856091 44 H 3.364988 5.100240 4.956985 9.801792 6.065879 45 H 2.568498 3.917368 3.500296 8.041238 4.420164 46 H 2.772262 4.813596 4.207710 8.592594 5.106673 47 H 2.698939 4.504299 4.415934 9.460080 5.607695 48 H 3.440135 5.718233 5.414467 10.252792 6.540370 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786652 2.423847 1.398578 0.000000 25 C 2.412624 2.787743 2.408694 1.386187 0.000000 26 C 8.013320 9.053779 9.017371 7.926554 6.721301 27 C 8.694396 9.601396 9.366886 8.164298 7.084923 28 C 10.077624 10.985381 10.729281 9.507166 8.451319 29 C 10.826214 11.833621 11.705027 10.538830 9.401706 30 C 10.295036 11.402325 11.435761 10.363484 9.137731 31 C 8.936948 10.068068 10.160370 9.137829 7.880392 32 H 7.866592 8.298073 8.033166 7.295563 6.809993 33 H 9.035068 9.989318 10.047207 9.157417 8.112799 34 H 5.114236 5.997714 5.838523 4.730270 3.554168 35 H 6.792633 8.061675 8.388942 7.537096 6.164099 36 H 2.942397 4.260639 5.270330 5.276466 4.277081 37 H 1.084685 2.134241 3.386447 3.871060 3.400016 38 H 2.148071 1.083981 2.155238 3.405047 3.871686 39 H 3.870661 3.405178 2.154722 1.084022 2.148196 40 H 3.393441 3.871319 3.392270 2.143892 1.083593 41 H 8.259273 9.051407 8.684834 7.429702 6.451996 42 H 11.904635 12.901128 12.745042 11.559483 10.443904 43 H 11.017396 12.176838 12.294177 11.268715 10.010352 44 H 7.000604 8.155036 8.480650 7.729014 6.503539 45 H 5.335906 6.428345 6.731766 6.032396 4.856169 46 H 6.466287 7.451869 7.321298 6.158910 4.928207 47 H 6.815245 7.969933 8.110017 7.133833 5.818982 48 H 7.846039 8.947714 8.940558 7.825791 6.543742 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823777 2.428194 1.385287 0.000000 30 C 2.442393 2.786110 2.382126 1.390363 0.000000 31 C 1.394686 2.379190 2.721812 2.393474 1.384084 32 H 5.593636 5.534438 6.330573 7.105708 7.152942 33 H 3.019751 3.469889 3.845056 3.858281 3.447590 34 H 3.197820 3.606687 4.991594 5.875725 5.636243 35 H 2.754190 4.036341 4.995225 5.050273 4.094301 36 H 7.295950 8.321763 9.609441 10.027784 9.200211 37 H 8.305052 9.126320 10.494337 11.127868 10.472521 38 H 10.023819 10.615928 12.000456 12.818244 12.341280 39 H 8.158846 8.213198 9.504257 10.629222 10.594864 40 H 5.918593 6.168083 7.513207 8.512945 8.339936 41 H 2.144865 1.081634 2.146939 3.403005 3.867635 42 H 3.906732 3.403310 2.146101 1.083174 2.163145 43 H 3.409242 3.869081 3.379066 2.163222 1.083492 44 H 2.740165 3.975931 4.908993 4.966046 4.040681 45 H 3.460742 4.470276 5.690244 6.117327 5.424887 46 H 3.333218 3.681707 4.778968 5.486073 5.257817 47 H 4.013771 4.746857 5.674724 6.000385 5.437273 48 H 2.671080 3.207119 3.963393 4.282211 3.889807 31 32 33 34 35 31 C 0.000000 32 H 6.445993 0.000000 33 H 2.996506 4.159734 0.000000 34 H 4.437077 4.940148 4.869674 0.000000 35 H 2.818427 7.125897 4.747619 3.513630 0.000000 36 H 7.836486 8.765616 8.550607 5.268992 5.208821 37 H 9.093236 8.317780 9.210038 5.642234 6.802844 38 H 10.992919 9.038409 10.823464 7.017069 8.929201 39 H 9.444476 7.353271 9.433107 5.014704 8.076484 40 H 7.139841 6.469290 7.535006 2.781759 5.624278 41 H 3.366512 5.177467 4.032846 3.162763 4.519477 42 H 3.386875 7.870749 4.620423 6.928474 6.058392 43 H 2.134826 7.948971 3.989447 6.558161 4.566288 44 H 2.807679 5.157410 2.724693 3.622864 2.577290 45 H 4.108367 4.585921 3.808692 2.526616 3.065599 46 H 4.264087 7.361954 6.146314 2.675824 3.060787 47 H 4.441068 8.569732 6.762597 3.924976 2.517526 48 H 3.087257 7.838055 5.632222 3.766525 2.474377 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728215 2.460333 0.000000 39 H 6.286955 4.955020 4.298848 0.000000 40 H 4.741855 4.295193 4.955269 2.475046 0.000000 41 H 8.229994 8.803003 10.088212 7.376064 5.490720 42 H 11.091913 12.211020 13.890061 11.609630 9.535617 43 H 9.704487 11.110627 13.083698 11.552933 9.254527 44 H 5.990878 6.998251 8.950633 8.256251 6.085223 45 H 4.823575 5.433651 7.239531 6.611111 4.565691 46 H 5.825029 6.905012 8.480382 6.379123 4.037489 47 H 5.396811 7.009182 8.906368 7.543260 5.144449 48 H 6.716281 8.127402 9.939368 8.087517 5.699640 41 42 43 44 45 41 H 0.000000 42 H 4.287096 0.000000 43 H 4.950674 2.521467 0.000000 44 H 4.457430 5.962392 4.521249 0.000000 45 H 4.539024 7.172128 6.078911 1.773605 0.000000 46 H 3.520161 6.447667 6.092939 4.761693 4.400314 47 H 4.914620 6.921825 6.018947 4.921185 4.846929 48 H 3.562729 5.185057 4.589822 4.430093 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329290 0.0729434 0.0654506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989342899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564843547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000025 0.000017 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2415 2238. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001620 0.000001051 0.000001501 2 9 0.000000119 0.000000477 0.000001518 3 9 -0.000000099 0.000000311 -0.000000025 4 8 0.000000854 0.000001493 0.000000023 5 7 0.000000531 -0.000000036 0.000001865 6 7 0.000000094 -0.000001751 -0.000001444 7 7 0.000001828 0.000000212 -0.000000088 8 7 -0.000000076 -0.000000664 -0.000000896 9 7 -0.000000414 -0.000001974 -0.000001073 10 6 -0.000000765 0.000000276 0.000001961 11 6 -0.000000715 -0.000001219 0.000000497 12 6 0.000000820 0.000000834 -0.000000420 13 6 0.000001112 -0.000000555 -0.000000545 14 6 -0.000000092 0.000000168 -0.000000023 15 6 -0.000000164 0.000000458 -0.000000866 16 6 -0.000000553 0.000000516 -0.000000159 17 6 -0.000000152 -0.000002512 -0.000000052 18 6 -0.000001229 0.000001427 0.000001335 19 6 0.000001527 -0.000001489 -0.000000873 20 6 -0.000000304 -0.000000473 -0.000000176 21 6 0.000000040 -0.000000218 -0.000000597 22 6 -0.000001039 -0.000001396 -0.000000223 23 6 -0.000001185 -0.000001321 -0.000000663 24 6 0.000000529 -0.000000997 -0.000001627 25 6 -0.000000763 -0.000001080 -0.000000536 26 6 -0.000000644 0.000001948 -0.000000364 27 6 -0.000000178 0.000001270 0.000000028 28 6 -0.000000194 0.000001494 -0.000000104 29 6 0.000000068 0.000000891 0.000000925 30 6 0.000000175 0.000001338 0.000000134 31 6 0.000001204 0.000000230 0.000000649 32 1 0.000000510 -0.000000884 0.000000492 33 1 0.000000015 0.000000716 0.000000552 34 1 -0.000000354 -0.000001011 0.000000984 35 1 0.000000370 0.000000656 0.000000104 36 1 -0.000000269 -0.000000687 -0.000000058 37 1 -0.000000201 -0.000000894 -0.000000435 38 1 -0.000000007 -0.000001426 -0.000000696 39 1 -0.000000359 -0.000001105 -0.000000924 40 1 -0.000000032 -0.000000377 -0.000000874 41 1 -0.000000444 0.000000706 -0.000000463 42 1 0.000000088 0.000001404 0.000000303 43 1 0.000000041 0.000001336 0.000000729 44 1 -0.000000506 0.000000414 0.000001007 45 1 0.000000495 -0.000000259 -0.000000054 46 1 -0.000000525 0.000000742 -0.000000322 47 1 -0.000000312 0.000000983 -0.000000057 48 1 -0.000000464 0.000000981 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002512 RMS 0.000000868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002141 RMS 0.000000574 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= 7.37D-11 DEPred=-4.09D-11 R=-1.80D+00 Trust test=-1.80D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00030 0.00143 0.00254 0.00382 0.00492 Eigenvalues --- 0.00751 0.00823 0.01085 0.01296 0.01491 Eigenvalues --- 0.01582 0.01681 0.01791 0.01865 0.02018 Eigenvalues --- 0.02078 0.02097 0.02144 0.02153 0.02169 Eigenvalues --- 0.02185 0.02214 0.02219 0.02241 0.02255 Eigenvalues --- 0.02282 0.02310 0.02342 0.02449 0.02452 Eigenvalues --- 0.02540 0.02794 0.03385 0.03920 0.04420 Eigenvalues --- 0.04731 0.05006 0.05125 0.05371 0.05538 Eigenvalues --- 0.05626 0.05876 0.06066 0.06410 0.06883 Eigenvalues --- 0.07817 0.08079 0.08684 0.09285 0.11686 Eigenvalues --- 0.13221 0.14092 0.14445 0.15169 0.15430 Eigenvalues --- 0.15674 0.15777 0.15828 0.15937 0.15967 Eigenvalues --- 0.16001 0.16015 0.16093 0.16141 0.17151 Eigenvalues --- 0.17864 0.18493 0.19436 0.20115 0.21053 Eigenvalues --- 0.21376 0.21781 0.22363 0.22610 0.22844 Eigenvalues --- 0.23325 0.23691 0.23901 0.24388 0.24585 Eigenvalues --- 0.24885 0.25076 0.25144 0.25761 0.26696 Eigenvalues --- 0.27978 0.28748 0.29231 0.29911 0.31883 Eigenvalues --- 0.32140 0.32837 0.33881 0.34097 0.34433 Eigenvalues --- 0.34613 0.34733 0.34945 0.35080 0.35404 Eigenvalues --- 0.35446 0.35510 0.35522 0.35547 0.35597 Eigenvalues --- 0.35684 0.36022 0.36166 0.36447 0.37159 Eigenvalues --- 0.38059 0.39620 0.39829 0.41066 0.43014 Eigenvalues --- 0.43028 0.43645 0.44359 0.45249 0.45834 Eigenvalues --- 0.46033 0.46502 0.47117 0.47589 0.48030 Eigenvalues --- 0.48126 0.48796 0.49554 0.50502 0.51687 Eigenvalues --- 0.53081 0.53195 0.53804 0.55473 0.59720 Eigenvalues --- 0.61881 0.67450 1.27924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-1.78790735D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.08326 0.13043 0.13278 0.32324 0.33029 Iteration 1 RMS(Cart)= 0.00005036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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-3.13967 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.798295D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925145 6.666743 2 9 0 -2.032091 10.800166 2.837386 3 9 0 2.387626 9.510133 -0.021470 4 8 0 1.075915 8.398689 4.442604 5 7 0 1.120334 11.153807 5.092958 6 7 0 2.125789 10.890923 5.957522 7 7 0 2.739747 12.499676 4.489666 8 7 0 -0.505159 7.357801 6.483467 9 7 0 3.779322 4.284819 11.994635 10 6 0 3.068377 11.722538 5.555578 11 6 0 1.508223 12.107759 4.225966 12 6 0 -0.107254 10.392674 5.135211 13 6 0 -0.066056 9.168017 4.179964 14 6 0 -1.360497 8.308928 4.362928 15 6 0 -1.357680 7.090943 3.428090 16 6 0 -1.491115 7.853076 5.792518 17 6 0 -2.205368 7.240695 8.035369 18 6 0 -0.886390 7.012507 7.763403 19 6 0 2.993018 4.750037 11.280903 20 6 0 0.113070 6.438022 8.683198 21 6 0 -0.104034 6.415767 10.065684 22 6 0 0.834629 5.860887 10.920553 23 6 0 2.016611 5.324481 10.398239 24 6 0 2.249151 5.351236 9.019387 25 6 0 1.301620 5.904925 8.172554 26 6 0 0.048614 9.657477 2.738920 27 6 0 1.174546 9.344555 1.979860 28 6 0 1.292218 9.826366 0.686053 29 6 0 0.322367 10.622774 0.099416 30 6 0 -0.806478 10.941942 0.845707 31 6 0 -0.921985 10.458235 2.137364 32 1 0 4.026183 11.775183 6.052872 33 1 0 0.868674 12.478503 3.437747 34 1 0 0.945606 7.984818 5.312578 35 1 0 -2.220458 8.939506 4.125043 36 1 0 -2.753219 7.027902 8.941040 37 1 0 -1.004630 6.851801 10.484425 38 1 0 0.662285 5.848878 11.990678 39 1 0 3.167267 4.937627 8.618024 40 1 0 1.476128 5.923227 7.103262 41 1 0 1.956071 8.733250 2.410506 42 1 0 0.450895 10.982993 -0.913989 43 1 0 -1.596989 11.561122 0.438690 44 1 0 -0.943541 11.046101 4.882728 45 1 0 -0.223661 10.055657 6.165875 46 1 0 -0.469851 6.482153 3.610071 47 1 0 -2.246593 6.478271 3.596294 48 1 0 -1.352089 7.411013 2.383738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883079 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657316 4.243055 4.783707 0.000000 5 N 5.457441 3.892358 5.519517 2.831185 0.000000 6 N 5.954401 5.199178 6.141944 3.099748 1.351858 7 N 7.647151 5.328114 5.423255 4.425905 2.190393 8 N 2.553919 5.241689 7.437402 2.783589 4.357225 9 N 9.351041 12.652173 13.176779 9.014739 10.093878 10 C 7.234691 5.852701 6.038346 4.031945 2.081428 11 C 6.608499 4.021415 5.055861 3.740457 1.346163 12 C 4.090956 3.025070 5.796091 2.419829 1.445020 13 C 4.033551 2.886472 4.877464 1.401765 2.486854 14 C 2.846977 2.997429 5.891881 2.439367 3.844581 15 C 3.720802 3.816031 5.637310 2.943098 5.041746 16 C 1.735412 4.208420 7.182822 2.951204 4.266600 17 C 1.718988 6.302292 9.547701 5.001572 5.918659 18 C 2.540567 6.318595 8.806905 4.098762 5.320581 19 C 8.194538 11.539010 12.278788 7.984377 9.099774 20 C 3.987158 7.602864 9.506983 4.770107 6.011908 21 C 4.706508 8.671139 10.841316 6.078099 6.976826 22 C 6.080498 9.897079 11.638585 6.961500 7.877659 23 C 6.763044 10.175540 11.235109 6.767958 7.932867 24 C 6.292299 9.286388 9.952522 5.622312 7.096542 25 C 4.975336 7.971263 9.017703 4.492475 6.088312 26 C 5.258601 2.375872 3.621111 2.354237 2.988157 27 C 6.427491 3.624455 2.346125 2.639981 3.601070 28 C 7.596573 4.077689 1.341832 4.024515 4.605697 29 C 7.833830 3.615442 2.349017 4.937375 5.084703 30 C 6.909905 2.342864 3.606158 4.790533 4.668686 31 C 5.585906 1.356202 4.063618 3.680688 3.659292 32 H 8.025307 6.927676 6.686774 4.764216 3.122740 33 H 6.785083 3.404657 4.804646 4.206847 2.134917 34 H 4.161081 4.787425 5.732196 0.972175 3.181392 35 H 2.842370 2.270594 6.225241 3.355503 4.123212 36 H 2.456182 7.211421 10.626210 6.064425 6.843628 37 H 4.434247 8.667322 11.355526 6.574582 7.217386 38 H 6.781112 10.749776 12.675697 7.977847 8.713819 39 H 7.115219 9.737477 9.805942 5.812644 7.433500 40 H 4.912353 7.368163 8.028607 3.656116 5.614881 41 H 6.574000 4.512184 2.589265 2.239649 3.708518 42 H 8.868339 4.502383 2.591686 5.980164 6.046547 43 H 7.344747 2.553842 4.505049 5.759925 5.404809 44 H 4.135816 2.329989 6.124298 3.358675 2.077348 45 H 3.526236 3.860512 6.737927 2.721048 2.040443 46 H 4.215342 4.656487 5.524665 2.599157 5.152863 47 H 3.474413 4.393259 6.614861 3.929798 5.952885 48 H 4.613712 3.486338 4.916991 3.333113 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436379 6.398713 0.000000 9 N 9.100633 11.175382 7.627121 0.000000 10 C 1.319702 1.359452 5.716823 9.863396 0.000000 11 C 2.204623 1.319010 5.631351 11.256487 2.085747 12 C 2.431241 3.600222 3.344634 9.973118 3.468412 13 C 3.306403 4.366737 2.962400 9.985071 4.271131 14 C 4.622079 5.864335 2.476476 10.042617 5.717523 15 C 5.742162 6.868059 3.183289 10.375395 6.750396 16 C 4.726282 6.417827 1.301852 8.886858 5.984801 17 C 6.033285 8.042577 2.304956 7.760767 7.351779 18 C 5.232259 7.346784 1.379421 6.863853 6.534452 19 C 8.173185 10.307374 6.484833 1.159361 9.022239 20 C 5.595415 7.824883 2.463132 5.389184 6.814833 21 C 6.471176 8.728861 3.725668 4.831382 7.652912 22 C 7.183317 9.437124 4.870680 3.508398 8.254184 23 C 7.121599 9.322960 5.081255 2.595482 8.092757 24 C 6.330748 8.476984 4.247754 3.511520 7.298123 25 C 5.517771 7.689123 2.868504 4.834466 6.619261 26 C 4.024356 4.287820 4.429086 11.333662 4.617034 27 C 4.372403 4.324784 5.201065 11.518746 4.693309 28 C 5.442104 4.869229 6.552434 12.836606 5.519282 29 C 6.135278 5.351707 7.218099 13.914613 6.206428 30 C 5.893339 5.317958 6.687391 13.771182 6.148716 31 C 4.906093 4.807191 5.354909 12.545085 5.404224 32 H 2.098215 2.150215 6.342849 9.564050 1.080494 33 H 3.232648 2.146600 6.114361 12.199536 3.145692 34 H 3.202223 4.927480 1.966940 8.146769 4.305317 35 H 5.104495 6.116485 3.317560 10.935902 6.145199 36 H 6.901379 8.940230 3.346979 7.715118 8.209259 37 H 6.826924 9.047430 4.063640 5.635276 8.037848 38 H 7.997690 10.237878 5.828306 3.487437 9.038788 39 H 6.603383 8.626163 4.888792 3.493176 7.444687 40 H 5.139337 7.188692 2.523419 5.649303 6.209879 41 H 4.155199 4.372987 4.953638 10.722328 4.479346 42 H 7.073288 6.061241 8.293275 14.919000 7.018079 43 H 6.690722 6.008208 7.443073 14.676144 6.926344 44 H 3.255772 3.979194 4.044515 10.890345 4.123806 45 H 2.502199 4.191025 2.731031 9.126933 3.740116 46 H 5.628954 6.876466 3.004066 9.653221 6.615564 47 H 6.645647 7.868863 3.484528 10.566694 7.719458 48 H 6.080900 6.860943 4.186634 11.334630 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335049 1.553698 0.000000 14 C 4.762292 2.551281 1.564316 0.000000 15 C 5.832533 3.921639 2.558875 1.535388 0.000000 16 C 5.436215 2.965920 2.521942 1.506184 2.487804 17 C 7.210452 4.769483 4.812002 3.916855 4.687005 18 C 6.649001 4.352008 4.261479 3.669975 4.361560 19 C 10.301108 8.900594 8.905044 8.914997 9.277665 20 C 7.345698 5.317521 5.269162 4.933196 5.495959 21 C 8.312667 6.334458 6.497539 6.138744 6.788603 22 C 9.181211 7.409077 7.562003 7.335798 7.902927 23 C 9.185220 7.608998 7.601132 7.532381 7.942871 24 C 8.317239 6.786425 6.583921 6.592428 6.877384 25 C 7.354821 5.599131 5.334705 5.232528 5.566727 26 C 3.216465 2.511378 1.526214 2.538026 3.006611 27 C 3.576538 3.563398 2.531940 3.630149 3.686232 28 C 4.216917 4.698322 3.806015 4.781101 4.692895 29 C 4.543110 5.059323 4.349490 5.134535 5.135802 30 C 4.259474 4.380691 3.848676 4.428379 4.669338 31 C 3.604039 3.107277 2.563102 3.124891 3.632418 32 H 3.128629 4.454070 5.201108 6.624738 7.603786 33 H 1.080631 2.860857 3.519080 4.817729 5.829455 34 H 4.300686 2.633960 1.925158 2.514954 3.107318 35 H 4.893983 2.756404 2.167182 1.092588 2.155763 36 H 8.136138 5.727753 5.871011 4.953767 5.687189 37 H 8.550312 6.477434 6.781740 6.302586 7.069207 38 H 10.008994 8.260491 8.517888 8.265958 8.884869 39 H 8.570495 7.253276 6.931590 7.069099 7.214382 40 H 6.821165 5.133837 4.631702 4.609495 4.785489 41 H 3.857949 3.799345 2.721949 3.871902 3.835831 42 H 5.366766 6.103509 5.432287 6.186891 6.105133 43 H 4.927942 5.063783 4.697643 5.102190 5.382963 44 H 2.751290 1.090912 2.188848 2.817119 4.234472 45 H 3.312671 1.090596 2.180960 2.755735 4.191777 46 H 5.994960 4.213040 2.775192 2.167291 1.091779 47 H 6.796048 4.718855 3.511431 2.173523 1.092624 48 H 5.799535 4.243881 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226351 1.365920 0.000000 19 C 7.736839 6.615140 5.704505 0.000000 20 C 3.596085 2.537542 1.474780 4.229830 0.000000 21 C 4.716969 3.036163 2.503732 3.720638 1.399605 22 C 5.972827 4.412453 3.775677 2.454074 2.420638 23 C 6.317485 5.203858 4.268397 1.436123 2.793709 24 C 5.537281 4.937720 3.764164 2.455449 2.420117 25 C 4.154424 3.755271 2.486268 3.722422 1.399143 26 C 3.866663 6.242887 5.754609 10.281923 6.760435 27 C 4.885348 7.247015 6.567745 10.532134 7.383049 28 C 6.141400 8.539979 7.921680 11.870665 8.765021 29 C 6.585693 8.989285 8.557559 12.909185 9.551820 30 C 5.872032 8.206544 7.956216 12.714919 9.086096 31 C 4.524479 6.840036 6.597471 11.468002 7.751219 32 H 6.774311 7.957644 7.052827 8.817733 7.121542 33 H 5.701590 7.617249 7.188091 11.214148 8.035739 34 H 2.487028 4.230360 3.210630 7.090600 3.800892 35 H 2.119609 4.263429 4.327901 9.794810 5.699083 36 H 3.490990 1.079658 2.207287 6.609302 2.937696 37 H 4.822159 2.755156 2.728327 4.586172 2.159834 38 H 6.860841 5.079868 4.649976 2.672741 3.404137 39 H 6.179308 5.874420 4.633318 2.675159 3.403461 40 H 3.774507 4.019696 2.683991 4.596739 2.149218 41 H 4.908748 7.154326 6.300322 9.778813 6.929025 42 H 7.651471 10.057411 9.635882 13.929376 10.624354 43 H 6.513393 8.760465 8.651374 13.601935 9.856083 44 H 3.364961 5.100242 4.956958 9.801712 6.065838 45 H 2.568501 3.917420 3.500295 8.041153 4.420134 46 H 2.772270 4.813591 4.207725 8.592633 5.106698 47 H 2.698932 4.504262 4.415922 9.460102 5.607694 48 H 3.440135 5.718219 5.414470 10.252819 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386186 0.000000 26 C 8.013329 9.053786 9.017374 7.926559 6.721313 27 C 8.694430 9.601432 9.366920 8.164332 7.084961 28 C 10.077657 10.985418 10.729318 9.507206 8.451360 29 C 10.826228 11.833638 11.705047 10.538856 9.401733 30 C 10.295030 11.402319 11.435758 10.363489 9.137741 31 C 8.936937 10.068054 10.160356 9.137821 7.880391 32 H 7.866682 8.298147 8.033191 7.295557 6.810009 33 H 9.035069 9.989314 10.047201 9.157421 8.112815 34 H 5.114263 5.997732 5.838527 4.730267 3.554176 35 H 6.792622 8.061663 8.388930 7.537087 6.164094 36 H 2.942400 4.260640 5.270328 5.276462 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084021 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259328 9.051464 8.684886 7.429753 6.452048 42 H 11.904651 12.901148 12.745067 11.559514 10.443935 43 H 11.017377 12.176819 12.294162 11.268711 10.010353 44 H 7.000557 8.154979 8.480584 7.728953 6.503491 45 H 5.335880 6.428300 6.731698 6.032322 4.856111 46 H 6.466310 7.451899 7.321334 6.158948 4.928241 47 H 6.815238 7.969935 8.110031 7.133853 5.818995 48 H 7.846047 8.947729 8.940581 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442394 2.786109 2.382125 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593569 5.534366 6.330497 7.105627 7.152865 33 H 3.019776 3.469960 3.845132 3.858320 3.447583 34 H 3.197826 3.606703 4.991610 5.875737 5.636250 35 H 2.754179 4.036326 4.995204 5.050250 4.094281 36 H 7.295973 8.321793 9.609462 10.027793 9.200213 37 H 8.305058 9.126350 10.494362 11.127874 10.472507 38 H 10.023824 10.615962 12.000491 12.818258 12.341270 39 H 8.158850 8.213231 9.504301 10.629253 10.594873 40 H 5.918606 6.168119 7.513247 8.512976 8.339951 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146100 1.083175 2.163146 43 H 3.409243 3.869080 3.379066 2.163223 1.083493 44 H 2.740175 3.975952 4.909017 4.966065 4.040690 45 H 3.460737 4.470277 5.690247 6.117327 5.424884 46 H 3.333225 3.681708 4.778967 5.486078 5.257826 47 H 4.013778 4.746856 5.674718 6.000385 5.437280 48 H 2.671090 3.207116 3.963386 4.282212 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445923 0.000000 33 H 2.996488 4.159736 0.000000 34 H 4.437078 4.940127 4.869713 0.000000 35 H 2.818411 7.125876 4.747590 3.513634 0.000000 36 H 7.836492 8.765756 8.550637 5.269035 5.208828 37 H 9.093219 8.317899 9.210033 5.642265 6.802829 38 H 10.992902 9.038498 10.823454 7.017089 8.929188 39 H 9.444471 7.353224 9.433112 5.014691 8.076477 40 H 7.139845 6.469273 7.535028 2.781755 5.624275 41 H 3.366510 5.177408 4.032937 3.162785 4.519466 42 H 3.386875 7.870667 4.620465 6.928486 6.058367 43 H 2.134827 7.948895 3.989415 6.558165 4.566266 44 H 2.807681 5.157418 2.724677 3.622858 2.577275 45 H 4.108361 4.585926 3.808682 2.526594 3.065613 46 H 4.264096 7.361913 6.146345 2.675827 3.060784 47 H 4.441078 8.569701 6.762604 3.924977 2.517526 48 H 3.087272 7.838006 5.632245 3.766531 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338934 0.000000 38 H 4.728220 2.460337 0.000000 39 H 6.286950 4.955021 4.298850 0.000000 40 H 4.741847 4.295192 4.955270 2.475048 0.000000 41 H 8.230036 8.803055 10.088270 7.376111 5.490768 42 H 11.091919 12.211026 13.890078 11.609668 9.535651 43 H 9.704479 11.110598 13.083673 11.552936 9.254536 44 H 5.990889 6.998207 8.950573 8.256187 6.085179 45 H 4.823640 5.433643 7.239491 6.611025 4.565628 46 H 5.825018 6.905025 8.480409 6.379167 4.037526 47 H 5.396765 7.009162 8.906368 7.543290 5.144468 48 H 6.716260 8.127397 9.939380 8.087555 5.699669 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457456 5.962412 4.521252 0.000000 45 H 4.539030 7.172130 6.078907 1.773605 0.000000 46 H 3.520155 6.447670 6.092949 4.761686 4.400304 47 H 4.914612 6.921822 6.018956 4.921172 4.846926 48 H 3.562717 5.185055 4.589836 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5994116565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5569617042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000019 -0.000017 0.000023 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3150 1482. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000048 0.000000331 -0.000000103 2 9 0.000000481 0.000000777 0.000000422 3 9 -0.000000065 0.000000836 0.000000039 4 8 -0.000000007 -0.000000157 -0.000000083 5 7 0.000000541 0.000000140 0.000000729 6 7 0.000000094 -0.000000246 0.000000685 7 7 0.000000398 0.000000192 0.000001067 8 7 0.000000009 -0.000000167 -0.000000001 9 7 -0.000000072 -0.000001962 -0.000001071 10 6 0.000000588 -0.000000622 0.000000204 11 6 0.000000557 -0.000000079 0.000000232 12 6 -0.000000257 0.000000434 0.000000584 13 6 -0.000000088 0.000000093 -0.000000001 14 6 -0.000000072 0.000000382 0.000000080 15 6 -0.000000397 0.000000943 -0.000000320 16 6 -0.000000653 0.000000375 -0.000000173 17 6 0.000000055 -0.000000094 -0.000000279 18 6 -0.000000145 -0.000000587 0.000000134 19 6 -0.000000345 -0.000001525 -0.000001019 20 6 0.000000019 -0.000000589 -0.000000608 21 6 -0.000000208 -0.000000822 -0.000000099 22 6 -0.000000047 -0.000001290 -0.000000501 23 6 0.000000114 -0.000001314 -0.000000672 24 6 -0.000000020 -0.000001098 -0.000000602 25 6 -0.000000145 -0.000000762 -0.000000916 26 6 -0.000000373 0.000000498 -0.000000106 27 6 -0.000000119 0.000000637 0.000000311 28 6 0.000000239 0.000000817 0.000000266 29 6 -0.000000267 0.000001127 0.000000294 30 6 -0.000000171 0.000001146 0.000001187 31 6 -0.000000108 0.000001051 0.000000337 32 1 0.000000410 -0.000000621 0.000000436 33 1 0.000000422 0.000000412 0.000000780 34 1 -0.000000223 0.000000038 -0.000000220 35 1 0.000000156 0.000000747 0.000000131 36 1 0.000000063 -0.000000304 -0.000000230 37 1 0.000000121 -0.000000969 -0.000000321 38 1 -0.000000002 -0.000001445 -0.000000524 39 1 -0.000000269 -0.000001091 -0.000000993 40 1 -0.000000231 -0.000000551 -0.000000559 41 1 -0.000000087 0.000000467 -0.000000028 42 1 0.000000000 0.000001417 0.000000407 43 1 0.000000160 0.000001289 0.000000779 44 1 0.000000355 0.000000296 0.000000802 45 1 0.000000349 -0.000000227 0.000000291 46 1 -0.000000198 0.000000422 -0.000000362 47 1 -0.000000271 0.000000842 -0.000000269 48 1 -0.000000337 0.000000810 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001962 RMS 0.000000587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000628 RMS 0.000000135 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= -2.90D-10 DEPred=-2.80D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00207 0.00244 0.00374 0.00451 0.00734 Eigenvalues --- 0.00810 0.00972 0.01063 0.01558 0.01636 Eigenvalues --- 0.01710 0.01774 0.01881 0.01966 0.02064 Eigenvalues --- 0.02123 0.02150 0.02159 0.02163 0.02189 Eigenvalues --- 0.02206 0.02218 0.02240 0.02246 0.02281 Eigenvalues --- 0.02295 0.02394 0.02468 0.02506 0.02569 Eigenvalues --- 0.02581 0.03097 0.03458 0.04228 0.04380 Eigenvalues --- 0.04678 0.05096 0.05297 0.05462 0.05541 Eigenvalues --- 0.05621 0.05995 0.06090 0.07082 0.07923 Eigenvalues --- 0.08114 0.08396 0.09161 0.09284 0.12337 Eigenvalues --- 0.13259 0.14035 0.14795 0.15107 0.15481 Eigenvalues --- 0.15697 0.15763 0.15905 0.15952 0.15974 Eigenvalues --- 0.16001 0.16032 0.16119 0.16601 0.17058 Eigenvalues --- 0.17518 0.18856 0.19259 0.20014 0.21258 Eigenvalues --- 0.21321 0.22091 0.22527 0.22854 0.22917 Eigenvalues --- 0.23425 0.23770 0.24297 0.24589 0.24923 Eigenvalues --- 0.25031 0.25197 0.25826 0.27284 0.27722 Eigenvalues --- 0.28257 0.29083 0.29650 0.31056 0.31829 Eigenvalues --- 0.32953 0.33212 0.33815 0.34203 0.34473 Eigenvalues --- 0.34610 0.34680 0.34840 0.35343 0.35428 Eigenvalues --- 0.35487 0.35521 0.35548 0.35580 0.35756 Eigenvalues --- 0.35963 0.36205 0.36275 0.36764 0.37579 Eigenvalues --- 0.38673 0.39782 0.40359 0.41893 0.43095 Eigenvalues --- 0.43620 0.44581 0.45329 0.45652 0.45862 Eigenvalues --- 0.46702 0.46951 0.47462 0.47868 0.48118 Eigenvalues --- 0.48361 0.49076 0.50165 0.50911 0.51793 Eigenvalues --- 0.52590 0.53784 0.54071 0.55212 0.59419 Eigenvalues --- 0.63052 0.66014 1.28085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-1.12828317D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.07824 0.08663 0.20339 0.13018 0.50157 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.739796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925157 6.666750 2 9 0 -2.032092 10.800160 2.837377 3 9 0 2.387642 9.510137 -0.021458 4 8 0 1.075913 8.398689 4.442608 5 7 0 1.120328 11.153815 5.092953 6 7 0 2.125788 10.890933 5.957512 7 7 0 2.739732 12.499691 4.489656 8 7 0 -0.505161 7.357801 6.483469 9 7 0 3.779324 4.284804 11.994630 10 6 0 3.068370 11.722552 5.555564 11 6 0 1.508209 12.107769 4.225960 12 6 0 -0.107257 10.392676 5.135212 13 6 0 -0.066058 9.168018 4.179965 14 6 0 -1.360498 8.308930 4.362930 15 6 0 -1.357679 7.090944 3.428095 16 6 0 -1.491117 7.853080 5.792521 17 6 0 -2.205366 7.240703 8.035374 18 6 0 -0.886390 7.012508 7.763407 19 6 0 2.993018 4.750024 11.280900 20 6 0 0.113070 6.438019 8.683200 21 6 0 -0.104030 6.415768 10.065686 22 6 0 0.834633 5.860884 10.920554 23 6 0 2.016611 5.324471 10.398238 24 6 0 2.249146 5.351221 9.019385 25 6 0 1.301615 5.904913 8.172553 26 6 0 0.048615 9.657474 2.738920 27 6 0 1.174552 9.344557 1.979866 28 6 0 1.292229 9.826367 0.686059 29 6 0 0.322377 10.622770 0.099417 30 6 0 -0.806472 10.941935 0.845703 31 6 0 -0.921983 10.458230 2.137360 32 1 0 4.026179 11.775199 6.052854 33 1 0 0.868656 12.478513 3.437745 34 1 0 0.945599 7.984817 5.312580 35 1 0 -2.220458 8.939509 4.125044 36 1 0 -2.753217 7.027912 8.941046 37 1 0 -1.004622 6.851807 10.484429 38 1 0 0.662292 5.848879 11.990680 39 1 0 3.167258 4.937605 8.618019 40 1 0 1.476120 5.923210 7.103260 41 1 0 1.956078 8.733256 2.410517 42 1 0 0.450908 10.982989 -0.913988 43 1 0 -1.596983 11.561114 0.438682 44 1 0 -0.943548 11.046100 4.882735 45 1 0 -0.223655 10.055656 6.165876 46 1 0 -0.469848 6.482159 3.610073 47 1 0 -2.246589 6.478269 3.596302 48 1 0 -1.352094 7.411012 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726241 5.419515 0.000000 4 O 4.657312 4.243055 4.783705 0.000000 5 N 5.457436 3.892357 5.519507 2.831190 0.000000 6 N 5.954399 5.199177 6.141926 3.099750 1.351858 7 N 7.647146 5.328108 5.423242 4.425915 2.190393 8 N 2.553919 5.241693 7.437401 2.783587 4.357233 9 N 9.351044 12.652181 13.176769 9.014739 10.093895 10 C 7.234689 5.852697 6.038324 4.031950 2.081428 11 C 6.608492 4.021410 5.055854 3.740466 1.346163 12 C 4.090950 3.025074 5.796088 2.419829 1.445020 13 C 4.033549 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997428 5.891886 2.439366 3.844581 15 C 3.720807 3.816027 5.637317 2.943095 5.041745 16 C 1.735411 4.208421 7.182824 2.951202 4.266602 17 C 1.718988 6.302296 9.547701 5.001569 5.918660 18 C 2.540568 6.318600 8.806904 4.098760 5.320589 19 C 8.194541 11.539018 12.278780 7.984378 9.099791 20 C 3.987160 7.602870 9.506979 4.770106 6.011920 21 C 4.706510 8.671145 10.841311 6.078095 6.976834 22 C 6.080501 9.897086 11.638579 6.961498 7.877670 23 C 6.763046 10.175548 11.235102 6.767958 7.932883 24 C 6.292302 9.286396 9.952517 5.622315 7.096563 25 C 4.975338 7.971270 9.017700 4.492477 6.088332 26 C 5.258601 2.375871 3.621111 2.354238 2.988156 27 C 6.427492 3.624454 2.346125 2.639980 3.601064 28 C 7.596576 4.077689 1.341832 4.024514 4.605690 29 C 7.833833 3.615441 2.349018 4.937374 5.084696 30 C 6.909907 2.342864 3.606159 4.790532 4.668681 31 C 5.585907 1.356201 4.063618 3.680688 3.659290 32 H 8.025306 6.927672 6.686747 4.764219 3.122739 33 H 6.785074 3.404651 4.804650 4.206859 2.134918 34 H 4.161074 4.787424 5.732194 0.972175 3.181402 35 H 2.842372 2.270592 6.225245 3.355502 4.123209 36 H 2.456182 7.211425 10.626210 6.064421 6.843628 37 H 4.434249 8.667329 11.355520 6.574578 7.217389 38 H 6.781114 10.749783 12.675689 7.977844 8.713827 39 H 7.115222 9.737484 9.805937 5.812649 7.433524 40 H 4.912356 7.368171 8.028607 3.656123 5.614905 41 H 6.574000 4.512183 2.589265 2.239647 3.708510 42 H 8.868343 4.502383 2.591688 5.980164 6.046540 43 H 7.344750 2.553842 4.505050 5.759924 5.404804 44 H 4.135801 2.330000 6.124306 3.358678 2.077349 45 H 3.526232 3.860522 6.737920 2.721042 2.040443 46 H 4.215349 4.656479 5.524665 2.599150 5.152860 47 H 3.474418 4.393259 6.614871 3.929793 5.952884 48 H 4.613714 3.486331 4.917005 3.333115 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436389 6.398723 0.000000 9 N 9.100654 11.175408 7.627123 0.000000 10 C 1.319702 1.359452 5.716834 9.863423 0.000000 11 C 2.204624 1.319010 5.631359 11.256508 2.085747 12 C 2.431240 3.600223 3.344637 9.973126 3.468411 13 C 3.306403 4.366740 2.962402 9.985075 4.271131 14 C 4.622080 5.864335 2.476476 10.042619 5.717523 15 C 5.742161 6.868060 3.183287 10.375392 6.750395 16 C 4.726285 6.417830 1.301853 8.886861 5.984804 17 C 6.033290 8.042579 2.304955 7.760770 7.351784 18 C 5.232270 7.346794 1.379421 6.863855 6.534463 19 C 8.173207 10.307400 6.484836 1.159361 9.022266 20 C 5.595431 7.824898 2.463133 5.389185 6.814851 21 C 6.471188 8.728872 3.725669 4.831383 7.652926 22 C 7.183332 9.437140 4.870681 3.508400 8.254202 23 C 7.121619 9.322984 5.081258 2.595483 8.092782 24 C 6.330773 8.477013 4.247757 3.511520 7.298153 25 C 5.517795 7.689149 2.868506 4.834466 6.619289 26 C 4.024352 4.287819 4.429087 11.333664 4.617029 27 C 4.372390 4.324778 5.201065 11.518742 4.693296 28 C 5.442090 4.869218 6.552434 12.836601 5.519264 29 C 6.135266 5.351695 7.218100 13.914611 6.206412 30 C 5.893330 5.317947 6.687392 13.771183 6.148704 31 C 4.906089 4.807185 5.354911 12.545089 5.404217 32 H 2.098215 2.150214 6.342861 9.564082 1.080494 33 H 3.232649 2.146600 6.114368 12.199554 3.145692 34 H 3.202233 4.927495 1.966935 8.146771 4.305330 35 H 5.104493 6.116480 3.317561 10.935906 6.145195 36 H 6.901383 8.940231 3.346979 7.715122 8.209264 37 H 6.826930 9.047435 4.063640 5.635277 8.037856 38 H 7.997702 10.237891 5.828307 3.487439 9.038803 39 H 6.603413 8.626199 4.888794 3.493176 7.444724 40 H 5.139366 7.188724 2.523423 5.649303 6.209911 41 H 4.155183 4.372981 4.953636 10.722321 4.479331 42 H 7.073275 6.061227 8.293276 14.918996 7.018061 43 H 6.690714 6.008196 7.443075 14.676147 6.926332 44 H 3.255771 3.979195 4.044513 10.890349 4.123806 45 H 2.502196 4.191024 2.731032 9.126936 3.740114 46 H 5.628951 6.876465 3.004064 9.653218 6.615561 47 H 6.645645 7.868864 3.484520 10.566684 7.719457 48 H 6.080901 6.860946 4.186633 11.334629 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832533 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965918 2.521942 1.506184 2.487804 17 C 7.210452 4.769480 4.812002 3.916855 4.687006 18 C 6.649009 4.352010 4.261481 3.669976 4.361559 19 C 10.301128 8.900602 8.905048 8.915000 9.277663 20 C 7.345711 5.317526 5.269165 4.933198 5.495957 21 C 8.312676 6.334460 6.497540 6.138746 6.788602 22 C 9.181224 7.409081 7.562005 7.335800 7.902926 23 C 9.185239 7.609006 7.601137 7.532384 7.942869 24 C 8.317262 6.786436 6.583927 6.592431 6.877380 25 C 7.354842 5.599142 5.334711 5.232530 5.566723 26 C 3.216465 2.511380 1.526214 2.538027 3.006610 27 C 3.576535 3.563396 2.531939 3.630151 3.686236 28 C 4.216911 4.698321 3.806014 4.781104 4.692900 29 C 4.543103 5.059324 4.349490 5.134537 5.135804 30 C 4.259467 4.380693 3.848675 4.428380 4.669337 31 C 3.604035 3.107281 2.563102 3.124892 3.632415 32 H 3.128629 4.454069 5.201107 6.624738 7.603785 33 H 1.080631 2.860859 3.519085 4.817729 5.829456 34 H 4.300699 2.633962 1.925157 2.514949 3.107311 35 H 4.893978 2.756402 2.167180 1.092588 2.155763 36 H 8.136138 5.727750 5.871010 4.953767 5.687190 37 H 8.550315 6.477434 6.781740 6.302587 7.069207 38 H 10.009004 8.260493 8.517889 8.265960 8.884868 39 H 8.570523 7.253289 6.931597 7.069101 7.214377 40 H 6.821192 5.133851 4.631711 4.609498 4.785485 41 H 3.857947 3.799341 2.721948 3.871905 3.835837 42 H 5.366758 6.103510 5.432286 6.186893 6.105136 43 H 4.927934 5.063785 4.697642 5.102191 5.382961 44 H 2.751292 1.090912 2.188850 2.817116 4.234470 45 H 3.312672 1.090596 2.180958 2.755735 4.191775 46 H 5.994958 4.213035 2.775187 2.167290 1.091779 47 H 6.796047 4.718853 3.511428 2.173522 1.092624 48 H 5.799537 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454075 2.420639 23 C 6.317487 5.203861 4.268398 1.436124 2.793710 24 C 5.537284 4.937722 3.764165 2.455450 2.420117 25 C 4.154427 3.755272 2.486269 3.722423 1.399143 26 C 3.866664 6.242887 5.754611 10.281926 6.760437 27 C 4.885349 7.247015 6.567745 10.532131 7.383047 28 C 6.141403 8.539980 7.921681 11.870661 8.765020 29 C 6.585695 8.989287 8.557561 12.909184 9.551821 30 C 5.872033 8.206546 7.956218 12.714921 9.086098 31 C 4.524481 6.840038 6.597475 11.468007 7.751223 32 H 6.774315 7.957651 7.052840 8.817765 7.121561 33 H 5.701589 7.617248 7.188097 11.214166 8.035750 34 H 2.487023 4.230354 3.210626 7.090603 3.800890 35 H 2.119610 4.263432 4.327904 9.794814 5.699087 36 H 3.490989 1.079658 2.207287 6.609305 2.937697 37 H 4.822160 2.755159 2.728327 4.586173 2.159835 38 H 6.860843 5.079871 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019697 2.683993 4.596740 2.149219 41 H 4.908749 7.154324 6.300319 9.778807 6.929021 42 H 7.651474 10.057414 9.635884 13.929374 10.624354 43 H 6.513395 8.760469 8.651378 13.601939 9.856087 44 H 3.364954 5.100232 4.956955 9.801716 6.065838 45 H 2.568500 3.917419 3.500296 8.041156 4.420137 46 H 2.772273 4.813595 4.207726 8.592631 5.106697 47 H 2.698930 4.504260 4.415916 9.460092 5.607686 48 H 3.440136 5.718219 5.414470 10.252819 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013330 9.053787 9.017377 7.926563 6.721317 27 C 8.694427 9.601428 9.366917 8.164332 7.084961 28 C 10.077654 10.985415 10.729315 9.507204 8.451360 29 C 10.826228 11.833638 11.705047 10.538857 9.401735 30 C 10.295033 11.402322 11.435761 10.363492 9.137744 31 C 8.936940 10.068058 10.160361 9.137826 7.880396 32 H 7.866699 8.298168 8.033220 7.295591 6.810040 33 H 9.035076 9.989324 10.047217 9.157442 8.112834 34 H 5.114259 5.997731 5.838529 4.730271 3.554180 35 H 6.792626 8.061667 8.388934 7.537091 6.164098 36 H 2.942403 4.260643 5.270331 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259322 9.051458 8.684881 7.429750 6.452047 42 H 11.904651 12.901147 12.745066 11.559514 10.443936 43 H 11.017382 12.176823 12.294167 11.268715 10.010357 44 H 7.000553 8.154977 8.480587 7.728959 6.503496 45 H 5.335880 6.428301 6.731701 6.032327 4.856117 46 H 6.466310 7.451898 7.321331 6.158944 4.928236 47 H 6.815232 7.969929 8.110022 7.133841 5.818983 48 H 7.846047 8.947729 8.940581 7.825819 6.543764 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593562 5.534350 6.330476 7.105608 7.152850 33 H 3.019782 3.469965 3.845135 3.858320 3.447579 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036328 4.995207 5.050252 4.094282 36 H 7.295973 8.321793 9.609463 10.027795 9.200216 37 H 8.305058 9.126346 10.494359 11.127873 10.472510 38 H 10.023825 10.615958 12.000486 12.818257 12.341272 39 H 8.158854 8.213232 9.504299 10.629253 10.594876 40 H 5.918612 6.168122 7.513249 8.512979 8.339955 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975958 4.909026 4.966075 4.040701 45 H 3.460738 4.470271 5.690243 6.117327 5.424887 46 H 3.333218 3.681705 4.778964 5.486072 5.257820 47 H 4.013778 4.746861 5.674726 6.000391 5.437284 48 H 2.671091 3.207125 3.963396 4.282217 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445915 0.000000 33 H 2.996487 4.159735 0.000000 34 H 4.437078 4.940140 4.869726 0.000000 35 H 2.818411 7.125873 4.747584 3.513630 0.000000 36 H 7.836494 8.765763 8.550633 5.269029 5.208830 37 H 9.093222 8.317909 9.210035 5.642260 6.802833 38 H 10.992905 9.038517 10.823462 7.017087 8.929192 39 H 9.444476 7.353265 9.433138 5.014698 8.076481 40 H 7.139851 6.469308 7.535052 2.781764 5.624279 41 H 3.366510 5.177389 4.032943 3.162783 4.519468 42 H 3.386875 7.870645 4.620464 6.928485 6.058370 43 H 2.134827 7.948882 3.989408 6.558163 4.566267 44 H 2.807693 5.157418 2.724681 3.622858 2.577270 45 H 4.108366 4.585924 3.808684 2.526588 3.065616 46 H 4.264089 7.361910 6.146344 2.675817 3.060784 47 H 4.441080 8.569700 6.762605 3.924966 2.517529 48 H 3.087270 7.838007 5.632248 3.766529 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338938 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741847 4.295193 4.955271 2.475047 0.000000 41 H 8.230034 8.803048 10.088262 7.376110 5.490770 42 H 11.091922 12.211026 13.890076 11.609668 9.535654 43 H 9.704483 11.110603 13.083677 11.552940 9.254541 44 H 5.990878 6.998200 8.950570 8.256197 6.085189 45 H 4.823638 5.433642 7.239491 6.611032 4.565637 46 H 5.825023 6.905027 8.480410 6.379161 4.037520 47 H 5.396764 7.009159 8.906363 7.543277 5.144454 48 H 6.716260 8.127398 9.939380 8.087552 5.699667 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962423 4.521264 0.000000 45 H 4.539020 7.172130 6.078913 1.773605 0.000000 46 H 3.520155 6.447666 6.092942 4.761682 4.400298 47 H 4.914618 6.921829 6.018959 4.921169 4.846924 48 H 3.562731 5.185060 4.589833 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990308187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565808635 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000001 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1638 132. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000115 0.000000117 0.000000044 2 9 0.000000151 0.000000873 0.000000644 3 9 -0.000000206 0.000000860 0.000000062 4 8 -0.000000024 0.000000137 -0.000000079 5 7 0.000000145 0.000000013 0.000000461 6 7 0.000000411 -0.000000220 0.000000378 7 7 0.000000529 -0.000000224 0.000000715 8 7 -0.000000064 -0.000000093 -0.000000158 9 7 -0.000000196 -0.000001891 -0.000001075 10 6 0.000000533 -0.000000327 0.000000628 11 6 0.000000413 0.000000051 0.000000673 12 6 0.000000262 0.000000104 0.000000414 13 6 -0.000000010 0.000000340 0.000000192 14 6 -0.000000117 0.000000479 0.000000029 15 6 -0.000000337 0.000000620 -0.000000209 16 6 -0.000000052 0.000000158 0.000000021 17 6 0.000000043 -0.000000156 -0.000000139 18 6 -0.000000093 -0.000000373 -0.000000302 19 6 -0.000000184 -0.000001581 -0.000001058 20 6 -0.000000128 -0.000000643 -0.000000432 21 6 -0.000000039 -0.000000970 -0.000000453 22 6 -0.000000021 -0.000001250 -0.000000581 23 6 -0.000000146 -0.000001247 -0.000000730 24 6 -0.000000192 -0.000000990 -0.000000804 25 6 -0.000000142 -0.000000691 -0.000000618 26 6 0.000000032 0.000000666 0.000000295 27 6 -0.000000089 0.000000598 0.000000076 28 6 -0.000000121 0.000000914 0.000000255 29 6 -0.000000043 0.000001175 0.000000469 30 6 0.000000089 0.000001154 0.000000518 31 6 0.000000033 0.000000892 0.000000520 32 1 0.000000482 -0.000000610 0.000000496 33 1 0.000000404 0.000000355 0.000000814 34 1 -0.000000082 -0.000000032 -0.000000121 35 1 -0.000000022 0.000000620 0.000000246 36 1 0.000000014 -0.000000324 -0.000000146 37 1 0.000000046 -0.000000934 -0.000000289 38 1 0.000000010 -0.000001475 -0.000000609 39 1 -0.000000286 -0.000001022 -0.000000921 40 1 -0.000000244 -0.000000483 -0.000000591 41 1 -0.000000152 0.000000397 -0.000000050 42 1 -0.000000047 0.000001344 0.000000531 43 1 0.000000116 0.000001349 0.000000771 44 1 0.000000312 0.000000279 0.000000588 45 1 0.000000203 -0.000000090 0.000000376 46 1 -0.000000382 0.000000482 -0.000000403 47 1 -0.000000374 0.000000752 -0.000000304 48 1 -0.000000322 0.000000892 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001891 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000265 RMS 0.000000063 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= 1.40D-10 DEPred=-1.74D-11 R=-8.02D+00 Trust test=-8.02D+00 RLast= 4.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00125 0.00217 0.00254 0.00387 Eigenvalues --- 0.00694 0.00731 0.00996 0.01069 0.01342 Eigenvalues --- 0.01570 0.01721 0.01812 0.01877 0.01963 Eigenvalues --- 0.02067 0.02120 0.02123 0.02155 0.02165 Eigenvalues --- 0.02182 0.02202 0.02216 0.02225 0.02245 Eigenvalues --- 0.02269 0.02283 0.02365 0.02463 0.02498 Eigenvalues --- 0.02620 0.02897 0.03408 0.03614 0.04225 Eigenvalues --- 0.04410 0.04797 0.05185 0.05274 0.05467 Eigenvalues --- 0.05616 0.05713 0.06047 0.06328 0.06599 Eigenvalues --- 0.07578 0.08458 0.08935 0.09159 0.11378 Eigenvalues --- 0.12083 0.14076 0.14444 0.14805 0.15225 Eigenvalues --- 0.15405 0.15593 0.15748 0.15867 0.15983 Eigenvalues --- 0.15996 0.16004 0.16078 0.16113 0.17148 Eigenvalues --- 0.17361 0.18347 0.19002 0.19825 0.21064 Eigenvalues --- 0.21141 0.21422 0.22277 0.22714 0.22844 Eigenvalues --- 0.23185 0.23657 0.24180 0.24516 0.24630 Eigenvalues --- 0.24859 0.25083 0.25191 0.25358 0.27136 Eigenvalues --- 0.27866 0.28316 0.29850 0.30221 0.30703 Eigenvalues --- 0.31581 0.32428 0.34029 0.34277 0.34339 Eigenvalues --- 0.34452 0.34628 0.34767 0.35202 0.35345 Eigenvalues --- 0.35431 0.35486 0.35519 0.35583 0.35695 Eigenvalues --- 0.35722 0.36031 0.36151 0.36734 0.37183 Eigenvalues --- 0.38110 0.38469 0.39695 0.41786 0.42761 Eigenvalues --- 0.43013 0.43229 0.43672 0.44888 0.45087 Eigenvalues --- 0.45658 0.46129 0.46464 0.47196 0.47714 Eigenvalues --- 0.47913 0.48232 0.48967 0.51087 0.52425 Eigenvalues --- 0.52573 0.53494 0.54397 0.55852 0.59792 Eigenvalues --- 0.63108 0.65644 1.27736 Eigenvalue 1 is 1.45D-11 Eigenvector: D36 D37 D38 D48 D33 1 -0.20363 -0.19767 -0.19339 0.18068 -0.18009 D30 D34 D52 D31 D35 1 -0.17694 -0.17413 0.17227 -0.17098 -0.16985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-3.36609372D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.34044 0.08696 0.07455 0.58423 -0.08618 Iteration 1 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 0.00001 0.00001 3.14011 A85 3.14382 0.00000 0.00000 0.00000 0.00000 3.14382 D1 -0.00064 0.00000 0.00000 -0.00001 0.00000 -0.00064 D2 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21050 0.00000 0.00000 0.00000 0.00000 1.21050 D6 -0.90691 0.00000 0.00000 0.00001 0.00000 -0.90691 D7 -3.00544 0.00000 0.00000 0.00001 0.00000 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07602 0.00000 0.00000 0.00000 0.00000 -3.07602 D13 0.06941 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00002 -0.00002 -1.11679 D33 3.05485 0.00000 0.00000 -0.00002 -0.00002 3.05483 D34 -1.10340 0.00000 0.00000 -0.00002 -0.00002 -1.10342 D35 1.01249 0.00000 0.00000 -0.00002 -0.00002 1.01247 D36 -1.13295 0.00000 0.00000 -0.00002 -0.00002 -1.13297 D37 0.99198 0.00000 0.00000 -0.00002 -0.00002 0.99196 D38 3.10787 0.00000 0.00000 -0.00002 -0.00002 3.10785 D39 -1.02884 0.00000 0.00000 0.00000 0.00000 -1.02884 D40 1.10300 0.00000 0.00000 0.00000 0.00001 1.10300 D41 -3.11762 0.00000 0.00000 0.00000 0.00000 -3.11761 D42 3.13694 0.00000 0.00000 0.00000 0.00000 3.13695 D43 -1.01441 0.00000 0.00000 0.00001 0.00001 -1.01440 D44 1.04816 0.00000 0.00000 0.00000 0.00000 1.04817 D45 1.03324 0.00000 0.00000 0.00000 0.00000 1.03324 D46 -3.11811 0.00000 0.00000 0.00000 0.00000 -3.11810 D47 -1.05554 0.00000 0.00000 0.00000 0.00000 -1.05553 D48 -0.03568 0.00000 0.00000 0.00001 0.00001 -0.03567 D49 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14105 D50 2.03797 0.00000 0.00000 0.00001 0.00001 2.03798 D51 -1.06741 0.00000 0.00000 0.00000 0.00001 -1.06740 D52 -2.13562 0.00000 0.00000 0.00001 0.00001 -2.13561 D53 1.04219 0.00000 0.00000 0.00000 0.00000 1.04219 D54 1.00219 0.00000 0.00000 -0.00001 -0.00001 1.00219 D55 3.10025 0.00000 0.00000 -0.00001 -0.00001 3.10024 D56 -1.08982 0.00000 0.00000 -0.00001 -0.00001 -1.08982 D57 -1.13642 0.00000 0.00000 -0.00001 0.00000 -1.13642 D58 0.96163 0.00000 0.00000 -0.00001 0.00000 0.96163 D59 3.05475 0.00000 0.00000 -0.00001 0.00000 3.05475 D60 3.07976 0.00000 0.00000 -0.00001 -0.00001 3.07975 D61 -1.10537 0.00000 0.00000 -0.00001 -0.00001 -1.10538 D62 0.98775 0.00000 0.00000 -0.00001 -0.00001 0.98774 D63 2.36330 0.00000 0.00000 -0.00001 -0.00001 2.36329 D64 -0.79130 0.00000 0.00000 0.00000 0.00000 -0.79130 D65 -1.77245 0.00000 0.00000 -0.00001 -0.00001 -1.77246 D66 1.35613 0.00000 0.00000 -0.00001 0.00000 1.35613 D67 0.30344 0.00000 0.00000 -0.00001 -0.00001 0.30343 D68 -2.85116 0.00000 0.00000 0.00000 0.00000 -2.85116 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82941 0.00000 0.00001 0.00001 0.00002 2.82943 D74 -0.31147 0.00000 0.00000 0.00001 0.00002 -0.31145 D75 -0.32532 0.00000 0.00001 0.00001 0.00002 -0.32531 D76 2.81698 0.00000 0.00001 0.00001 0.00001 2.81700 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00001 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 -0.00001 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 -0.00001 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 -0.00001 -0.00001 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00001 0.00001 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00001 0.00001 3.13232 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.816975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988505 7.925174 6.666749 2 9 0 -2.032097 10.800162 2.837369 3 9 0 2.387621 9.510114 -0.021478 4 8 0 1.075910 8.398695 4.442599 5 7 0 1.120325 11.153804 5.092972 6 7 0 2.125750 10.890926 5.957572 7 7 0 2.739765 12.499651 4.489708 8 7 0 -0.505161 7.357811 6.483466 9 7 0 3.779338 4.284796 11.994604 10 6 0 3.068355 11.722527 5.555642 11 6 0 1.508245 12.107740 4.225977 12 6 0 -0.107269 10.392677 5.135205 13 6 0 -0.066063 9.168020 4.179957 14 6 0 -1.360500 8.308928 4.362923 15 6 0 -1.357674 7.090940 3.428091 16 6 0 -1.491118 7.853086 5.792516 17 6 0 -2.205363 7.240725 8.035375 18 6 0 -0.886388 7.012525 7.763407 19 6 0 2.993029 4.750028 11.280885 20 6 0 0.113076 6.438036 8.683198 21 6 0 -0.104026 6.415773 10.065684 22 6 0 0.834639 5.860887 10.920549 23 6 0 2.016621 5.324484 10.398229 24 6 0 2.249158 5.351247 9.019376 25 6 0 1.301624 5.904940 8.172548 26 6 0 0.048608 9.657476 2.738911 27 6 0 1.174542 9.344552 1.979854 28 6 0 1.292215 9.826356 0.686045 29 6 0 0.322365 10.622763 0.099404 30 6 0 -0.806480 10.941936 0.845694 31 6 0 -0.921990 10.458232 2.137351 32 1 0 4.026148 11.775172 6.052963 33 1 0 0.868722 12.478477 3.437733 34 1 0 0.945596 7.984819 5.312570 35 1 0 -2.220462 8.939503 4.125033 36 1 0 -2.753211 7.027941 8.941050 37 1 0 -1.004623 6.851802 10.484430 38 1 0 0.662295 5.848870 11.990674 39 1 0 3.167272 4.937638 8.618007 40 1 0 1.476130 5.923247 7.103255 41 1 0 1.956066 8.733247 2.410502 42 1 0 0.450892 10.982978 -0.914003 43 1 0 -1.596991 11.561114 0.438673 44 1 0 -0.943550 11.046108 4.882715 45 1 0 -0.223688 10.055657 6.165867 46 1 0 -0.469836 6.482162 3.610069 47 1 0 -2.246578 6.478257 3.596303 48 1 0 -1.352094 7.411004 2.383736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883076 0.000000 3 F 8.726234 5.419515 0.000000 4 O 4.657310 4.243055 4.783704 0.000000 5 N 5.457409 3.892374 5.519544 2.831181 0.000000 6 N 5.954345 5.199193 6.142008 3.099762 1.351857 7 N 7.647119 5.328148 5.423296 4.425887 2.190392 8 N 2.553917 5.241693 7.437399 2.783588 4.357206 9 N 9.351048 12.652183 13.176762 9.014736 10.093867 10 C 7.234640 5.852725 6.038413 4.031943 2.081425 11 C 6.608478 4.021445 5.055872 3.740435 1.346163 12 C 4.090932 3.025072 5.796100 2.419831 1.445020 13 C 4.033543 2.886472 4.877464 1.401765 2.486856 14 C 2.846978 2.997433 5.891879 2.439365 3.844578 15 C 3.720815 3.816035 5.637302 2.943090 5.041743 16 C 1.735411 4.208421 7.182819 2.951202 4.266583 17 C 1.718988 6.302292 9.547697 5.001568 5.918625 18 C 2.540568 6.318599 8.806902 4.098761 5.320555 19 C 8.194545 11.539020 12.278777 7.984377 9.099760 20 C 3.987161 7.602870 9.506977 4.770106 6.011883 21 C 4.706513 8.671151 10.841314 6.078101 6.976807 22 C 6.080503 9.897091 11.638581 6.961502 7.877642 23 C 6.763048 10.175548 11.235098 6.767956 7.932847 24 C 6.292302 9.286390 9.952507 5.622307 7.096519 25 C 4.975338 7.971263 9.017690 4.492469 6.088286 26 C 5.258597 2.375870 3.621112 2.354237 2.988173 27 C 6.427487 3.624454 2.346125 2.639979 3.601089 28 C 7.596571 4.077688 1.341833 4.024513 4.605722 29 C 7.833829 3.615441 2.349019 4.937373 5.084729 30 C 6.909904 2.342863 3.606159 4.790532 4.668708 31 C 5.585904 1.356200 4.063619 3.680688 3.659312 32 H 8.025246 6.927700 6.686860 4.764218 3.122737 33 H 6.785081 3.404694 4.804621 4.206817 2.134919 34 H 4.161071 4.787425 5.732193 0.972175 3.181386 35 H 2.842372 2.270597 6.225237 3.355501 4.123214 36 H 2.456182 7.211420 10.626206 6.064420 6.843590 37 H 4.434253 8.667341 11.355529 6.574588 7.217371 38 H 6.781118 10.749793 12.675696 7.977852 8.713806 39 H 7.115221 9.737475 9.805922 5.812637 7.433477 40 H 4.912354 7.368158 8.028590 3.656106 5.614852 41 H 6.573995 4.512183 2.589265 2.239647 3.708532 42 H 8.868339 4.502382 2.591689 5.980164 6.046576 43 H 7.344747 2.553842 4.505050 5.759924 5.404832 44 H 4.135802 2.329993 6.124303 3.358678 2.077351 45 H 3.526196 3.860509 6.737937 2.721053 2.040441 46 H 4.215361 4.656484 5.524644 2.599141 5.152849 47 H 3.474430 4.393272 6.614855 3.929787 5.952881 48 H 4.613720 3.486341 4.916990 3.333115 5.240360 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436346 6.398682 0.000000 9 N 9.100608 11.175331 7.627122 0.000000 10 C 1.319702 1.359452 5.716784 9.863345 0.000000 11 C 2.204625 1.319011 5.631331 11.256459 2.085747 12 C 2.431237 3.600223 3.344629 9.973128 3.468408 13 C 3.306413 4.366736 2.962401 9.985074 4.271135 14 C 4.622073 5.864333 2.476476 10.042616 5.717517 15 C 5.742161 6.868056 3.183287 10.375379 6.750393 16 C 4.726251 6.417807 1.301852 8.886861 5.984770 17 C 6.033222 8.042534 2.304955 7.760776 7.351716 18 C 5.232208 7.346743 1.379422 6.863857 6.534396 19 C 8.173155 10.307322 6.484836 1.159360 9.022185 20 C 5.595366 7.824834 2.463133 5.389187 6.814773 21 C 6.471126 8.728816 3.725672 4.831388 7.652850 22 C 7.183272 9.437076 4.870683 3.508406 8.254123 23 C 7.121560 9.322906 5.081256 2.595484 8.092697 24 C 6.330712 8.476926 4.247753 3.511517 7.298064 25 C 5.517731 7.689068 2.868502 4.834465 6.619203 26 C 4.024388 4.287840 4.429087 11.333662 4.617064 27 C 4.372450 4.324805 5.201064 11.518738 4.693352 28 C 5.442159 4.869267 6.552432 12.836596 5.519340 29 C 6.135328 5.351757 7.218100 13.914607 6.206486 30 C 5.893375 5.318004 6.687392 13.771181 6.148762 31 C 4.906121 4.807225 5.354911 12.545088 5.404258 32 H 2.098214 2.150214 6.342805 9.563982 1.080494 33 H 3.232650 2.146601 6.114350 12.199514 3.145693 34 H 3.202225 4.927459 1.966935 8.146769 4.305304 35 H 5.104489 6.116493 3.317561 10.935906 6.145197 36 H 6.901308 8.940181 3.346978 7.715131 8.209187 37 H 6.826873 9.047393 4.063646 5.635284 8.037790 38 H 7.997647 10.237835 5.828310 3.487448 9.038728 39 H 6.603357 8.626103 4.888790 3.493170 7.444634 40 H 5.139303 7.188637 2.523416 5.649300 6.209826 41 H 4.155247 4.372994 4.953635 10.722316 4.479384 42 H 7.073343 6.061298 8.293276 14.918993 7.018145 43 H 6.690755 6.008260 7.443076 14.676146 6.926391 44 H 3.255764 3.979202 4.044519 10.890362 4.123804 45 H 2.502183 4.191022 2.731021 9.126951 3.740104 46 H 5.628947 6.876444 3.004067 9.653203 6.615548 47 H 6.645637 7.868861 3.484517 10.566665 7.719449 48 H 6.080918 6.860959 4.186635 11.334618 6.941944 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335043 1.553699 0.000000 14 C 4.762292 2.551278 1.564315 0.000000 15 C 5.832529 3.921635 2.558871 1.535387 0.000000 16 C 5.436202 2.965909 2.521940 1.506184 2.487806 17 C 7.210425 4.769464 4.811998 3.916856 4.687012 18 C 6.648976 4.351999 4.261479 3.669978 4.361562 19 C 10.301079 8.900603 8.905049 8.914998 9.277654 20 C 7.345669 5.317518 5.269164 4.933198 5.495956 21 C 8.312646 6.334461 6.497545 6.138750 6.788603 22 C 9.181188 7.409084 7.562009 7.335803 7.902923 23 C 9.185189 7.609002 7.601135 7.532381 7.942861 24 C 8.317200 6.786424 6.583919 6.592425 6.877371 25 C 7.354783 5.599126 5.334702 5.232524 5.566716 26 C 3.216473 2.511383 1.526214 2.538027 3.006611 27 C 3.576540 3.563404 2.531939 3.630148 3.686227 28 C 4.216930 4.698329 3.806014 4.781100 4.692891 29 C 4.543135 5.059330 4.349490 5.134536 5.135802 30 C 4.259503 4.380695 3.848675 4.428382 4.669342 31 C 3.604063 3.107281 2.563102 3.124895 3.632422 32 H 3.128628 4.454066 5.201114 6.624731 7.603783 33 H 1.080631 2.860862 3.519069 4.817733 5.829451 34 H 4.300666 2.633964 1.925158 2.514947 3.107304 35 H 4.893993 2.756401 2.167180 1.092588 2.155763 36 H 8.136109 5.727732 5.871006 4.953768 5.687197 37 H 8.550299 6.477441 6.781751 6.302596 7.069211 38 H 10.008976 8.260501 8.517897 8.265965 8.884866 39 H 8.570453 7.253274 6.931586 7.069092 7.214366 40 H 6.821123 5.133827 4.631694 4.609487 4.785476 41 H 3.857939 3.799351 2.721949 3.871900 3.835822 42 H 5.366795 6.103517 5.432287 6.186892 6.105133 43 H 4.927978 5.063786 4.697642 5.102194 5.382969 44 H 2.751302 1.090912 2.188850 2.817124 4.234476 45 H 3.312673 1.090596 2.180959 2.755723 4.191764 46 H 5.994937 4.213030 2.775183 2.167290 1.091779 47 H 6.796047 4.718850 3.511427 2.173522 1.092623 48 H 5.799545 4.243883 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226354 1.365920 0.000000 19 C 7.736843 6.615148 5.704509 0.000000 20 C 3.596087 2.537546 1.474782 4.229833 0.000000 21 C 4.716975 3.036168 2.503734 3.720642 1.399606 22 C 5.972832 4.412458 3.775678 2.454078 2.420639 23 C 6.317487 5.203864 4.268399 1.436126 2.793709 24 C 5.537281 4.937726 3.764166 2.455450 2.420118 25 C 4.154423 3.755276 2.486270 3.722423 1.399143 26 C 3.866663 6.242884 5.754611 10.281925 6.760436 27 C 4.885346 7.247012 6.567744 10.532129 7.383046 28 C 6.141399 8.539976 7.921680 11.870658 8.765018 29 C 6.585693 8.989284 8.557561 12.909183 9.551820 30 C 5.872033 8.206543 7.956218 12.714921 9.086097 31 C 4.524480 6.840036 6.597474 11.468007 7.751222 32 H 6.774276 7.957568 7.052760 8.817661 7.121467 33 H 5.701587 7.617241 7.188080 11.214127 8.035722 34 H 2.487022 4.230353 3.210627 7.090602 3.800890 35 H 2.119610 4.263432 4.327905 9.794816 5.699088 36 H 3.490990 1.079658 2.207286 6.609312 2.937699 37 H 4.822168 2.755160 2.728328 4.586177 2.159835 38 H 6.860848 5.079873 4.649979 2.672746 3.404138 39 H 6.179307 5.874425 4.633320 2.675159 3.403463 40 H 3.774503 4.019700 2.683993 4.596740 2.149220 41 H 4.908745 7.154321 6.300319 9.778805 6.929020 42 H 7.651472 10.057411 9.635884 13.929373 10.624354 43 H 6.513395 8.760466 8.651378 13.601940 9.856087 44 H 3.364961 5.100234 4.956959 9.801728 6.065844 45 H 2.568480 3.917390 3.500280 8.041169 4.420130 46 H 2.772277 4.813606 4.207733 8.592622 5.106699 47 H 2.698931 4.504267 4.415916 9.460078 5.607681 48 H 3.440137 5.718224 5.414474 10.252812 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786656 2.423851 1.398580 0.000000 25 C 2.412627 2.787746 2.408694 1.386187 0.000000 26 C 8.013335 9.053791 9.017374 7.926555 6.721308 27 C 8.694431 9.601431 9.366914 8.164322 7.084951 28 C 10.077658 10.985417 10.729312 9.507195 8.451350 29 C 10.826233 11.833641 11.705044 10.538848 9.401726 30 C 10.295038 11.402326 11.435759 10.363484 9.137736 31 C 8.936946 10.068063 10.160359 9.137819 7.880388 32 H 7.866602 8.298065 8.033113 7.295486 6.809940 33 H 9.035062 9.989304 10.047178 9.157388 8.112784 34 H 5.114265 5.997735 5.838527 4.730263 3.554170 35 H 6.792632 8.061672 8.388934 7.537086 6.164093 36 H 2.942403 4.260646 5.270335 5.276470 4.277081 37 H 1.084686 2.134243 3.386450 3.871063 3.400017 38 H 2.148072 1.083981 2.155240 3.405051 3.871689 39 H 3.870665 3.405182 2.154724 1.084022 2.148197 40 H 3.393444 3.871322 3.392271 2.143892 1.083593 41 H 8.259327 9.051461 8.684878 7.429740 6.452037 42 H 11.904656 12.901151 12.745064 11.559506 10.443927 43 H 11.017388 12.176828 12.294165 11.268708 10.010349 44 H 7.000570 8.154993 8.480595 7.728958 6.503493 45 H 5.335884 6.428309 6.731706 6.032326 4.856109 46 H 6.466312 7.451896 7.321325 6.158936 4.928232 47 H 6.815228 7.969920 8.110009 7.133829 5.818973 48 H 7.846049 8.947728 8.940576 7.825812 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593603 5.534419 6.330567 7.105696 7.152917 33 H 3.019766 3.469932 3.845111 3.858319 3.447598 34 H 3.197826 3.606700 4.991607 5.875736 5.636248 35 H 2.754178 4.036323 4.995202 5.050249 4.094282 36 H 7.295970 8.321789 9.609459 10.027792 9.200212 37 H 8.305068 9.126356 10.494369 11.127884 10.472520 38 H 10.023832 10.615965 12.000493 12.818265 12.341281 39 H 8.158843 8.213218 9.504285 10.629240 10.594864 40 H 5.918597 6.168105 7.513233 8.512964 8.339941 41 H 2.144866 1.081634 2.146937 3.403003 3.867634 42 H 3.906734 3.403310 2.146102 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740177 3.975954 4.909020 4.966067 4.040690 45 H 3.460739 4.470282 5.690254 6.117332 5.424885 46 H 3.333215 3.681692 4.778951 5.486067 5.257821 47 H 4.013781 4.746853 5.674718 6.000392 5.437293 48 H 2.671096 3.207120 3.963389 4.282217 3.889826 31 32 33 34 35 31 C 0.000000 32 H 6.445961 0.000000 33 H 2.996504 4.159736 0.000000 34 H 4.437078 4.940117 4.869691 0.000000 35 H 2.818412 7.125873 4.747608 3.513629 0.000000 36 H 7.836490 8.765669 8.550628 5.269028 5.208830 37 H 9.093233 8.317820 9.210040 5.642270 6.802844 38 H 10.992914 9.038417 10.823452 7.017094 8.929200 39 H 9.444465 7.353162 9.433071 5.014686 8.076473 40 H 7.139837 6.469214 7.534988 2.781744 5.624269 41 H 3.366510 5.177458 4.032899 3.162782 4.519462 42 H 3.386876 7.870746 4.620467 6.928485 6.058366 43 H 2.134827 7.948948 3.989444 6.558164 4.566269 44 H 2.807683 5.157413 2.724699 3.622864 2.577280 45 H 4.108361 4.585911 3.808691 2.526601 3.065601 46 H 4.264091 7.361899 6.146319 2.675806 3.060784 47 H 4.441089 8.569689 6.762609 3.924956 2.517532 48 H 3.087279 7.838028 5.632249 3.766526 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728224 2.460338 0.000000 39 H 6.286959 4.955024 4.298852 0.000000 40 H 4.741853 4.295194 4.955272 2.475048 0.000000 41 H 8.230031 8.803057 10.088269 7.376096 5.490753 42 H 11.091919 12.211036 13.890085 11.609655 9.535639 43 H 9.704479 11.110615 13.083686 11.552928 9.254528 44 H 5.990878 6.998225 8.950593 8.256190 6.085176 45 H 4.823608 5.433649 7.239504 6.611031 4.565621 46 H 5.825035 6.905032 8.480408 6.379150 4.037514 47 H 5.396772 7.009157 8.906354 7.543262 5.144444 48 H 6.716266 8.127403 9.939381 8.087543 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457458 5.962415 4.521253 0.000000 45 H 4.539037 7.172136 6.078907 1.773605 0.000000 46 H 3.520135 6.447659 6.092946 4.761684 4.400291 47 H 4.914603 6.921829 6.018972 4.921179 4.846910 48 H 3.562719 5.185059 4.589843 4.430100 4.751000 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729435 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5995214286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5570714992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000033 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2359 1320. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000650 0.000000102 -0.000000163 2 9 -0.000000159 0.000001070 0.000000997 3 9 -0.000000590 0.000001205 0.000000492 4 8 -0.000000179 0.000000387 0.000000346 5 7 -0.000001544 0.000000006 0.000000306 6 7 0.000000820 -0.000000563 -0.000000120 7 7 -0.000000497 -0.000000306 0.000001013 8 7 -0.000000056 -0.000000764 0.000000110 9 7 0.000000274 -0.000002032 -0.000000461 10 6 0.000001716 0.000000268 0.000000636 11 6 0.000001266 -0.000000126 0.000000433 12 6 0.000000560 0.000000419 0.000000264 13 6 0.000000306 0.000000191 0.000000597 14 6 -0.000000154 0.000000878 -0.000000209 15 6 -0.000000459 0.000000227 -0.000000329 16 6 -0.000000072 0.000000130 0.000000578 17 6 0.000000427 -0.000000161 -0.000000107 18 6 0.000000721 -0.000000290 -0.000001082 19 6 -0.000001656 -0.000000801 -0.000002454 20 6 -0.000000155 -0.000000653 -0.000000839 21 6 0.000000140 -0.000001104 -0.000000869 22 6 0.000000785 -0.000001569 -0.000000652 23 6 0.000000350 -0.000001729 -0.000000207 24 6 -0.000000637 -0.000000970 -0.000000319 25 6 -0.000000392 -0.000000472 -0.000000382 26 6 0.000000010 0.000000471 0.000000327 27 6 -0.000000131 0.000000688 0.000000085 28 6 0.000000134 0.000000867 -0.000000543 29 6 -0.000000050 0.000001012 0.000000735 30 6 0.000000210 0.000001003 0.000000116 31 6 0.000000291 0.000000876 0.000000274 32 1 0.000000574 -0.000000646 0.000000564 33 1 0.000000562 0.000000140 0.000001178 34 1 -0.000000097 0.000000194 -0.000000230 35 1 -0.000000051 0.000000553 0.000000262 36 1 -0.000000262 -0.000000310 0.000000046 37 1 0.000000042 -0.000000804 -0.000000224 38 1 0.000000079 -0.000001419 -0.000000728 39 1 -0.000000440 -0.000000938 -0.000000823 40 1 -0.000000387 -0.000000520 -0.000000381 41 1 -0.000000127 0.000000422 0.000000049 42 1 0.000000031 0.000001321 0.000000662 43 1 0.000000133 0.000001366 0.000000867 44 1 0.000000241 0.000000268 0.000000576 45 1 0.000000251 -0.000000122 0.000000284 46 1 -0.000000472 0.000000538 -0.000000388 47 1 -0.000000413 0.000000736 -0.000000299 48 1 -0.000000290 0.000000960 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002454 RMS 0.000000689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001470 RMS 0.000000266 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -4.55D-13 DEPred=-1.82D-11 R= 2.50D-02 Trust test= 2.50D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00271 0.00311 0.00432 0.00602 Eigenvalues --- 0.00755 0.00821 0.00877 0.01168 0.01549 Eigenvalues --- 0.01586 0.01716 0.01749 0.01845 0.01996 Eigenvalues --- 0.02029 0.02075 0.02141 0.02153 0.02165 Eigenvalues --- 0.02180 0.02197 0.02217 0.02241 0.02262 Eigenvalues --- 0.02271 0.02292 0.02352 0.02374 0.02511 Eigenvalues --- 0.02605 0.02938 0.03334 0.04224 0.04736 Eigenvalues --- 0.04921 0.05028 0.05144 0.05449 0.05586 Eigenvalues --- 0.05626 0.05807 0.06266 0.06508 0.06691 Eigenvalues --- 0.08004 0.08168 0.08782 0.09176 0.11557 Eigenvalues --- 0.12465 0.13592 0.14590 0.15301 0.15372 Eigenvalues --- 0.15507 0.15551 0.15859 0.15898 0.15975 Eigenvalues --- 0.15985 0.16004 0.16074 0.16287 0.16687 Eigenvalues --- 0.17790 0.18564 0.19350 0.19664 0.20678 Eigenvalues --- 0.21082 0.21909 0.22166 0.22257 0.22804 Eigenvalues --- 0.22929 0.23695 0.24254 0.24357 0.24821 Eigenvalues --- 0.24852 0.25257 0.25563 0.26604 0.27411 Eigenvalues --- 0.27538 0.29108 0.29417 0.30452 0.31236 Eigenvalues --- 0.31917 0.32450 0.33204 0.34086 0.34355 Eigenvalues --- 0.34545 0.34639 0.34826 0.34890 0.35277 Eigenvalues --- 0.35412 0.35467 0.35512 0.35555 0.35618 Eigenvalues --- 0.35658 0.35917 0.36156 0.36253 0.36867 Eigenvalues --- 0.37397 0.38960 0.39359 0.41313 0.42407 Eigenvalues --- 0.42979 0.43229 0.44543 0.45184 0.45637 Eigenvalues --- 0.46016 0.46326 0.46937 0.47563 0.47914 Eigenvalues --- 0.48085 0.48543 0.48821 0.50131 0.51218 Eigenvalues --- 0.51888 0.52515 0.53551 0.55550 0.59300 Eigenvalues --- 0.62758 0.65784 1.27478 Eigenvalue 1 is 1.46D-09 Eigenvector: D62 D89 D60 D94 D93 1 -0.21656 0.21605 -0.20762 -0.19845 -0.18718 D59 D48 D61 D57 D56 1 -0.18317 0.17708 -0.17625 -0.17423 -0.16402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-3.56557366D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15584 0.42112 0.27153 0.03812 0.11339 Iteration 1 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.505314D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925161 6.666755 2 9 0 -2.032093 10.800162 2.837371 3 9 0 2.387644 9.510132 -0.021456 4 8 0 1.075912 8.398698 4.442612 5 7 0 1.120327 11.153820 5.092953 6 7 0 2.125776 10.890944 5.957528 7 7 0 2.739746 12.499678 4.489656 8 7 0 -0.505162 7.357807 6.483473 9 7 0 3.779328 4.284803 11.994623 10 6 0 3.068369 11.722551 5.555578 11 6 0 1.508223 12.107759 4.225952 12 6 0 -0.107261 10.392686 5.135208 13 6 0 -0.066060 9.168024 4.179967 14 6 0 -1.360500 8.308937 4.362935 15 6 0 -1.357682 7.090949 3.428102 16 6 0 -1.491118 7.853088 5.792526 17 6 0 -2.205367 7.240704 8.035378 18 6 0 -0.886390 7.012513 7.763410 19 6 0 2.993021 4.750021 11.280892 20 6 0 0.113071 6.438020 8.683199 21 6 0 -0.104034 6.415753 10.065684 22 6 0 0.834630 5.860866 10.920550 23 6 0 2.016613 5.324466 10.398232 24 6 0 2.249152 5.351233 9.019380 25 6 0 1.301620 5.904927 8.172551 26 6 0 0.048613 9.657476 2.738919 27 6 0 1.174553 9.344558 1.979868 28 6 0 1.292228 9.826361 0.686058 29 6 0 0.322375 10.622758 0.099411 30 6 0 -0.806475 10.941926 0.845695 31 6 0 -0.921985 10.458228 2.137355 32 1 0 4.026173 11.775201 6.052878 33 1 0 0.868681 12.478495 3.437724 34 1 0 0.945596 7.984826 5.312584 35 1 0 -2.220460 8.939514 4.125048 36 1 0 -2.753218 7.027911 8.941048 37 1 0 -1.004630 6.851781 10.484430 38 1 0 0.662285 5.848848 11.990675 39 1 0 3.167269 4.937627 8.618012 40 1 0 1.476129 5.923235 7.103259 41 1 0 1.956080 8.733261 2.410523 42 1 0 0.450904 10.982971 -0.913996 43 1 0 -1.596987 11.561100 0.438670 44 1 0 -0.943549 11.046111 4.882724 45 1 0 -0.223665 10.055671 6.165873 46 1 0 -0.469852 6.482162 3.610086 47 1 0 -2.246593 6.478275 3.596309 48 1 0 -1.352093 7.411012 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883088 0.000000 3 F 8.726244 5.419515 0.000000 4 O 4.657313 4.243056 4.783705 0.000000 5 N 5.457438 3.892361 5.519510 2.831186 0.000000 6 N 5.954393 5.199182 6.141944 3.099755 1.351858 7 N 7.647148 5.328118 5.423237 4.425901 2.190392 8 N 2.553918 5.241697 7.437401 2.783587 4.357232 9 N 9.351043 12.652185 13.176760 9.014736 10.093895 10 C 7.234685 5.852705 6.038336 4.031945 2.081428 11 C 6.608499 4.021418 5.055841 3.740451 1.346163 12 C 4.090954 3.025073 5.796089 2.419830 1.445020 13 C 4.033551 2.886472 4.877464 1.401765 2.486854 14 C 2.846979 2.997430 5.891887 2.439366 3.844579 15 C 3.720804 3.816027 5.637319 2.943096 5.041744 16 C 1.735411 4.208425 7.182825 2.951203 4.266600 17 C 1.718988 6.302304 9.547702 5.001570 5.918663 18 C 2.540568 6.318606 8.806903 4.098760 5.320590 19 C 8.194540 11.539022 12.278771 7.984374 9.099792 20 C 3.987159 7.602876 9.506975 4.770105 6.011921 21 C 4.706510 8.671157 10.841312 6.078099 6.976847 22 C 6.080500 9.897097 11.638578 6.961500 7.877681 23 C 6.763046 10.175553 11.235095 6.767955 7.932885 24 C 6.292301 9.286394 9.952504 5.622307 7.096554 25 C 4.975337 7.971268 9.017688 4.492469 6.088322 26 C 5.258605 2.375871 3.621112 2.354238 2.988158 27 C 6.427494 3.624454 2.346125 2.639979 3.601065 28 C 7.596579 4.077689 1.341832 4.024514 4.605694 29 C 7.833836 3.615441 2.349018 4.937374 5.084705 30 C 6.909912 2.342863 3.606159 4.790532 4.668690 31 C 5.585912 1.356201 4.063619 3.680688 3.659296 32 H 8.025298 6.927681 6.686766 4.764217 3.122740 33 H 6.785087 3.404660 4.804618 4.206838 2.134918 34 H 4.161072 4.787424 5.732194 0.972175 3.181397 35 H 2.842374 2.270595 6.225249 3.355503 4.123209 36 H 2.456182 7.211434 10.626212 6.064422 6.843633 37 H 4.434249 8.667347 11.355528 6.574585 7.217410 38 H 6.781113 10.749798 12.675691 7.977849 8.713845 39 H 7.115220 9.737478 9.805917 5.812636 7.433508 40 H 4.912356 7.368164 8.028590 3.656109 5.614886 41 H 6.574002 4.512183 2.589266 2.239646 3.708506 42 H 8.868346 4.502383 2.591688 5.980164 6.046549 43 H 7.344755 2.553842 4.505050 5.759924 5.404815 44 H 4.135813 2.329997 6.124301 3.358678 2.077350 45 H 3.526233 3.860519 6.737922 2.721046 2.040442 46 H 4.215342 4.656480 5.524670 2.599152 5.152858 47 H 3.474414 4.393257 6.614873 3.929795 5.952883 48 H 4.613715 3.486332 4.917005 3.333115 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436385 6.398716 0.000000 9 N 9.100651 11.175394 7.627121 0.000000 10 C 1.319702 1.359452 5.716826 9.863410 0.000000 11 C 2.204624 1.319010 5.631355 11.256501 2.085748 12 C 2.431240 3.600223 3.344642 9.973133 3.468412 13 C 3.306407 4.366734 2.962404 9.985074 4.271131 14 C 4.622079 5.864331 2.476476 10.042617 5.717520 15 C 5.742164 6.868054 3.183284 10.375384 6.750394 16 C 4.726280 6.417825 1.301853 8.886859 5.984798 17 C 6.033283 8.042579 2.304955 7.760770 7.351778 18 C 5.232264 7.346789 1.379421 6.863854 6.534455 19 C 8.173204 10.307387 6.484834 1.159361 9.022255 20 C 5.595427 7.824891 2.463131 5.389185 6.814842 21 C 6.471193 8.728878 3.725669 4.831382 7.652928 22 C 7.183337 9.437144 4.870680 3.508398 8.254203 23 C 7.121618 9.322974 5.081256 2.595482 8.092773 24 C 6.330763 8.476989 4.247753 3.511522 7.298132 25 C 5.517783 7.689126 2.868503 4.834467 6.619267 26 C 4.024362 4.287818 4.429089 11.333662 4.617037 27 C 4.372404 4.324771 5.201065 11.518737 4.693303 28 C 5.442108 4.869218 6.552433 12.836595 5.519279 29 C 6.135285 5.351707 7.218100 13.914607 6.206432 30 C 5.893346 5.317962 6.687393 13.771182 6.148722 31 C 4.906100 4.807194 5.354913 12.545089 5.404229 32 H 2.098215 2.150215 6.342851 9.564065 1.080494 33 H 3.232649 2.146600 6.114366 12.199548 3.145693 34 H 3.202234 4.927481 1.966934 8.146769 4.305322 35 H 5.104492 6.116482 3.317562 10.935905 6.145195 36 H 6.901377 8.940234 3.346979 7.715123 8.209259 37 H 6.826942 9.047453 4.063643 5.635274 8.037867 38 H 7.997712 10.237903 5.828307 3.487436 9.038811 39 H 6.603398 8.626164 4.888790 3.493179 7.444694 40 H 5.139346 7.188689 2.523419 5.649304 6.209881 41 H 4.155194 4.372964 4.953636 10.722313 4.479332 42 H 7.073296 6.061242 8.293276 14.918992 7.018083 43 H 6.690730 6.008216 7.443077 14.676147 6.926352 44 H 3.255770 3.979199 4.044522 10.890361 4.123808 45 H 2.502192 4.191023 2.731040 9.126949 3.740112 46 H 5.628955 6.876456 3.004057 9.653205 6.615559 47 H 6.645647 7.868859 3.484519 10.566680 7.719455 48 H 6.080906 6.860941 4.186631 11.334619 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335045 1.553699 0.000000 14 C 4.762288 2.551279 1.564316 0.000000 15 C 5.832527 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965920 2.521943 1.506184 2.487803 17 C 7.210457 4.769488 4.812005 3.916856 4.687002 18 C 6.649009 4.352017 4.261483 3.669976 4.361555 19 C 10.301122 8.900610 8.905048 8.914997 9.277655 20 C 7.345710 5.317534 5.269166 4.933196 5.495951 21 C 8.312688 6.334477 6.497547 6.138746 6.788595 22 C 9.181233 7.409098 7.562010 7.335800 7.902918 23 C 9.185236 7.609015 7.601137 7.532381 7.942860 24 C 8.317246 6.786436 6.583921 6.592426 6.877372 25 C 7.354825 5.599141 5.334706 5.232526 5.566716 26 C 3.216460 2.511380 1.526214 2.538027 3.006610 27 C 3.576523 3.563396 2.531940 3.630153 3.686238 28 C 4.216904 4.698322 3.806015 4.781105 4.692900 29 C 4.543106 5.059326 4.349491 5.134537 5.135801 30 C 4.259475 4.380695 3.848676 4.428380 4.669334 31 C 3.604040 3.107281 2.563103 3.124892 3.632414 32 H 3.128629 4.454070 5.201109 6.624736 7.603785 33 H 1.080631 2.860859 3.519074 4.817725 5.829446 34 H 4.300686 2.633963 1.925157 2.514947 3.107311 35 H 4.893980 2.756400 2.167181 1.092589 2.155763 36 H 8.136146 5.727759 5.871014 4.953768 5.687185 37 H 8.550339 6.477457 6.781752 6.302591 7.069202 38 H 10.009021 8.260513 8.517897 8.265961 8.884859 39 H 8.570496 7.253284 6.931588 7.069094 7.214370 40 H 6.821163 5.133843 4.631700 4.609492 4.785479 41 H 3.857926 3.799339 2.721948 3.871907 3.835841 42 H 5.366763 6.103512 5.432287 6.186893 6.105133 43 H 4.927948 5.063787 4.697643 5.102190 5.382957 44 H 2.751297 1.090912 2.188850 2.817117 4.234470 45 H 3.312672 1.090596 2.180959 2.755733 4.191774 46 H 5.994949 4.213035 2.775188 2.167289 1.091779 47 H 6.796042 4.718852 3.511429 2.173522 1.092624 48 H 5.799531 4.243881 2.822654 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736840 6.615142 5.704506 0.000000 20 C 3.596085 2.537544 1.474780 4.229830 0.000000 21 C 4.716971 3.036164 2.503732 3.720637 1.399605 22 C 5.972828 4.412454 3.775677 2.454073 2.420639 23 C 6.317486 5.203860 4.268397 1.436123 2.793709 24 C 5.537281 4.937722 3.764165 2.455451 2.420117 25 C 4.154424 3.755273 2.486269 3.722423 1.399143 26 C 3.866665 6.242890 5.754613 10.281924 6.760438 27 C 4.885350 7.247017 6.567745 10.532125 7.383045 28 C 6.141403 8.539981 7.921681 11.870654 8.765017 29 C 6.585696 8.989290 8.557562 12.909180 9.551820 30 C 5.872034 8.206550 7.956221 12.714920 9.086099 31 C 4.524483 6.840044 6.597478 11.468007 7.751225 32 H 6.774307 7.957640 7.052828 8.817749 7.121549 33 H 5.701590 7.617259 7.188101 11.214162 8.035751 34 H 2.487021 4.230353 3.210625 7.090601 3.800888 35 H 2.119610 4.263433 4.327905 9.794813 5.699087 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822163 2.755157 2.728327 4.586171 2.159835 38 H 6.860843 5.079868 4.649976 2.672741 3.404138 39 H 6.179308 5.874422 4.633318 2.675162 3.403461 40 H 3.774508 4.019699 2.683994 4.596740 2.149219 41 H 4.908750 7.154324 6.300318 9.778799 6.929018 42 H 7.651475 10.057417 9.635885 13.929370 10.624353 43 H 6.513396 8.760474 8.651382 13.601939 9.856090 44 H 3.364961 5.100247 4.956968 9.801729 6.065852 45 H 2.568501 3.917426 3.500306 8.041170 4.420150 46 H 2.772268 4.813585 4.207716 8.592617 5.106684 47 H 2.698930 4.504256 4.415913 9.460087 5.607681 48 H 3.440136 5.718217 5.414467 10.252809 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408693 1.386186 0.000000 26 C 8.013336 9.053792 9.017376 7.926556 6.721310 27 C 8.694430 9.601429 9.366912 8.164321 7.084951 28 C 10.077657 10.985416 10.729310 9.507193 8.451349 29 C 10.826233 11.833642 11.705044 10.538847 9.401726 30 C 10.295041 11.402328 11.435761 10.363485 9.137737 31 C 8.936949 10.068066 10.160362 9.137821 7.880391 32 H 7.866696 8.298165 8.033206 7.295567 6.810016 33 H 9.035091 9.989337 10.047215 9.157426 8.112818 34 H 5.114262 5.997733 5.838527 4.730265 3.554173 35 H 6.792628 8.061669 8.388933 7.537087 6.164094 36 H 2.942401 4.260642 5.270332 5.276466 4.277078 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405050 3.871687 39 H 3.870663 3.405180 2.154724 1.084022 2.148196 40 H 3.393443 3.871320 3.392270 2.143892 1.083593 41 H 8.259323 9.051456 8.684874 7.429737 6.452035 42 H 11.904656 12.901151 12.745063 11.559504 10.443926 43 H 11.017391 12.176832 12.294168 11.268709 10.010351 44 H 7.000577 8.155000 8.480601 7.728965 6.503500 45 H 5.335901 6.428322 6.731716 6.032335 4.856123 46 H 6.466296 7.451883 7.321317 6.158932 4.928225 47 H 6.815224 7.969920 8.110015 7.133838 5.818981 48 H 7.846041 8.947721 8.940571 7.825808 6.543755 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393474 1.384085 32 H 5.593573 5.534363 6.330496 7.105632 7.152872 33 H 3.019766 3.469937 3.845110 3.858308 3.447579 34 H 3.197825 3.606701 4.991608 5.875736 5.636248 35 H 2.754181 4.036331 4.995210 5.050254 4.094283 36 H 7.295977 8.321795 9.609465 10.027799 9.200221 37 H 8.305070 9.126355 10.494369 11.127886 10.472524 38 H 10.023832 10.615962 12.000491 12.818265 12.341283 39 H 8.158842 8.213215 9.504282 10.629237 10.594863 40 H 5.918599 6.168106 7.513233 8.512964 8.339942 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403310 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740181 3.975954 4.909022 4.966073 4.040699 45 H 3.460738 4.470273 5.690245 6.117329 5.424888 46 H 3.333220 3.681709 4.778967 5.486073 5.257819 47 H 4.013778 4.746862 5.674725 6.000386 5.437279 48 H 2.671091 3.207125 3.963394 4.282213 3.889814 31 32 33 34 35 31 C 0.000000 32 H 6.445929 0.000000 33 H 2.996485 4.159736 0.000000 34 H 4.437078 4.940134 4.869710 0.000000 35 H 2.818413 7.125873 4.747588 3.513629 0.000000 36 H 7.836500 8.765753 8.550649 5.269029 5.208831 37 H 9.093237 8.317914 9.210064 5.642266 6.802839 38 H 10.992916 9.038519 10.823483 7.017090 8.929195 39 H 9.444466 7.353233 9.433110 5.014688 8.076475 40 H 7.139840 6.469276 7.535023 2.781751 5.624274 41 H 3.366510 5.177396 4.032908 3.162783 4.519472 42 H 3.386875 7.870674 4.620454 6.928485 6.058372 43 H 2.134826 7.948904 3.989418 6.558163 4.566268 44 H 2.807690 5.157419 2.724689 3.622860 2.577270 45 H 4.108365 4.585921 3.808687 2.526593 3.065610 46 H 4.264090 7.361910 6.146331 2.675816 3.060784 47 H 4.441077 8.569699 6.762597 3.924967 2.517528 48 H 3.087269 7.838010 5.632236 3.766527 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728221 2.460336 0.000000 39 H 6.286955 4.955022 4.298851 0.000000 40 H 4.741852 4.295193 4.955271 2.475046 0.000000 41 H 8.230035 8.803054 10.088263 7.376092 5.490753 42 H 11.091926 12.211038 13.890084 11.609651 9.535638 43 H 9.704489 11.110620 13.083690 11.552928 9.254529 44 H 5.990895 6.998231 8.950598 8.256195 6.085185 45 H 4.823647 5.433669 7.239515 6.611035 4.565635 46 H 5.825012 6.905014 8.480394 6.379150 4.037511 47 H 5.396758 7.009150 8.906353 7.543274 5.144455 48 H 6.716258 8.127394 9.939373 8.087540 5.699658 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457455 5.962420 4.521262 0.000000 45 H 4.539021 7.172132 6.078913 1.773605 0.000000 46 H 3.520162 6.447666 6.092940 4.761683 4.400298 47 H 4.914623 6.921824 6.018952 4.921170 4.846923 48 H 3.562733 5.185056 4.589829 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990260231 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565760601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000020 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3031 2496. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 0.000000035 0.000000283 0.000000030 2 9 -0.000000135 0.000000799 0.000000709 3 9 -0.000000292 0.000000723 0.000000090 4 8 -0.000000277 0.000000267 0.000000048 5 7 0.000000403 -0.000000018 0.000001034 6 7 0.000000291 -0.000000386 0.000000026 7 7 0.000000900 0.000000079 0.000000556 8 7 0.000000026 0.000000264 -0.000000703 9 7 -0.000000154 -0.000002017 -0.000001219 10 6 -0.000000101 -0.000000259 0.000000859 11 6 0.000000513 -0.000000123 0.000000432 12 6 0.000000551 0.000000297 0.000000485 13 6 -0.000000073 0.000000341 0.000000039 14 6 -0.000000520 0.000000510 0.000000039 15 6 -0.000000320 0.000000457 -0.000000253 16 6 -0.000000132 -0.000000059 -0.000000119 17 6 -0.000000149 -0.000000046 -0.000000179 18 6 -0.000000347 -0.000000636 -0.000000200 19 6 -0.000000110 -0.000001652 -0.000000956 20 6 -0.000000103 -0.000000613 -0.000000237 21 6 0.000000001 -0.000001037 -0.000000178 22 6 0.000000016 -0.000001138 -0.000000475 23 6 -0.000000247 -0.000000981 -0.000000659 24 6 0.000000015 -0.000001293 -0.000000611 25 6 -0.000000096 -0.000000752 -0.000000744 26 6 0.000000191 0.000000609 0.000000188 27 6 -0.000000446 0.000000681 0.000000018 28 6 0.000000004 0.000001063 0.000000318 29 6 -0.000000031 0.000001134 0.000000675 30 6 0.000000104 0.000001290 0.000000317 31 6 0.000000328 0.000000657 0.000000621 32 1 0.000000448 -0.000000592 0.000000494 33 1 0.000000367 0.000000429 0.000000775 34 1 0.000000026 -0.000000133 -0.000000035 35 1 0.000000224 0.000000554 0.000000247 36 1 0.000000113 -0.000000225 -0.000000184 37 1 0.000000069 -0.000000897 -0.000000423 38 1 0.000000105 -0.000001475 -0.000000759 39 1 -0.000000362 -0.000000997 -0.000000832 40 1 -0.000000343 -0.000000442 -0.000000610 41 1 -0.000000132 0.000000329 -0.000000085 42 1 -0.000000024 0.000001347 0.000000515 43 1 0.000000094 0.000001384 0.000000782 44 1 0.000000408 0.000000269 0.000000637 45 1 0.000000139 -0.000000187 0.000000350 46 1 -0.000000361 0.000000395 -0.000000499 47 1 -0.000000253 0.000000824 -0.000000296 48 1 -0.000000360 0.000000971 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002017 RMS 0.000000583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000838 RMS 0.000000151 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 8.05D-11 DEPred=-5.51D-11 R=-1.46D+00 Trust test=-1.46D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 ITU= 0 Eigenvalues --- 0.00000 0.00098 0.00230 0.00292 0.00620 Eigenvalues --- 0.00626 0.00801 0.00867 0.01284 0.01458 Eigenvalues --- 0.01595 0.01649 0.01783 0.01872 0.01996 Eigenvalues --- 0.02065 0.02075 0.02135 0.02152 0.02157 Eigenvalues --- 0.02185 0.02197 0.02218 0.02229 0.02251 Eigenvalues --- 0.02279 0.02288 0.02345 0.02399 0.02550 Eigenvalues --- 0.02580 0.02870 0.03248 0.03813 0.04162 Eigenvalues --- 0.04625 0.04872 0.05024 0.05271 0.05532 Eigenvalues --- 0.05594 0.05752 0.05848 0.06290 0.07407 Eigenvalues --- 0.07929 0.07993 0.08848 0.09173 0.10796 Eigenvalues --- 0.12790 0.13135 0.14462 0.14963 0.15187 Eigenvalues --- 0.15378 0.15543 0.15862 0.15901 0.15966 Eigenvalues --- 0.15987 0.16015 0.16088 0.16256 0.16541 Eigenvalues --- 0.17336 0.19107 0.19522 0.19795 0.20553 Eigenvalues --- 0.20889 0.21633 0.22265 0.22488 0.22677 Eigenvalues --- 0.22896 0.23744 0.24124 0.24322 0.24829 Eigenvalues --- 0.24925 0.25332 0.25621 0.26870 0.27828 Eigenvalues --- 0.28132 0.28722 0.29833 0.30716 0.31136 Eigenvalues --- 0.31368 0.33108 0.33632 0.33967 0.34436 Eigenvalues --- 0.34509 0.34636 0.35050 0.35282 0.35373 Eigenvalues --- 0.35431 0.35467 0.35519 0.35554 0.35613 Eigenvalues --- 0.36035 0.36139 0.36250 0.36625 0.36712 Eigenvalues --- 0.37546 0.38487 0.39291 0.41257 0.41722 Eigenvalues --- 0.42881 0.43429 0.43772 0.44741 0.45306 Eigenvalues --- 0.45564 0.46153 0.47082 0.47481 0.47787 Eigenvalues --- 0.48158 0.48399 0.48994 0.50720 0.52090 Eigenvalues --- 0.52673 0.53361 0.54693 0.55134 0.59199 Eigenvalues --- 0.62982 0.66245 1.27480 Eigenvalue 1 is 1.37D-12 Eigenvector: D15 D16 D14 D18 D19 1 -0.29717 -0.28065 -0.24596 -0.21129 -0.19477 D73 D74 D65 D17 D37 1 0.19161 0.17090 0.16163 -0.16008 0.15339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-1.39272636D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17899 0.19179 0.17386 0.38825 0.06712 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.566966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988503 7.925166 6.666754 2 9 0 -2.032094 10.800159 2.837374 3 9 0 2.387636 9.510129 -0.021464 4 8 0 1.075913 8.398697 4.442610 5 7 0 1.120328 11.153818 5.092952 6 7 0 2.125773 10.890947 5.957532 7 7 0 2.739747 12.499679 4.489660 8 7 0 -0.505157 7.357805 6.483470 9 7 0 3.779319 4.284785 11.994626 10 6 0 3.068364 11.722557 5.555586 11 6 0 1.508227 12.107755 4.225949 12 6 0 -0.107260 10.392683 5.135206 13 6 0 -0.066059 9.168022 4.179964 14 6 0 -1.360498 8.308933 4.362932 15 6 0 -1.357682 7.090946 3.428098 16 6 0 -1.491113 7.853085 5.792524 17 6 0 -2.205360 7.240713 8.035378 18 6 0 -0.886385 7.012515 7.763409 19 6 0 2.993016 4.750012 11.280897 20 6 0 0.113075 6.438023 8.683201 21 6 0 -0.104033 6.415753 10.065686 22 6 0 0.834628 5.860865 10.920552 23 6 0 2.016612 5.324466 10.398236 24 6 0 2.249155 5.351235 9.019386 25 6 0 1.301626 5.904932 8.172555 26 6 0 0.048612 9.657474 2.738917 27 6 0 1.174549 9.344555 1.979862 28 6 0 1.292224 9.826361 0.686054 29 6 0 0.322371 10.622763 0.099411 30 6 0 -0.806477 10.941930 0.845697 31 6 0 -0.921986 10.458228 2.137356 32 1 0 4.026165 11.775210 6.052892 33 1 0 0.868687 12.478487 3.437717 34 1 0 0.945600 7.984827 5.312584 35 1 0 -2.220458 8.939510 4.125047 36 1 0 -2.753210 7.027927 8.941052 37 1 0 -1.004632 6.851780 10.484429 38 1 0 0.662280 5.848844 11.990676 39 1 0 3.167273 4.937631 8.618020 40 1 0 1.476137 5.923243 7.103263 41 1 0 1.956075 8.733255 2.410514 42 1 0 0.450900 10.982978 -0.913995 43 1 0 -1.596989 11.561106 0.438675 44 1 0 -0.943548 11.046108 4.882722 45 1 0 -0.223665 10.055667 6.165870 46 1 0 -0.469851 6.482159 3.610074 47 1 0 -2.246592 6.478271 3.596308 48 1 0 -1.352100 7.411013 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883079 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657309 4.243055 4.783707 0.000000 5 N 5.457429 3.892361 5.519514 2.831185 0.000000 6 N 5.954383 5.199182 6.141956 3.099759 1.351858 7 N 7.647140 5.328122 5.423249 4.425902 2.190393 8 N 2.553919 5.241695 7.437400 2.783586 4.357230 9 N 9.351043 12.652189 13.176775 9.014744 10.093906 10 C 7.234674 5.852707 6.038354 4.031950 2.081428 11 C 6.608492 4.021421 5.055842 3.740448 1.346164 12 C 4.090946 3.025071 5.796089 2.419828 1.445020 13 C 4.033547 2.886471 4.877463 1.401765 2.486855 14 C 2.846976 2.997429 5.891885 2.439366 3.844580 15 C 3.720806 3.816026 5.637316 2.943100 5.041746 16 C 1.735411 4.208423 7.182823 2.951200 4.266598 17 C 1.718988 6.302296 9.547699 5.001566 5.918653 18 C 2.540568 6.318601 8.806902 4.098758 5.320585 19 C 8.194540 11.539025 12.278785 7.984382 9.099799 20 C 3.987159 7.602873 9.506979 4.770106 6.011919 21 C 4.706509 8.671155 10.841317 6.078102 6.976847 22 C 6.080500 9.897096 11.638586 6.961505 7.877683 23 C 6.763046 10.175554 11.235105 6.767961 7.932888 24 C 6.292302 9.286396 9.952514 5.622312 7.096555 25 C 4.975339 7.971268 9.017694 4.492472 6.088319 26 C 5.258599 2.375871 3.621111 2.354238 2.988160 27 C 6.427490 3.624454 2.346125 2.639981 3.601069 28 C 7.596574 4.077689 1.341832 4.024516 4.605696 29 C 7.833831 3.615441 2.349017 4.937375 5.084703 30 C 6.909906 2.342864 3.606159 4.790533 4.668688 31 C 5.585906 1.356201 4.063618 3.680688 3.659295 32 H 8.025287 6.927682 6.686790 4.764224 3.122740 33 H 6.785081 3.404663 4.804611 4.206832 2.134918 34 H 4.161070 4.787423 5.732196 0.972175 3.181394 35 H 2.842369 2.270594 6.225246 3.355502 4.123208 36 H 2.456182 7.211424 10.626209 6.064419 6.843620 37 H 4.434247 8.667343 11.355531 6.574587 7.217409 38 H 6.781112 10.749797 12.675700 7.977854 8.713848 39 H 7.115222 9.737481 9.805929 5.812643 7.433509 40 H 4.912357 7.368162 8.028594 3.656109 5.614879 41 H 6.573998 4.512184 2.589265 2.239649 3.708514 42 H 8.868341 4.502383 2.591687 5.980165 6.046548 43 H 7.344749 2.553843 4.505050 5.759925 5.404812 44 H 4.135806 2.329994 6.124300 3.358677 2.077350 45 H 3.526223 3.860515 6.737923 2.721044 2.040442 46 H 4.215350 4.656479 5.524663 2.599158 5.152862 47 H 3.474418 4.393257 6.614870 3.929797 5.952884 48 H 4.613713 3.486328 4.917005 3.333121 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436383 6.398714 0.000000 9 N 9.100664 11.175406 7.627123 0.000000 10 C 1.319702 1.359451 5.716824 9.863423 0.000000 11 C 2.204623 1.319010 5.631353 11.256511 2.085747 12 C 2.431240 3.600223 3.344641 9.973142 3.468411 13 C 3.306411 4.366737 2.962404 9.985082 4.271135 14 C 4.622081 5.864335 2.476476 10.042620 5.717524 15 C 5.742170 6.868059 3.183287 10.375390 6.750401 16 C 4.726278 6.417824 1.301852 8.886860 5.984796 17 C 6.033272 8.042569 2.304956 7.760769 7.351766 18 C 5.232258 7.346784 1.379421 6.863854 6.534449 19 C 8.173213 10.307395 6.484836 1.159361 9.022263 20 C 5.595423 7.824888 2.463133 5.389185 6.814837 21 C 6.471192 8.728877 3.725671 4.831383 7.652925 22 C 7.183338 9.437145 4.870683 3.508399 8.254203 23 C 7.121621 9.322976 5.081258 2.595482 8.092775 24 C 6.330764 8.476989 4.247755 3.511519 7.298133 25 C 5.517780 7.689122 2.868503 4.834466 6.619264 26 C 4.024368 4.287824 4.429088 11.333671 4.617044 27 C 4.372415 4.324781 5.201064 11.518749 4.693318 28 C 5.442117 4.869227 6.552433 12.836607 5.519291 29 C 6.135289 5.351710 7.218100 13.914617 6.206438 30 C 5.893348 5.317965 6.687393 13.771191 6.148726 31 C 4.906102 4.807197 5.354912 12.545096 5.404233 32 H 2.098214 2.150214 6.342849 9.564078 1.080494 33 H 3.232648 2.146601 6.114363 12.199557 3.145693 34 H 3.202234 4.927479 1.966933 8.146776 4.305322 35 H 5.104491 6.116484 3.317561 10.935907 6.145196 36 H 6.901361 8.940220 3.346979 7.715120 8.209242 37 H 6.826939 9.047452 4.063644 5.635277 8.037864 38 H 7.997715 10.237906 5.828309 3.487438 9.038812 39 H 6.603400 8.626164 4.888791 3.493175 7.444696 40 H 5.139340 7.188682 2.523417 5.649302 6.209874 41 H 4.155211 4.372979 4.953635 10.722327 4.479352 42 H 7.073299 6.061245 8.293276 14.919003 7.018090 43 H 6.690729 6.008217 7.443077 14.676155 6.926354 44 H 3.255768 3.979199 4.044523 10.890369 4.123806 45 H 2.502190 4.191024 2.731038 9.126957 3.740110 46 H 5.628964 6.876462 3.004065 9.653217 6.615569 47 H 6.645650 7.868863 3.484521 10.566680 7.719460 48 H 6.080913 6.860948 4.186634 11.334628 6.941937 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335045 1.553699 0.000000 14 C 4.762289 2.551280 1.564316 0.000000 15 C 5.832528 3.921638 2.558874 1.535388 0.000000 16 C 5.436213 2.965919 2.521941 1.506184 2.487804 17 C 7.210449 4.769480 4.812001 3.916854 4.687006 18 C 6.649004 4.352014 4.261481 3.669976 4.361559 19 C 10.301129 8.900616 8.905055 8.915000 9.277661 20 C 7.345707 5.317533 5.269168 4.933198 5.495957 21 C 8.312688 6.334478 6.497549 6.138748 6.788600 22 C 9.181235 7.409100 7.562014 7.335803 7.902924 23 C 9.185238 7.609018 7.601142 7.532384 7.942868 24 C 8.317245 6.786438 6.583926 6.592430 6.877381 25 C 7.354822 5.599140 5.334708 5.232528 5.566725 26 C 3.216460 2.511380 1.526214 2.538027 3.006610 27 C 3.576524 3.563397 2.531939 3.630151 3.686236 28 C 4.216903 4.698322 3.806014 4.781104 4.692899 29 C 4.543102 5.059323 4.349489 5.134537 5.135802 30 C 4.259473 4.380692 3.848675 4.428380 4.669336 31 C 3.604039 3.107278 2.563102 3.124892 3.632414 32 H 3.128628 4.454069 5.201114 6.624740 7.603794 33 H 1.080631 2.860860 3.519071 4.817725 5.829444 34 H 4.300681 2.633960 1.925157 2.514949 3.107317 35 H 4.893981 2.756399 2.167180 1.092588 2.155763 36 H 8.136135 5.727748 5.871009 4.953766 5.687190 37 H 8.550339 6.477458 6.781753 6.302591 7.069205 38 H 10.009025 8.260517 8.517902 8.265964 8.884865 39 H 8.570496 7.253286 6.931593 7.069099 7.214380 40 H 6.821155 5.133838 4.631699 4.609493 4.785489 41 H 3.857931 3.799343 2.721948 3.871905 3.835837 42 H 5.366758 6.103509 5.432286 6.186893 6.105134 43 H 4.927945 5.063784 4.697642 5.102191 5.382959 44 H 2.751299 1.090912 2.188850 2.817119 4.234472 45 H 3.312674 1.090596 2.180958 2.755732 4.191774 46 H 5.994950 4.213039 2.775190 2.167291 1.091779 47 H 6.796043 4.718853 3.511430 2.173522 1.092624 48 H 5.799532 4.243881 2.822656 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615141 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716972 3.036162 2.503733 3.720638 1.399606 22 C 5.972829 4.412453 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537282 4.937723 3.764165 2.455449 2.420117 25 C 4.154424 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242886 5.754611 10.281931 6.760439 27 C 4.885348 7.247014 6.567744 10.532136 7.383048 28 C 6.141402 8.539978 7.921680 11.870666 8.765020 29 C 6.585695 8.989286 8.557561 12.909189 9.551822 30 C 5.872034 8.206546 7.956219 12.714927 9.086100 31 C 4.524481 6.840038 6.597475 11.468013 7.751225 32 H 6.774305 7.957627 7.052821 8.817757 7.121543 33 H 5.701589 7.617252 7.188097 11.214168 8.035749 34 H 2.487020 4.230350 3.210624 7.090607 3.800890 35 H 2.119609 4.263429 4.327902 9.794815 5.699086 36 H 3.490989 1.079658 2.207287 6.609303 2.937697 37 H 4.822162 2.755153 2.728327 4.586172 2.159835 38 H 6.860844 5.079867 4.649977 2.672741 3.404138 39 H 6.179309 5.874423 4.633319 2.675160 3.403461 40 H 3.774507 4.019700 2.683992 4.596739 2.149218 41 H 4.908747 7.154322 6.300318 9.778812 6.929022 42 H 7.651474 10.057413 9.635884 13.929380 10.624355 43 H 6.513396 8.760469 8.651379 13.601946 9.856090 44 H 3.364961 5.100240 4.956965 9.801735 6.065851 45 H 2.568498 3.917415 3.500300 8.041176 4.420147 46 H 2.772274 4.813597 4.207727 8.592630 5.106698 47 H 2.698930 4.504260 4.415915 9.460088 5.607684 48 H 3.440135 5.718219 5.414470 10.252818 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013338 9.053796 9.017381 7.926561 6.721313 27 C 8.694434 9.601436 9.366921 8.164329 7.084956 28 C 10.077662 10.985422 10.729319 9.507202 8.451354 29 C 10.826236 11.833646 11.705050 10.538854 9.401730 30 C 10.295042 11.402331 11.435766 10.363490 9.137740 31 C 8.936949 10.068068 10.160365 9.137825 7.880393 32 H 7.866691 8.298163 8.033207 7.295567 6.810011 33 H 9.035092 9.989340 10.047217 9.157425 8.112814 34 H 5.114265 5.997737 5.838532 4.730269 3.554175 35 H 6.792628 8.061669 8.388934 7.537089 6.164095 36 H 2.942397 4.260639 5.270330 5.276466 4.277079 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393442 3.871320 3.392270 2.143893 1.083593 41 H 8.259329 9.051466 8.684885 7.429747 6.452041 42 H 11.904658 12.901156 12.745070 11.559512 10.443931 43 H 11.017391 12.176833 12.294172 11.268714 10.010354 44 H 7.000578 8.155002 8.480604 7.728966 6.503500 45 H 5.335901 6.428324 6.731718 6.032335 4.856120 46 H 6.466309 7.451897 7.321332 6.158947 4.928240 47 H 6.815226 7.969922 8.110019 7.133844 5.818987 48 H 7.846046 8.947728 8.940581 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593582 5.534380 6.330513 7.105642 7.152877 33 H 3.019761 3.469931 3.845101 3.858298 3.447571 34 H 3.197826 3.606703 4.991610 5.875737 5.636249 35 H 2.754181 4.036329 4.995209 5.050254 4.094284 36 H 7.295972 8.321791 9.609462 10.027794 9.200215 37 H 8.305070 9.126358 10.494371 11.127886 10.472523 38 H 10.023837 10.615970 12.000498 12.818270 12.341286 39 H 8.158849 8.213225 9.504292 10.629247 10.594871 40 H 5.918600 6.168109 7.513237 8.512967 8.339945 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740180 3.975954 4.909020 4.966068 4.040694 45 H 3.460737 4.470273 5.690245 6.117326 5.424885 46 H 3.333218 3.681705 4.778963 5.486070 5.257818 47 H 4.013778 4.746861 5.674725 6.000389 5.437282 48 H 2.671091 3.207126 3.963395 4.282215 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445934 0.000000 33 H 2.996481 4.159736 0.000000 34 H 4.437078 4.940135 4.869704 0.000000 35 H 2.818413 7.125874 4.747588 3.513629 0.000000 36 H 7.836493 8.765734 8.550640 5.269026 5.208827 37 H 9.093235 8.317908 9.210065 5.642267 6.802837 38 H 10.992918 9.038519 10.823488 7.017095 8.929195 39 H 9.444471 7.353235 9.433109 5.014693 8.076478 40 H 7.139840 6.469269 7.535015 2.781750 5.624274 41 H 3.366510 5.177420 4.032905 3.162786 4.519469 42 H 3.386875 7.870684 4.620443 6.928486 6.058372 43 H 2.134827 7.948907 3.989411 6.558164 4.566270 44 H 2.807686 5.157416 2.724692 3.622858 2.577271 45 H 4.108362 4.585918 3.808689 2.526590 3.065607 46 H 4.264088 7.361922 6.146327 2.675827 3.060784 47 H 4.441079 8.569705 6.762596 3.924972 2.517528 48 H 3.087268 7.838022 5.632232 3.766535 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338924 0.000000 38 H 4.728216 2.460337 0.000000 39 H 6.286955 4.955021 4.298850 0.000000 40 H 4.741853 4.295192 4.955270 2.475047 0.000000 41 H 8.230033 8.803059 10.088273 7.376103 5.490757 42 H 11.091921 12.211038 13.890089 11.609661 9.535642 43 H 9.704482 11.110617 13.083691 11.552935 9.254531 44 H 5.990885 6.998231 8.950601 8.256197 6.085181 45 H 4.823634 5.433668 7.239518 6.611035 4.565628 46 H 5.825025 6.905024 8.480407 6.379166 4.037527 47 H 5.396764 7.009150 8.906354 7.543281 5.144463 48 H 6.716260 8.127396 9.939379 8.087555 5.699671 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457457 5.962416 4.521256 0.000000 45 H 4.539025 7.172130 6.078909 1.773605 0.000000 46 H 3.520155 6.447663 6.092940 4.761686 4.400302 47 H 4.914619 6.921827 6.018957 4.921171 4.846921 48 H 3.562732 5.185058 4.589830 4.430093 4.751004 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989889615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565390026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000008 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3650 731. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3049 2539. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000000167 0.000000065 2 9 0.000000211 0.000000798 0.000000537 3 9 -0.000000091 0.000000872 0.000000052 4 8 0.000000070 -0.000000041 -0.000000008 5 7 0.000000378 0.000000240 0.000000304 6 7 0.000000476 -0.000000584 0.000000556 7 7 0.000000328 -0.000000334 0.000000454 8 7 -0.000000179 -0.000000287 -0.000000058 9 7 -0.000000093 -0.000001863 -0.000001042 10 6 0.000000477 -0.000000282 0.000000656 11 6 0.000000123 0.000000288 0.000000788 12 6 0.000000139 0.000000241 0.000000407 13 6 -0.000000096 0.000000273 0.000000359 14 6 0.000000026 0.000000561 -0.000000019 15 6 -0.000000500 0.000000809 -0.000000227 16 6 -0.000000432 0.000000485 -0.000000220 17 6 0.000000088 -0.000000312 -0.000000203 18 6 -0.000000075 -0.000000317 0.000000146 19 6 -0.000000148 -0.000001603 -0.000000964 20 6 -0.000000230 -0.000000568 -0.000000460 21 6 -0.000000098 -0.000000867 -0.000000415 22 6 -0.000000270 -0.000001153 -0.000000531 23 6 -0.000000033 -0.000001373 -0.000000706 24 6 -0.000000232 -0.000000998 -0.000001008 25 6 -0.000000072 -0.000000780 -0.000000692 26 6 -0.000000105 0.000000621 0.000000172 27 6 0.000000014 0.000000523 0.000000116 28 6 -0.000000154 0.000000924 0.000000261 29 6 -0.000000140 0.000001163 0.000000348 30 6 0.000000083 0.000001118 0.000000742 31 6 -0.000000037 0.000000984 0.000000340 32 1 0.000000567 -0.000000649 0.000000502 33 1 0.000000551 0.000000369 0.000000950 34 1 -0.000000048 -0.000000049 -0.000000372 35 1 -0.000000041 0.000000618 0.000000193 36 1 0.000000048 -0.000000372 -0.000000257 37 1 0.000000179 -0.000000941 -0.000000238 38 1 0.000000008 -0.000001415 -0.000000503 39 1 -0.000000217 -0.000001102 -0.000000971 40 1 -0.000000216 -0.000000556 -0.000000616 41 1 -0.000000144 0.000000446 0.000000006 42 1 -0.000000035 0.000001348 0.000000541 43 1 0.000000130 0.000001316 0.000000800 44 1 0.000000359 0.000000235 0.000000699 45 1 0.000000219 -0.000000030 0.000000356 46 1 -0.000000219 0.000000463 -0.000000339 47 1 -0.000000293 0.000000782 -0.000000314 48 1 -0.000000296 0.000000834 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001863 RMS 0.000000572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000283 RMS 0.000000091 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -2.33D-10 DEPred=-2.57D-11 R= 9.09D+00 Trust test= 9.09D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 ITU= 0 0 Eigenvalues --- 0.00000 0.00029 0.00200 0.00259 0.00434 Eigenvalues --- 0.00601 0.00767 0.00859 0.01200 0.01306 Eigenvalues --- 0.01568 0.01681 0.01745 0.01821 0.01939 Eigenvalues --- 0.02028 0.02062 0.02122 0.02151 0.02170 Eigenvalues --- 0.02187 0.02193 0.02212 0.02233 0.02245 Eigenvalues --- 0.02299 0.02335 0.02345 0.02425 0.02558 Eigenvalues --- 0.02570 0.02953 0.03243 0.03605 0.04443 Eigenvalues --- 0.04523 0.04791 0.04885 0.05100 0.05472 Eigenvalues --- 0.05576 0.05644 0.06059 0.06168 0.06918 Eigenvalues --- 0.07905 0.08311 0.08938 0.09008 0.11419 Eigenvalues --- 0.12414 0.13056 0.13737 0.14207 0.15182 Eigenvalues --- 0.15309 0.15560 0.15768 0.15903 0.15947 Eigenvalues --- 0.15988 0.16006 0.16049 0.16218 0.16719 Eigenvalues --- 0.17328 0.18085 0.18857 0.19339 0.20067 Eigenvalues --- 0.20863 0.21455 0.21593 0.22300 0.22484 Eigenvalues --- 0.22922 0.23744 0.23903 0.24251 0.24352 Eigenvalues --- 0.24851 0.25264 0.25437 0.26118 0.26521 Eigenvalues --- 0.27442 0.28184 0.28416 0.30367 0.31413 Eigenvalues --- 0.32070 0.32360 0.33344 0.33864 0.34348 Eigenvalues --- 0.34492 0.34580 0.34713 0.35024 0.35358 Eigenvalues --- 0.35431 0.35455 0.35499 0.35543 0.35602 Eigenvalues --- 0.35753 0.36130 0.36274 0.36514 0.37928 Eigenvalues --- 0.38199 0.38490 0.40003 0.41194 0.41598 Eigenvalues --- 0.42920 0.43486 0.44051 0.44654 0.44999 Eigenvalues --- 0.45774 0.46099 0.47058 0.47618 0.47678 Eigenvalues --- 0.47997 0.48539 0.50096 0.50575 0.51752 Eigenvalues --- 0.52239 0.53470 0.53724 0.55359 0.59158 Eigenvalues --- 0.61548 0.66164 1.26870 Eigenvalue 1 is 2.71D-10 Eigenvector: D73 D60 D57 D61 D62 1 -0.24162 -0.23114 -0.22062 -0.21608 -0.20697 D58 D54 D59 D74 D68 1 -0.20555 -0.19743 -0.19645 -0.18590 0.18241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-5.31026070D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.15753 -0.02453 0.09272 0.49145 0.28283 Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 -0.00001 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.266556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988514 7.925142 6.666740 2 9 0 -2.032088 10.800173 2.837391 3 9 0 2.387622 9.510131 -0.021475 4 8 0 1.075912 8.398681 4.442599 5 7 0 1.120336 11.153801 5.092958 6 7 0 2.125791 10.890918 5.957523 7 7 0 2.739750 12.499667 4.489664 8 7 0 -0.505163 7.357795 6.483464 9 7 0 3.779333 4.284844 11.994644 10 6 0 3.068379 11.722533 5.555578 11 6 0 1.508227 12.107751 4.225964 12 6 0 -0.107252 10.392667 5.135214 13 6 0 -0.066058 9.168012 4.179961 14 6 0 -1.360500 8.308927 4.362926 15 6 0 -1.357685 7.090943 3.428086 16 6 0 -1.491120 7.853074 5.792516 17 6 0 -2.205370 7.240687 8.035364 18 6 0 -0.886393 7.012497 7.763399 19 6 0 2.993025 4.750057 11.280911 20 6 0 0.113068 6.438015 8.683195 21 6 0 -0.104037 6.415767 10.065681 22 6 0 0.834629 5.860896 10.920556 23 6 0 2.016615 5.324495 10.398246 24 6 0 2.249153 5.351241 9.019394 25 6 0 1.301620 5.904918 8.172556 26 6 0 0.048610 9.657474 2.738917 27 6 0 1.174542 9.344553 1.979857 28 6 0 1.292217 9.826370 0.686052 29 6 0 0.322369 10.622786 0.099420 30 6 0 -0.806474 10.941956 0.845714 31 6 0 -0.921984 10.458241 2.137367 32 1 0 4.026186 11.775177 6.052871 33 1 0 0.868679 12.478495 3.437744 34 1 0 0.945597 7.984808 5.312571 35 1 0 -2.220455 8.939511 4.125040 36 1 0 -2.753221 7.027894 8.941035 37 1 0 -1.004637 6.851797 10.484417 38 1 0 0.662284 5.848892 11.990680 39 1 0 3.167271 4.937632 8.618034 40 1 0 1.476128 5.923212 7.103263 41 1 0 1.956066 8.733244 2.410501 42 1 0 0.450899 10.983013 -0.913982 43 1 0 -1.596982 11.561144 0.438701 44 1 0 -0.943540 11.046095 4.882738 45 1 0 -0.223653 10.055641 6.165876 46 1 0 -0.469847 6.482162 3.610052 47 1 0 -2.246589 6.478262 3.596301 48 1 0 -1.352113 7.411015 2.383734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726239 5.419516 0.000000 4 O 4.657316 4.243055 4.783708 0.000000 5 N 5.457442 3.892353 5.519519 2.831188 0.000000 6 N 5.954405 5.199175 6.141950 3.099756 1.351859 7 N 7.647153 5.328107 5.423254 4.425907 2.190393 8 N 2.553920 5.241690 7.437404 2.783589 4.357225 9 N 9.351046 12.652170 13.176782 9.014739 10.093864 10 C 7.234695 5.852696 6.038350 4.031952 2.081429 11 C 6.608501 4.021408 5.055858 3.740458 1.346164 12 C 4.090956 3.025069 5.796093 2.419828 1.445020 13 C 4.033552 2.886472 4.877464 1.401764 2.486856 14 C 2.846978 2.997431 5.891882 2.439365 3.844581 15 C 3.720803 3.816035 5.637310 2.943095 5.041746 16 C 1.735411 4.208421 7.182824 2.951205 4.266601 17 C 1.718989 6.302292 9.547701 5.001571 5.918659 18 C 2.540570 6.318597 8.806907 4.098763 5.320584 19 C 8.194543 11.539007 12.278792 7.984378 9.099762 20 C 3.987160 7.602864 9.506985 4.770108 6.011907 21 C 4.706508 8.671135 10.841317 6.078098 6.976821 22 C 6.080500 9.897074 11.638588 6.961500 7.877649 23 C 6.763048 10.175539 11.235114 6.767960 7.932857 24 C 6.292305 9.286391 9.952530 5.622316 7.096537 25 C 4.975342 7.971268 9.017710 4.492479 6.088313 26 C 5.258602 2.375871 3.621111 2.354239 2.988160 27 C 6.427491 3.624455 2.346125 2.639982 3.601072 28 C 7.596575 4.077690 1.341832 4.024516 4.605697 29 C 7.833832 3.615441 2.349018 4.937375 5.084698 30 C 6.909907 2.342863 3.606160 4.790533 4.668678 31 C 5.585907 1.356201 4.063619 3.680689 3.659289 32 H 8.025311 6.927672 6.686778 4.764223 3.122741 33 H 6.785085 3.404649 4.804640 4.206847 2.134919 34 H 4.161077 4.787422 5.732198 0.972175 3.181396 35 H 2.842375 2.270592 6.225236 3.355499 4.123206 36 H 2.456183 7.211421 10.626210 6.064424 6.843628 37 H 4.434240 8.667314 11.355523 6.574579 7.217380 38 H 6.781112 10.749769 12.675698 7.977847 8.713808 39 H 7.115227 9.737482 9.805952 5.812650 7.433496 40 H 4.912362 7.368174 8.028617 3.656125 5.614889 41 H 6.574000 4.512184 2.589266 2.239649 3.708520 42 H 8.868342 4.502383 2.591688 5.980165 6.046540 43 H 7.344749 2.553841 4.505051 5.759925 5.404799 44 H 4.135810 2.329991 6.124306 3.358676 2.077348 45 H 3.526237 3.860516 6.737925 2.721041 2.040444 46 H 4.215355 4.656482 5.524646 2.599144 5.152854 47 H 3.474408 4.393275 6.614865 3.929789 5.952884 48 H 4.613706 3.486340 4.917004 3.333124 5.240358 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436383 6.398714 0.000000 9 N 9.100617 11.175364 7.627125 0.000000 10 C 1.319702 1.359451 5.716827 9.863378 0.000000 11 C 2.204624 1.319009 5.631351 11.256473 2.085747 12 C 2.431241 3.600223 3.344631 9.973105 3.468412 13 C 3.306409 4.366738 2.962401 9.985070 4.271135 14 C 4.622082 5.864334 2.476476 10.042621 5.717525 15 C 5.742166 6.868057 3.183291 10.375406 6.750399 16 C 4.726285 6.417828 1.301853 8.886862 5.984804 17 C 6.033288 8.042578 2.304954 7.760771 7.351782 18 C 5.232265 7.346788 1.379421 6.863856 6.534458 19 C 8.173171 10.307359 6.484837 1.159361 9.022225 20 C 5.595417 7.824882 2.463133 5.389186 6.814835 21 C 6.471172 8.728856 3.725667 4.831386 7.652909 22 C 7.183308 9.437115 4.870681 3.508402 8.254175 23 C 7.121588 9.322949 5.081260 2.595483 8.092746 24 C 6.330742 8.476977 4.247759 3.511518 7.298117 25 C 5.517773 7.689124 2.868509 4.834466 6.619264 26 C 4.024362 4.287820 4.429088 11.333663 4.617039 27 C 4.372408 4.324783 5.201067 11.518747 4.693313 28 C 5.442106 4.869223 6.552436 12.836608 5.519282 29 C 6.135275 5.351696 7.218101 13.914613 6.206422 30 C 5.893334 5.317945 6.687393 13.771180 6.148707 31 C 4.906092 4.807184 5.354911 12.545084 5.404221 32 H 2.098215 2.150214 6.342854 9.564030 1.080494 33 H 3.232649 2.146599 6.114361 12.199522 3.145692 34 H 3.202234 4.927486 1.966936 8.146771 4.305327 35 H 5.104493 6.116478 3.317561 10.935906 6.145195 36 H 6.901381 8.940231 3.346977 7.715122 8.209262 37 H 6.826921 9.047427 4.063635 5.635282 8.037847 38 H 7.997679 10.237867 5.828306 3.487443 9.038777 39 H 6.603378 8.626157 4.888798 3.493171 7.444682 40 H 5.139347 7.188699 2.523429 5.649301 6.209888 41 H 4.155205 4.372987 4.953638 10.722329 4.479352 42 H 7.073283 6.061226 8.293278 14.919000 7.018069 43 H 6.690713 6.008191 7.443075 14.676141 6.926331 44 H 3.255770 3.979197 4.044509 10.890328 4.123806 45 H 2.502196 4.191027 2.731022 9.126912 3.740116 46 H 5.628952 6.876452 3.004077 9.653243 6.615558 47 H 6.645647 7.868862 3.484517 10.566692 7.719458 48 H 6.080914 6.860952 4.186639 11.334649 6.941940 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335049 1.553700 0.000000 14 C 4.762291 2.551280 1.564315 0.000000 15 C 5.832531 3.921638 2.558873 1.535388 0.000000 16 C 5.436216 2.965918 2.521943 1.506184 2.487806 17 C 7.210453 4.769480 4.812002 3.916854 4.687004 18 C 6.649005 4.352007 4.261481 3.669976 4.361560 19 C 10.301095 8.900582 8.905043 8.915001 9.277677 20 C 7.345698 5.317517 5.269163 4.933198 5.495963 21 C 8.312663 6.334449 6.497537 6.138743 6.788605 22 C 9.181203 7.409066 7.562001 7.335799 7.902934 23 C 9.185211 7.608988 7.601133 7.532386 7.942882 24 C 8.317233 6.786419 6.583924 6.592435 6.877396 25 C 7.354822 5.599130 5.334710 5.232534 5.566736 26 C 3.216464 2.511382 1.526215 2.538026 3.006610 27 C 3.576536 3.563400 2.531940 3.630148 3.686231 28 C 4.216911 4.698324 3.806015 4.781102 4.692898 29 C 4.543098 5.059322 4.349490 5.134537 5.135807 30 C 4.259461 4.380689 3.848675 4.428382 4.669344 31 C 3.604032 3.107278 2.563102 3.124894 3.632422 32 H 3.128629 4.454070 5.201112 6.624741 7.603789 33 H 1.080631 2.860861 3.519079 4.817728 5.829451 34 H 4.300689 2.633957 1.925155 2.514948 3.107312 35 H 4.893976 2.756400 2.167177 1.092588 2.155764 36 H 8.136140 5.727750 5.871011 4.953766 5.687188 37 H 8.550308 6.477425 6.781736 6.302580 7.069204 38 H 10.008984 8.260478 8.517885 8.265958 8.884874 39 H 8.570490 7.253271 6.931595 7.069107 7.214398 40 H 6.821173 5.133842 4.631712 4.609505 4.785501 41 H 3.857948 3.799345 2.721948 3.871901 3.835828 42 H 5.366752 6.103508 5.432286 6.186894 6.105140 43 H 4.927926 5.063779 4.697641 5.102193 5.382971 44 H 2.751295 1.090912 2.188850 2.817117 4.234472 45 H 3.312676 1.090596 2.180958 2.755732 4.191772 46 H 5.994946 4.213032 2.775182 2.167291 1.091780 47 H 6.796047 4.718853 3.511428 2.173523 1.092623 48 H 5.799542 4.243886 2.822660 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226352 1.365919 0.000000 19 C 7.736844 6.615143 5.704508 0.000000 20 C 3.596087 2.537543 1.474780 4.229832 0.000000 21 C 4.716968 3.036162 2.503731 3.720640 1.399606 22 C 5.972828 4.412454 3.775677 2.454077 2.420640 23 C 6.317490 5.203861 4.268399 1.436123 2.793711 24 C 5.537288 4.937722 3.764166 2.455448 2.420117 25 C 4.154431 3.755273 2.486270 3.722422 1.399142 26 C 3.866665 6.242887 5.754612 10.281925 6.760438 27 C 4.885349 7.247015 6.567747 10.532136 7.383051 28 C 6.141403 8.539980 7.921683 11.870667 8.765024 29 C 6.585695 8.989286 8.557562 12.909186 9.551822 30 C 5.872034 8.206544 7.956218 12.714918 9.086097 31 C 4.524481 6.840037 6.597474 11.468002 7.751221 32 H 6.774315 7.957648 7.052834 8.817717 7.121544 33 H 5.701589 7.617251 7.188095 11.214137 8.035739 34 H 2.487024 4.230355 3.210628 7.090603 3.800892 35 H 2.119611 4.263433 4.327905 9.794814 5.699087 36 H 3.490987 1.079658 2.207286 6.609304 2.937695 37 H 4.822152 2.755151 2.728323 4.586177 2.159833 38 H 6.860841 5.079868 4.649977 2.672745 3.404139 39 H 6.179317 5.874422 4.633320 2.675156 3.403461 40 H 3.774518 4.019699 2.683994 4.596739 2.149218 41 H 4.908749 7.154324 6.300322 9.778815 6.929026 42 H 7.651475 10.057413 9.635886 13.929378 10.624356 43 H 6.513396 8.760466 8.651377 13.601933 9.856085 44 H 3.364955 5.100234 4.956953 9.801696 6.065830 45 H 2.568496 3.917416 3.500290 8.041133 4.420123 46 H 2.772282 4.813604 4.207737 8.592656 5.106713 47 H 2.698926 4.504250 4.415908 9.460099 5.607682 48 H 3.440136 5.718215 5.414472 10.252837 6.540390 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408695 1.386187 0.000000 26 C 8.013329 9.053786 9.017377 7.926565 6.721320 27 C 8.694429 9.601432 9.366923 8.164338 7.084967 28 C 10.077657 10.985419 10.729322 9.507213 8.451367 29 C 10.826226 11.833637 11.705050 10.538862 9.401741 30 C 10.295027 11.402316 11.435759 10.363494 9.137747 31 C 8.936935 10.068052 10.160357 9.137826 7.880398 32 H 7.866680 8.298138 8.033179 7.295551 6.810012 33 H 9.035065 9.989306 10.047192 9.157416 8.112816 34 H 5.114261 5.997733 5.838531 4.730272 3.554181 35 H 6.792622 8.061664 8.388935 7.537094 6.164101 36 H 2.942398 4.260640 5.270329 5.276462 4.277075 37 H 1.084686 2.134245 3.386450 3.871061 3.400015 38 H 2.148073 1.083981 2.155239 3.405048 3.871688 39 H 3.870661 3.405179 2.154723 1.084022 2.148197 40 H 3.393442 3.871321 3.392271 2.143893 1.083593 41 H 8.259328 9.051465 8.684890 7.429758 6.452054 42 H 11.904650 12.901148 12.745070 11.559522 10.443943 43 H 11.017374 12.176815 12.294162 11.268715 10.010359 44 H 7.000542 8.154962 8.480569 7.728944 6.503486 45 H 5.335866 6.428283 6.731679 6.032306 4.856101 46 H 6.466325 7.451918 7.321357 6.158971 4.928259 47 H 6.815226 7.969928 8.110028 7.133850 5.818988 48 H 7.846051 8.947739 8.940599 7.825840 6.543782 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823776 2.428193 1.385287 0.000000 30 C 2.442392 2.786109 2.382127 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393473 1.384084 32 H 5.593574 5.534370 6.330497 7.105621 7.152856 33 H 3.019773 3.469954 3.845122 3.858305 3.447566 34 H 3.197827 3.606703 4.991611 5.875737 5.636248 35 H 2.754173 4.036320 4.995200 5.050246 4.094278 36 H 7.295973 8.321793 9.609463 10.027794 9.200213 37 H 8.305054 9.126346 10.494359 11.127868 10.472500 38 H 10.023823 10.615962 12.000490 12.818256 12.341265 39 H 8.158858 8.213240 9.504311 10.629262 10.594881 40 H 5.918618 6.168129 7.513259 8.512989 8.339963 41 H 2.144865 1.081634 2.146939 3.403004 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163147 43 H 3.409241 3.869080 3.379067 2.163223 1.083492 44 H 2.740182 3.975958 4.909024 4.966069 4.040692 45 H 3.460738 4.470274 5.690246 6.117326 5.424883 46 H 3.333209 3.681690 4.778951 5.486066 5.257818 47 H 4.013781 4.746858 5.674727 6.000400 5.437299 48 H 2.671097 3.207128 3.963400 4.282225 3.889829 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996478 4.159735 0.000000 34 H 4.437078 4.940139 4.869714 0.000000 35 H 2.818407 7.125873 4.747582 3.513627 0.000000 36 H 7.836492 8.765760 8.550639 5.269031 5.208831 37 H 9.093213 8.317899 9.210029 5.642261 6.802825 38 H 10.992897 9.038488 10.823444 7.017089 8.929188 39 H 9.444479 7.353218 9.433108 5.014698 8.076485 40 H 7.139857 6.469282 7.535035 2.781765 5.624286 41 H 3.366510 5.177414 4.032933 3.162786 4.519460 42 H 3.386875 7.870658 4.620447 6.928487 6.058365 43 H 2.134826 7.948883 3.989395 6.558163 4.566265 44 H 2.807686 5.157417 2.724687 3.622854 2.577269 45 H 4.108362 4.585925 3.808689 2.526583 3.065612 46 H 4.264087 7.361908 6.146329 2.675817 3.060785 47 H 4.441092 8.569700 6.762605 3.924961 2.517537 48 H 3.087280 7.838022 5.632247 3.766537 2.474362 36 37 38 39 40 36 H 0.000000 37 H 2.338928 0.000000 38 H 4.728219 2.460340 0.000000 39 H 6.286951 4.955021 4.298849 0.000000 40 H 4.741847 4.295191 4.955271 2.475048 0.000000 41 H 8.230035 8.803052 10.088270 7.376120 5.490777 42 H 11.091921 12.211021 13.890075 11.609678 9.535665 43 H 9.704479 11.110590 13.083666 11.552943 9.254548 44 H 5.990881 6.998190 8.950554 8.256180 6.085183 45 H 4.823637 5.433631 7.239472 6.611010 4.565623 46 H 5.825032 6.905036 8.480429 6.379191 4.037545 47 H 5.396754 7.009145 8.906360 7.543290 5.144462 48 H 6.716255 8.127394 9.939389 8.087580 5.699690 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457460 5.962416 4.521253 0.000000 45 H 4.539025 7.172129 6.078906 1.773606 0.000000 46 H 3.520135 6.447660 6.092944 4.761680 4.400295 47 H 4.914609 6.921840 6.018979 4.921174 4.846919 48 H 3.562731 5.185070 4.589846 4.430097 4.751007 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729435 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990986837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566487321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000026 -0.000007 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2855 2448. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 0.000000537 0.000000080 0.000000450 2 9 -0.000000144 0.000000978 0.000000785 3 9 -0.000000053 0.000001118 0.000000132 4 8 -0.000000024 -0.000000083 0.000000140 5 7 0.000001340 0.000000340 0.000000609 6 7 -0.000000041 0.000000147 0.000000255 7 7 0.000000996 0.000000870 0.000000738 8 7 -0.000000611 0.000000000 -0.000001207 9 7 -0.000000453 -0.000001842 -0.000001453 10 6 0.000000261 -0.000001493 0.000000794 11 6 -0.000000602 -0.000000970 0.000000643 12 6 0.000000159 0.000000058 0.000000353 13 6 0.000000158 0.000000785 0.000000023 14 6 -0.000000352 0.000000477 0.000000008 15 6 0.000000074 0.000000717 -0.000000019 16 6 0.000000849 -0.000000202 -0.000000322 17 6 -0.000000939 -0.000000363 0.000000266 18 6 -0.000000034 0.000000305 -0.000000359 19 6 -0.000000200 -0.000001323 -0.000000403 20 6 -0.000000060 -0.000000756 -0.000000052 21 6 0.000000264 -0.000001226 0.000000045 22 6 -0.000000208 -0.000001178 -0.000000617 23 6 -0.000000374 -0.000001535 -0.000001433 24 6 -0.000000315 -0.000001089 -0.000000960 25 6 0.000000309 -0.000000553 -0.000000387 26 6 0.000000386 0.000000568 0.000000881 27 6 -0.000000094 0.000000796 -0.000000066 28 6 -0.000000779 0.000000817 0.000000466 29 6 0.000000402 0.000001035 0.000000540 30 6 0.000000260 0.000001226 -0.000000135 31 6 0.000000465 0.000000370 0.000000815 32 1 0.000000465 -0.000000512 0.000000494 33 1 0.000000397 0.000000310 0.000000739 34 1 0.000000161 -0.000000074 -0.000000306 35 1 -0.000000348 0.000000332 0.000000340 36 1 -0.000000092 -0.000000318 -0.000000152 37 1 0.000000247 -0.000000895 -0.000000037 38 1 -0.000000108 -0.000001431 -0.000000664 39 1 -0.000000280 -0.000001017 -0.000001051 40 1 -0.000000143 -0.000000498 -0.000000848 41 1 -0.000000331 0.000000509 -0.000000172 42 1 -0.000000193 0.000001249 0.000000572 43 1 0.000000005 0.000001380 0.000000648 44 1 0.000000192 0.000000238 0.000000806 45 1 0.000000367 0.000000328 -0.000000012 46 1 -0.000000658 0.000000658 -0.000000310 47 1 -0.000000550 0.000000707 -0.000000272 48 1 -0.000000312 0.000000959 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000923 RMS 0.000000239 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= 1.55D-10 DEPred=-1.27D-11 R=-1.22D+01 Trust test=-1.22D+01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 ITU= -1 0 0 Eigenvalues --- 0.00000 0.00158 0.00343 0.00394 0.00620 Eigenvalues --- 0.00654 0.00777 0.00825 0.01009 0.01255 Eigenvalues --- 0.01587 0.01607 0.01769 0.01793 0.01880 Eigenvalues --- 0.02049 0.02067 0.02141 0.02149 0.02153 Eigenvalues --- 0.02180 0.02202 0.02216 0.02246 0.02252 Eigenvalues --- 0.02277 0.02312 0.02352 0.02467 0.02473 Eigenvalues --- 0.02565 0.03131 0.03596 0.03682 0.04034 Eigenvalues --- 0.04577 0.04855 0.05033 0.05502 0.05543 Eigenvalues --- 0.05618 0.05840 0.06014 0.06296 0.07409 Eigenvalues --- 0.07793 0.08007 0.08547 0.09088 0.11014 Eigenvalues --- 0.12140 0.12641 0.14242 0.14921 0.15187 Eigenvalues --- 0.15423 0.15521 0.15600 0.15863 0.15874 Eigenvalues --- 0.15967 0.16002 0.16039 0.16092 0.16436 Eigenvalues --- 0.17255 0.18151 0.18807 0.19440 0.19751 Eigenvalues --- 0.20443 0.21138 0.21969 0.22218 0.22509 Eigenvalues --- 0.22909 0.23328 0.23928 0.24184 0.24461 Eigenvalues --- 0.24707 0.24962 0.25237 0.26154 0.27100 Eigenvalues --- 0.28337 0.28664 0.28838 0.29779 0.31347 Eigenvalues --- 0.32054 0.32611 0.33182 0.33599 0.34143 Eigenvalues --- 0.34529 0.34570 0.34811 0.35118 0.35316 Eigenvalues --- 0.35396 0.35427 0.35505 0.35537 0.35612 Eigenvalues --- 0.35733 0.36046 0.36145 0.36271 0.37317 Eigenvalues --- 0.37856 0.38558 0.40476 0.41068 0.42103 Eigenvalues --- 0.43047 0.43227 0.43620 0.43961 0.45163 Eigenvalues --- 0.45543 0.46656 0.46916 0.47520 0.47667 Eigenvalues --- 0.48064 0.48418 0.49097 0.50108 0.51214 Eigenvalues --- 0.51872 0.53290 0.53748 0.54697 0.59709 Eigenvalues --- 0.61551 0.66050 1.26762 Eigenvalue 1 is 2.41D-09 Eigenvector: D75 D76 D73 D74 D45 1 -0.29169 -0.27900 -0.25645 -0.24377 -0.16039 D39 D57 D59 D50 D47 1 -0.14422 -0.14374 -0.13680 -0.13603 -0.13093 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-3.12549021D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08637 0.46757 0.20458 0.09702 0.14445 Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 A85 3.14382 0.00000 0.00000 0.00000 0.00000 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D3 0.00839 0.00000 0.00000 0.00000 0.00000 0.00839 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21050 0.00000 0.00000 0.00000 0.00001 1.21051 D6 -0.90692 0.00000 0.00000 0.00000 0.00000 -0.90691 D7 -3.00544 0.00000 0.00000 0.00000 0.00001 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00845 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07601 0.00000 0.00000 0.00000 0.00000 -3.07602 D13 0.06941 0.00000 0.00000 0.00000 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-1.06740 0.00000 -0.00001 0.00000 0.00000 -1.06741 D52 -2.13561 0.00000 0.00000 0.00001 0.00000 -2.13561 D53 1.04220 0.00000 -0.00001 0.00000 0.00000 1.04219 D54 1.00218 0.00000 0.00001 0.00000 0.00002 1.00220 D55 3.10023 0.00000 0.00001 0.00000 0.00001 3.10025 D56 -1.08983 0.00000 0.00001 0.00000 0.00001 -1.08982 D57 -1.13644 0.00000 0.00001 0.00001 0.00002 -1.13642 D58 0.96162 0.00000 0.00001 0.00000 0.00002 0.96164 D59 3.05474 0.00000 0.00001 0.00001 0.00002 3.05476 D60 3.07974 0.00000 0.00002 0.00000 0.00002 3.07976 D61 -1.10539 0.00000 0.00002 0.00000 0.00002 -1.10537 D62 0.98773 0.00000 0.00002 0.00000 0.00002 0.98775 D63 2.36331 0.00000 -0.00001 0.00000 -0.00001 2.36330 D64 -0.79129 0.00000 -0.00001 0.00000 -0.00001 -0.79130 D65 -1.77244 0.00000 -0.00001 0.00000 -0.00001 -1.77246 D66 1.35614 0.00000 -0.00001 -0.00001 -0.00001 1.35613 D67 0.30345 0.00000 -0.00001 0.00000 -0.00001 0.30343 D68 -2.85115 0.00000 -0.00001 0.00000 -0.00001 -2.85117 D69 -0.01439 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13976 0.00000 0.00001 0.00000 0.00001 3.13977 D71 3.10202 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02702 0.00000 0.00001 0.00000 0.00001 -0.02701 D73 2.82941 0.00000 0.00002 0.00001 0.00002 2.82943 D74 -0.31147 0.00000 0.00001 0.00000 0.00002 -0.31145 D75 -0.32532 0.00000 0.00001 0.00000 0.00001 -0.32531 D76 2.81699 0.00000 0.00000 0.00000 0.00001 2.81700 D77 3.12944 0.00000 -0.00001 0.00000 -0.00001 3.12944 D78 -0.03278 0.00000 -0.00001 0.00000 -0.00001 -0.03279 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13304 0.00000 0.00001 0.00000 0.00001 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 -0.00001 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10458 0.00000 0.00001 0.00000 0.00001 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00001 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.520665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925165 6.666751 2 9 0 -2.032093 10.800163 2.837377 3 9 0 2.387628 9.510121 -0.021470 4 8 0 1.075915 8.398699 4.442609 5 7 0 1.120327 11.153818 5.092957 6 7 0 2.125775 10.890943 5.957531 7 7 0 2.739745 12.499678 4.489663 8 7 0 -0.505159 7.357805 6.483469 9 7 0 3.779318 4.284787 11.994627 10 6 0 3.068367 11.722552 5.555585 11 6 0 1.508224 12.107758 4.225955 12 6 0 -0.107261 10.392684 5.135209 13 6 0 -0.066058 9.168023 4.179965 14 6 0 -1.360496 8.308933 4.362930 15 6 0 -1.357672 7.090945 3.428097 16 6 0 -1.491115 7.853086 5.792522 17 6 0 -2.205362 7.240714 8.035376 18 6 0 -0.886386 7.012516 7.763408 19 6 0 2.993014 4.750013 11.280898 20 6 0 0.113074 6.438024 8.683200 21 6 0 -0.104033 6.415757 10.065686 22 6 0 0.834628 5.860869 10.920553 23 6 0 2.016612 5.324467 10.398237 24 6 0 2.249154 5.351234 9.019385 25 6 0 1.301625 5.904930 8.172555 26 6 0 0.048613 9.657477 2.738918 27 6 0 1.174546 9.344554 1.979861 28 6 0 1.292219 9.826358 0.686051 29 6 0 0.322366 10.622762 0.099409 30 6 0 -0.806479 10.941933 0.845699 31 6 0 -0.921986 10.458232 2.137358 32 1 0 4.026170 11.775201 6.052886 33 1 0 0.868681 12.478494 3.437727 34 1 0 0.945602 7.984824 5.312580 35 1 0 -2.220456 8.939509 4.125040 36 1 0 -2.753213 7.027927 8.941048 37 1 0 -1.004630 6.851785 10.484430 38 1 0 0.662281 5.848850 11.990677 39 1 0 3.167270 4.937627 8.618020 40 1 0 1.476135 5.923238 7.103263 41 1 0 1.956073 8.733253 2.410511 42 1 0 0.450894 10.982977 -0.913997 43 1 0 -1.596990 11.561112 0.438679 44 1 0 -0.943549 11.046108 4.882725 45 1 0 -0.223668 10.055666 6.165873 46 1 0 -0.469840 6.482160 3.610082 47 1 0 -2.246582 6.478269 3.596302 48 1 0 -1.352082 7.411009 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657313 4.243056 4.783707 0.000000 5 N 5.457429 3.892360 5.519525 2.831184 0.000000 6 N 5.954385 5.199180 6.141962 3.099754 1.351858 7 N 7.647140 5.328118 5.423261 4.425898 2.190393 8 N 2.553919 5.241693 7.437400 2.783589 4.357228 9 N 9.351045 12.652188 13.176779 9.014745 10.093902 10 C 7.234677 5.852704 6.038361 4.031945 2.081429 11 C 6.608490 4.021417 5.055857 3.740447 1.346164 12 C 4.090946 3.025071 5.796096 2.419830 1.445020 13 C 4.033548 2.886472 4.877465 1.401765 2.486854 14 C 2.846979 2.997429 5.891880 2.439366 3.844579 15 C 3.720810 3.816032 5.637304 2.943094 5.041743 16 C 1.735411 4.208421 7.182821 2.951203 4.266597 17 C 1.718989 6.302293 9.547698 5.001568 5.918650 18 C 2.540569 6.318600 8.806902 4.098760 5.320581 19 C 8.194542 11.539024 12.278789 7.984383 9.099796 20 C 3.987161 7.602871 9.506980 4.770107 6.011914 21 C 4.706512 8.671153 10.841318 6.078102 6.976841 22 C 6.080502 9.897094 11.638588 6.961505 7.877678 23 C 6.763048 10.175552 11.235108 6.767962 7.932884 24 C 6.292304 9.286395 9.952517 5.622314 7.096553 25 C 4.975341 7.971268 9.017696 4.492474 6.088318 26 C 5.258600 2.375871 3.621111 2.354239 2.988161 27 C 6.427489 3.624454 2.346125 2.639981 3.601075 28 C 7.596573 4.077689 1.341832 4.024516 4.605705 29 C 7.833829 3.615441 2.349018 4.937375 5.084710 30 C 6.909904 2.342863 3.606159 4.790533 4.668690 31 C 5.585905 1.356201 4.063618 3.680689 3.659296 32 H 8.025290 6.927680 6.686794 4.764216 3.122740 33 H 6.785079 3.404659 4.804631 4.206835 2.134919 34 H 4.161075 4.787425 5.732195 0.972174 3.181397 35 H 2.842374 2.270593 6.225238 3.355502 4.123210 36 H 2.456181 7.211421 10.626207 6.064420 6.843617 37 H 4.434251 8.667340 11.355532 6.574588 7.217403 38 H 6.781115 10.749794 12.675702 7.977854 8.713842 39 H 7.115224 9.737481 9.805933 5.812644 7.433510 40 H 4.912359 7.368164 8.028597 3.656112 5.614881 41 H 6.573998 4.512183 2.589265 2.239649 3.708520 42 H 8.868339 4.502383 2.591688 5.980165 6.046555 43 H 7.344747 2.553842 4.505050 5.759925 5.404813 44 H 4.135805 2.329993 6.124307 3.358678 2.077350 45 H 3.526222 3.860513 6.737930 2.721047 2.040443 46 H 4.215349 4.656486 5.524657 2.599150 5.152857 47 H 3.474423 4.393261 6.614855 3.929793 5.952882 48 H 4.613719 3.486339 4.916986 3.333112 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436382 6.398713 0.000000 9 N 9.100660 11.175403 7.627125 0.000000 10 C 1.319702 1.359451 5.716824 9.863420 0.000000 11 C 2.204624 1.319010 5.631352 11.256509 2.085748 12 C 2.431240 3.600222 3.344640 9.973140 3.468412 13 C 3.306407 4.366734 2.962403 9.985081 4.271132 14 C 4.622079 5.864332 2.476476 10.042621 5.717521 15 C 5.742162 6.868053 3.183284 10.375385 6.750394 16 C 4.726277 6.417822 1.301853 8.886863 5.984796 17 C 6.033271 8.042566 2.304954 7.760771 7.351765 18 C 5.232256 7.346781 1.379421 6.863856 6.534447 19 C 8.173210 10.307392 6.484837 1.159361 9.022261 20 C 5.595420 7.824884 2.463133 5.389186 6.814835 21 C 6.471187 8.728872 3.725672 4.831383 7.652921 22 C 7.183334 9.437140 4.870684 3.508399 8.254199 23 C 7.121617 9.322973 5.081259 2.595482 8.092772 24 C 6.330762 8.476988 4.247757 3.511520 7.298131 25 C 5.517778 7.689121 2.868505 4.834466 6.619262 26 C 4.024365 4.287821 4.429088 11.333672 4.617041 27 C 4.372416 4.324785 5.201065 11.518751 4.693318 28 C 5.442119 4.869234 6.552433 12.836610 5.519295 29 C 6.135291 5.351716 7.218099 13.914619 6.206441 30 C 5.893347 5.317964 6.687393 13.771191 6.148725 31 C 4.906100 4.807194 5.354912 12.545096 5.404230 32 H 2.098214 2.150215 6.342848 9.564074 1.080494 33 H 3.232649 2.146601 6.114363 12.199556 3.145693 34 H 3.202233 4.927479 1.966937 8.146776 4.305322 35 H 5.104493 6.116482 3.317563 10.935910 6.145197 36 H 6.901362 8.940217 3.346978 7.715123 8.209242 37 H 6.826935 9.047446 4.063645 5.635276 8.037859 38 H 7.997710 10.237900 5.828310 3.487439 9.038808 39 H 6.603399 8.626165 4.888794 3.493176 7.444696 40 H 5.139340 7.188684 2.523421 5.649302 6.209875 41 H 4.155211 4.372983 4.953636 10.722330 4.479353 42 H 7.073302 6.061251 8.293276 14.919006 7.018093 43 H 6.690728 6.008215 7.443075 14.676155 6.926352 44 H 3.255770 3.979199 4.044521 10.890366 4.123807 45 H 2.502195 4.191026 2.731036 9.126956 3.740114 46 H 5.628952 6.876454 3.004057 9.653206 6.615557 47 H 6.645645 7.868858 3.484519 10.566678 7.719454 48 H 6.080904 6.860940 4.186630 11.334621 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335044 1.553700 0.000000 14 C 4.762288 2.551280 1.564315 0.000000 15 C 5.832525 3.921638 2.558873 1.535388 0.000000 16 C 5.436211 2.965918 2.521941 1.506184 2.487805 17 C 7.210445 4.769477 4.811999 3.916855 4.687007 18 C 6.649001 4.352011 4.261480 3.669977 4.361558 19 C 10.301128 8.900614 8.905054 8.915002 9.277657 20 C 7.345703 5.317530 5.269166 4.933199 5.495954 21 C 8.312683 6.334474 6.497547 6.138749 6.788599 22 C 9.181230 7.409096 7.562012 7.335804 7.902922 23 C 9.185235 7.609016 7.601141 7.532385 7.942864 24 C 8.317245 6.786437 6.583925 6.592430 6.877376 25 C 7.354821 5.599139 5.334707 5.232529 5.566720 26 C 3.216460 2.511382 1.526215 2.538026 3.006609 27 C 3.576531 3.563402 2.531940 3.630147 3.686228 28 C 4.216914 4.698327 3.806016 4.781099 4.692891 29 C 4.543110 5.059327 4.349491 5.134533 5.135798 30 C 4.259475 4.380693 3.848676 4.428378 4.669337 31 C 3.604038 3.107280 2.563103 3.124892 3.632417 32 H 3.128630 4.454069 5.201109 6.624736 7.603784 33 H 1.080631 2.860859 3.519072 4.817724 5.829445 34 H 4.300684 2.633965 1.925158 2.514950 3.107309 35 H 4.893980 2.756402 2.167180 1.092588 2.155764 36 H 8.136131 5.727745 5.871008 4.953767 5.687191 37 H 8.550332 6.477453 6.781751 6.302594 7.069206 38 H 10.009019 8.260513 8.517900 8.265965 8.884863 39 H 8.570498 7.253287 6.931594 7.069099 7.214373 40 H 6.821159 5.133841 4.631701 4.609495 4.785483 41 H 3.857939 3.799347 2.721949 3.871901 3.835826 42 H 5.366767 6.103514 5.432288 6.186889 6.105129 43 H 4.927944 5.063784 4.697643 5.102189 5.382962 44 H 2.751297 1.090912 2.188851 2.817119 4.234473 45 H 3.312674 1.090596 2.180959 2.755732 4.191773 46 H 5.994946 4.213036 2.775188 2.167290 1.091779 47 H 6.796041 4.718853 3.511428 2.173522 1.092623 48 H 5.799529 4.243882 2.822653 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736844 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716974 3.036164 2.503733 3.720638 1.399606 22 C 5.972831 4.412455 3.775678 2.454074 2.420640 23 C 6.317489 5.203861 4.268399 1.436123 2.793710 24 C 5.537285 4.937724 3.764167 2.455450 2.420118 25 C 4.154427 3.755275 2.486270 3.722423 1.399143 26 C 3.866664 6.242885 5.754611 10.281933 6.760439 27 C 4.885347 7.247013 6.567744 10.532138 7.383049 28 C 6.141400 8.539977 7.921680 11.870669 8.765021 29 C 6.585692 8.989284 8.557560 12.909192 9.551822 30 C 5.872032 8.206543 7.956218 12.714928 9.086099 31 C 4.524480 6.840036 6.597474 11.468013 7.751224 32 H 6.774305 7.957627 7.052819 8.817754 7.121540 33 H 5.701587 7.617247 7.188094 11.214167 8.035745 34 H 2.487024 4.230354 3.210626 7.090608 3.800891 35 H 2.119611 4.263433 4.327906 9.794818 5.699089 36 H 3.490988 1.079658 2.207287 6.609305 2.937698 37 H 4.822165 2.755156 2.728328 4.586171 2.159835 38 H 6.860846 5.079869 4.649978 2.672741 3.404139 39 H 6.179312 5.874424 4.633320 2.675161 3.403463 40 H 3.774510 4.019701 2.683994 4.596740 2.149219 41 H 4.908747 7.154322 6.300319 9.778815 6.929023 42 H 7.651471 10.057411 9.635883 13.929382 10.624355 43 H 6.513393 8.760466 8.651377 13.601945 9.856088 44 H 3.364959 5.100236 4.956961 9.801732 6.065847 45 H 2.568496 3.917411 3.500297 8.041175 4.420143 46 H 2.772271 4.813592 4.207720 8.592620 5.106689 47 H 2.698932 4.504264 4.415917 9.460087 5.607684 48 H 3.440136 5.718221 5.414469 10.252812 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013338 9.053796 9.017381 7.926562 6.721314 27 C 8.694434 9.601437 9.366922 8.164331 7.084958 28 C 10.077662 10.985424 10.729321 9.507204 8.451356 29 C 10.826235 11.833646 11.705052 10.538856 9.401731 30 C 10.295040 11.402330 11.435766 10.363491 9.137741 31 C 8.936948 10.068066 10.160365 9.137826 7.880394 32 H 7.866687 8.298159 8.033203 7.295564 6.810008 33 H 9.035086 9.989334 10.047215 9.157426 8.112815 34 H 5.114266 5.997738 5.838533 4.730269 3.554176 35 H 6.792632 8.061673 8.388938 7.537092 6.164098 36 H 2.942400 4.260642 5.270332 5.276467 4.277080 37 H 1.084685 2.134242 3.386448 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870663 3.405181 2.154724 1.084022 2.148197 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259330 9.051467 8.684887 7.429749 6.452043 42 H 11.904658 12.901156 12.745071 11.559514 10.443933 43 H 11.017389 12.176831 12.294171 11.268714 10.010354 44 H 7.000572 8.154997 8.480601 7.728965 6.503498 45 H 5.335897 6.428320 6.731716 6.032335 4.856120 46 H 6.466301 7.451888 7.321322 6.158936 4.928229 47 H 6.815229 7.969924 8.110018 7.133840 5.818984 48 H 7.846044 8.947725 8.940575 7.825812 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393473 1.384085 32 H 5.593577 5.534378 6.330513 7.105643 7.152875 33 H 3.019765 3.469943 3.845117 3.858311 3.447577 34 H 3.197827 3.606702 4.991609 5.875737 5.636249 35 H 2.754177 4.036323 4.995201 5.050246 4.094278 36 H 7.295971 8.321790 9.609460 10.027791 9.200212 37 H 8.305070 9.126358 10.494371 11.127885 10.472521 38 H 10.023836 10.615970 12.000499 12.818269 12.341284 39 H 8.158851 8.213228 9.504296 10.629250 10.594873 40 H 5.918604 6.168112 7.513240 8.512970 8.339948 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379067 2.163223 1.083493 44 H 2.740181 3.975958 4.909025 4.966072 4.040696 45 H 3.460739 4.470278 5.690250 6.117330 5.424886 46 H 3.333220 3.681702 4.778961 5.486072 5.257824 47 H 4.013776 4.746851 5.674714 6.000381 5.437280 48 H 2.671089 3.207112 3.963382 4.282208 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445930 0.000000 33 H 2.996482 4.159737 0.000000 34 H 4.437079 4.940132 4.869708 0.000000 35 H 2.818408 7.125874 4.747587 3.513631 0.000000 36 H 7.836491 8.765736 8.550634 5.269029 5.208830 37 H 9.093234 8.317905 9.210058 5.642270 6.802842 38 H 10.992917 9.038515 10.823481 7.017096 8.929199 39 H 9.444473 7.353233 9.433112 5.014693 8.076480 40 H 7.139844 6.469268 7.535020 2.781752 5.624277 41 H 3.366510 5.177417 4.032917 3.162784 4.519463 42 H 3.386875 7.870685 4.620457 6.928486 6.058364 43 H 2.134826 7.948905 3.989413 6.558164 4.566264 44 H 2.807687 5.157418 2.724689 3.622862 2.577274 45 H 4.108362 4.585923 3.808687 2.526597 3.065611 46 H 4.264094 7.361907 6.146329 2.675813 3.060785 47 H 4.441079 8.569697 6.762596 3.924966 2.517528 48 H 3.087273 7.838008 5.632235 3.766524 2.474369 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728219 2.460336 0.000000 39 H 6.286957 4.955022 4.298851 0.000000 40 H 4.741853 4.295193 4.955271 2.475047 0.000000 41 H 8.230032 8.803059 10.088274 7.376106 5.490760 42 H 11.091918 12.211037 13.890089 11.609664 9.535646 43 H 9.704478 11.110614 13.083689 11.552936 9.254534 44 H 5.990881 6.998226 8.950596 8.256198 6.085183 45 H 4.823629 5.433663 7.239514 6.611037 4.565632 46 H 5.825020 6.905019 8.480399 6.379153 4.037515 47 H 5.396768 7.009155 8.906356 7.543276 5.144458 48 H 6.716262 8.127398 9.939376 8.087545 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457460 5.962420 4.521257 0.000000 45 H 4.539030 7.172134 6.078908 1.773604 0.000000 46 H 3.520148 6.447665 6.092947 4.761685 4.400297 47 H 4.914607 6.921819 6.018957 4.921172 4.846921 48 H 3.562714 5.185052 4.589837 4.430097 4.751004 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988315878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563816301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000032 0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3276 3017. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1111 588. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000396 0.000000234 0.000000271 2 9 0.000000166 0.000000991 0.000000702 3 9 -0.000000177 0.000000924 0.000000078 4 8 -0.000000016 0.000000221 -0.000000287 5 7 0.000000676 0.000000753 -0.000000034 6 7 0.000000500 -0.000000813 0.000000872 7 7 0.000000189 -0.000000061 0.000000184 8 7 0.000000036 0.000000303 -0.000000596 9 7 -0.000000442 -0.000001710 -0.000001220 10 6 0.000000017 -0.000000520 0.000000430 11 6 0.000000727 0.000000281 0.000001381 12 6 0.000000199 -0.000000583 0.000000227 13 6 -0.000000145 0.000000734 -0.000000096 14 6 0.000000002 0.000000190 0.000000317 15 6 -0.000000063 0.000000677 0.000000023 16 6 -0.000000017 -0.000000144 -0.000000108 17 6 -0.000000295 -0.000000312 -0.000000300 18 6 -0.000000247 -0.000000480 -0.000000050 19 6 0.000000424 -0.000001767 -0.000000860 20 6 0.000000093 -0.000000814 -0.000000410 21 6 0.000000056 -0.000000921 -0.000000694 22 6 0.000000230 -0.000001295 -0.000000822 23 6 -0.000000588 -0.000001118 -0.000000780 24 6 -0.000000316 -0.000001000 -0.000000603 25 6 -0.000000461 -0.000000705 -0.000000433 26 6 -0.000000016 0.000000389 0.000000532 27 6 0.000000053 0.000000621 -0.000000081 28 6 -0.000000494 0.000000960 0.000000366 29 6 0.000000320 0.000001203 0.000000512 30 6 0.000000227 0.000001126 0.000000394 31 6 -0.000000080 0.000000749 0.000000619 32 1 0.000000468 -0.000000569 0.000000443 33 1 0.000000503 0.000000370 0.000000925 34 1 -0.000000248 0.000000006 0.000000015 35 1 -0.000000041 0.000000615 0.000000274 36 1 -0.000000020 -0.000000380 0.000000012 37 1 -0.000000098 -0.000000795 -0.000000274 38 1 0.000000059 -0.000001395 -0.000000630 39 1 -0.000000352 -0.000001036 -0.000000909 40 1 -0.000000290 -0.000000495 -0.000000725 41 1 -0.000000186 0.000000407 -0.000000064 42 1 -0.000000078 0.000001336 0.000000621 43 1 0.000000111 0.000001362 0.000000745 44 1 0.000000240 0.000000462 0.000000498 45 1 0.000000420 -0.000000115 0.000000509 46 1 -0.000000569 0.000000587 -0.000000516 47 1 -0.000000521 0.000000601 -0.000000278 48 1 -0.000000350 0.000000921 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001767 RMS 0.000000603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000600 RMS 0.000000161 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 7.73D-12 DEPred=-5.52D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 ITU= 0 -1 0 0 Eigenvalues --- 0.00000 0.00041 0.00199 0.00343 0.00555 Eigenvalues --- 0.00673 0.00786 0.00816 0.01078 0.01200 Eigenvalues --- 0.01702 0.01790 0.01799 0.01878 0.01912 Eigenvalues --- 0.02003 0.02110 0.02112 0.02145 0.02172 Eigenvalues --- 0.02176 0.02200 0.02220 0.02234 0.02251 Eigenvalues --- 0.02262 0.02307 0.02365 0.02437 0.02539 Eigenvalues --- 0.02744 0.03080 0.03455 0.03894 0.04267 Eigenvalues --- 0.04652 0.04727 0.04844 0.05442 0.05569 Eigenvalues --- 0.05787 0.05900 0.05959 0.06682 0.07363 Eigenvalues --- 0.07786 0.08238 0.08823 0.09359 0.11482 Eigenvalues --- 0.11818 0.12349 0.14306 0.14630 0.15071 Eigenvalues --- 0.15498 0.15617 0.15812 0.15919 0.15968 Eigenvalues --- 0.15995 0.15997 0.16068 0.16170 0.16809 Eigenvalues --- 0.17504 0.18113 0.18657 0.19361 0.20415 Eigenvalues --- 0.20851 0.21288 0.21966 0.22549 0.22854 Eigenvalues --- 0.23049 0.23421 0.23837 0.24452 0.24636 Eigenvalues --- 0.25051 0.25164 0.25479 0.26666 0.26707 Eigenvalues --- 0.27476 0.28772 0.29523 0.29838 0.31305 Eigenvalues --- 0.31449 0.31922 0.32825 0.33435 0.34088 Eigenvalues --- 0.34440 0.34575 0.34615 0.34876 0.35209 Eigenvalues --- 0.35385 0.35452 0.35500 0.35557 0.35648 Eigenvalues --- 0.35835 0.36031 0.36424 0.36768 0.37317 Eigenvalues --- 0.38023 0.38474 0.39137 0.41197 0.42233 Eigenvalues --- 0.42449 0.43015 0.43719 0.44876 0.45174 Eigenvalues --- 0.46113 0.46469 0.47308 0.47700 0.48119 Eigenvalues --- 0.48209 0.49837 0.50583 0.51287 0.52020 Eigenvalues --- 0.52895 0.53088 0.53562 0.55708 0.59695 Eigenvalues --- 0.61160 0.65159 1.26505 Eigenvalue 1 is 9.67D-09 Eigenvector: D94 D93 D57 D91 D60 1 0.21379 0.19669 0.17796 -0.17013 0.16676 D54 D89 D59 D68 D7 1 0.16374 -0.15981 0.15567 0.15461 -0.14615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-1.56265450D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.06082 0.06000 1.00561 0.00837 -0.01316 Iteration 1 RMS(Cart)= 0.00011833 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53569 0.00000 0.00000 0.00001 0.00001 2.53571 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00003 0.00003 2.55468 R8 2.54388 0.00000 0.00000 -0.00002 -0.00002 2.54386 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00002 2.56901 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46015 0.00000 0.00000 -0.00001 -0.00001 2.46013 R14 2.60673 0.00000 0.00000 0.00002 0.00002 2.60675 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R17 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04207 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00002 0.00001 2.88414 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 -0.00002 -0.00002 2.84625 R25 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R26 2.06316 0.00000 0.00000 0.00001 0.00000 2.06317 R27 2.06476 0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00005 -0.00005 2.71383 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00001 0.00001 2.04976 R37 2.64401 0.00000 0.00000 -0.00003 -0.00003 2.64399 R38 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04841 R39 2.64293 0.00000 0.00000 -0.00003 -0.00003 2.64290 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04849 R42 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 -0.00001 -0.00001 2.61842 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00002 -0.00002 2.61780 R48 2.62741 0.00000 0.00000 -0.00001 -0.00001 2.62739 R49 2.04690 0.00000 0.00000 -0.00001 -0.00001 2.04689 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00002 0.00002 1.56227 A2 1.86723 0.00000 0.00000 0.00004 0.00004 1.86728 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10681 0.00000 0.00000 -0.00002 -0.00002 2.10679 A5 2.26125 0.00000 0.00000 0.00000 0.00001 2.26125 A6 1.78636 0.00000 0.00000 -0.00001 -0.00001 1.78635 A7 1.78503 0.00000 0.00000 0.00001 0.00001 1.78505 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00001 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00001 0.00001 2.14406 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 0.00003 0.00003 1.95487 A16 1.90602 0.00000 0.00000 -0.00001 -0.00001 1.90601 A17 1.85572 0.00000 0.00000 -0.00002 -0.00002 1.85570 A18 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92853 A19 1.91802 0.00000 0.00000 0.00004 0.00004 1.91805 A20 1.89863 0.00000 0.00000 -0.00003 -0.00003 1.89860 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 -0.00003 -0.00003 1.92920 A23 1.86681 0.00000 0.00000 0.00001 0.00001 1.86682 A24 1.91667 0.00000 0.00000 0.00003 0.00003 1.91670 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A27 1.94219 0.00000 0.00000 -0.00002 -0.00002 1.94217 A28 1.92728 0.00000 0.00000 0.00001 0.00001 1.92729 A29 1.88481 0.00000 0.00000 0.00002 0.00002 1.88483 A30 1.91556 0.00000 0.00000 0.00002 0.00002 1.91557 A31 1.90362 0.00000 0.00000 -0.00002 -0.00002 1.90360 A32 1.88922 0.00000 0.00000 -0.00001 -0.00001 1.88922 A33 1.92021 0.00000 0.00000 0.00003 0.00003 1.92023 A34 1.92793 0.00000 0.00000 0.00001 0.00001 1.92794 A35 1.92804 0.00000 0.00000 -0.00002 -0.00003 1.92801 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89503 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 -0.00002 -0.00002 1.98438 A40 2.14171 0.00000 0.00000 0.00001 0.00001 2.14172 A41 2.15702 0.00000 0.00000 0.00000 0.00001 2.15702 A42 1.92615 0.00000 0.00000 -0.00002 -0.00002 1.92613 A43 2.11201 0.00000 0.00000 0.00004 0.00004 2.11205 A44 2.24476 0.00000 0.00000 -0.00002 -0.00002 2.24474 A45 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A46 2.08164 0.00000 0.00000 0.00002 0.00002 2.08167 A47 2.20844 0.00000 0.00000 -0.00003 -0.00003 2.20841 A48 2.11428 0.00000 0.00000 0.00001 0.00001 2.11429 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 -0.00001 -0.00001 2.10681 A52 2.09870 0.00000 0.00000 -0.00001 -0.00002 2.09869 A53 2.07748 0.00000 0.00000 0.00002 0.00002 2.07751 A54 2.08923 0.00000 0.00000 0.00001 0.00001 2.08923 A55 2.10113 0.00000 0.00000 -0.00002 -0.00002 2.10111 A56 2.09278 0.00000 0.00000 0.00001 0.00001 2.09279 A57 2.09240 0.00000 0.00000 0.00004 0.00004 2.09244 A58 2.09504 0.00000 0.00000 -0.00004 -0.00004 2.09499 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00001 0.00001 2.09012 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 -0.00001 -0.00001 2.10034 A63 2.10586 0.00000 0.00000 -0.00001 -0.00002 2.10584 A64 2.08349 0.00000 0.00000 -0.00002 -0.00002 2.08347 A65 2.09383 0.00000 0.00000 0.00003 0.00004 2.09386 A66 2.09788 0.00000 0.00000 0.00001 0.00001 2.09789 A67 2.14016 0.00000 0.00000 -0.00001 -0.00001 2.14015 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 -0.00001 -0.00001 2.09342 A70 2.08730 0.00000 0.00000 -0.00001 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00001 2.10242 A72 2.07114 0.00000 0.00000 -0.00001 -0.00001 2.07113 A73 2.07571 0.00000 0.00000 -0.00001 -0.00001 2.07571 A74 2.13633 0.00000 0.00000 0.00002 0.00002 2.13635 A75 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A77 2.12021 0.00000 0.00000 0.00001 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0.30343 0.00000 0.00000 0.00000 0.00000 0.30343 D68 -2.85117 0.00000 0.00000 -0.00010 -0.00010 -2.85127 D69 -0.01440 0.00000 0.00000 -0.00004 -0.00003 -0.01443 D70 3.13977 0.00000 0.00000 -0.00003 -0.00003 3.13974 D71 3.10201 0.00000 0.00000 0.00001 0.00001 3.10202 D72 -0.02701 0.00000 0.00000 0.00002 0.00002 -0.02699 D73 2.82943 0.00000 0.00000 0.00004 0.00004 2.82947 D74 -0.31145 0.00000 0.00000 0.00005 0.00005 -0.31140 D75 -0.32531 0.00000 0.00000 0.00003 0.00003 -0.32528 D76 2.81700 0.00000 0.00000 0.00005 0.00005 2.81705 D77 3.12944 0.00000 0.00000 -0.00005 -0.00005 3.12939 D78 -0.03279 0.00000 0.00000 -0.00004 -0.00004 -0.03282 D79 -0.01286 0.00000 0.00000 -0.00007 -0.00007 -0.01293 D80 3.10810 0.00000 0.00000 -0.00005 -0.00005 3.10805 D81 -3.13303 0.00000 0.00000 0.00003 0.00003 -3.13300 D82 0.00338 0.00000 0.00000 0.00008 0.00008 0.00346 D83 0.00926 0.00000 0.00000 0.00004 0.00004 0.00931 D84 -3.13751 0.00000 0.00000 0.00009 0.00009 -3.13742 D85 0.00728 0.00000 0.00000 0.00003 0.00003 0.00732 D86 3.13869 0.00000 0.00000 0.00003 0.00003 3.13872 D87 -3.11393 0.00000 0.00000 0.00002 0.00002 -3.11391 D88 0.01748 0.00000 0.00000 0.00001 0.00001 0.01749 D89 3.14011 0.00000 0.00000 0.00011 0.00010 3.14021 D90 0.00201 0.00000 0.00000 0.00002 0.00002 0.00203 D91 0.00865 0.00000 0.00000 0.00011 0.00011 0.00876 D92 -3.12944 0.00000 0.00000 0.00003 0.00003 -3.12942 D93 3.13954 0.00000 0.00000 -0.00013 -0.00013 3.13941 D94 0.00019 0.00000 0.00000 -0.00014 -0.00014 0.00005 D95 -0.00556 0.00000 0.00000 -0.00004 -0.00005 -0.00560 D96 3.13828 0.00000 0.00000 -0.00006 -0.00006 3.13822 D97 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D98 -3.13653 0.00000 0.00000 -0.00004 -0.00004 -3.13657 D99 3.13919 0.00000 0.00000 0.00002 0.00002 3.13921 D100 0.00281 0.00000 0.00000 -0.00003 -0.00003 0.00278 D101 -3.10663 0.00000 0.00000 0.00004 0.00005 -3.10658 D102 0.02493 0.00000 0.00000 0.00004 0.00004 0.02497 D103 0.00069 0.00000 0.00000 0.00006 0.00006 0.00075 D104 3.13225 0.00000 0.00000 0.00005 0.00005 3.13230 D105 -0.02620 0.00000 0.00000 -0.00003 -0.00004 -0.02623 D106 3.10459 0.00000 0.00000 -0.00004 -0.00004 3.10455 D107 -3.13262 0.00000 0.00000 -0.00005 -0.00005 -3.13267 D108 -0.00184 0.00000 0.00000 -0.00005 -0.00005 -0.00189 D109 3.14068 0.00000 0.00000 0.00002 0.00002 3.14070 D110 0.00094 0.00000 0.00000 -0.00002 -0.00002 0.00092 D111 0.00921 0.00000 0.00000 0.00002 0.00002 0.00923 D112 -3.13053 0.00000 0.00000 -0.00001 -0.00001 -3.13054 D113 -3.14120 0.00000 0.00000 -0.00007 -0.00007 -3.14127 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 -0.00004 -0.00004 -0.00150 D116 3.13865 0.00000 0.00000 0.00003 0.00003 3.13868 D117 0.00034 0.00000 0.00000 0.00004 0.00004 0.00038 D118 3.14133 0.00000 0.00000 0.00005 0.00005 3.14138 D119 -3.13976 0.00000 0.00000 -0.00003 -0.00002 -3.13978 D120 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00122 D121 3.13231 0.00000 -0.00001 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000673 0.000006 NO RMS Displacement 0.000118 0.000004 NO Predicted change in Energy=-7.439692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988472 7.925121 6.666758 2 9 0 -2.032111 10.800114 2.837423 3 9 0 2.387558 9.510142 -0.021523 4 8 0 1.075946 8.398687 4.442613 5 7 0 1.120353 11.153900 5.092881 6 7 0 2.125893 10.891032 5.957379 7 7 0 2.739681 12.499772 4.489437 8 7 0 -0.505143 7.357758 6.483474 9 7 0 3.779151 4.284477 11.994608 10 6 0 3.068439 11.722638 5.555322 11 6 0 1.508141 12.107847 4.225856 12 6 0 -0.107191 10.392691 5.135218 13 6 0 -0.066024 9.168031 4.179982 14 6 0 -1.360446 8.308924 4.362953 15 6 0 -1.357582 7.090944 3.428111 16 6 0 -1.491071 7.853092 5.792537 17 6 0 -2.205359 7.240654 8.035392 18 6 0 -0.886376 7.012478 7.763426 19 6 0 2.992848 4.749821 11.280952 20 6 0 0.113062 6.438009 8.683257 21 6 0 -0.104094 6.415723 10.065735 22 6 0 0.834529 5.860801 10.920617 23 6 0 2.016528 5.324428 10.398343 24 6 0 2.249146 5.351274 9.019522 25 6 0 1.301657 5.904972 8.172650 26 6 0 0.048620 9.657479 2.738923 27 6 0 1.174528 9.344553 1.979828 28 6 0 1.292177 9.826404 0.686041 29 6 0 0.322339 10.622838 0.099438 30 6 0 -0.806506 10.941964 0.845736 31 6 0 -0.921998 10.458225 2.137386 32 1 0 4.026296 11.775307 6.052530 33 1 0 0.868535 12.478574 3.437694 34 1 0 0.945641 7.984736 5.312547 35 1 0 -2.220420 8.939459 4.125051 36 1 0 -2.753185 7.027867 8.941081 37 1 0 -1.004712 6.851755 10.484439 38 1 0 0.662121 5.848750 11.990724 39 1 0 3.167304 4.937733 8.618198 40 1 0 1.476225 5.923385 7.103364 41 1 0 1.956045 8.733216 2.410445 42 1 0 0.450853 10.983058 -0.913965 43 1 0 -1.597044 11.561126 0.438744 44 1 0 -0.943529 11.046076 4.882800 45 1 0 -0.223514 10.055713 6.165910 46 1 0 -0.469688 6.482218 3.610004 47 1 0 -2.246431 6.478196 3.596353 48 1 0 -1.352084 7.411045 2.383766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883034 0.000000 3 F 8.726230 5.419509 0.000000 4 O 4.657314 4.243054 4.783741 0.000000 5 N 5.457522 3.892336 5.519500 2.831257 0.000000 6 N 5.954542 5.199172 6.141872 3.099788 1.351876 7 N 7.647215 5.328038 5.423158 4.425958 2.190375 8 N 2.553902 5.241674 7.437437 2.783611 4.357371 9 N 9.350988 12.652207 13.176931 9.014802 10.094158 10 C 7.234818 5.852660 6.038206 4.031972 2.081431 11 C 6.608534 4.021355 5.055855 3.740540 1.346152 12 C 4.091002 3.025091 5.796089 2.419828 1.445024 13 C 4.033557 2.886461 4.877474 1.401771 2.486876 14 C 2.846979 2.997400 5.891867 2.439346 3.844613 15 C 3.720819 3.815999 5.637248 2.943037 5.041749 16 C 1.735414 4.208368 7.182818 2.951193 4.266660 17 C 1.718988 6.302274 9.547741 5.001606 5.918803 18 C 2.540551 6.318576 8.806952 4.098790 5.320728 19 C 8.194480 11.539041 12.278965 7.984461 9.100039 20 C 3.987139 7.602862 9.507078 4.770164 6.012077 21 C 4.706480 8.671138 10.841427 6.078169 6.977025 22 C 6.080465 9.897094 11.638729 6.961586 7.877887 23 C 6.763013 10.175566 11.235278 6.768048 7.933083 24 C 6.292283 9.286408 9.952680 5.622385 7.096700 25 C 4.975331 7.971266 9.017810 4.492520 6.088439 26 C 5.258601 2.375870 3.621105 2.354255 2.988144 27 C 6.427493 3.624454 2.346117 2.640018 3.601079 28 C 7.596566 4.077677 1.341838 4.024546 4.605650 29 C 7.833827 3.615443 2.349011 4.937403 5.084617 30 C 6.909893 2.342872 3.606147 4.790554 4.668613 31 C 5.585887 1.356205 4.063608 3.680699 3.659250 32 H 8.025470 6.927641 6.686595 4.764237 3.122752 33 H 6.785079 3.404600 4.804706 4.206942 2.134905 34 H 4.161092 4.787443 5.732216 0.972173 3.181569 35 H 2.842369 2.270569 6.225209 3.355490 4.123252 36 H 2.456211 7.211411 10.626251 6.064455 6.843763 37 H 4.434197 8.667292 11.355604 6.574632 7.217565 38 H 6.781058 10.749782 12.675844 7.977932 8.714060 39 H 7.115208 9.737495 9.806106 5.812701 7.433613 40 H 4.912340 7.368118 8.028659 3.656082 5.614888 41 H 6.573999 4.512180 2.589264 2.239686 3.708579 42 H 8.868331 4.502386 2.591672 5.980187 6.046454 43 H 7.344710 2.553837 4.505046 5.759936 5.404727 44 H 4.135778 2.330037 6.124347 3.358677 2.077347 45 H 3.526366 3.860568 6.737928 2.721044 2.040437 46 H 4.215446 4.656423 5.524506 2.599053 5.152841 47 H 3.474422 4.393278 6.614800 3.929712 5.952902 48 H 4.613682 3.486263 4.916965 3.333109 5.240344 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436570 6.398858 0.000000 9 N 9.100987 11.175830 7.627111 0.000000 10 C 1.319701 1.359459 5.717004 9.863861 0.000000 11 C 2.204637 1.319004 5.631473 11.256824 2.085759 12 C 2.431246 3.600209 3.344695 9.973222 3.468410 13 C 3.306414 4.366720 2.962430 9.985131 4.271116 14 C 4.622125 5.864320 2.476463 10.042598 5.717535 15 C 5.742166 6.867998 3.183251 10.375314 6.750354 16 C 4.726382 6.417863 1.301847 8.886841 5.984880 17 C 6.033503 8.042733 2.304973 7.760717 7.351998 18 C 5.232471 7.346952 1.379432 6.863820 6.534669 19 C 8.173526 10.307790 6.484834 1.159362 9.022680 20 C 5.595652 7.825103 2.463161 5.389151 6.815097 21 C 6.471463 8.729136 3.725703 4.831392 7.653244 22 C 7.183633 9.437458 4.870712 3.508426 8.254567 23 C 7.121882 9.323288 5.081284 2.595457 8.093112 24 C 6.330943 8.477224 4.247779 3.511425 7.298370 25 C 5.517933 7.689302 2.868523 4.834392 6.619453 26 C 4.024323 4.287743 4.429112 11.333742 4.616957 27 C 4.372369 4.324726 5.201104 11.518865 4.693224 28 C 5.442014 4.869085 6.552466 12.836732 5.519122 29 C 6.135162 5.351497 7.218130 13.914721 6.206230 30 C 5.893255 5.317778 6.687410 13.771265 6.148565 31 C 4.906048 4.807073 5.354918 12.545149 5.404129 32 H 2.098220 2.150230 6.343058 9.564617 1.080501 33 H 3.232654 2.146579 6.114452 12.199823 3.145690 34 H 3.202400 4.927641 1.966963 8.146817 4.305476 35 H 5.104557 6.116471 3.317547 10.935887 6.145225 36 H 6.901589 8.940384 3.346992 7.715026 8.209480 37 H 6.827204 9.047686 4.063659 5.635323 8.038175 38 H 7.998031 10.238245 5.828328 3.487527 9.039211 39 H 6.603504 8.626353 4.888807 3.493028 7.444859 40 H 5.139345 7.188727 2.523392 5.649226 6.209905 41 H 4.155209 4.373013 4.953675 10.722461 4.479321 42 H 7.073160 6.061015 8.293300 14.919109 7.017863 43 H 6.690637 6.008025 7.443072 14.676208 6.926196 44 H 3.255782 3.979197 4.044507 10.890397 4.123822 45 H 2.502191 4.191004 2.731139 9.127004 3.740108 46 H 5.628930 6.876366 3.004107 9.653201 6.615482 47 H 6.645660 7.868818 3.484421 10.566491 7.719429 48 H 6.080900 6.860870 4.186617 11.334606 6.941874 11 12 13 14 15 11 C 0.000000 12 C 2.525469 0.000000 13 C 3.335059 1.553694 0.000000 14 C 4.762290 2.551300 1.564312 0.000000 15 C 5.832502 3.921636 2.558852 1.535387 0.000000 16 C 5.436239 2.965933 2.521934 1.506172 2.487810 17 C 7.210563 4.769556 4.812039 3.916872 4.687023 18 C 6.649127 4.352063 4.261509 3.669977 4.361554 19 C 10.301421 8.900690 8.905114 8.914993 9.277619 20 C 7.345865 5.317575 5.269211 4.933212 5.495970 21 C 8.312867 6.334531 6.497594 6.138758 6.788608 22 C 9.181457 7.409163 7.562071 7.335814 7.902926 23 C 9.185468 7.609071 7.601205 7.532403 7.942879 24 C 8.317427 6.786459 6.583980 6.592456 6.877413 25 C 7.354962 5.599149 5.334745 5.232549 5.566752 26 C 3.216438 2.511383 1.526222 2.538019 3.006574 27 C 3.576554 3.563410 2.531958 3.630139 3.686171 28 C 4.216861 4.698307 3.806021 4.781092 4.692858 29 C 4.542984 5.059303 4.349498 5.134543 5.135804 30 C 4.259353 4.380685 3.848682 4.428382 4.669336 31 C 3.603961 3.107282 2.563101 3.124881 3.632393 32 H 3.128646 4.454077 5.201097 6.624762 7.603747 33 H 1.080618 2.860863 3.519103 4.817722 5.829429 34 H 4.300854 2.634037 1.925190 2.514928 3.107217 35 H 4.893977 2.756458 2.167184 1.092579 2.155742 36 H 8.136243 5.727821 5.871048 4.953795 5.687225 37 H 8.550484 6.477494 6.781773 6.302577 7.069193 38 H 10.009256 8.260581 8.517952 8.265962 8.884852 39 H 8.570649 7.253278 6.931637 7.069127 7.214424 40 H 6.821190 5.133761 4.631676 4.609484 4.785514 41 H 3.858040 3.799367 2.721964 3.871876 3.835730 42 H 5.366635 6.103487 5.432290 6.186894 6.105129 43 H 4.927809 5.063771 4.697637 5.102178 5.382953 44 H 2.751294 1.090912 2.188840 2.817102 4.234458 45 H 3.312656 1.090601 2.180984 2.755819 4.191838 46 H 5.994896 4.213014 2.775142 2.167310 1.091782 47 H 6.796032 4.718870 3.511412 2.173525 1.092620 48 H 5.799494 4.243874 2.822648 2.173347 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432219 0.000000 18 C 2.226363 1.365923 0.000000 19 C 7.736829 6.615079 5.704471 0.000000 20 C 3.596105 2.537527 1.474782 4.229795 0.000000 21 C 4.716986 3.036135 2.503739 3.720623 1.399606 22 C 5.972842 4.412418 3.775676 2.454071 2.420632 23 C 6.317503 5.203824 4.268390 1.436097 2.793701 24 C 5.537305 4.937700 3.764157 2.455383 2.420108 25 C 4.154448 3.755269 2.486267 3.722371 1.399145 26 C 3.866654 6.242920 5.754640 10.282016 6.760492 27 C 4.885348 7.247061 6.567793 10.532273 7.383135 28 C 6.141395 8.540014 7.921721 11.870810 8.765102 29 C 6.585691 8.989316 8.557594 12.909308 9.551888 30 C 5.872018 8.206561 7.956235 12.715010 9.086141 31 C 4.524454 6.840048 6.597482 11.468073 7.751252 32 H 6.774415 7.957911 7.053088 8.818269 7.121859 33 H 5.701588 7.617314 7.188177 11.214412 8.035864 34 H 2.487023 4.230407 3.210667 7.090669 3.800952 35 H 2.119588 4.263442 4.327898 9.794803 5.699091 36 H 3.491026 1.079660 2.207280 6.609190 2.937649 37 H 4.822154 2.755109 2.728323 4.586180 2.159828 38 H 6.860842 5.079812 4.649963 2.672773 3.404119 39 H 6.179332 5.874404 4.633307 2.675071 3.403448 40 H 3.774504 4.019693 2.683969 4.596699 2.149213 41 H 4.908744 7.154373 6.300373 9.778972 6.929122 42 H 7.651465 10.057437 9.635912 13.929501 10.624417 43 H 6.513359 8.760456 8.651371 13.602003 9.856104 44 H 3.364903 5.100225 4.956934 9.801748 6.065818 45 H 2.568588 3.917554 3.500389 8.041215 4.420193 46 H 2.772358 4.813714 4.207817 8.592660 5.106805 47 H 2.698913 4.504231 4.415847 9.459937 5.607622 48 H 3.440122 5.718216 5.414470 10.252828 6.540416 21 22 23 24 25 21 C 0.000000 22 C 1.385559 0.000000 23 C 2.408026 1.399138 0.000000 24 C 2.786638 2.423824 1.398564 0.000000 25 C 2.412628 2.787738 2.408689 1.386185 0.000000 26 C 8.013393 9.053868 9.017467 7.926641 6.721369 27 C 8.694528 9.601554 9.367058 8.164458 7.085049 28 C 10.077747 10.985536 10.729459 9.507339 8.451452 29 C 10.826299 11.833734 11.705165 10.538970 9.401813 30 C 10.295078 11.402387 11.435844 10.363571 9.137796 31 C 8.936974 10.068109 10.160424 9.137882 7.880429 32 H 7.867088 8.298616 8.033623 7.295855 6.810242 33 H 9.035215 9.989505 10.047404 9.157582 8.112931 34 H 5.114346 5.997824 5.838609 4.730318 3.554202 35 H 6.792629 8.061672 8.388943 7.537104 6.164106 36 H 2.942320 4.260551 5.270245 5.276404 4.277047 37 H 1.084689 2.134256 3.386448 3.871049 3.400015 38 H 2.148052 1.083974 2.155228 3.405022 3.871674 39 H 3.870642 3.405148 2.154701 1.084016 2.148186 40 H 3.393442 3.871319 3.392280 2.143917 1.083598 41 H 8.259443 9.051607 8.685045 7.429894 6.452146 42 H 11.904718 12.901242 12.745185 11.559628 10.444012 43 H 11.017396 12.176859 12.294223 11.268771 10.010387 44 H 7.000546 8.154986 8.480590 7.728934 6.503455 45 H 5.335956 6.428372 6.731741 6.032321 4.856109 46 H 6.466416 7.451993 7.321427 6.159057 4.928348 47 H 6.815161 7.969839 8.109937 7.133788 5.818936 48 H 7.846069 8.947757 8.940636 7.825904 6.543835 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406096 1.385607 0.000000 29 C 2.823778 2.428190 1.385278 0.000000 30 C 2.442396 2.786105 2.382109 1.390357 0.000000 31 C 1.394683 2.379183 2.721796 2.393472 1.384089 32 H 5.593487 5.534262 6.330311 7.105406 7.152702 33 H 3.019788 3.470028 3.845136 3.858243 3.447489 34 H 3.197852 3.606731 4.991632 5.875764 5.636277 35 H 2.754169 4.036305 4.995178 5.050243 4.094275 36 H 7.296009 8.321840 9.609499 10.027828 9.200236 37 H 8.305095 9.126420 10.494419 11.127910 10.472521 38 H 10.023902 10.616084 12.000607 12.818349 12.341331 39 H 8.158926 8.213354 9.504437 10.629371 10.594958 40 H 5.918602 6.168146 7.513286 8.513007 8.339958 41 H 2.144861 1.081634 2.146940 3.403002 3.867631 42 H 3.906730 3.403298 2.146088 1.083170 2.163142 43 H 3.409239 3.869076 3.379056 2.163226 1.083492 44 H 2.740214 3.976003 4.909050 4.966096 4.040730 45 H 3.460764 4.470297 5.690243 6.117326 5.424903 46 H 3.333123 3.681560 4.778840 5.485993 5.257752 47 H 4.013762 4.746801 5.674695 6.000422 5.437325 48 H 2.671062 3.207083 3.963375 4.282226 3.889804 31 32 33 34 35 31 C 0.000000 32 H 6.445826 0.000000 33 H 2.996434 4.159737 0.000000 34 H 4.437101 4.940288 4.869867 0.000000 35 H 2.818397 7.125916 4.747572 3.513629 0.000000 36 H 7.836509 8.766030 8.550693 5.269077 5.208855 37 H 9.093225 8.318306 9.210144 5.642338 6.802813 38 H 10.992950 9.039021 10.823655 7.017184 8.929184 39 H 9.444530 7.353430 9.433252 5.014712 8.076494 40 H 7.139830 6.469320 7.535046 2.781674 5.624254 41 H 3.366504 5.177358 4.033067 3.162805 4.519433 42 H 3.386873 7.870419 4.620385 6.928506 6.058356 43 H 2.134822 7.948738 3.989297 6.558184 4.566245 44 H 2.807727 5.157443 2.724694 3.622907 2.577299 45 H 4.108394 4.585929 3.808673 2.526677 3.065740 46 H 4.264014 7.361834 6.146285 2.675700 3.060779 47 H 4.441096 8.569673 6.762598 3.924832 2.517542 48 H 3.087228 7.837958 5.632207 3.766486 2.474294 36 37 38 39 40 36 H 0.000000 37 H 2.338830 0.000000 38 H 4.728102 2.460334 0.000000 39 H 6.286900 4.955003 4.298818 0.000000 40 H 4.741835 4.295182 4.955262 2.475072 0.000000 41 H 8.230084 8.803144 10.088415 7.376248 5.490798 42 H 11.091949 12.211058 13.890167 11.609788 9.535682 43 H 9.704475 11.110581 13.083704 11.553001 9.254527 44 H 5.990869 6.998173 8.950581 8.256150 6.085070 45 H 4.823760 5.433719 7.239568 6.610982 4.565530 46 H 5.825159 6.905119 8.480492 6.379276 4.037628 47 H 5.396764 7.009076 8.906253 7.543241 5.144425 48 H 6.716271 8.127384 9.939388 8.087663 5.699743 41 42 43 44 45 41 H 0.000000 42 H 4.287085 0.000000 43 H 4.950669 2.521481 0.000000 44 H 4.457510 5.962445 4.521282 0.000000 45 H 4.539052 7.172124 6.078921 1.773588 0.000000 46 H 3.519959 6.447577 6.092875 4.761653 4.400355 47 H 4.914499 6.921856 6.019001 4.921182 4.847004 48 H 3.562662 5.185063 4.589802 4.430072 4.751058 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773416 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329349 0.0729416 0.0654492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5941460220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5516960677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000114 0.000002 -0.000026 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3663 3556. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3663 3476. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 5 cycles NFock= 5 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 -0.000007528 0.000005430 -0.000000310 2 9 0.000002832 0.000001471 -0.000001289 3 9 -0.000001813 0.000003162 0.000001791 4 8 0.000004178 0.000003100 -0.000007026 5 7 -0.000001502 -0.000015753 0.000014458 6 7 -0.000005518 0.000000219 -0.000012696 7 7 0.000012724 0.000002001 0.000003989 8 7 0.000009384 0.000001773 0.000015041 9 7 -0.000003711 -0.000002030 -0.000001784 10 6 -0.000002070 0.000007017 0.000000193 11 6 0.000009441 -0.000001884 0.000003006 12 6 -0.000005032 0.000006475 0.000007705 13 6 0.000006142 -0.000005735 0.000000710 14 6 0.000001186 0.000000236 -0.000001313 15 6 0.000001711 -0.000000068 -0.000003882 16 6 -0.000006787 -0.000011687 0.000007363 17 6 0.000008561 0.000002198 -0.000007168 18 6 -0.000002181 -0.000001157 -0.000003682 19 6 0.000017116 -0.000003418 0.000014914 20 6 0.000004144 0.000000052 -0.000006549 21 6 -0.000004212 0.000000329 -0.000005523 22 6 -0.000009324 0.000004368 0.000005359 23 6 -0.000006397 -0.000005696 -0.000006339 24 6 0.000001287 0.000000717 -0.000017878 25 6 -0.000003421 0.000005752 -0.000001110 26 6 -0.000000456 -0.000000684 0.000003134 27 6 -0.000001430 0.000000910 0.000008575 28 6 0.000010850 -0.000006340 -0.000004574 29 6 -0.000004582 -0.000000027 -0.000002354 30 6 -0.000005367 0.000002087 0.000007712 31 6 -0.000001472 0.000003774 -0.000000101 32 1 -0.000003773 -0.000000551 -0.000002429 33 1 -0.000005810 0.000003095 -0.000005214 34 1 -0.000004427 0.000003681 0.000001259 35 1 -0.000003890 0.000005438 -0.000000872 36 1 -0.000002382 0.000000630 -0.000003228 37 1 0.000002530 -0.000003212 0.000001135 38 1 0.000000321 -0.000002756 0.000004363 39 1 0.000002289 -0.000004171 -0.000002686 40 1 0.000000740 -0.000004626 0.000003502 41 1 0.000000722 0.000001302 -0.000000449 42 1 0.000000387 0.000003440 -0.000001989 43 1 0.000000945 0.000002175 -0.000000132 44 1 0.000000028 0.000001081 -0.000001346 45 1 0.000000713 -0.000003979 -0.000004204 46 1 -0.000002146 0.000002408 0.000001594 47 1 -0.000002207 0.000000105 0.000000226 48 1 -0.000000793 -0.000000651 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017878 RMS 0.000005370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019488 RMS 0.000003449 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= 7.16D-09 DEPred=-7.44D-11 R=-9.62D+01 Trust test=-9.62D+01 RLast= 6.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 ITU= 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00035 0.00310 0.00356 0.00591 Eigenvalues --- 0.00659 0.00797 0.00904 0.01057 0.01381 Eigenvalues --- 0.01608 0.01713 0.01763 0.01824 0.01875 Eigenvalues --- 0.01967 0.02112 0.02132 0.02135 0.02154 Eigenvalues --- 0.02181 0.02191 0.02223 0.02231 0.02246 Eigenvalues --- 0.02269 0.02334 0.02338 0.02450 0.02524 Eigenvalues --- 0.02707 0.02883 0.03337 0.04099 0.04378 Eigenvalues --- 0.04676 0.04969 0.04997 0.05186 0.05479 Eigenvalues --- 0.05605 0.05820 0.06272 0.06326 0.07196 Eigenvalues --- 0.07878 0.08014 0.08633 0.09075 0.11252 Eigenvalues --- 0.12032 0.13801 0.14129 0.14394 0.14786 Eigenvalues --- 0.15381 0.15611 0.15780 0.15880 0.15973 Eigenvalues --- 0.15981 0.16019 0.16078 0.16477 0.16807 Eigenvalues --- 0.16913 0.18151 0.18584 0.19644 0.19924 Eigenvalues --- 0.20701 0.21675 0.21911 0.21972 0.22734 Eigenvalues --- 0.22960 0.23329 0.23797 0.24080 0.24583 Eigenvalues --- 0.24839 0.24992 0.25140 0.26027 0.26698 Eigenvalues --- 0.27785 0.28544 0.29333 0.29499 0.31121 Eigenvalues --- 0.32216 0.32410 0.33301 0.33624 0.34188 Eigenvalues --- 0.34465 0.34579 0.34656 0.34829 0.35142 Eigenvalues --- 0.35395 0.35489 0.35523 0.35599 0.35617 Eigenvalues --- 0.35759 0.35929 0.36096 0.36497 0.37088 Eigenvalues --- 0.37496 0.38664 0.40151 0.40846 0.41898 Eigenvalues --- 0.42380 0.42678 0.43390 0.44893 0.45514 Eigenvalues --- 0.45807 0.46521 0.47372 0.47653 0.47772 Eigenvalues --- 0.47982 0.48628 0.49789 0.50724 0.51356 Eigenvalues --- 0.51541 0.52746 0.53619 0.54936 0.59384 Eigenvalues --- 0.61555 0.64946 1.25937 Eigenvalue 1 is 4.46D-09 Eigenvector: D18 D19 D17 D76 D63 1 -0.27090 -0.26244 -0.25139 0.23228 -0.23222 D75 D65 D67 D74 D73 1 0.22616 -0.22584 -0.22182 0.20966 0.20353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-5.42615672D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00356 0.05114 0.10541 0.57760 0.26229 Iteration 1 RMS(Cart)= 0.00012218 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 3.27946 0.00000 0.00000 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53571 0.00000 -0.00001 0.00000 -0.00001 2.53570 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55468 -0.00001 -0.00003 0.00000 -0.00003 2.55464 R8 2.54386 0.00001 0.00002 0.00000 0.00002 2.54388 R9 2.73070 0.00000 -0.00001 0.00000 -0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56901 -0.00001 -0.00001 0.00000 -0.00001 2.56899 R12 2.49256 0.00001 0.00001 0.00000 0.00001 2.49257 R13 2.46013 0.00001 0.00001 0.00000 0.00001 2.46014 R14 2.60675 -0.00001 -0.00002 0.00000 -0.00002 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04185 -0.00001 -0.00001 0.00000 -0.00001 2.04184 R17 2.04207 0.00001 0.00002 0.00000 0.00002 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06094 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88414 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84625 0.00000 0.00002 0.00000 0.00002 2.84627 R25 2.06467 0.00001 0.00002 0.00000 0.00002 2.06469 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06475 0.00000 0.00001 0.00000 0.00001 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71383 0.00002 0.00005 0.00000 0.00005 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00001 0.00000 0.00001 2.61833 R36 2.04976 0.00000 -0.00001 0.00000 -0.00001 2.04976 R37 2.64399 0.00001 0.00003 0.00000 0.00003 2.64401 R38 2.04841 0.00000 0.00001 0.00000 0.00001 2.04843 R39 2.64290 0.00002 0.00003 0.00000 0.00003 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04849 0.00000 0.00001 0.00000 0.00001 2.04850 R42 2.04770 0.00000 -0.00001 0.00000 -0.00001 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61842 0.00000 0.00001 0.00000 0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61780 0.00001 0.00002 0.00000 0.00002 2.61781 R48 2.62739 0.00000 0.00001 0.00000 0.00001 2.62741 R49 2.04689 0.00000 0.00001 0.00000 0.00001 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56227 -0.00001 -0.00002 0.00000 -0.00002 1.56224 A2 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0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 -0.00001 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00870 D124 -3.13968 0.00000 0.00001 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000673 0.000006 NO RMS Displacement 0.000122 0.000004 NO Predicted change in Energy=-7.415391D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925189 6.666763 2 9 0 -2.032095 10.800151 2.837365 3 9 0 2.387653 9.510137 -0.021452 4 8 0 1.075913 8.398699 4.442614 5 7 0 1.120319 11.153827 5.092951 6 7 0 2.125766 10.890959 5.957531 7 7 0 2.739733 12.499692 4.489658 8 7 0 -0.505162 7.357800 6.483470 9 7 0 3.779329 4.284781 11.994612 10 6 0 3.068356 11.722570 5.555583 11 6 0 1.508214 12.107766 4.225950 12 6 0 -0.107265 10.392685 5.135206 13 6 0 -0.066060 9.168023 4.179965 14 6 0 -1.360498 8.308932 4.362934 15 6 0 -1.357675 7.090942 3.428103 16 6 0 -1.491116 7.853090 5.792526 17 6 0 -2.205361 7.240728 8.035385 18 6 0 -0.886389 7.012515 7.763411 19 6 0 2.993020 4.750004 11.280887 20 6 0 0.113071 6.438016 8.683200 21 6 0 -0.104026 6.415763 10.065687 22 6 0 0.834637 5.860872 10.920551 23 6 0 2.016611 5.324456 10.398230 24 6 0 2.249142 5.351208 9.019377 25 6 0 1.301612 5.904905 8.172548 26 6 0 0.048614 9.657473 2.738917 27 6 0 1.174557 9.344560 1.979869 28 6 0 1.292235 9.826364 0.686061 29 6 0 0.322380 10.622758 0.099411 30 6 0 -0.806472 10.941921 0.845692 31 6 0 -0.921985 10.458222 2.137351 32 1 0 4.026157 11.775227 6.052886 33 1 0 0.868673 12.478497 3.437718 34 1 0 0.945594 7.984824 5.312585 35 1 0 -2.220459 8.939507 4.125043 36 1 0 -2.753210 7.027949 8.941060 37 1 0 -1.004615 6.851805 10.484434 38 1 0 0.662299 5.848865 11.990677 39 1 0 3.167252 4.937589 8.618007 40 1 0 1.476114 5.923204 7.103255 41 1 0 1.956086 8.733266 2.410526 42 1 0 0.450911 10.982972 -0.913996 43 1 0 -1.596986 11.561092 0.438665 44 1 0 -0.943558 11.046105 4.882725 45 1 0 -0.223664 10.055666 6.165870 46 1 0 -0.469838 6.482164 3.610081 47 1 0 -2.246580 6.478261 3.596318 48 1 0 -1.352096 7.411005 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883074 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657307 4.243055 4.783706 0.000000 5 N 5.457416 3.892361 5.519508 2.831190 0.000000 6 N 5.954371 5.199183 6.141945 3.099762 1.351858 7 N 7.647126 5.328120 5.423238 4.425908 2.190393 8 N 2.553918 5.241697 7.437402 2.783588 4.357241 9 N 9.351046 12.652189 13.176756 9.014735 10.093911 10 C 7.234662 5.852706 6.038339 4.031953 2.081428 11 C 6.608477 4.021420 5.055839 3.740455 1.346163 12 C 4.090932 3.025074 5.796087 2.419829 1.445021 13 C 4.033542 2.886471 4.877463 1.401765 2.486857 14 C 2.846978 2.997428 5.891890 2.439365 3.844581 15 C 3.720816 3.816025 5.637323 2.943095 5.041746 16 C 1.735411 4.208421 7.182826 2.951201 4.266599 17 C 1.718988 6.302295 9.547702 5.001565 5.918649 18 C 2.540568 6.318605 8.806904 4.098759 5.320592 19 C 8.194543 11.539027 12.278770 7.984375 9.099807 20 C 3.987160 7.602878 9.506977 4.770105 6.011930 21 C 4.706511 8.671157 10.841309 6.078095 6.976845 22 C 6.080502 9.897097 11.638575 6.961497 7.877684 23 C 6.763047 10.175557 11.235096 6.767957 7.932899 24 C 6.292303 9.286401 9.952510 5.622315 7.096580 25 C 4.975339 7.971275 9.017695 4.492478 6.088346 26 C 5.258598 2.375870 3.621111 2.354238 2.988160 27 C 6.427491 3.624454 2.346125 2.639980 3.601065 28 C 7.596576 4.077689 1.341832 4.024515 4.605692 29 C 7.833832 3.615441 2.349018 4.937374 5.084701 30 C 6.909905 2.342863 3.606159 4.790532 4.668687 31 C 5.585903 1.356201 4.063618 3.680688 3.659296 32 H 8.025277 6.927682 6.686771 4.764227 3.122740 33 H 6.785068 3.404663 4.804614 4.206842 2.134918 34 H 4.161065 4.787422 5.732195 0.972175 3.181406 35 H 2.842370 2.270593 6.225250 3.355502 4.123209 36 H 2.456182 7.211423 10.626211 6.064417 6.843613 37 H 4.434249 8.667342 11.355521 6.574577 7.217397 38 H 6.781115 10.749796 12.675685 7.977843 8.713841 39 H 7.115222 9.737488 9.805927 5.812648 7.433542 40 H 4.912357 7.368172 8.028601 3.656124 5.614919 41 H 6.574000 4.512183 2.589265 2.239648 3.708507 42 H 8.868342 4.502383 2.591688 5.980164 6.046545 43 H 7.344747 2.553842 4.505050 5.759924 5.404812 44 H 4.135783 2.330001 6.124305 3.358678 2.077351 45 H 3.526209 3.860522 6.737917 2.721039 2.040442 46 H 4.215363 4.656474 5.524664 2.599147 5.152857 47 H 3.474432 4.393261 6.614880 3.929791 5.952885 48 H 4.613721 3.486328 4.917018 3.333121 5.240357 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436396 6.398726 0.000000 9 N 9.100670 11.175414 7.627122 0.000000 10 C 1.319702 1.359452 5.716837 9.863431 0.000000 11 C 2.204624 1.319010 5.631364 11.256517 2.085748 12 C 2.431240 3.600224 3.344647 9.973142 3.468412 13 C 3.306411 4.366739 2.962407 9.985078 4.271136 14 C 4.622082 5.864335 2.476475 10.042615 5.717524 15 C 5.742168 6.868058 3.183278 10.375375 6.750399 16 C 4.726279 6.417824 1.301852 8.886860 5.984798 17 C 6.033268 8.042564 2.304956 7.760774 7.351762 18 C 5.232266 7.346791 1.379422 6.863856 6.534457 19 C 8.173223 10.307406 6.484835 1.159360 9.022275 20 C 5.595437 7.824901 2.463133 5.389185 6.814852 21 C 6.471190 8.728876 3.725671 4.831385 7.652924 22 C 7.183339 9.437146 4.870682 3.508401 8.254204 23 C 7.121635 9.322991 5.081257 2.595483 8.092791 24 C 6.330795 8.477020 4.247755 3.511518 7.298167 25 C 5.517813 7.689154 2.868505 4.834465 6.619299 26 C 4.024366 4.287823 4.429090 11.333663 4.617041 27 C 4.372407 4.324775 5.201067 11.518735 4.693308 28 C 5.442108 4.869218 6.552435 12.836593 5.519280 29 C 6.135284 5.351705 7.218102 13.914606 6.206431 30 C 5.893345 5.317961 6.687395 13.771183 6.148721 31 C 4.906101 4.807195 5.354914 12.545091 5.404230 32 H 2.098215 2.150214 6.342863 9.564090 1.080494 33 H 3.232649 2.146600 6.114374 12.199563 3.145692 34 H 3.202246 4.927492 1.966933 8.146770 4.305335 35 H 5.104493 6.116483 3.317562 10.935906 6.145197 36 H 6.901355 8.940212 3.346979 7.715128 8.209236 37 H 6.826925 9.047438 4.063643 5.635279 8.037849 38 H 7.997706 10.237897 5.828308 3.487442 9.038803 39 H 6.603441 8.626207 4.888792 3.493173 7.444742 40 H 5.139389 7.188729 2.523421 5.649301 6.209925 41 H 4.155198 4.372969 4.953638 10.722310 4.479338 42 H 7.073294 6.061239 8.293278 14.918990 7.018082 43 H 6.690728 6.008215 7.443078 14.676150 6.926351 44 H 3.255769 3.979202 4.044524 10.890367 4.123808 45 H 2.502188 4.191023 2.731043 9.126954 3.740109 46 H 5.628957 6.876457 3.004056 9.653200 6.615562 47 H 6.645648 7.868863 3.484505 10.566659 7.719458 48 H 6.080916 6.860952 4.186628 11.334615 6.941940 11 12 13 14 15 11 C 0.000000 12 C 2.525475 0.000000 13 C 3.335048 1.553699 0.000000 14 C 4.762290 2.551278 1.564316 0.000000 15 C 5.832529 3.921636 2.558872 1.535388 0.000000 16 C 5.436213 2.965916 2.521942 1.506184 2.487804 17 C 7.210443 4.769473 4.811999 3.916855 4.687008 18 C 6.649011 4.352016 4.261484 3.669976 4.361554 19 C 10.301138 8.900619 8.905053 8.914997 9.277648 20 C 7.345718 5.317538 5.269170 4.933197 5.495948 21 C 8.312686 6.334474 6.497546 6.138747 6.788595 22 C 9.181235 7.409097 7.562011 7.335800 7.902916 23 C 9.185250 7.609022 7.601142 7.532382 7.942855 24 C 8.317271 6.786452 6.583931 6.592427 6.877364 25 C 7.354849 5.599156 5.334715 5.232527 5.566709 26 C 3.216463 2.511381 1.526214 2.538028 3.006610 27 C 3.576523 3.563395 2.531939 3.630155 3.686241 28 C 4.216901 4.698320 3.806014 4.781107 4.692905 29 C 4.543101 5.059324 4.349489 5.134539 5.135806 30 C 4.259472 4.380693 3.848675 4.428381 4.669337 31 C 3.604040 3.107281 2.563102 3.124893 3.632415 32 H 3.128629 4.454070 5.201114 6.624741 7.603792 33 H 1.080631 2.860862 3.519076 4.817728 5.829448 34 H 4.300693 2.633964 1.925157 2.514944 3.107305 35 H 4.893981 2.756400 2.167180 1.092588 2.155763 36 H 8.136126 5.727740 5.871007 4.953767 5.687194 37 H 8.550326 6.477446 6.781747 6.302590 7.069204 38 H 10.009016 8.260509 8.517895 8.265961 8.884859 39 H 8.570531 7.253305 6.931601 7.069096 7.214360 40 H 6.821196 5.133864 4.631714 4.609493 4.785469 41 H 3.857927 3.799338 2.721948 3.871910 3.835844 42 H 5.366758 6.103510 5.432286 6.186895 6.105138 43 H 4.927945 5.063787 4.697642 5.102191 5.382959 44 H 2.751302 1.090913 2.188851 2.817115 4.234469 45 H 3.312674 1.090596 2.180957 2.755731 4.191770 46 H 5.994947 4.213032 2.775184 2.167290 1.091779 47 H 6.796046 4.718851 3.511428 2.173522 1.092624 48 H 5.799539 4.243883 2.822658 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615146 5.704508 0.000000 20 C 3.596087 2.537545 1.474781 4.229831 0.000000 21 C 4.716972 3.036166 2.503733 3.720639 1.399606 22 C 5.972830 4.412457 3.775678 2.454076 2.420639 23 C 6.317487 5.203863 4.268398 1.436124 2.793710 24 C 5.537283 4.937725 3.764166 2.455449 2.420117 25 C 4.154426 3.755275 2.486270 3.722423 1.399143 26 C 3.866665 6.242886 5.754613 10.281927 6.760440 27 C 4.885351 7.247015 6.567746 10.532126 7.383047 28 C 6.141404 8.539980 7.921682 11.870655 8.765019 29 C 6.585696 8.989287 8.557563 12.909181 9.551822 30 C 5.872034 8.206546 7.956221 12.714923 9.086102 31 C 4.524481 6.840038 6.597478 11.468010 7.751227 32 H 6.774308 7.957625 7.052831 8.817773 7.121560 33 H 5.701590 7.617247 7.188103 11.214176 8.035759 34 H 2.487017 4.230347 3.210623 7.090603 3.800889 35 H 2.119609 4.263431 4.327905 9.794815 5.699088 36 H 3.490989 1.079658 2.207287 6.609310 2.937699 37 H 4.822163 2.755158 2.728327 4.586174 2.159835 38 H 6.860844 5.079871 4.649977 2.672744 3.404138 39 H 6.179310 5.874424 4.633320 2.675159 3.403462 40 H 3.774509 4.019700 2.683994 4.596740 2.149219 41 H 4.908751 7.154324 6.300320 9.778799 6.929020 42 H 7.651475 10.057414 9.635886 13.929371 10.624355 43 H 6.513395 8.760469 8.651382 13.601943 9.856092 44 H 3.364953 5.100226 4.956962 9.801735 6.065852 45 H 2.568495 3.917408 3.500302 8.041176 4.420151 46 H 2.772276 4.813602 4.207723 8.592615 5.106688 47 H 2.698928 4.504261 4.415905 9.460068 5.607668 48 H 3.440136 5.718221 5.414467 10.252807 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013335 9.053791 9.017379 7.926564 6.721318 27 C 8.694428 9.601428 9.366915 8.164328 7.084959 28 C 10.077655 10.985414 10.729312 9.507200 8.451356 29 C 10.826232 11.833640 11.705046 10.538854 9.401733 30 C 10.295040 11.402328 11.435764 10.363492 9.137744 31 C 8.936948 10.068066 10.160365 9.137829 7.880398 32 H 7.866692 8.298166 8.033227 7.295606 6.810051 33 H 9.035091 9.989340 10.047228 9.157449 8.112839 34 H 5.114258 5.997730 5.838530 4.730273 3.554181 35 H 6.792630 8.061670 8.388935 7.537090 6.164097 36 H 2.942402 4.260645 5.270334 5.276468 4.277080 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259320 9.051454 8.684876 7.429745 6.452044 42 H 11.904654 12.901149 12.745065 11.559511 10.443933 43 H 11.017390 12.176832 12.294172 11.268717 10.010358 44 H 7.000570 8.154996 8.480606 7.728976 6.503511 45 H 5.335896 6.428319 6.731720 6.032346 4.856134 46 H 6.466303 7.451887 7.321317 6.158928 4.928222 47 H 6.815217 7.969910 8.109999 7.133816 5.818959 48 H 7.846042 8.947721 8.940570 7.825806 6.543753 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593578 5.534368 6.330499 7.105632 7.152872 33 H 3.019768 3.469936 3.845105 3.858303 3.447575 34 H 3.197826 3.606702 4.991608 5.875736 5.636247 35 H 2.754181 4.036332 4.995211 5.050256 4.094284 36 H 7.295971 8.321792 9.609463 10.027795 9.200215 37 H 8.305064 9.126349 10.494363 11.127880 10.472519 38 H 10.023829 10.615958 12.000486 12.818261 12.341280 39 H 8.158854 8.213226 9.504292 10.629248 10.594874 40 H 5.918611 6.168119 7.513245 8.512975 8.339953 41 H 2.144865 1.081634 2.146938 3.403003 3.867633 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975958 4.909025 4.966076 4.040703 45 H 3.460737 4.470269 5.690241 6.117327 5.424888 46 H 3.333213 3.681703 4.778962 5.486068 5.257814 47 H 4.013781 4.746868 5.674733 6.000397 5.437289 48 H 2.671096 3.207137 3.963407 4.282222 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445931 0.000000 33 H 2.996486 4.159735 0.000000 34 H 4.437077 4.940148 4.869716 0.000000 35 H 2.818412 7.125875 4.747589 3.513626 0.000000 36 H 7.836493 8.765730 8.550631 5.269022 5.208829 37 H 9.093232 8.317895 9.210053 5.642258 6.802840 38 H 10.992914 9.038510 10.823480 7.017086 8.929197 39 H 9.444476 7.353288 9.433141 5.014700 8.076478 40 H 7.139850 6.469325 7.535052 2.781767 5.624276 41 H 3.366510 5.177404 4.032908 3.162784 4.519473 42 H 3.386875 7.870673 4.620447 6.928485 6.058373 43 H 2.134826 7.948904 3.989414 6.558163 4.566269 44 H 2.807695 5.157418 2.724697 3.622860 2.577269 45 H 4.108366 4.585917 3.808691 2.526588 3.065612 46 H 4.264084 7.361915 6.146327 2.675810 3.060784 47 H 4.441083 8.569703 6.762602 3.924956 2.517532 48 H 3.087270 7.838024 5.632242 3.766528 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338934 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286957 4.955022 4.298851 0.000000 40 H 4.741853 4.295194 4.955272 2.475047 0.000000 41 H 8.230034 8.803047 10.088258 7.376104 5.490767 42 H 11.091922 12.211032 13.890080 11.609661 9.535649 43 H 9.704482 11.110615 13.083688 11.552938 9.254538 44 H 5.990869 6.998216 8.950590 8.256213 6.085202 45 H 4.823625 5.433655 7.239508 6.611051 4.565652 46 H 5.825033 6.905023 8.480400 6.379142 4.037503 47 H 5.396768 7.009148 8.906345 7.543249 5.144429 48 H 6.716264 8.127396 9.939374 8.087538 5.699655 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457457 5.962424 4.521266 0.000000 45 H 4.539016 7.172130 6.078914 1.773606 0.000000 46 H 3.520157 6.447661 6.092935 4.761680 4.400293 47 H 4.914626 6.921835 6.018963 4.921170 4.846918 48 H 3.562746 5.185065 4.589831 4.430096 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987652746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563153224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000120 0.000004 0.000020 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2371 79. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3665 3664. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 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 -0.000000546 0.000000237 0.000000011 2 9 -0.000000096 0.000000815 0.000000632 3 9 -0.000000247 0.000000899 0.000000141 4 8 -0.000000149 0.000000315 -0.000000135 5 7 -0.000000098 -0.000000740 0.000001051 6 7 0.000000525 -0.000000395 -0.000000052 7 7 0.000000769 -0.000000213 0.000000820 8 7 -0.000000156 -0.000000503 0.000000358 9 7 0.000000170 -0.000002182 -0.000000796 10 6 0.000000150 -0.000000070 0.000000591 11 6 0.000000380 0.000000263 0.000000367 12 6 0.000000504 0.000000687 0.000000630 13 6 0.000000243 0.000000218 0.000000467 14 6 -0.000000294 0.000000776 -0.000000449 15 6 -0.000000343 0.000000404 -0.000000354 16 6 0.000000232 0.000000094 0.000000070 17 6 0.000000436 -0.000000422 0.000000028 18 6 0.000000183 -0.000000030 -0.000000690 19 6 -0.000000921 -0.000001180 -0.000001534 20 6 -0.000000292 -0.000000616 -0.000000405 21 6 -0.000000033 -0.000000951 -0.000000713 22 6 0.000000023 -0.000001209 -0.000000401 23 6 0.000000204 -0.000001413 -0.000000653 24 6 -0.000000138 -0.000001034 -0.000000836 25 6 -0.000000413 -0.000000508 -0.000000521 26 6 0.000000210 0.000000737 0.000000317 27 6 -0.000000367 0.000000563 0.000000197 28 6 0.000000130 0.000000846 0.000000041 29 6 -0.000000243 0.000001231 0.000000590 30 6 0.000000038 0.000001197 0.000000262 31 6 0.000000186 0.000000818 0.000000587 32 1 0.000000498 -0.000000727 0.000000538 33 1 0.000000285 0.000000350 0.000000806 34 1 0.000000045 -0.000000131 -0.000000107 35 1 -0.000000031 0.000000631 0.000000241 36 1 0.000000011 -0.000000308 -0.000000253 37 1 0.000000171 -0.000000972 -0.000000344 38 1 0.000000033 -0.000001501 -0.000000686 39 1 -0.000000345 -0.000000990 -0.000000849 40 1 -0.000000303 -0.000000476 -0.000000510 41 1 -0.000000113 0.000000298 -0.000000034 42 1 0.000000007 0.000001368 0.000000506 43 1 0.000000155 0.000001377 0.000000797 44 1 0.000000501 0.000000134 0.000000646 45 1 0.000000106 0.000000092 0.000000289 46 1 -0.000000369 0.000000448 -0.000000360 47 1 -0.000000380 0.000000787 -0.000000286 48 1 -0.000000319 0.000000992 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002182 RMS 0.000000604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000614 RMS 0.000000130 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -7.07D-09 DEPred=-7.42D-09 R= 9.54D-01 Trust test= 9.54D-01 RLast= 6.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00188 0.00295 0.00351 0.00616 Eigenvalues --- 0.00815 0.00873 0.01068 0.01173 0.01392 Eigenvalues --- 0.01669 0.01701 0.01821 0.01860 0.01942 Eigenvalues --- 0.02050 0.02103 0.02111 0.02154 0.02160 Eigenvalues --- 0.02179 0.02204 0.02217 0.02226 0.02256 Eigenvalues --- 0.02280 0.02335 0.02396 0.02471 0.02663 Eigenvalues --- 0.02682 0.02930 0.03262 0.03811 0.04420 Eigenvalues --- 0.04604 0.04736 0.04959 0.05092 0.05489 Eigenvalues --- 0.05626 0.05835 0.05889 0.06579 0.06949 Eigenvalues --- 0.08196 0.08404 0.08997 0.09253 0.11489 Eigenvalues --- 0.12801 0.13171 0.14132 0.14381 0.15277 Eigenvalues --- 0.15540 0.15635 0.15837 0.15881 0.15943 Eigenvalues --- 0.15995 0.16001 0.16067 0.16169 0.16873 Eigenvalues --- 0.17383 0.18225 0.18794 0.19796 0.20330 Eigenvalues --- 0.21119 0.21452 0.22146 0.22430 0.22693 Eigenvalues --- 0.23301 0.23576 0.24242 0.24418 0.24649 Eigenvalues --- 0.24981 0.25182 0.25704 0.26769 0.26968 Eigenvalues --- 0.27802 0.27950 0.29327 0.29703 0.30333 Eigenvalues --- 0.31550 0.32935 0.33405 0.34096 0.34347 Eigenvalues --- 0.34520 0.34582 0.34694 0.35066 0.35381 Eigenvalues --- 0.35495 0.35536 0.35559 0.35588 0.35660 Eigenvalues --- 0.35680 0.35834 0.36245 0.36513 0.37438 Eigenvalues --- 0.37970 0.39149 0.40552 0.41122 0.42362 Eigenvalues --- 0.42864 0.43270 0.43736 0.44822 0.45405 Eigenvalues --- 0.45998 0.46476 0.47228 0.47594 0.47800 Eigenvalues --- 0.48334 0.49107 0.49911 0.50726 0.51996 Eigenvalues --- 0.52259 0.52830 0.53722 0.54985 0.59809 Eigenvalues --- 0.62254 0.66023 1.27329 Eigenvalue 1 is 1.26D-06 Eigenvector: A85 D57 D59 D58 D54 1 -0.28326 0.23473 0.23163 0.22526 0.21285 D19 D56 D60 D62 D55 1 -0.21155 0.20976 0.20704 0.20395 0.20339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-9.72487145D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13559 0.00408 0.23536 0.19665 0.42833 Iteration 1 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 -0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82942 0.00000 0.00000 0.00000 0.00000 2.82942 D74 -0.31146 0.00000 0.00000 0.00000 0.00000 -0.31145 D75 -0.32531 0.00000 0.00000 0.00000 0.00000 -0.32531 D76 2.81699 0.00000 0.00000 0.00000 0.00000 2.81700 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00001 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 -0.00001 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00001 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13261 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 -0.00001 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00001 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.803259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925160 6.666750 2 9 0 -2.032093 10.800166 2.837377 3 9 0 2.387630 9.510122 -0.021465 4 8 0 1.075912 8.398695 4.442608 5 7 0 1.120329 11.153813 5.092959 6 7 0 2.125779 10.890933 5.957530 7 7 0 2.739748 12.499675 4.489666 8 7 0 -0.505162 7.357800 6.483467 9 7 0 3.779329 4.284812 11.994626 10 6 0 3.068371 11.722543 5.555584 11 6 0 1.508225 12.107757 4.225961 12 6 0 -0.107259 10.392681 5.135211 13 6 0 -0.066060 9.168021 4.179965 14 6 0 -1.360499 8.308932 4.362930 15 6 0 -1.357678 7.090946 3.428094 16 6 0 -1.491118 7.853082 5.792520 17 6 0 -2.205366 7.240705 8.035373 18 6 0 -0.886391 7.012509 7.763405 19 6 0 2.993022 4.750031 11.280898 20 6 0 0.113071 6.438020 8.683198 21 6 0 -0.104035 6.415757 10.065683 22 6 0 0.834630 5.860875 10.920551 23 6 0 2.016614 5.324476 10.398236 24 6 0 2.249154 5.351238 9.019384 25 6 0 1.301622 5.904928 8.172553 26 6 0 0.048612 9.657476 2.738919 27 6 0 1.174546 9.344552 1.979863 28 6 0 1.292220 9.826359 0.686054 29 6 0 0.322371 10.622765 0.099413 30 6 0 -0.806475 10.941936 0.845701 31 6 0 -0.921985 10.458233 2.137359 32 1 0 4.026175 11.775189 6.052883 33 1 0 0.868682 12.478498 3.437736 34 1 0 0.945598 7.984820 5.312579 35 1 0 -2.220460 8.939509 4.125042 36 1 0 -2.753217 7.027918 8.941045 37 1 0 -1.004632 6.851785 10.484427 38 1 0 0.662284 5.848860 11.990676 39 1 0 3.167272 4.937634 8.618019 40 1 0 1.476131 5.923234 7.103261 41 1 0 1.956070 8.733249 2.410512 42 1 0 0.450900 10.982982 -0.913993 43 1 0 -1.596985 11.561117 0.438681 44 1 0 -0.943547 11.046107 4.882729 45 1 0 -0.223665 10.055662 6.165874 46 1 0 -0.469848 6.482159 3.610077 47 1 0 -2.246590 6.478272 3.596298 48 1 0 -1.352087 7.411014 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883081 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657312 4.243056 4.783704 0.000000 5 N 5.457433 3.892362 5.519520 2.831185 0.000000 6 N 5.954389 5.199182 6.141953 3.099752 1.351858 7 N 7.647144 5.328119 5.423257 4.425901 2.190393 8 N 2.553919 5.241695 7.437398 2.783588 4.357230 9 N 9.351045 12.652180 13.176766 9.014737 10.093883 10 C 7.234680 5.852705 6.038352 4.031944 2.081428 11 C 6.608493 4.021419 5.055857 3.740451 1.346164 12 C 4.090950 3.025073 5.796093 2.419829 1.445020 13 C 4.033548 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997431 5.891880 2.439366 3.844581 15 C 3.720808 3.816031 5.637305 2.943094 5.041744 16 C 1.735411 4.208424 7.182820 2.951203 4.266600 17 C 1.718988 6.302297 9.547697 5.001569 5.918655 18 C 2.540568 6.318602 8.806901 4.098760 5.320584 19 C 8.194542 11.539018 12.278778 7.984376 9.099780 20 C 3.987160 7.602872 9.506977 4.770106 6.011913 21 C 4.706511 8.671151 10.841313 6.078100 6.976836 22 C 6.080501 9.897090 11.638580 6.961501 7.877669 23 C 6.763047 10.175549 11.235100 6.767957 7.932873 24 C 6.292303 9.286393 9.952510 5.622310 7.096544 25 C 4.975340 7.971267 9.017692 4.492472 6.088314 26 C 5.258600 2.375871 3.621111 2.354237 2.988161 27 C 6.427489 3.624455 2.346125 2.639979 3.601074 28 C 7.596573 4.077689 1.341832 4.024513 4.605701 29 C 7.833831 3.615441 2.349018 4.937373 5.084707 30 C 6.909907 2.342864 3.606159 4.790532 4.668689 31 C 5.585907 1.356201 4.063618 3.680688 3.659296 32 H 8.025294 6.927680 6.686783 4.764216 3.122739 33 H 6.785081 3.404661 4.804636 4.206840 2.134918 34 H 4.161073 4.787425 5.732193 0.972175 3.181396 35 H 2.842373 2.270596 6.225240 3.355502 4.123212 36 H 2.456181 7.211425 10.626206 6.064421 6.843621 37 H 4.434248 8.667338 11.355526 6.574585 7.217399 38 H 6.781114 10.749790 12.675693 7.977849 8.713831 39 H 7.115223 9.737479 9.805926 5.812640 7.433499 40 H 4.912358 7.368165 8.028594 3.656112 5.614879 41 H 6.573996 4.512184 2.589265 2.239647 3.708519 42 H 8.868341 4.502383 2.591688 5.980163 6.046551 43 H 7.344750 2.553842 4.505050 5.759924 5.404812 44 H 4.135809 2.329996 6.124305 3.358677 2.077350 45 H 3.526227 3.860517 6.737926 2.721045 2.040442 46 H 4.215347 4.656485 5.524658 2.599152 5.152859 47 H 3.474421 4.393260 6.614856 3.929794 5.952884 48 H 4.613717 3.486336 4.916987 3.333111 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436383 6.398715 0.000000 9 N 9.100637 11.175380 7.627123 0.000000 10 C 1.319702 1.359452 5.716824 9.863395 0.000000 11 C 2.204623 1.319011 5.631354 11.256489 2.085748 12 C 2.431240 3.600223 3.344641 9.973125 3.468411 13 C 3.306406 4.366737 2.962403 9.985073 4.271132 14 C 4.622079 5.864334 2.476476 10.042618 5.717522 15 C 5.742162 6.868055 3.183284 10.375389 6.750393 16 C 4.726279 6.417825 1.301853 8.886860 5.984798 17 C 6.033276 8.042572 2.304955 7.760771 7.351770 18 C 5.232258 7.346784 1.379421 6.863855 6.534450 19 C 8.173190 10.307373 6.484835 1.159361 9.022240 20 C 5.595418 7.824884 2.463133 5.389185 6.814833 21 C 6.471182 8.728868 3.725671 4.831383 7.652916 22 C 7.183324 9.437130 4.870682 3.508399 8.254188 23 C 7.121603 9.322961 5.081258 2.595482 8.092758 24 C 6.330750 8.476979 4.247755 3.511519 7.298120 25 C 5.517772 7.689118 2.868504 4.834465 6.619257 26 C 4.024363 4.287823 4.429087 11.333662 4.617039 27 C 4.372411 4.324786 5.201063 11.518740 4.693314 28 C 5.442113 4.869232 6.552432 12.836598 5.519288 29 C 6.135285 5.351712 7.218099 13.914608 6.206435 30 C 5.893344 5.317963 6.687393 13.771181 6.148721 31 C 4.906099 4.807195 5.354912 12.545087 5.404229 32 H 2.098215 2.150214 6.342850 9.564047 1.080494 33 H 3.232649 2.146601 6.114365 12.199538 3.145693 34 H 3.202231 4.927482 1.966936 8.146769 4.305321 35 H 5.104494 6.116485 3.317562 10.935906 6.145198 36 H 6.901367 8.940222 3.346979 7.715125 8.209247 37 H 6.826932 9.047442 4.063644 5.635276 8.037856 38 H 7.997698 10.237888 5.828309 3.487439 9.038795 39 H 6.603384 8.626154 4.888792 3.493174 7.444681 40 H 5.139336 7.188684 2.523420 5.649301 6.209872 41 H 4.155206 4.372985 4.953634 10.722318 4.479350 42 H 7.073296 6.061247 8.293275 14.918994 7.018086 43 H 6.690726 6.008214 7.443076 14.676145 6.926349 44 H 3.255770 3.979198 4.044521 10.890352 4.123807 45 H 2.502194 4.191025 2.731037 9.126939 3.740113 46 H 5.628952 6.876458 3.004058 9.653212 6.615558 47 H 6.645646 7.868860 3.484521 10.566688 7.719455 48 H 6.080901 6.860941 4.186630 11.334624 6.941925 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335046 1.553699 0.000000 14 C 4.762290 2.551281 1.564316 0.000000 15 C 5.832528 3.921638 2.558872 1.535388 0.000000 16 C 5.436214 2.965920 2.521942 1.506184 2.487804 17 C 7.210449 4.769481 4.812001 3.916855 4.687006 18 C 6.649004 4.352013 4.261481 3.669976 4.361558 19 C 10.301111 8.900601 8.905047 8.914999 9.277661 20 C 7.345702 5.317528 5.269165 4.933198 5.495956 21 C 8.312677 6.334469 6.497544 6.138747 6.788600 22 C 9.181220 7.409088 7.562008 7.335801 7.902924 23 C 9.185224 7.609006 7.601136 7.532383 7.942867 24 C 8.317237 6.786430 6.583922 6.592429 6.877380 25 C 7.354819 5.599135 5.334706 5.232529 5.566723 26 C 3.216464 2.511381 1.526214 2.538026 3.006607 27 C 3.576534 3.563400 2.531939 3.630148 3.686227 28 C 4.216915 4.698325 3.806014 4.781100 4.692891 29 C 4.543110 5.059326 4.349490 5.134535 5.135799 30 C 4.259475 4.380693 3.848676 4.428380 4.669336 31 C 3.604041 3.107280 2.563102 3.124892 3.632416 32 H 3.128629 4.454069 5.201109 6.624737 7.603783 33 H 1.080631 2.860859 3.519076 4.817728 5.829449 34 H 4.300686 2.633963 1.925157 2.514948 3.107309 35 H 4.893983 2.756404 2.167181 1.092588 2.155763 36 H 8.136134 5.727748 5.871009 4.953767 5.687191 37 H 8.550327 6.477448 6.781748 6.302591 7.069206 38 H 10.009006 8.260503 8.517894 8.265962 8.884865 39 H 8.570488 7.253278 6.931590 7.069098 7.214378 40 H 6.821158 5.133838 4.631701 4.609495 4.785486 41 H 3.857943 3.799345 2.721948 3.871900 3.835825 42 H 5.366766 6.103512 5.432286 6.186891 6.105130 43 H 4.927945 5.063785 4.697642 5.102191 5.382962 44 H 2.751296 1.090912 2.188850 2.817120 4.234473 45 H 3.312673 1.090596 2.180959 2.755734 4.191774 46 H 5.994951 4.213037 2.775189 2.167290 1.091779 47 H 6.796044 4.718854 3.511428 2.173522 1.092624 48 H 5.799530 4.243880 2.822652 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615144 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036165 2.503733 3.720638 1.399606 22 C 5.972830 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203862 4.268398 1.436123 2.793710 24 C 5.537283 4.937724 3.764166 2.455449 2.420118 25 C 4.154426 3.755275 2.486270 3.722422 1.399143 26 C 3.866663 6.242886 5.754610 10.281924 6.760437 27 C 4.885346 7.247012 6.567743 10.532129 7.383046 28 C 6.141400 8.539977 7.921679 11.870658 8.765018 29 C 6.585693 8.989285 8.557560 12.909182 9.551820 30 C 5.872033 8.206546 7.956219 12.714920 9.086098 31 C 4.524481 6.840038 6.597475 11.468005 7.751223 32 H 6.774307 7.957633 7.052823 8.817731 7.121539 33 H 5.701590 7.617251 7.188096 11.214152 8.035745 34 H 2.487023 4.230353 3.210626 7.090602 3.800890 35 H 2.119610 4.263432 4.327905 9.794814 5.699088 36 H 3.490989 1.079658 2.207287 6.609307 2.937698 37 H 4.822162 2.755156 2.728328 4.586172 2.159835 38 H 6.860844 5.079870 4.649977 2.672741 3.404138 39 H 6.179310 5.874424 4.633320 2.675160 3.403462 40 H 3.774509 4.019700 2.683993 4.596739 2.149219 41 H 4.908745 7.154320 6.300317 9.778805 6.929020 42 H 7.651472 10.057412 9.635883 13.929372 10.624353 43 H 6.513396 8.760469 8.651379 13.601938 9.856088 44 H 3.364962 5.100239 4.956963 9.801720 6.065845 45 H 2.568500 3.917416 3.500299 8.041160 4.420141 46 H 2.772270 4.813591 4.207721 8.592626 5.106692 47 H 2.698932 4.504264 4.415918 9.460096 5.607689 48 H 3.440135 5.718220 5.414469 10.252815 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013334 9.053790 9.017375 7.926558 6.721311 27 C 8.694430 9.601431 9.366915 8.164325 7.084954 28 C 10.077657 10.985417 10.729313 9.507198 8.451353 29 C 10.826231 11.833640 11.705045 10.538851 9.401729 30 C 10.295037 11.402325 11.435760 10.363487 9.137739 31 C 8.936945 10.068062 10.160360 9.137822 7.880392 32 H 7.866684 8.298149 8.033189 7.295552 6.810004 33 H 9.035081 9.989325 10.047205 9.157419 8.112813 34 H 5.114263 5.997734 5.838529 4.730266 3.554174 35 H 6.792629 8.061669 8.388935 7.537090 6.164097 36 H 2.942401 4.260643 5.270333 5.276468 4.277080 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259325 9.051460 8.684879 7.429743 6.452039 42 H 11.904654 12.901150 12.745065 11.559509 10.443930 43 H 11.017387 12.176827 12.294166 11.268711 10.010353 44 H 7.000568 8.154989 8.480592 7.728958 6.503495 45 H 5.335891 6.428311 6.731705 6.032326 4.856115 46 H 6.466304 7.451892 7.321327 6.158942 4.928234 47 H 6.815233 7.969930 8.110026 7.133848 5.818990 48 H 7.846045 8.947726 8.940578 7.825815 6.543762 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593575 5.534373 6.330505 7.105635 7.152871 33 H 3.019772 3.469951 3.845124 3.858315 3.447581 34 H 3.197825 3.606700 4.991607 5.875735 5.636248 35 H 2.754178 4.036324 4.995204 5.050250 4.094282 36 H 7.295971 8.321790 9.609460 10.027793 9.200214 37 H 8.305066 9.126353 10.494366 11.127881 10.472518 38 H 10.023830 10.615963 12.000491 12.818262 12.341278 39 H 8.158846 8.213222 9.504289 10.629244 10.594868 40 H 5.918602 6.168110 7.513238 8.512969 8.339947 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740181 3.975957 4.909024 4.966072 4.040697 45 H 3.460738 4.470275 5.690247 6.117329 5.424886 46 H 3.333220 3.681701 4.778961 5.486073 5.257823 47 H 4.013774 4.746851 5.674714 6.000382 5.437280 48 H 2.671086 3.207111 3.963381 4.282208 3.889816 31 32 33 34 35 31 C 0.000000 32 H 6.445928 0.000000 33 H 2.996488 4.159736 0.000000 34 H 4.437078 4.940132 4.869712 0.000000 35 H 2.818411 7.125875 4.747591 3.513630 0.000000 36 H 7.836493 8.765742 8.550637 5.269029 5.208829 37 H 9.093230 8.317903 9.210052 5.642267 6.802838 38 H 10.992911 9.038502 10.823469 7.017092 8.929195 39 H 9.444469 7.353217 9.433105 5.014690 8.076478 40 H 7.139843 6.469265 7.535021 2.781752 5.624276 41 H 3.366510 5.177413 4.032926 3.162782 4.519464 42 H 3.386875 7.870676 4.620460 6.928484 6.058367 43 H 2.134827 7.948901 3.989415 6.558163 4.566268 44 H 2.807689 5.157418 2.724687 3.622860 2.577276 45 H 4.108363 4.585922 3.808686 2.526593 3.065613 46 H 4.264093 7.361908 6.146335 2.675816 3.060784 47 H 4.441077 8.569698 6.762600 3.924967 2.517527 48 H 3.087269 7.838006 5.632238 3.766524 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338931 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286957 4.955021 4.298850 0.000000 40 H 4.741853 4.295192 4.955271 2.475047 0.000000 41 H 8.230031 8.803054 10.088267 7.376099 5.490757 42 H 11.091920 12.211033 13.890082 11.609658 9.535643 43 H 9.704482 11.110612 13.083683 11.552932 9.254533 44 H 5.990884 6.998221 8.950586 8.256190 6.085181 45 H 4.823634 5.433658 7.239503 6.611027 4.565628 46 H 5.825020 6.905020 8.480403 6.379160 4.037520 47 H 5.396768 7.009158 8.906362 7.543285 5.144464 48 H 6.716262 8.127397 9.939378 8.087549 5.699665 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962420 4.521258 0.000000 45 H 4.539027 7.172132 6.078910 1.773605 0.000000 46 H 3.520148 6.447666 6.092947 4.761686 4.400299 47 H 4.914606 6.921819 6.018957 4.921173 4.846923 48 H 3.562713 5.185052 4.589834 4.430095 4.751003 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991845287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5567345728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000007 -0.000009 0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3672 3671. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000143 0.000000316 0.000000007 2 9 0.000000308 0.000000804 0.000000624 3 9 -0.000000160 0.000000927 0.000000108 4 8 0.000000009 -0.000000076 0.000000140 5 7 0.000000142 0.000000275 -0.000000043 6 7 0.000000463 -0.000000626 0.000000824 7 7 -0.000000078 -0.000000413 0.000000458 8 7 -0.000000099 -0.000000084 -0.000000283 9 7 -0.000000162 -0.000001898 -0.000001052 10 6 0.000000489 -0.000000097 0.000000543 11 6 0.000000793 0.000000419 0.000000672 12 6 0.000000047 -0.000000005 0.000000398 13 6 -0.000000058 0.000000327 0.000000213 14 6 -0.000000119 0.000000449 0.000000184 15 6 -0.000000421 0.000000598 -0.000000265 16 6 -0.000000206 0.000000241 -0.000000162 17 6 -0.000000077 -0.000000093 -0.000000028 18 6 0.000000000 -0.000000443 -0.000000142 19 6 0.000000036 -0.000001763 -0.000000934 20 6 -0.000000120 -0.000000646 -0.000000606 21 6 -0.000000133 -0.000000807 -0.000000312 22 6 -0.000000193 -0.000001092 -0.000000505 23 6 -0.000000127 -0.000001257 -0.000000772 24 6 -0.000000248 -0.000001014 -0.000000987 25 6 -0.000000126 -0.000000775 -0.000000642 26 6 -0.000000089 0.000000680 0.000000116 27 6 0.000000007 0.000000683 0.000000124 28 6 -0.000000072 0.000000950 0.000000161 29 6 -0.000000112 0.000001174 0.000000417 30 6 0.000000050 0.000001041 0.000000632 31 6 -0.000000080 0.000001020 0.000000457 32 1 0.000000538 -0.000000626 0.000000575 33 1 0.000000559 0.000000233 0.000000996 34 1 -0.000000074 0.000000026 -0.000000202 35 1 0.000000067 0.000000620 0.000000304 36 1 0.000000018 -0.000000372 -0.000000071 37 1 0.000000036 -0.000000857 -0.000000284 38 1 0.000000007 -0.000001428 -0.000000543 39 1 -0.000000273 -0.000001140 -0.000000958 40 1 -0.000000265 -0.000000540 -0.000000656 41 1 -0.000000104 0.000000471 0.000000006 42 1 -0.000000026 0.000001349 0.000000542 43 1 0.000000125 0.000001272 0.000000771 44 1 0.000000387 0.000000265 0.000000648 45 1 0.000000228 -0.000000135 0.000000414 46 1 -0.000000349 0.000000484 -0.000000445 47 1 -0.000000331 0.000000745 -0.000000302 48 1 -0.000000349 0.000000818 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000629 RMS 0.000000138 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= -1.91D-10 DEPred=-2.80D-11 R= 6.81D+00 Trust test= 6.81D+00 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00001 0.00204 0.00450 0.00519 Eigenvalues --- 0.00741 0.00896 0.00918 0.01118 0.01140 Eigenvalues --- 0.01437 0.01759 0.01820 0.01929 0.01954 Eigenvalues --- 0.02010 0.02105 0.02133 0.02154 0.02159 Eigenvalues --- 0.02164 0.02188 0.02217 0.02236 0.02251 Eigenvalues --- 0.02271 0.02338 0.02413 0.02503 0.02771 Eigenvalues --- 0.02887 0.03222 0.03575 0.03870 0.04469 Eigenvalues --- 0.04538 0.04905 0.05182 0.05442 0.05626 Eigenvalues --- 0.05754 0.05841 0.05884 0.06583 0.07487 Eigenvalues --- 0.08248 0.08665 0.09033 0.09231 0.11334 Eigenvalues --- 0.12320 0.13144 0.13715 0.13935 0.14476 Eigenvalues --- 0.15096 0.15521 0.15742 0.15854 0.15903 Eigenvalues --- 0.15987 0.16006 0.16079 0.16141 0.16532 Eigenvalues --- 0.16858 0.17631 0.18672 0.19143 0.19789 Eigenvalues --- 0.20828 0.21746 0.22166 0.22440 0.22599 Eigenvalues --- 0.22956 0.23085 0.24145 0.24286 0.24490 Eigenvalues --- 0.24786 0.24938 0.25369 0.25877 0.26931 Eigenvalues --- 0.27389 0.28359 0.29013 0.29548 0.30399 Eigenvalues --- 0.31243 0.32664 0.33453 0.34026 0.34269 Eigenvalues --- 0.34453 0.34586 0.34802 0.35044 0.35313 Eigenvalues --- 0.35364 0.35434 0.35525 0.35544 0.35562 Eigenvalues --- 0.35757 0.36005 0.36042 0.36698 0.37084 Eigenvalues --- 0.37836 0.38344 0.40146 0.41369 0.41908 Eigenvalues --- 0.42663 0.42971 0.43180 0.44189 0.45464 Eigenvalues --- 0.45737 0.46061 0.47073 0.47546 0.47903 Eigenvalues --- 0.48380 0.48511 0.49802 0.50448 0.51303 Eigenvalues --- 0.51687 0.52869 0.54069 0.54895 0.60184 Eigenvalues --- 0.61497 0.67682 1.27413 Eigenvalue 1 is 1.58D-06 Eigenvector: D65 D67 D63 D66 D75 1 -0.34880 -0.31363 -0.27861 -0.19539 0.17546 D59 D73 D68 D57 D58 1 0.16822 0.16487 -0.16022 0.15974 0.15838 Eigenvalue 2 is 1.15D-05 Eigenvector: D76 D75 D74 D13 D6 1 -0.36437 -0.25905 -0.23023 -0.21129 -0.20898 D64 D7 D5 D81 D77 1 0.18943 -0.18855 -0.17033 0.14507 -0.14448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-1.20937654D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.22904 0.33472 0.00287 0.29824 0.13514 Iteration 1 RMS(Cart)= 0.00002644 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00001 0.00001 2.90147 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00001 0.00001 1.95485 A16 1.90602 0.00000 0.00000 -0.00001 -0.00001 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00000 0.00001 0.00001 1.92923 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91666 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00001 0.00001 1.94221 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 -0.00001 -0.00001 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92614 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 A85 3.14382 0.00000 0.00000 0.00001 0.00001 3.14383 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12912 0.00000 0.00000 -0.00002 -0.00002 3.12910 D3 0.00840 0.00000 0.00000 0.00000 -0.00001 0.00839 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21050 0.00000 0.00000 0.00001 0.00001 1.21051 D6 -0.90691 0.00000 0.00000 0.00001 0.00001 -0.90690 D7 -3.00544 0.00000 0.00000 0.00000 0.00001 -3.00543 D8 0.00667 0.00000 0.00000 0.00001 0.00000 0.00668 D9 3.08190 0.00000 0.00000 0.00002 0.00002 3.08192 D10 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D12 -3.07602 0.00000 0.00000 -0.00002 -0.00002 -3.07603 D13 0.06941 0.00000 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-3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.382474D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925136 6.666747 2 9 0 -2.032085 10.800156 2.837367 3 9 0 2.387634 9.510102 -0.021476 4 8 0 1.075924 8.398692 4.442607 5 7 0 1.120339 11.153819 5.092960 6 7 0 2.125775 10.890964 5.957557 7 7 0 2.739747 12.499701 4.489691 8 7 0 -0.505148 7.357833 6.483480 9 7 0 3.779330 4.284803 11.994613 10 6 0 3.068360 11.722592 5.555631 11 6 0 1.508236 12.107760 4.225965 12 6 0 -0.107247 10.392681 5.135204 13 6 0 -0.066046 9.168021 4.179962 14 6 0 -1.360494 8.308947 4.362937 15 6 0 -1.357713 7.090954 3.428106 16 6 0 -1.491106 7.853101 5.792529 17 6 0 -2.205366 7.240683 8.035371 18 6 0 -0.886386 7.012515 7.763408 19 6 0 2.993027 4.750026 11.280881 20 6 0 0.113072 6.438021 8.683196 21 6 0 -0.104028 6.415765 10.065681 22 6 0 0.834635 5.860874 10.920545 23 6 0 2.016612 5.324464 10.398224 24 6 0 2.249147 5.351223 9.019371 25 6 0 1.301616 5.904920 8.172545 26 6 0 0.048626 9.657476 2.738915 27 6 0 1.174556 9.344547 1.979856 28 6 0 1.292225 9.826344 0.686044 29 6 0 0.322375 10.622743 0.099399 30 6 0 -0.806471 10.941915 0.845685 31 6 0 -0.921975 10.458225 2.137350 32 1 0 4.026150 11.775264 6.052957 33 1 0 0.868700 12.478485 3.437729 34 1 0 0.945604 7.984814 5.312577 35 1 0 -2.220447 8.939538 4.125064 36 1 0 -2.753222 7.027870 8.941035 37 1 0 -1.004620 6.851805 10.484426 38 1 0 0.662295 5.848863 11.990670 39 1 0 3.167261 4.937614 8.618003 40 1 0 1.476120 5.923227 7.103251 41 1 0 1.956081 8.733243 2.410506 42 1 0 0.450900 10.982949 -0.914010 43 1 0 -1.596986 11.561087 0.438661 44 1 0 -0.943529 11.046109 4.882710 45 1 0 -0.223667 10.055670 6.165868 46 1 0 -0.469880 6.482163 3.610059 47 1 0 -2.246622 6.478285 3.596347 48 1 0 -1.352162 7.411018 2.383752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883097 0.000000 3 F 8.726244 5.419515 0.000000 4 O 4.657324 4.243059 4.783707 0.000000 5 N 5.457455 3.892371 5.519538 2.831193 0.000000 6 N 5.954409 5.199196 6.142002 3.099787 1.351859 7 N 7.647164 5.328134 5.423312 4.425923 2.190391 8 N 2.553918 5.241686 7.437399 2.783585 4.357208 9 N 9.351033 12.652175 13.176759 9.014726 10.093881 10 C 7.234701 5.852725 6.038429 4.031989 2.081431 11 C 6.608515 4.021431 5.055880 3.740456 1.346161 12 C 4.090974 3.025077 5.796095 2.419830 1.445019 13 C 4.033564 2.886475 4.877464 1.401765 2.486859 14 C 2.846978 2.997419 5.891885 2.439371 3.844575 15 C 3.720772 3.816010 5.637333 2.943125 5.041761 16 C 1.735413 4.208417 7.182822 2.951204 4.266589 17 C 1.718988 6.302311 9.547707 5.001581 5.918676 18 C 2.540563 6.318602 8.806904 4.098764 5.320586 19 C 8.194530 11.539010 12.278766 7.984363 9.099774 20 C 3.987152 7.602870 9.506978 4.770106 6.011915 21 C 4.706505 8.671149 10.841312 6.078096 6.976832 22 C 6.080494 9.897089 11.638578 6.961496 7.877667 23 C 6.763035 10.175545 11.235095 6.767950 7.932875 24 C 6.292289 9.286388 9.952506 5.622303 7.096550 25 C 4.975325 7.971262 9.017691 4.492469 6.088320 26 C 5.258616 2.375872 3.621110 2.354239 2.988166 27 C 6.427501 3.624455 2.346124 2.639983 3.601086 28 C 7.596583 4.077688 1.341832 4.024517 4.605719 29 C 7.833842 3.615443 2.349017 4.937377 5.084726 30 C 6.909920 2.342866 3.606157 4.790536 4.668709 31 C 5.585923 1.356203 4.063617 3.680691 3.659307 32 H 8.025313 6.927703 6.686885 4.764273 3.122743 33 H 6.785101 3.404670 4.804639 4.206831 2.134913 34 H 4.161079 4.787426 5.732196 0.972176 3.181407 35 H 2.842372 2.270582 6.225251 3.355505 4.123192 36 H 2.456183 7.211445 10.626217 6.064435 6.843655 37 H 4.434245 8.667334 11.355523 6.574580 7.217387 38 H 6.781108 10.749788 12.675690 7.977843 8.713826 39 H 7.115208 9.737472 9.805920 5.812632 7.433506 40 H 4.912340 7.368155 8.028590 3.656106 5.614885 41 H 6.574008 4.512185 2.589263 2.239650 3.708532 42 H 8.868350 4.502384 2.591686 5.980166 6.046573 43 H 7.344762 2.553844 4.505049 5.759928 5.404833 44 H 4.135843 2.329995 6.124297 3.358675 2.077344 45 H 3.526244 3.860512 6.737935 2.721055 2.040445 46 H 4.215329 4.656458 5.524658 2.599179 5.152878 47 H 3.474353 4.393250 6.614899 3.929814 5.952890 48 H 4.613674 3.486305 4.917047 3.333165 5.240384 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436369 6.398699 0.000000 9 N 9.100640 11.175381 7.627113 0.000000 10 C 1.319703 1.359453 5.716816 9.863401 0.000000 11 C 2.204622 1.319010 5.631332 11.256484 2.085750 12 C 2.431242 3.600221 3.344620 9.973122 3.468414 13 C 3.306427 4.366749 2.962396 9.985064 4.271159 14 C 4.622088 5.864337 2.476477 10.042609 5.717537 15 C 5.742203 6.868092 3.183300 10.375391 6.750449 16 C 4.726276 6.417819 1.301852 8.886850 5.984799 17 C 6.033295 8.042590 2.304958 7.760761 7.351790 18 C 5.232264 7.346786 1.379421 6.863848 6.534457 19 C 8.173189 10.307370 6.484824 1.159361 9.022242 20 C 5.595425 7.824887 2.463128 5.389181 6.814843 21 C 6.471176 8.728860 3.725662 4.831381 7.652909 22 C 7.183322 9.437127 4.870673 3.508397 8.254186 23 C 7.121613 9.322967 5.081248 2.595482 8.092770 24 C 6.330771 8.476994 4.247748 3.511520 7.298147 25 C 5.517794 7.689133 2.868499 4.834465 6.619285 26 C 4.024388 4.287842 4.429084 11.333654 4.617076 27 C 4.372451 4.324822 5.201064 11.518733 4.693374 28 C 5.442157 4.869280 6.552432 12.836592 5.519356 29 C 6.135325 5.351759 7.218097 13.914602 6.206494 30 C 5.893378 5.318001 6.687389 13.771177 6.148769 31 C 4.906122 4.807217 5.354907 12.545081 5.404261 32 H 2.098216 2.150219 6.342847 9.564058 1.080495 33 H 3.232645 2.146600 6.114339 12.199527 3.145693 34 H 3.202267 4.927503 1.966927 8.146759 4.305363 35 H 5.104483 6.116472 3.317555 10.935890 6.145192 36 H 6.901395 8.940252 3.346982 7.715114 8.209275 37 H 6.826912 9.047423 4.063632 5.635276 8.037833 38 H 7.997688 10.237878 5.828298 3.487435 9.038782 39 H 6.603412 8.626174 4.888786 3.493177 7.444719 40 H 5.139366 7.188703 2.523417 5.649303 6.209911 41 H 4.155253 4.373024 4.953637 10.722312 4.479417 42 H 7.073338 6.061299 8.293272 14.918987 7.018150 43 H 6.690757 6.008252 7.443071 14.676141 6.926393 44 H 3.255763 3.979185 4.044505 10.890354 4.123797 45 H 2.502197 4.191024 2.731014 9.126947 3.740115 46 H 5.629005 6.876497 3.004096 9.653234 6.615625 47 H 6.645669 7.868887 3.484519 10.566661 7.719494 48 H 6.080967 6.861005 4.186649 11.334641 6.942010 11 12 13 14 15 11 C 0.000000 12 C 2.525469 0.000000 13 C 3.335048 1.553697 0.000000 14 C 4.762284 2.551269 1.564315 0.000000 15 C 5.832546 3.921639 2.558886 1.535391 0.000000 16 C 5.436203 2.965908 2.521940 1.506184 2.487801 17 C 7.210469 4.769504 4.812016 3.916857 4.686984 18 C 6.649003 4.352016 4.261484 3.669975 4.361553 19 C 10.301102 8.900596 8.905036 8.914988 9.277659 20 C 7.345702 5.317530 5.269165 4.933194 5.495953 21 C 8.312671 6.334468 6.497541 6.138741 6.788594 22 C 9.181217 7.409089 7.562004 7.335795 7.902919 23 C 9.185224 7.609007 7.601130 7.532375 7.942864 24 C 8.317240 6.786431 6.583916 6.592421 6.877379 25 C 7.354822 5.599137 5.334702 5.232522 5.566723 26 C 3.216469 2.511378 1.526215 2.538029 3.006627 27 C 3.576547 3.563400 2.531941 3.630154 3.686258 28 C 4.216937 4.698327 3.806016 4.781104 4.692914 29 C 4.543136 5.059331 4.349492 5.134535 5.135808 30 C 4.259501 4.380701 3.848679 4.428377 4.669333 31 C 3.604054 3.107282 2.563105 3.124889 3.632415 32 H 3.128633 4.454074 5.201144 6.624760 7.603853 33 H 1.080629 2.860851 3.519067 4.817713 5.829451 34 H 4.300693 2.633967 1.925158 2.514949 3.107328 35 H 4.893964 2.756378 2.167178 1.092588 2.155765 36 H 8.136166 5.727783 5.871028 4.953770 5.687162 37 H 8.550312 6.477443 6.781743 6.302582 7.069194 38 H 10.008999 8.260502 8.517890 8.265954 8.884859 39 H 8.570493 7.253279 6.931582 7.069090 7.214381 40 H 6.821162 5.133837 4.631693 4.609486 4.785487 41 H 3.857955 3.799346 2.721949 3.871909 3.835865 42 H 5.366797 6.103518 5.432288 6.186890 6.105136 43 H 4.927974 5.063794 4.697646 5.102185 5.382948 44 H 2.751285 1.090912 2.188845 2.817104 4.234463 45 H 3.312671 1.090596 2.180960 2.755717 4.191771 46 H 5.994966 4.213042 2.775195 2.167293 1.091779 47 H 6.796055 4.718846 3.511438 2.173525 1.092624 48 H 5.799570 4.243892 2.822681 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.226350 1.365919 0.000000 19 C 7.736830 6.615134 5.704500 0.000000 20 C 3.596081 2.537538 1.474778 4.229827 0.000000 21 C 4.716965 3.036161 2.503729 3.720637 1.399605 22 C 5.972821 4.412450 3.775673 2.454074 2.420637 23 C 6.317477 5.203852 4.268392 1.436123 2.793706 24 C 5.537274 4.937713 3.764160 2.455448 2.420116 25 C 4.154417 3.755263 2.486264 3.722420 1.399142 26 C 3.866665 6.242901 5.754615 10.281913 6.760437 27 C 4.885350 7.247026 6.567749 10.532119 7.383049 28 C 6.141401 8.539988 7.921683 11.870649 8.765020 29 C 6.585694 8.989297 8.557563 12.909172 9.551821 30 C 5.872032 8.206559 7.956221 12.714912 9.086099 31 C 4.524480 6.840053 6.597478 11.467996 7.751223 32 H 6.774312 7.957649 7.052831 8.817738 7.121552 33 H 5.701574 7.617268 7.188091 11.214138 8.035739 34 H 2.487019 4.230361 3.210627 7.090589 3.800888 35 H 2.119604 4.263430 4.327896 9.794797 5.699076 36 H 3.490993 1.079658 2.207287 6.609298 2.937693 37 H 4.822153 2.755157 2.728323 4.586174 2.159833 38 H 6.860835 5.079866 4.649972 2.672743 3.404135 39 H 6.179300 5.874411 4.633314 2.675158 3.403460 40 H 3.774499 4.019687 2.683987 4.596738 2.149218 41 H 4.908750 7.154333 6.300324 9.778795 6.929024 42 H 7.651471 10.057422 9.635884 13.929362 10.624353 43 H 6.513392 8.760481 8.651380 13.601931 9.856088 44 H 3.364953 5.100271 4.956971 9.801720 6.065853 45 H 2.568481 3.917438 3.500303 8.041165 4.420149 46 H 2.772283 4.813591 4.207738 8.592645 5.106712 47 H 2.698914 4.504208 4.415885 9.460067 5.607657 48 H 3.440131 5.718196 5.414467 10.252827 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399152 0.000000 24 C 2.786655 2.423850 1.398579 0.000000 25 C 2.412625 2.787744 2.408692 1.386186 0.000000 26 C 8.013332 9.053787 9.017370 7.926552 6.721308 27 C 8.694430 9.601429 9.366912 8.164322 7.084954 28 C 10.077657 10.985416 10.729310 9.507195 8.451352 29 C 10.826231 11.833639 11.705041 10.538846 9.401726 30 C 10.295037 11.402325 11.435758 10.363483 9.137736 31 C 8.936944 10.068060 10.160356 9.137817 7.880388 32 H 7.866674 8.298144 8.033207 7.295592 6.810043 33 H 9.035072 9.989319 10.047199 9.157414 8.112808 34 H 5.114259 5.997728 5.838521 4.730259 3.554169 35 H 6.792614 8.061654 8.388919 7.537076 6.164084 36 H 2.942402 4.260640 5.270323 5.276454 4.277067 37 H 1.084686 2.134245 3.386450 3.871063 3.400015 38 H 2.148071 1.083980 2.155239 3.405049 3.871686 39 H 3.870663 3.405180 2.154723 1.084021 2.148196 40 H 3.393443 3.871321 3.392270 2.143893 1.083594 41 H 8.259326 9.051459 8.684876 7.429741 6.452041 42 H 11.904652 12.901148 12.745060 11.559503 10.443926 43 H 11.017386 12.176827 12.294164 11.268706 10.010349 44 H 7.000574 8.154997 8.480598 7.728963 6.503500 45 H 5.335894 6.428318 6.731716 6.032339 4.856126 46 H 6.466322 7.451911 7.321345 6.158961 4.928254 47 H 6.815197 7.969895 8.109994 7.133821 5.818963 48 H 7.846044 8.947730 8.940588 7.825831 6.543775 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823779 2.428192 1.385285 0.000000 30 C 2.442396 2.786108 2.382123 1.390362 0.000000 31 C 1.394685 2.379186 2.721809 2.393474 1.384086 32 H 5.593621 5.534449 6.330592 7.105710 7.152928 33 H 3.019761 3.469943 3.845126 3.858328 3.447598 34 H 3.197828 3.606705 4.991612 5.875739 5.636252 35 H 2.754185 4.036334 4.995213 5.050257 4.094284 36 H 7.295990 8.321805 9.609473 10.027808 9.200233 37 H 8.305061 9.126351 10.494364 11.127878 10.472516 38 H 10.023826 10.615960 12.000489 12.818261 12.341278 39 H 8.158839 8.213216 9.504284 10.629237 10.594862 40 H 5.918596 6.168107 7.513234 8.512962 8.339939 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906734 3.403308 2.146098 1.083174 2.163145 43 H 3.409244 3.869080 3.379064 2.163222 1.083493 44 H 2.740170 3.975948 4.909015 4.966067 4.040695 45 H 3.460738 4.470282 5.690254 6.117334 5.424890 46 H 3.333219 3.681708 4.778956 5.486055 5.257798 47 H 4.013802 4.746890 5.674751 6.000410 5.437295 48 H 2.671127 3.207175 3.963433 4.282233 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445968 0.000000 33 H 2.996490 4.159739 0.000000 34 H 4.437080 4.940186 4.869707 0.000000 35 H 2.818412 7.125874 4.747568 3.513626 0.000000 36 H 7.836513 8.765764 8.550667 5.269038 5.208829 37 H 9.093227 8.317873 9.210038 5.642261 6.802819 38 H 10.992909 9.038484 10.823460 7.017085 8.929179 39 H 9.444462 7.353272 9.433099 5.014681 8.076465 40 H 7.139835 6.469320 7.535013 2.781744 5.624264 41 H 3.366509 5.177502 4.032917 3.162788 4.519475 42 H 3.386875 7.870757 4.620478 6.928487 6.058374 43 H 2.134828 7.948953 3.989440 6.558167 4.566267 44 H 2.807681 5.157407 2.724674 3.622863 2.577244 45 H 4.108362 4.585924 3.808680 2.526608 3.065577 46 H 4.264074 7.361994 6.146330 2.675841 3.060786 47 H 4.441091 8.569749 6.762603 3.924970 2.517538 48 H 3.087272 7.838109 5.632257 3.766562 2.474361 36 37 38 39 40 36 H 0.000000 37 H 2.338945 0.000000 38 H 4.728222 2.460339 0.000000 39 H 6.286941 4.955022 4.298850 0.000000 40 H 4.741837 4.295191 4.955270 2.475048 0.000000 41 H 8.230045 8.803053 10.088264 7.376095 5.490757 42 H 11.091933 12.211029 13.890079 11.609650 9.535636 43 H 9.704500 11.110609 13.083684 11.552925 9.254524 44 H 5.990929 6.998224 8.950593 8.256192 6.085180 45 H 4.823668 5.433652 7.239508 6.611040 4.565638 46 H 5.825011 6.905035 8.480421 6.379179 4.037539 47 H 5.396701 7.009117 8.906325 7.543263 5.144441 48 H 6.716229 8.127387 9.939378 8.087571 5.699682 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457452 5.962415 4.521260 0.000000 45 H 4.539037 7.172138 6.078914 1.773602 0.000000 46 H 3.520167 6.447644 6.092914 4.761679 4.400311 47 H 4.914649 6.921846 6.018961 4.921158 4.846903 48 H 3.562790 5.185071 4.589814 4.430086 4.751009 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329286 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5973449538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5548951168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000030 0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2371 79. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000566 0.000001184 -0.000000562 2 9 0.000001217 0.000001001 -0.000000045 3 9 -0.000000372 0.000001012 0.000000042 4 8 -0.000001141 -0.000000858 0.000000999 5 7 0.000001641 -0.000001677 0.000002520 6 7 -0.000000314 0.000000138 0.000001366 7 7 0.000000938 0.000001261 0.000002044 8 7 -0.000000731 -0.000000886 -0.000000433 9 7 -0.000000325 -0.000001088 -0.000001794 10 6 -0.000000659 -0.000001811 -0.000001451 11 6 0.000001983 0.000000917 0.000000288 12 6 -0.000000304 0.000001105 0.000001068 13 6 0.000000519 0.000000576 -0.000000254 14 6 -0.000000617 -0.000000550 0.000000507 15 6 0.000000090 0.000002456 0.000000109 16 6 -0.000001278 -0.000000729 0.000000545 17 6 -0.000000240 -0.000000129 -0.000001525 18 6 0.000000601 -0.000000207 0.000000301 19 6 -0.000000378 -0.000003454 0.000000315 20 6 0.000000412 -0.000000225 -0.000000042 21 6 -0.000000286 -0.000001513 0.000000173 22 6 -0.000000137 -0.000000964 -0.000000823 23 6 0.000000761 -0.000000246 -0.000000774 24 6 -0.000000308 -0.000000922 -0.000000558 25 6 0.000000608 -0.000001056 -0.000001650 26 6 -0.000001302 -0.000000175 -0.000000513 27 6 0.000000066 0.000000426 0.000000541 28 6 0.000001885 -0.000000089 0.000000836 29 6 -0.000000922 0.000001402 -0.000000311 30 6 -0.000000577 0.000001240 0.000002740 31 6 -0.000000635 0.000000834 0.000000122 32 1 -0.000000225 -0.000000705 -0.000000381 33 1 0.000000099 0.000000681 -0.000000369 34 1 0.000000172 0.000000895 -0.000001209 35 1 -0.000000112 0.000000628 -0.000000434 36 1 0.000000204 -0.000000291 -0.000000237 37 1 0.000000311 -0.000001096 -0.000000233 38 1 0.000000113 -0.000001498 -0.000000080 39 1 -0.000000072 -0.000001182 -0.000001010 40 1 -0.000000376 -0.000000657 -0.000000069 41 1 -0.000000149 0.000000646 -0.000000119 42 1 0.000000087 0.000001581 0.000000043 43 1 0.000000146 0.000001352 0.000000810 44 1 -0.000000428 0.000000466 0.000000547 45 1 0.000000895 -0.000000123 0.000000060 46 1 -0.000000118 0.000000446 -0.000000282 47 1 -0.000000107 0.000001052 -0.000000322 48 1 -0.000000073 0.000000836 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003454 RMS 0.000000932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002518 RMS 0.000000591 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= 2.61D-10 DEPred=-2.38D-11 R=-1.10D+01 Trust test=-1.10D+01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00001 0.00002 0.00246 0.00404 0.00459 Eigenvalues --- 0.00624 0.00806 0.00865 0.01058 0.01161 Eigenvalues --- 0.01354 0.01577 0.01707 0.01804 0.01944 Eigenvalues --- 0.02008 0.02078 0.02092 0.02141 0.02157 Eigenvalues --- 0.02175 0.02194 0.02214 0.02224 0.02249 Eigenvalues --- 0.02255 0.02289 0.02357 0.02397 0.02514 Eigenvalues --- 0.02571 0.03005 0.03515 0.04329 0.04644 Eigenvalues --- 0.04877 0.04911 0.05157 0.05263 0.05504 Eigenvalues --- 0.05608 0.05787 0.06260 0.06328 0.07058 Eigenvalues --- 0.07823 0.08092 0.08547 0.08824 0.11036 Eigenvalues --- 0.11419 0.12699 0.13059 0.14363 0.14923 Eigenvalues --- 0.15386 0.15478 0.15769 0.15879 0.15916 Eigenvalues --- 0.15976 0.15998 0.16077 0.16200 0.16862 Eigenvalues --- 0.16978 0.17733 0.18671 0.18772 0.19845 Eigenvalues --- 0.20632 0.21501 0.22009 0.22281 0.22573 Eigenvalues --- 0.22989 0.23147 0.23799 0.24227 0.24484 Eigenvalues --- 0.24763 0.24938 0.25050 0.25397 0.26638 Eigenvalues --- 0.28396 0.28944 0.29524 0.30089 0.30626 Eigenvalues --- 0.31585 0.32670 0.33567 0.33930 0.34184 Eigenvalues --- 0.34580 0.34650 0.34739 0.34963 0.35240 Eigenvalues --- 0.35365 0.35481 0.35517 0.35534 0.35610 Eigenvalues --- 0.35732 0.36019 0.36208 0.36488 0.37026 Eigenvalues --- 0.37846 0.38749 0.39054 0.41230 0.42203 Eigenvalues --- 0.42807 0.43013 0.43488 0.43893 0.45319 Eigenvalues --- 0.45536 0.45978 0.46540 0.47404 0.47692 Eigenvalues --- 0.47967 0.48523 0.48769 0.49489 0.50644 Eigenvalues --- 0.51612 0.52380 0.53544 0.54791 0.60036 Eigenvalues --- 0.62023 0.65837 1.27067 Eigenvalue 1 is 1.17D-05 Eigenvector: D18 D19 D17 D15 D16 1 0.34607 0.33228 0.33012 0.22794 0.21414 D14 D63 D65 D67 D64 1 0.21199 -0.16149 -0.16083 -0.15721 -0.15344 Eigenvalue 2 is 2.31D-05 Eigenvector: D76 D75 D14 D15 D55 1 -0.33177 -0.24149 -0.20353 -0.19924 0.19266 D54 D56 D58 D57 D16 1 0.19080 0.18786 0.18051 0.17864 -0.17775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-1.75822635D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00715 0.15582 0.73137 0.00377 0.10188 Iteration 1 RMS(Cart)= 0.00003780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00001 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00001 0.00000 0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.319276D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988490 7.925188 6.666763 2 9 0 -2.032094 10.800146 2.837362 3 9 0 2.387653 9.510120 -0.021451 4 8 0 1.075916 8.398706 4.442623 5 7 0 1.120315 11.153838 5.092943 6 7 0 2.125773 10.890959 5.957504 7 7 0 2.739705 12.499740 4.489666 8 7 0 -0.505150 7.357801 6.483473 9 7 0 3.779309 4.284734 11.994610 10 6 0 3.068346 11.722595 5.555570 11 6 0 1.508189 12.107806 4.225962 12 6 0 -0.107267 10.392695 5.135201 13 6 0 -0.066055 9.168027 4.179968 14 6 0 -1.360492 8.308931 4.362935 15 6 0 -1.357667 7.090945 3.428101 16 6 0 -1.491105 7.853088 5.792527 17 6 0 -2.205350 7.240732 8.035387 18 6 0 -0.886378 7.012520 7.763413 19 6 0 2.993003 4.749968 11.280890 20 6 0 0.113077 6.438018 8.683204 21 6 0 -0.104013 6.415779 10.065691 22 6 0 0.834645 5.860879 10.920555 23 6 0 2.016606 5.324436 10.398233 24 6 0 2.249131 5.351175 9.019379 25 6 0 1.301607 5.904884 8.172552 26 6 0 0.048619 9.657472 2.738920 27 6 0 1.174561 9.344554 1.979872 28 6 0 1.292238 9.826351 0.686060 29 6 0 0.322381 10.622741 0.099408 30 6 0 -0.806471 10.941907 0.845687 31 6 0 -0.921982 10.458215 2.137349 32 1 0 4.026152 11.775248 6.052865 33 1 0 0.868632 12.478546 3.437748 34 1 0 0.945609 7.984850 5.312604 35 1 0 -2.220456 8.939503 4.125047 36 1 0 -2.753199 7.027950 8.941062 37 1 0 -1.004594 6.851839 10.484437 38 1 0 0.662311 5.848881 11.990681 39 1 0 3.167231 4.937536 8.618009 40 1 0 1.476102 5.923173 7.103257 41 1 0 1.956088 8.733260 2.410529 42 1 0 0.450912 10.982949 -0.914001 43 1 0 -1.596986 11.561075 0.438656 44 1 0 -0.943558 11.046113 4.882707 45 1 0 -0.223673 10.055688 6.165868 46 1 0 -0.469841 6.482153 3.610086 47 1 0 -2.246583 6.478275 3.596300 48 1 0 -1.352071 7.411017 2.383749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726233 5.419515 0.000000 4 O 4.657298 4.243054 4.783707 0.000000 5 N 5.457414 3.892355 5.519509 2.831190 0.000000 6 N 5.954371 5.199172 6.141922 3.099739 1.351857 7 N 7.647123 5.328113 5.423278 4.425933 2.190392 8 N 2.553919 5.241700 7.437394 2.783581 4.357248 9 N 9.351041 12.652202 13.176764 9.014744 10.093951 10 C 7.234661 5.852697 6.038341 4.031955 2.081426 11 C 6.608474 4.021416 5.055882 3.740484 1.346164 12 C 4.090932 3.025068 5.796087 2.419830 1.445020 13 C 4.033538 2.886471 4.877462 1.401764 2.486855 14 C 2.846975 2.997428 5.891883 2.439364 3.844582 15 C 3.720818 3.816019 5.637308 2.943098 5.041745 16 C 1.735411 4.208423 7.182817 2.951192 4.266601 17 C 1.718988 6.302294 9.547693 5.001556 5.918650 18 C 2.540567 6.318604 8.806895 4.098751 5.320597 19 C 8.194538 11.539039 12.278779 7.984385 9.099846 20 C 3.987158 7.602880 9.506972 4.770103 6.011943 21 C 4.706510 8.671154 10.841300 6.078086 6.976848 22 C 6.080500 9.897099 11.638569 6.961493 7.877695 23 C 6.763044 10.175566 11.235099 6.767963 7.932929 24 C 6.292299 9.286416 9.952519 5.622328 7.096621 25 C 4.975335 7.971286 9.017699 4.492488 6.088380 26 C 5.258593 2.375871 3.621111 2.354238 2.988155 27 C 6.427484 3.624454 2.346124 2.639982 3.601064 28 C 7.596569 4.077690 1.341831 4.024516 4.605691 29 C 7.833825 3.615442 2.349017 4.937375 5.084698 30 C 6.909901 2.342865 3.606158 4.790533 4.668683 31 C 5.585899 1.356202 4.063618 3.680688 3.659290 32 H 8.025275 6.927671 6.686763 4.764221 3.122738 33 H 6.785057 3.404658 4.804688 4.206879 2.134916 34 H 4.161063 4.787424 5.732198 0.972175 3.181392 35 H 2.842364 2.270596 6.225248 3.355501 4.123209 36 H 2.456182 7.211422 10.626202 6.064408 6.843616 37 H 4.434249 8.667333 11.355505 6.574560 7.217385 38 H 6.781114 10.749795 12.675677 7.977835 8.713847 39 H 7.115218 9.737507 9.805944 5.812670 7.433597 40 H 4.912350 7.368186 8.028610 3.656143 5.614963 41 H 6.573992 4.512184 2.589264 2.239651 3.708512 42 H 8.868336 4.502384 2.591687 5.980165 6.046543 43 H 7.344744 2.553844 4.505049 5.759925 5.404808 44 H 4.135792 2.329989 6.124297 3.358677 2.077348 45 H 3.526208 3.860513 6.737922 2.721047 2.040442 46 H 4.215355 4.656479 5.524665 2.599165 5.152873 47 H 3.474440 4.393240 6.614859 3.929799 5.952885 48 H 4.613725 3.486315 4.916987 3.333110 5.240338 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436395 6.398741 0.000000 9 N 9.100716 11.175477 7.627121 0.000000 10 C 1.319702 1.359452 5.716844 9.863492 0.000000 11 C 2.204624 1.319009 5.631380 11.256569 2.085747 12 C 2.431238 3.600222 3.344658 9.973173 3.468409 13 C 3.306394 4.366751 2.962407 9.985090 4.271133 14 C 4.622073 5.864346 2.476477 10.042619 5.717524 15 C 5.742154 6.868074 3.183284 10.375376 6.750400 16 C 4.726275 6.417832 1.301853 8.886858 5.984799 17 C 6.033272 8.042566 2.304956 7.760768 7.351765 18 C 5.232270 7.346801 1.379421 6.863853 6.534464 19 C 8.173267 10.307465 6.484835 1.159361 9.022332 20 C 5.595450 7.824922 2.463133 5.389184 6.814870 21 C 6.471196 8.728881 3.725668 4.831384 7.652930 22 C 7.183355 9.437164 4.870680 3.508401 8.254223 23 C 7.121668 9.323036 5.081257 2.595482 8.092834 24 C 6.330837 8.477083 4.247757 3.511516 7.298224 25 C 5.517846 7.689206 2.868506 4.834463 6.619344 26 C 4.024344 4.287837 4.429088 11.333674 4.617034 27 C 4.372383 4.324805 5.201062 11.518745 4.693306 28 C 5.442085 4.869249 6.552430 12.836602 5.519278 29 C 6.135263 5.351724 7.218097 13.914616 6.206425 30 C 5.893329 5.317969 6.687394 13.771196 6.148714 31 C 4.906084 4.807200 5.354914 12.545103 5.404221 32 H 2.098214 2.150215 6.342867 9.564155 1.080494 33 H 3.232647 2.146601 6.114389 12.199610 3.145692 34 H 3.202210 4.927498 1.966933 8.146774 4.305320 35 H 5.104486 6.116488 3.317563 10.935908 6.145195 36 H 6.901363 8.940212 3.346979 7.715119 8.209240 37 H 6.826918 9.047422 4.063639 5.635280 8.037838 38 H 7.997718 10.237905 5.828306 3.487442 9.038814 39 H 6.603496 8.626292 4.888794 3.493169 7.444819 40 H 5.139428 7.188795 2.523420 5.649300 6.209981 41 H 4.155176 4.373012 4.953630 10.722319 4.479344 42 H 7.073274 6.061258 8.293273 14.919000 7.018076 43 H 6.690715 6.008216 7.443079 14.676163 6.926343 44 H 3.255772 3.979188 4.044539 10.890403 4.123802 45 H 2.502196 4.191020 2.731062 9.126994 3.740111 46 H 5.628956 6.876496 3.004057 9.653196 6.615581 47 H 6.645642 7.868876 3.484526 10.566675 7.719463 48 H 6.080882 6.860949 4.186627 11.334610 6.941920 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335065 1.553700 0.000000 14 C 4.762304 2.551282 1.564317 0.000000 15 C 5.832547 3.921638 2.558873 1.535387 0.000000 16 C 5.436222 2.965921 2.521939 1.506183 2.487806 17 C 7.210444 4.769476 4.811996 3.916854 4.687013 18 C 6.649019 4.352023 4.261481 3.669976 4.361559 19 C 10.301187 8.900648 8.905065 8.915001 9.277651 20 C 7.345736 5.317551 5.269172 4.933199 5.495954 21 C 8.312689 6.334478 6.497542 6.138745 6.788601 22 C 9.181249 7.409108 7.562011 7.335801 7.902921 23 C 9.185288 7.609047 7.601150 7.532385 7.942859 24 C 8.317326 6.786485 6.583946 6.592433 6.877368 25 C 7.354895 5.599185 5.334728 5.232532 5.566713 26 C 3.216484 2.511377 1.526213 2.538027 3.006605 27 C 3.576561 3.563395 2.531938 3.630151 3.686231 28 C 4.216939 4.698320 3.806014 4.781103 4.692891 29 C 4.543127 5.059321 4.349488 5.134534 5.135790 30 C 4.259487 4.380690 3.848674 4.428378 4.669324 31 C 3.604050 3.107276 2.563101 3.124891 3.632405 32 H 3.128628 4.454067 5.201107 6.624738 7.603788 33 H 1.080631 2.860856 3.519100 4.817743 5.829472 34 H 4.300704 2.633959 1.925159 2.514956 3.107330 35 H 4.893988 2.756401 2.167182 1.092588 2.155761 36 H 8.136125 5.727743 5.871004 4.953766 5.687198 37 H 8.550309 6.477437 6.781734 6.302585 7.069209 38 H 10.009022 8.260515 8.517892 8.265960 8.884865 39 H 8.570605 7.253347 6.931623 7.069104 7.214362 40 H 6.821257 5.133901 4.631732 4.609498 4.785469 41 H 3.857975 3.799341 2.721948 3.871905 3.835834 42 H 5.366783 6.103508 5.432285 6.186890 6.105121 43 H 4.927951 5.063783 4.697642 5.102188 5.382946 44 H 2.751285 1.090912 2.188850 2.817120 4.234468 45 H 3.312668 1.090596 2.180960 2.755737 4.191780 46 H 5.994987 4.213048 2.775198 2.167293 1.091778 47 H 6.796058 4.718853 3.511429 2.173520 1.092624 48 H 5.799540 4.243870 2.822645 2.173361 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615139 5.704505 0.000000 20 C 3.596086 2.537542 1.474781 4.229829 0.000000 21 C 4.716971 3.036165 2.503733 3.720637 1.399605 22 C 5.972828 4.412455 3.775677 2.454073 2.420638 23 C 6.317487 5.203858 4.268397 1.436123 2.793709 24 C 5.537284 4.937719 3.764165 2.455448 2.420117 25 C 4.154425 3.755269 2.486268 3.722421 1.399142 26 C 3.866661 6.242882 5.754609 10.281938 6.760440 27 C 4.885344 7.247008 6.567740 10.532136 7.383045 28 C 6.141398 8.539974 7.921675 11.870665 8.765017 29 C 6.585690 8.989281 8.557557 12.909192 9.551820 30 C 5.872031 8.206543 7.956218 12.714935 9.086102 31 C 4.524479 6.840035 6.597475 11.468022 7.751228 32 H 6.774307 7.957628 7.052837 8.817834 7.121577 33 H 5.701596 7.617240 7.188107 11.214221 8.035773 34 H 2.487018 4.230342 3.210618 7.090608 3.800886 35 H 2.119609 4.263427 4.327902 9.794817 5.699087 36 H 3.490989 1.079658 2.207286 6.609299 2.937695 37 H 4.822159 2.755159 2.728327 4.586172 2.159833 38 H 6.860842 5.079870 4.649977 2.672740 3.404137 39 H 6.179310 5.874417 4.633318 2.675159 3.403461 40 H 3.774507 4.019691 2.683989 4.596740 2.149217 41 H 4.908742 7.154316 6.300312 9.778809 6.929016 42 H 7.651469 10.057408 9.635880 13.929381 10.624353 43 H 6.513394 8.760467 8.651380 13.601956 9.856094 44 H 3.364965 5.100239 4.956976 9.801770 6.065871 45 H 2.568505 3.917413 3.500315 8.041214 4.420172 46 H 2.772272 4.813598 4.207722 8.592613 5.106688 47 H 2.698939 4.504280 4.415927 9.460087 5.607692 48 H 3.440135 5.718225 5.414468 10.252803 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786653 2.423848 1.398578 0.000000 25 C 2.412624 2.787743 2.408693 1.386187 0.000000 26 C 8.013329 9.053790 9.017386 7.926577 6.721328 27 C 8.694421 9.601425 9.366920 8.164340 7.084967 28 C 10.077648 10.985410 10.729317 9.507211 8.451363 29 C 10.826225 11.833637 11.705051 10.538865 9.401740 30 C 10.295036 11.402327 11.435772 10.363505 9.137753 31 C 8.936944 10.068065 10.160373 9.137842 7.880408 32 H 7.866699 8.298186 8.033273 7.295665 6.810095 33 H 9.035088 9.989348 10.047262 9.157500 8.112882 34 H 5.114247 5.997723 5.838532 4.730285 3.554193 35 H 6.792626 8.061668 8.388937 7.537095 6.164100 36 H 2.942402 4.260642 5.270327 5.276459 4.277071 37 H 1.084686 2.134244 3.386449 3.871061 3.400015 38 H 2.148072 1.083980 2.155237 3.405047 3.871686 39 H 3.870661 3.405178 2.154722 1.084021 2.148196 40 H 3.393441 3.871319 3.392270 2.143894 1.083594 41 H 8.259312 9.051450 8.684881 7.429756 6.452051 42 H 11.904647 12.901146 12.745070 11.559521 10.443939 43 H 11.017388 12.176833 12.294180 11.268730 10.010368 44 H 7.000582 8.155014 8.480635 7.729013 6.503543 45 H 5.335905 6.428336 6.731754 6.032390 4.856174 46 H 6.466303 7.451887 7.321316 6.158927 4.928221 47 H 6.815243 7.969935 8.110020 7.133835 5.818979 48 H 7.846043 8.947721 8.940568 7.825804 6.543751 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390362 0.000000 31 C 1.394684 2.379187 2.721812 2.393473 1.384085 32 H 5.593566 5.534358 6.330488 7.105620 7.152860 33 H 3.019808 3.469999 3.845173 3.858356 3.447609 34 H 3.197828 3.606705 4.991612 5.875738 5.636251 35 H 2.754184 4.036332 4.995212 5.050255 4.094285 36 H 7.295967 8.321786 9.609457 10.027789 9.200212 37 H 8.305051 9.126335 10.494349 11.127866 10.472508 38 H 10.023825 10.615952 12.000480 12.818255 12.341277 39 H 8.158873 8.213246 9.504310 10.629265 10.594893 40 H 5.918626 6.168132 7.513256 8.512985 8.339965 41 H 2.144865 1.081634 2.146937 3.403002 3.867634 42 H 3.906733 3.403308 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163222 1.083492 44 H 2.740176 3.975951 4.909017 4.966065 4.040691 45 H 3.460736 4.470272 5.690244 6.117325 5.424884 46 H 3.333223 3.681711 4.778965 5.486068 5.257815 47 H 4.013770 4.746854 5.674712 6.000369 5.437260 48 H 2.671075 3.207110 3.963377 4.282193 3.889794 31 32 33 34 35 31 C 0.000000 32 H 6.445919 0.000000 33 H 2.996509 4.159736 0.000000 34 H 4.437079 4.940126 4.869734 0.000000 35 H 2.818415 7.125871 4.747596 3.513633 0.000000 36 H 7.836490 8.765736 8.550621 5.269017 5.208824 37 H 9.093220 8.317884 9.210030 5.642239 6.802831 38 H 10.992911 9.038524 10.823479 7.017074 8.929193 39 H 9.444496 7.353367 9.433212 5.014721 8.076485 40 H 7.139863 6.469379 7.535110 2.781793 5.624280 41 H 3.366509 5.177399 4.032977 3.162788 4.519472 42 H 3.386875 7.870661 4.620499 6.928488 6.058373 43 H 2.134827 7.948892 3.989432 6.558166 4.566271 44 H 2.807682 5.157415 2.724666 3.622857 2.577271 45 H 4.108361 4.585921 3.808675 2.526589 3.065610 46 H 4.264088 7.361928 6.146375 2.675849 3.060785 47 H 4.441061 8.569705 6.762614 3.924992 2.517518 48 H 3.087249 7.837998 5.632254 3.766539 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338941 0.000000 38 H 4.728223 2.460338 0.000000 39 H 6.286945 4.955021 4.298848 0.000000 40 H 4.741840 4.295190 4.955269 2.475049 0.000000 41 H 8.230026 8.803032 10.088251 7.376123 5.490780 42 H 11.091916 12.211018 13.890074 11.609678 9.535658 43 H 9.704481 11.110605 13.083686 11.552957 9.254551 44 H 5.990883 6.998217 8.950605 8.256256 6.085237 45 H 4.823629 5.433648 7.239519 6.611104 4.565700 46 H 5.825025 6.905023 8.480400 6.379140 4.037499 47 H 5.396785 7.009175 8.906371 7.543263 5.144441 48 H 6.716268 8.127397 9.939374 8.087533 5.699649 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950672 2.521467 0.000000 44 H 4.457455 5.962413 4.521255 0.000000 45 H 4.539025 7.172129 6.078909 1.773606 0.000000 46 H 3.520163 6.447659 6.092935 4.761691 4.400315 47 H 4.914617 6.921804 6.018932 4.921165 4.846931 48 H 3.562719 5.185036 4.589809 4.430079 4.751000 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729430 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982971240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558472266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000034 0.000009 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3661 3659. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000208 0.000000133 0.000000023 2 9 0.000000336 0.000000719 0.000000318 3 9 0.000000446 0.000000759 -0.000000324 4 8 0.000000870 0.000000291 -0.000000157 5 7 -0.000000782 0.000000202 0.000000218 6 7 0.000000870 0.000000592 0.000000826 7 7 0.000001155 -0.000000203 0.000001594 8 7 -0.000000470 0.000000237 -0.000000369 9 7 -0.000000728 -0.000001895 -0.000001104 10 6 0.000001553 -0.000000463 0.000000069 11 6 -0.000000644 -0.000000951 0.000000633 12 6 0.000000057 -0.000000278 0.000000140 13 6 -0.000000969 0.000000244 0.000000727 14 6 0.000000908 0.000001290 0.000000290 15 6 -0.000001409 0.000000608 -0.000000299 16 6 -0.000000500 -0.000000169 0.000000466 17 6 0.000000012 -0.000000248 -0.000000436 18 6 0.000000009 -0.000000459 0.000000210 19 6 0.000001225 -0.000001664 -0.000000798 20 6 -0.000000277 -0.000000549 -0.000000699 21 6 -0.000000305 -0.000000801 -0.000000031 22 6 -0.000000821 -0.000001015 -0.000000447 23 6 -0.000000426 -0.000001471 -0.000000427 24 6 -0.000000380 -0.000000821 -0.000001733 25 6 0.000000418 -0.000000962 -0.000001095 26 6 0.000000390 0.000000626 -0.000000050 27 6 0.000000257 0.000000227 0.000000149 28 6 -0.000000992 0.000001083 0.000000770 29 6 0.000000202 0.000001131 -0.000000112 30 6 0.000000008 0.000001050 0.000001200 31 6 -0.000000330 0.000001357 0.000000119 32 1 0.000000440 -0.000000529 0.000000447 33 1 0.000000521 0.000000647 0.000000658 34 1 -0.000000328 -0.000000234 -0.000000781 35 1 -0.000000054 0.000000814 0.000000182 36 1 -0.000000064 -0.000000298 0.000000053 37 1 0.000000147 -0.000000920 -0.000000158 38 1 -0.000000089 -0.000001420 -0.000000282 39 1 -0.000000003 -0.000001142 -0.000001080 40 1 -0.000000073 -0.000000569 -0.000000384 41 1 -0.000000209 0.000000571 0.000000036 42 1 -0.000000081 0.000001391 0.000000562 43 1 0.000000038 0.000001404 0.000000819 44 1 0.000000447 0.000000152 0.000000843 45 1 0.000000071 -0.000000252 0.000000363 46 1 0.000000081 0.000000507 -0.000000206 47 1 0.000000025 0.000000787 -0.000000427 48 1 -0.000000342 0.000000491 -0.000000316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001158 RMS 0.000000274 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= 4.82D-11 DEPred=-3.32D-10 R=-1.45D-01 Trust test=-1.45D-01 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00004 0.00024 0.00269 0.00364 0.00462 Eigenvalues --- 0.00670 0.00826 0.01023 0.01209 0.01322 Eigenvalues --- 0.01608 0.01656 0.01788 0.01920 0.01987 Eigenvalues --- 0.02059 0.02077 0.02110 0.02156 0.02163 Eigenvalues --- 0.02169 0.02204 0.02219 0.02245 0.02260 Eigenvalues --- 0.02295 0.02332 0.02472 0.02479 0.02563 Eigenvalues --- 0.02706 0.03075 0.03580 0.04378 0.04672 Eigenvalues --- 0.04764 0.04960 0.05242 0.05519 0.05614 Eigenvalues --- 0.05769 0.05826 0.06015 0.06759 0.07514 Eigenvalues --- 0.07992 0.08340 0.08494 0.08953 0.11324 Eigenvalues --- 0.12202 0.12808 0.13628 0.14346 0.14978 Eigenvalues --- 0.15458 0.15505 0.15648 0.15844 0.15935 Eigenvalues --- 0.15982 0.16007 0.16071 0.16274 0.16817 Eigenvalues --- 0.17081 0.17695 0.18666 0.19045 0.19574 Eigenvalues --- 0.20925 0.21583 0.21820 0.22489 0.22772 Eigenvalues --- 0.22957 0.23232 0.23967 0.24138 0.24463 Eigenvalues --- 0.24733 0.25025 0.25512 0.26419 0.26564 Eigenvalues --- 0.28297 0.28838 0.29025 0.29782 0.30827 Eigenvalues --- 0.31750 0.33016 0.33519 0.34025 0.34320 Eigenvalues --- 0.34437 0.34546 0.34749 0.34802 0.35191 Eigenvalues --- 0.35223 0.35444 0.35518 0.35544 0.35619 Eigenvalues --- 0.35746 0.36106 0.36196 0.36396 0.36864 Eigenvalues --- 0.37898 0.38315 0.39222 0.41531 0.42466 Eigenvalues --- 0.42954 0.43239 0.43527 0.44328 0.44933 Eigenvalues --- 0.45690 0.46134 0.46799 0.47704 0.47806 Eigenvalues --- 0.48190 0.48536 0.49239 0.49852 0.50785 Eigenvalues --- 0.51971 0.52523 0.53695 0.55104 0.59868 Eigenvalues --- 0.61798 0.66964 1.25939 Eigenvalue 1 is 3.63D-05 Eigenvector: D15 D14 D76 D16 D75 1 -0.27652 -0.25932 -0.25860 -0.23642 -0.17425 D56 D13 D54 D64 D55 1 0.17196 -0.16915 0.16405 0.15606 0.15574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-4.29692580D-11. DidBck=T Rises=F RFO-DIIS coefs: -0.09255 -0.05366 0.51694 0.62333 0.00594 Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 -0.00001 2.56284 R4 2.53569 0.00000 0.00000 0.00001 0.00001 2.53570 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00001 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00001 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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-0.02621 D106 3.10459 0.00000 -0.00001 -0.00002 -0.00002 3.10457 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13054 0.00000 0.00001 0.00001 0.00002 -3.13052 D113 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D114 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00110 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D116 3.13866 0.00000 0.00000 -0.00001 -0.00002 3.13864 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14131 D119 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13974 D120 0.00123 0.00000 0.00000 0.00000 0.00001 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00001 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00001 0.00001 -3.13966 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.483439D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988516 7.925149 6.666769 2 9 0 -2.032082 10.800151 2.837367 3 9 0 2.387666 9.510134 -0.021450 4 8 0 1.075906 8.398688 4.442626 5 7 0 1.120322 11.153818 5.092924 6 7 0 2.125761 10.890980 5.957525 7 7 0 2.739728 12.499694 4.489628 8 7 0 -0.505166 7.357806 6.483479 9 7 0 3.779309 4.284724 11.994611 10 6 0 3.068341 11.722600 5.555574 11 6 0 1.508215 12.107748 4.225911 12 6 0 -0.107265 10.392685 5.135193 13 6 0 -0.066064 9.168018 4.179967 14 6 0 -1.360506 8.308936 4.362939 15 6 0 -1.357698 7.090953 3.428101 16 6 0 -1.491126 7.853080 5.792532 17 6 0 -2.205364 7.240698 8.035390 18 6 0 -0.886384 7.012519 7.763421 19 6 0 2.993012 4.749976 11.280890 20 6 0 0.113081 6.438032 8.683212 21 6 0 -0.104019 6.415764 10.065699 22 6 0 0.834643 5.860865 10.920562 23 6 0 2.016618 5.324454 10.398237 24 6 0 2.249156 5.351226 9.019384 25 6 0 1.301629 5.904934 8.172559 26 6 0 0.048615 9.657460 2.738912 27 6 0 1.174559 9.344548 1.979866 28 6 0 1.292243 9.826361 0.686061 29 6 0 0.322393 10.622765 0.099413 30 6 0 -0.806457 10.941931 0.845698 31 6 0 -0.921977 10.458219 2.137351 32 1 0 4.026136 11.775272 6.052888 33 1 0 0.868682 12.478460 3.437663 34 1 0 0.945572 7.984810 5.312590 35 1 0 -2.220460 8.939520 4.125053 36 1 0 -2.753206 7.027906 8.941068 37 1 0 -1.004610 6.851799 10.484449 38 1 0 0.662301 5.848843 11.990687 39 1 0 3.167267 4.937610 8.618015 40 1 0 1.476132 5.923243 7.103267 41 1 0 1.956087 8.733256 2.410524 42 1 0 0.450936 10.982997 -0.913987 43 1 0 -1.596963 11.561120 0.438681 44 1 0 -0.943554 11.046107 4.882715 45 1 0 -0.223662 10.055683 6.165861 46 1 0 -0.469873 6.482156 3.610082 47 1 0 -2.246615 6.478289 3.596306 48 1 0 -1.352106 7.411019 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883105 0.000000 3 F 8.726270 5.419516 0.000000 4 O 4.657315 4.243050 4.783722 0.000000 5 N 5.457457 3.892334 5.519482 2.831183 0.000000 6 N 5.954411 5.199163 6.141944 3.099779 1.351860 7 N 7.647168 5.328094 5.423213 4.425919 2.190394 8 N 2.553919 5.241693 7.437412 2.783578 4.357242 9 N 9.351046 12.652201 13.176772 9.014742 10.093956 10 C 7.234702 5.852682 6.038338 4.031977 2.081427 11 C 6.608518 4.021389 5.055799 3.740452 1.346164 12 C 4.090974 3.025055 5.796080 2.419827 1.445018 13 C 4.033564 2.886462 4.877472 1.401768 2.486846 14 C 2.846988 2.997421 5.891904 2.439367 3.844572 15 C 3.720810 3.816008 5.637339 2.943105 5.041735 16 C 1.735414 4.208427 7.182843 2.951201 4.266612 17 C 1.718990 6.302315 9.547719 5.001563 5.918682 18 C 2.540571 6.318607 8.806913 4.098748 5.320600 19 C 8.194542 11.539033 12.278780 7.984376 9.099840 20 C 3.987163 7.602875 9.506981 4.770092 6.011933 21 C 4.706516 8.671163 10.841319 6.078089 6.976866 22 C 6.080508 9.897106 11.638586 6.961495 7.877711 23 C 6.763050 10.175558 11.235100 6.767951 7.932917 24 C 6.292304 9.286394 9.952506 5.622300 7.096578 25 C 4.975341 7.971265 9.017690 4.492457 6.088334 26 C 5.258624 2.375866 3.621114 2.354246 2.988145 27 C 6.427515 3.624450 2.346127 2.639994 3.601045 28 C 7.596602 4.077686 1.341836 4.024529 4.605663 29 C 7.833864 3.615441 2.349022 4.937388 5.084669 30 C 6.909937 2.342863 3.606163 4.790540 4.668651 31 C 5.585934 1.356199 4.063622 3.680692 3.659270 32 H 8.025312 6.927657 6.686779 4.764254 3.122738 33 H 6.785112 3.404631 4.804553 4.206831 2.134921 34 H 4.161059 4.787411 5.732210 0.972173 3.181415 35 H 2.842389 2.270588 6.225264 3.355500 4.123192 36 H 2.456187 7.211450 10.626229 6.064415 6.843652 37 H 4.434258 8.667355 11.355536 6.574575 7.217426 38 H 6.781122 10.749810 12.675701 7.977845 8.713879 39 H 7.115225 9.737480 9.805922 5.812635 7.433538 40 H 4.912357 7.368155 8.028591 3.656094 5.614890 41 H 6.574022 4.512178 2.589266 2.239664 3.708489 42 H 8.868378 4.502385 2.591692 5.980179 6.046506 43 H 7.344779 2.553840 4.505056 5.759928 5.404767 44 H 4.135831 2.329985 6.124302 3.358679 2.077348 45 H 3.526259 3.860504 6.737913 2.721038 2.040438 46 H 4.215344 4.656466 5.524690 2.599165 5.152859 47 H 3.474416 4.393234 6.614892 3.929801 5.952873 48 H 4.613724 3.486310 4.917026 3.333124 5.240332 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436409 6.398734 0.000000 9 N 9.100728 11.175475 7.627132 0.000000 10 C 1.319702 1.359450 5.716852 9.863502 0.000000 11 C 2.204626 1.319012 5.631365 11.256566 2.085747 12 C 2.431240 3.600223 3.344651 9.973177 3.468410 13 C 3.306419 4.366740 2.962406 9.985095 4.271145 14 C 4.622090 5.864335 2.476479 10.042630 5.717532 15 C 5.742185 6.868058 3.183294 10.375397 6.750417 16 C 4.726302 6.417843 1.301853 8.886869 5.984820 17 C 6.033301 8.042599 2.304954 7.760768 7.351795 18 C 5.232279 7.346803 1.379421 6.863856 6.534471 19 C 8.173266 10.307450 6.484843 1.159362 9.022328 20 C 5.595444 7.824907 2.463136 5.389186 6.814862 21 C 6.471212 8.728899 3.725676 4.831384 7.652948 22 C 7.183369 9.437178 4.870691 3.508398 8.254238 23 C 7.121661 9.323016 5.081264 2.595482 8.092822 24 C 6.330804 8.477025 4.247760 3.511520 7.298181 25 C 5.517810 7.689147 2.868508 4.834466 6.619299 26 C 4.024372 4.287819 4.429093 11.333681 4.617049 27 C 4.372414 4.324766 5.201072 11.518753 4.693318 28 C 5.442104 4.869193 6.552442 12.836610 5.519276 29 C 6.135271 5.351669 7.218110 13.914625 6.206414 30 C 5.893325 5.317921 6.687399 13.771199 6.148695 31 C 4.906090 4.807173 5.354916 12.545107 5.404217 32 H 2.098211 2.150213 6.342879 9.564168 1.080493 33 H 3.232652 2.146600 6.114373 12.199607 3.145691 34 H 3.202282 4.927519 1.966916 8.146785 4.305376 35 H 5.104487 6.116471 3.317563 10.935918 6.145189 36 H 6.901390 8.940252 3.346978 7.715110 8.209271 37 H 6.826950 9.047467 4.063649 5.635276 8.037875 38 H 7.997744 10.237940 5.828318 3.487438 9.038846 39 H 6.603451 8.626209 4.888799 3.493173 7.444758 40 H 5.139373 7.188706 2.523421 5.649302 6.209914 41 H 4.155211 4.372965 4.953645 10.722327 4.479356 42 H 7.073272 6.061187 8.293289 14.919009 7.018052 43 H 6.690695 6.008159 7.443081 14.676163 6.926308 44 H 3.255761 3.979196 4.044527 10.890400 4.123796 45 H 2.502182 4.191018 2.731056 9.126997 3.740100 46 H 5.628990 6.876475 3.004067 9.653216 6.615599 47 H 6.645665 7.868860 3.484532 10.566694 7.719475 48 H 6.080919 6.860937 4.186638 11.334630 6.941943 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335038 1.553694 0.000000 14 C 4.762280 2.551274 1.564315 0.000000 15 C 5.832512 3.921631 2.558871 1.535387 0.000000 16 C 5.436225 2.965933 2.521950 1.506188 2.487805 17 C 7.210477 4.769506 4.812011 3.916863 4.687011 18 C 6.649019 4.352027 4.261484 3.669983 4.361570 19 C 10.301173 8.900644 8.905063 8.915009 9.277670 20 C 7.345721 5.317543 5.269168 4.933204 5.495971 21 C 8.312708 6.334493 6.497553 6.138757 6.788616 22 C 9.181264 7.409121 7.562021 7.335814 7.902940 23 C 9.185269 7.609039 7.601146 7.532392 7.942879 24 C 8.317269 6.786455 6.583928 6.592435 6.877390 25 C 7.354836 5.599150 5.334707 5.232533 5.566736 26 C 3.216443 2.511377 1.526218 2.538031 3.006602 27 C 3.576495 3.563391 2.531946 3.630163 3.686245 28 C 4.216859 4.698310 3.806020 4.781117 4.692912 29 C 4.543053 5.059311 4.349495 5.134550 5.135813 30 C 4.259422 4.380675 3.848675 4.428387 4.669337 31 C 3.604006 3.107268 2.563101 3.124894 3.632405 32 H 3.128628 4.454066 5.201125 6.624751 7.603816 33 H 1.080631 2.860863 3.519061 4.817711 5.829416 34 H 4.300704 2.633970 1.925156 2.514934 3.107304 35 H 4.893961 2.756387 2.167176 1.092587 2.155760 36 H 8.136167 5.727776 5.871022 4.953778 5.687198 37 H 8.550356 6.477472 6.781757 6.302603 7.069223 38 H 10.009057 8.260541 8.517910 8.265976 8.884882 39 H 8.570526 7.253306 6.931598 7.069105 7.214389 40 H 6.821167 5.133846 4.631697 4.609496 4.785498 41 H 3.857903 3.799335 2.721955 3.871920 3.835857 42 H 5.366698 6.103494 5.432292 6.186911 6.105153 43 H 4.927884 5.063760 4.697638 5.102196 5.382961 44 H 2.751299 1.090911 2.188850 2.817112 4.234461 45 H 3.312669 1.090594 2.180955 2.755734 4.191777 46 H 5.994945 4.213038 2.775191 2.167290 1.091781 47 H 6.796025 4.718844 3.511425 2.173519 1.092622 48 H 5.799506 4.243868 2.822650 2.173367 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226356 1.365921 0.000000 19 C 7.736848 6.615140 5.704507 0.000000 20 C 3.596091 2.537545 1.474782 4.229831 0.000000 21 C 4.716980 3.036169 2.503736 3.720637 1.399607 22 C 5.972840 4.412459 3.775683 2.454072 2.420642 23 C 6.317494 5.203861 4.268400 1.436122 2.793711 24 C 5.537288 4.937722 3.764167 2.455450 2.420119 25 C 4.154429 3.755273 2.486270 3.722422 1.399145 26 C 3.866676 6.242903 5.754618 10.281939 6.760442 27 C 4.885363 7.247030 6.567752 10.532137 7.383050 28 C 6.141419 8.539996 7.921689 11.870666 8.765022 29 C 6.585713 8.989309 8.557573 12.909194 9.551828 30 C 5.872047 8.206567 7.956229 12.714933 9.086104 31 C 4.524492 6.840058 6.597483 11.468020 7.751229 32 H 6.774330 7.957654 7.052843 8.817830 7.121568 33 H 5.701600 7.617283 7.188112 11.214208 8.035763 34 H 2.487005 4.230336 3.210606 7.090611 3.800876 35 H 2.119615 4.263444 4.327911 9.794824 5.699094 36 H 3.490994 1.079659 2.207286 6.609293 2.937693 37 H 4.822172 2.755166 2.728333 4.586171 2.159836 38 H 6.860856 5.079876 4.649983 2.672740 3.404141 39 H 6.179316 5.874422 4.633321 2.675159 3.403464 40 H 3.774509 4.019696 2.683991 4.596739 2.149219 41 H 4.908764 7.154336 6.300325 9.778810 6.929022 42 H 7.651495 10.057439 9.635898 13.929384 10.624362 43 H 6.513407 8.760490 8.651388 13.601950 9.856093 44 H 3.364970 5.100261 4.956973 9.801759 6.065856 45 H 2.568521 3.917451 3.500321 8.041209 4.420164 46 H 2.772269 4.813592 4.207730 8.592631 5.106704 47 H 2.698930 4.504269 4.415935 9.460106 5.607709 48 H 3.440139 5.718227 5.414480 10.252822 6.540392 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786656 2.423852 1.398580 0.000000 25 C 2.412627 2.787748 2.408694 1.386186 0.000000 26 C 8.013345 9.053804 9.017385 7.926560 6.721311 27 C 8.694437 9.601440 9.366920 8.164325 7.084952 28 C 10.077665 10.985426 10.729317 9.507197 8.451351 29 C 10.826244 11.833654 11.705053 10.538853 9.401730 30 C 10.295049 11.402339 11.435769 10.363489 9.137739 31 C 8.936957 10.068077 10.160370 9.137825 7.880391 32 H 7.866712 8.298198 8.033260 7.295623 6.810052 33 H 9.035115 9.989370 10.047246 9.157444 8.112825 34 H 5.114254 5.997733 5.838530 4.730266 3.554165 35 H 6.792639 8.061682 8.388943 7.537095 6.164100 36 H 2.942397 4.260638 5.270324 5.276459 4.277073 37 H 1.084685 2.134244 3.386449 3.871063 3.400018 38 H 2.148075 1.083981 2.155240 3.405052 3.871691 39 H 3.870664 3.405181 2.154723 1.084021 2.148197 40 H 3.393443 3.871323 3.392270 2.143892 1.083592 41 H 8.259329 9.051465 8.684880 7.429741 6.452036 42 H 11.904667 12.901164 12.745072 11.559511 10.443933 43 H 11.017397 12.176841 12.294174 11.268712 10.010352 44 H 7.000588 8.155019 8.480620 7.728978 6.503506 45 H 5.335922 6.428351 6.731745 6.032358 4.856137 46 H 6.466316 7.451904 7.321335 6.158950 4.928245 47 H 6.815253 7.969950 8.110040 7.133863 5.819009 48 H 7.846059 8.947740 8.940587 7.825823 6.543771 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823779 2.428195 1.385288 0.000000 30 C 2.442392 2.786108 2.382125 1.390364 0.000000 31 C 1.394683 2.379186 2.721811 2.393475 1.384085 32 H 5.593588 5.534385 6.330502 7.105621 7.152848 33 H 3.019735 3.469889 3.845041 3.858231 3.447506 34 H 3.197829 3.606712 4.991619 5.875745 5.636249 35 H 2.754183 4.036339 4.995221 5.050267 4.094292 36 H 7.295991 8.321809 9.609482 10.027821 9.200241 37 H 8.305080 9.126363 10.494377 11.127898 10.472534 38 H 10.023847 10.615974 12.000502 12.818279 12.341296 39 H 8.158849 8.213222 9.504288 10.629246 10.594870 40 H 5.918596 6.168105 7.513234 8.512967 8.339942 41 H 2.144865 1.081634 2.146938 3.403004 3.867633 42 H 3.906736 3.403311 2.146103 1.083175 2.163149 43 H 3.409239 3.869079 3.379067 2.163225 1.083492 44 H 2.740188 3.975957 4.909019 4.966067 4.040687 45 H 3.460736 4.470268 5.690234 6.117316 5.424871 46 H 3.333215 3.681719 4.778981 5.486085 5.257823 47 H 4.013768 4.746867 5.674736 6.000396 5.437279 48 H 2.671078 3.207131 3.963407 4.282225 3.889816 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996439 4.159734 0.000000 34 H 4.437075 4.940194 4.869718 0.000000 35 H 2.818415 7.125868 4.747568 3.513613 0.000000 36 H 7.836518 8.765759 8.550677 5.269011 5.208847 37 H 9.093247 8.317916 9.210089 5.642256 6.802851 38 H 10.992931 9.038551 10.823523 7.017092 8.929210 39 H 9.444472 7.353309 9.433131 5.014697 8.076484 40 H 7.139836 6.469316 7.535019 2.781740 5.624276 41 H 3.366508 5.177430 4.032867 3.162799 4.519481 42 H 3.386878 7.870648 4.620365 6.928495 6.058389 43 H 2.134824 7.948863 3.989337 6.558160 4.566275 44 H 2.807686 5.157403 2.724704 3.622863 2.577256 45 H 4.108354 4.585906 3.808691 2.526598 3.065603 46 H 4.264084 7.361961 6.146309 2.675815 3.060783 47 H 4.441065 8.569727 6.762566 3.924958 2.517522 48 H 3.087256 7.838034 5.632193 3.766521 2.474369 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728219 2.460339 0.000000 39 H 6.286947 4.955023 4.298851 0.000000 40 H 4.741845 4.295194 4.955273 2.475049 0.000000 41 H 8.230046 8.803061 10.088273 7.376098 5.490753 42 H 11.091951 12.211050 13.890098 11.609660 9.535644 43 H 9.704509 11.110627 13.083701 11.552933 9.254527 44 H 5.990910 6.998241 8.950620 8.256213 6.085185 45 H 4.823670 5.433687 7.239547 6.611061 4.565643 46 H 5.825020 6.905034 8.480415 6.379169 4.037532 47 H 5.396777 7.009180 8.906382 7.543300 5.144483 48 H 6.716272 8.127413 9.939393 8.087556 5.699673 41 42 43 44 45 41 H 0.000000 42 H 4.287096 0.000000 43 H 4.950671 2.521473 0.000000 44 H 4.457458 5.962410 4.521240 0.000000 45 H 4.539018 7.172116 6.078888 1.773598 0.000000 46 H 3.520181 6.447687 6.092946 4.761682 4.400309 47 H 4.914637 6.921843 6.018954 4.921156 4.846927 48 H 3.562747 5.185078 4.589834 4.430081 4.751002 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729431 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5972524282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5548024481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000010 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3670 3669. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3670 3669. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001029 -0.000000224 -0.000000408 2 9 -0.000001776 0.000001431 0.000000894 3 9 -0.000002928 0.000001818 0.000001698 4 8 -0.000001414 0.000002656 -0.000003532 5 7 0.000001867 0.000002314 0.000001756 6 7 -0.000001042 0.000000427 -0.000001110 7 7 -0.000001758 0.000000042 0.000000373 8 7 0.000000641 0.000000786 -0.000000183 9 7 -0.000001653 -0.000000802 -0.000002322 10 6 0.000001580 -0.000001938 0.000000849 11 6 0.000002117 0.000000378 0.000000936 12 6 0.000000748 0.000000655 0.000001064 13 6 0.000000819 -0.000002357 -0.000001658 14 6 -0.000000038 -0.000000963 0.000000782 15 6 0.000001338 -0.000000112 0.000000300 16 6 0.000000162 0.000001306 0.000000081 17 6 0.000000992 0.000000647 0.000000387 18 6 -0.000001676 -0.000001271 -0.000000879 19 6 0.000002223 -0.000002928 0.000000504 20 6 0.000000776 -0.000001489 -0.000000465 21 6 0.000001400 -0.000001261 -0.000000433 22 6 -0.000000672 -0.000000616 -0.000002895 23 6 -0.000001125 -0.000000963 -0.000000853 24 6 -0.000000743 -0.000000942 0.000000051 25 6 -0.000001396 -0.000000515 0.000000479 26 6 0.000001088 0.000000098 0.000002966 27 6 -0.000000525 0.000000462 0.000000677 28 6 0.000001644 0.000000393 -0.000002111 29 6 0.000000778 0.000001422 0.000002031 30 6 0.000000353 0.000001271 -0.000000548 31 6 0.000000858 0.000000783 -0.000000325 32 1 0.000001196 -0.000000213 0.000000849 33 1 0.000000323 -0.000000077 0.000001221 34 1 0.000000041 -0.000001033 0.000002207 35 1 -0.000001114 0.000000960 0.000000508 36 1 -0.000000120 -0.000000098 -0.000000958 37 1 -0.000000418 -0.000000790 -0.000000269 38 1 -0.000000028 -0.000001452 -0.000000638 39 1 -0.000000230 -0.000000958 -0.000001138 40 1 -0.000000060 -0.000000450 -0.000001235 41 1 -0.000000020 -0.000000116 0.000000020 42 1 -0.000000405 0.000000856 0.000000802 43 1 0.000000021 0.000001174 0.000000364 44 1 -0.000000254 0.000000618 -0.000000271 45 1 0.000000246 -0.000001055 0.000001629 46 1 -0.000001246 0.000000989 -0.000000617 47 1 -0.000001220 -0.000000120 -0.000000183 48 1 -0.000000377 0.000001258 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003300 RMS 0.000000716 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= -7.41D-11 DEPred=-1.48D-10 R= 5.00D-01 Trust test= 5.00D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00008 0.00217 0.00337 0.00414 0.00472 Eigenvalues --- 0.00505 0.00812 0.01021 0.01133 0.01261 Eigenvalues --- 0.01563 0.01629 0.01725 0.01879 0.01960 Eigenvalues --- 0.02047 0.02072 0.02114 0.02150 0.02159 Eigenvalues --- 0.02184 0.02205 0.02226 0.02244 0.02250 Eigenvalues --- 0.02285 0.02290 0.02384 0.02497 0.02549 Eigenvalues --- 0.02620 0.02815 0.03481 0.04264 0.04530 Eigenvalues --- 0.04801 0.04934 0.05216 0.05494 0.05606 Eigenvalues --- 0.05709 0.05914 0.06167 0.06558 0.07178 Eigenvalues --- 0.07937 0.08198 0.08869 0.09206 0.11759 Eigenvalues --- 0.12711 0.13329 0.13763 0.13996 0.15167 Eigenvalues --- 0.15233 0.15609 0.15650 0.15868 0.15949 Eigenvalues --- 0.15973 0.15996 0.16072 0.16246 0.17155 Eigenvalues --- 0.17431 0.18466 0.18848 0.19454 0.20257 Eigenvalues --- 0.20615 0.21786 0.22183 0.22636 0.22856 Eigenvalues --- 0.23141 0.23222 0.23952 0.24296 0.24566 Eigenvalues --- 0.24702 0.25089 0.25305 0.26037 0.27632 Eigenvalues --- 0.28536 0.29081 0.29506 0.30649 0.31586 Eigenvalues --- 0.32197 0.32946 0.33734 0.33977 0.34206 Eigenvalues --- 0.34400 0.34647 0.34705 0.34857 0.35088 Eigenvalues --- 0.35306 0.35443 0.35520 0.35557 0.35643 Eigenvalues --- 0.35781 0.36125 0.36171 0.36506 0.37018 Eigenvalues --- 0.37799 0.38581 0.39855 0.41132 0.42158 Eigenvalues --- 0.42407 0.43011 0.43469 0.44662 0.45458 Eigenvalues --- 0.45843 0.46144 0.46748 0.47414 0.47778 Eigenvalues --- 0.48013 0.48575 0.49301 0.49543 0.50290 Eigenvalues --- 0.51422 0.52367 0.53786 0.55327 0.60097 Eigenvalues --- 0.61625 0.66981 1.26295 Eigenvalue 1 is 7.87D-05 Eigenvector: D76 D75 D62 D59 D74 1 0.31873 0.26901 -0.21978 -0.21873 0.21756 D61 D60 D58 D57 D56 1 -0.21474 -0.21456 -0.21369 -0.21351 -0.21332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-2.35238610D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03535 0.09172 0.02821 0.34749 0.49723 Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56284 0.00000 0.00000 0.00000 0.00001 2.56285 R4 2.53570 0.00000 -0.00001 0.00000 -0.00001 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00001 1.83715 R7 2.55465 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06092 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95886 0.00000 0.00000 0.00000 -0.00001 1.95885 A9 2.01129 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14405 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92854 A19 1.91802 0.00000 0.00000 0.00000 -0.00001 1.91801 A20 1.89863 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 -0.00001 0.00000 -0.00001 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00001 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 -0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98439 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 -0.00001 2.11201 A44 2.24475 0.00000 0.00001 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11429 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00001 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 -0.00001 2.09787 A67 2.14015 0.00000 0.00001 0.00000 0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08491 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 A85 3.14383 0.00000 -0.00001 0.00001 0.00000 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12913 0.00000 -0.00001 0.00001 0.00000 3.12913 D3 0.00840 0.00000 -0.00001 0.00000 -0.00001 0.00839 D4 -3.11024 0.00000 0.00000 -0.00001 -0.00001 -3.11025 D5 1.21053 0.00000 -0.00002 0.00001 -0.00001 1.21051 D6 -0.90688 0.00000 -0.00002 0.00001 -0.00001 -0.90690 D7 -3.00541 0.00000 -0.00002 0.00001 -0.00001 -3.00543 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08193 0.00000 -0.00003 0.00000 -0.00002 3.08190 D10 -0.00844 0.00000 -0.00001 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00001 0.00000 3.13699 D12 -3.07604 0.00000 0.00002 0.00000 0.00002 -3.07602 D13 0.06938 0.00000 0.00003 0.00000 0.00003 0.06941 D14 -1.60704 0.00000 0.00004 0.00000 0.00003 -1.60701 D15 2.53406 0.00000 0.00004 -0.00001 0.00004 2.53410 D16 0.48828 0.00000 0.00003 -0.00001 0.00003 0.48830 D17 1.45346 0.00000 0.00000 0.00000 0.00000 1.45346 D18 -0.68862 0.00000 0.00001 0.00000 0.00001 -0.68862 D19 -2.73440 0.00000 0.00000 0.00000 0.00000 -2.73441 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D22 -0.00181 0.00000 -0.00001 0.00000 0.00000 -0.00181 D23 -3.13647 0.00000 0.00001 0.00000 0.00000 -3.13647 D24 0.00605 0.00000 0.00001 0.00000 0.00000 0.00606 D25 -3.13955 0.00000 0.00000 -0.00001 0.00000 -3.13955 D26 -0.00733 0.00000 0.00001 0.00000 0.00000 -0.00733 D27 -3.13698 0.00000 0.00001 -0.00001 0.00001 -3.13698 D28 0.01422 0.00000 -0.00001 0.00000 -0.00001 0.01421 D29 -3.13896 0.00000 0.00000 0.00001 0.00001 -3.13895 D30 0.92561 0.00000 -0.00001 0.00000 -0.00001 0.92559 D31 3.05054 0.00000 -0.00001 0.00000 -0.00001 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0.00000 0.00001 0.00000 0.00001 2.03797 D51 -1.06740 0.00000 -0.00001 0.00000 -0.00001 -1.06741 D52 -2.13563 0.00000 0.00001 0.00000 0.00001 -2.13562 D53 1.04220 0.00000 -0.00001 0.00000 -0.00001 1.04219 D54 1.00221 0.00000 -0.00001 -0.00002 -0.00003 1.00218 D55 3.10026 0.00000 -0.00001 -0.00002 -0.00003 3.10023 D56 -1.08981 0.00000 -0.00001 -0.00002 -0.00003 -1.08984 D57 -1.13641 0.00000 -0.00001 -0.00002 -0.00002 -1.13644 D58 0.96164 0.00000 -0.00001 -0.00002 -0.00002 0.96162 D59 3.05476 0.00000 -0.00001 -0.00002 -0.00003 3.05473 D60 3.07977 0.00000 -0.00001 -0.00002 -0.00003 3.07974 D61 -1.10537 0.00000 -0.00001 -0.00002 -0.00002 -1.10539 D62 0.98775 0.00000 -0.00001 -0.00002 -0.00003 0.98773 D63 2.36331 0.00000 -0.00002 -0.00001 -0.00003 2.36328 D64 -0.79128 0.00000 -0.00002 -0.00001 -0.00003 -0.79131 D65 -1.77244 0.00000 -0.00002 -0.00001 -0.00003 -1.77247 D66 1.35615 0.00000 -0.00002 -0.00001 -0.00003 1.35612 D67 0.30344 0.00000 -0.00002 -0.00001 -0.00003 0.30342 D68 -2.85115 0.00000 -0.00002 0.00000 -0.00003 -2.85118 D69 -0.01441 0.00000 0.00001 0.00000 0.00001 -0.01440 D70 3.13977 0.00000 0.00000 -0.00001 -0.00001 3.13976 D71 3.10201 0.00000 0.00000 0.00001 0.00001 3.10202 D72 -0.02700 0.00000 -0.00002 0.00000 -0.00001 -0.02701 D73 2.82943 0.00000 -0.00001 0.00001 0.00000 2.82943 D74 -0.31146 0.00000 0.00000 0.00002 0.00001 -0.31144 D75 -0.32532 0.00000 0.00000 0.00002 0.00003 -0.32529 D76 2.81698 0.00000 0.00002 0.00002 0.00004 2.81702 D77 3.12942 0.00000 0.00002 0.00000 0.00002 3.12944 D78 -0.03280 0.00000 0.00002 0.00000 0.00002 -0.03278 D79 -0.01287 0.00000 0.00001 0.00000 0.00000 -0.01286 D80 3.10809 0.00000 0.00000 0.00000 0.00001 3.10810 D81 -3.13301 0.00000 -0.00002 0.00000 -0.00002 -3.13303 D82 0.00339 0.00000 -0.00001 0.00000 -0.00001 0.00338 D83 0.00927 0.00000 -0.00001 0.00000 0.00000 0.00927 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14012 0.00000 -0.00002 0.00001 0.00000 3.14011 D90 0.00202 0.00000 -0.00001 0.00000 0.00000 0.00202 D91 0.00866 0.00000 -0.00001 0.00001 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13953 0.00000 0.00001 -0.00001 0.00000 3.13953 D94 0.00018 0.00000 0.00001 -0.00001 0.00000 0.00018 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 -0.00001 0.00000 -0.00001 -3.13653 D99 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10661 0.00000 -0.00002 0.00000 -0.00001 -3.10662 D102 0.02493 0.00000 -0.00001 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00001 0.00069 D104 3.13223 0.00000 0.00001 0.00000 0.00002 3.13225 D105 -0.02621 0.00000 0.00001 0.00000 0.00001 -0.02620 D106 3.10457 0.00000 0.00002 0.00000 0.00001 3.10458 D107 -3.13261 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13052 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14119 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D114 -0.00110 0.00000 0.00001 0.00000 0.00001 -0.00109 D115 -0.00145 0.00000 0.00000 0.00000 -0.00001 -0.00146 D116 3.13864 0.00000 0.00001 0.00000 0.00001 3.13865 D117 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D118 3.14131 0.00000 0.00001 0.00000 0.00002 3.14133 D119 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13966 0.00000 -0.00001 0.00000 -0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.265168D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988500 7.925194 6.666767 2 9 0 -2.032103 10.800148 2.837351 3 9 0 2.387657 9.510129 -0.021447 4 8 0 1.075907 8.398697 4.442611 5 7 0 1.120317 11.153819 5.092957 6 7 0 2.125760 10.890946 5.957539 7 7 0 2.739736 12.499683 4.489674 8 7 0 -0.505163 7.357790 6.483465 9 7 0 3.779329 4.284767 11.994603 10 6 0 3.068352 11.722559 5.555599 11 6 0 1.508217 12.107761 4.225959 12 6 0 -0.107270 10.392683 5.135206 13 6 0 -0.066066 9.168020 4.179963 14 6 0 -1.360505 8.308931 4.362931 15 6 0 -1.357688 7.090944 3.428095 16 6 0 -1.491119 7.853085 5.792525 17 6 0 -2.205353 7.240736 8.035386 18 6 0 -0.886385 7.012514 7.763409 19 6 0 2.993023 4.750006 11.280884 20 6 0 0.113077 6.438021 8.683197 21 6 0 -0.104024 6.415761 10.065683 22 6 0 0.834639 5.860875 10.920550 23 6 0 2.016619 5.324467 10.398231 24 6 0 2.249155 5.351228 9.019379 25 6 0 1.301624 5.904923 8.172549 26 6 0 0.048610 9.657470 2.738915 27 6 0 1.174554 9.344553 1.979869 28 6 0 1.292238 9.826359 0.686061 29 6 0 0.322388 10.622758 0.099411 30 6 0 -0.806468 10.941921 0.845686 31 6 0 -0.921987 10.458220 2.137344 32 1 0 4.026152 11.775208 6.052906 33 1 0 0.868677 12.478500 3.437731 34 1 0 0.945585 7.984818 5.312580 35 1 0 -2.220463 8.939510 4.125046 36 1 0 -2.753197 7.027969 8.941068 37 1 0 -1.004619 6.851793 10.484427 38 1 0 0.662296 5.848862 11.990675 39 1 0 3.167269 4.937617 8.618011 40 1 0 1.476130 5.923227 7.103257 41 1 0 1.956080 8.733256 2.410528 42 1 0 0.450925 10.982975 -0.913994 43 1 0 -1.596979 11.561094 0.438658 44 1 0 -0.943558 11.046106 4.882724 45 1 0 -0.223676 10.055662 6.165869 46 1 0 -0.469846 6.482167 3.610059 47 1 0 -2.246588 6.478260 3.596317 48 1 0 -1.352124 7.411014 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883082 0.000000 3 F 8.726242 5.419516 0.000000 4 O 4.657304 4.243059 4.783700 0.000000 5 N 5.457406 3.892376 5.519510 2.831186 0.000000 6 N 5.954355 5.199196 6.141947 3.099758 1.351858 7 N 7.647116 5.328136 5.423247 4.425904 2.190393 8 N 2.553920 5.241709 7.437395 2.783586 4.357239 9 N 9.351045 12.652201 13.176746 9.014738 10.093906 10 C 7.234648 5.852722 6.038347 4.031952 2.081428 11 C 6.608470 4.021436 5.055845 3.740452 1.346164 12 C 4.090925 3.025086 5.796088 2.419829 1.445020 13 C 4.033539 2.886477 4.877463 1.401765 2.486857 14 C 2.846978 2.997433 5.891890 2.439367 3.844581 15 C 3.720822 3.816020 5.637322 2.943101 5.041748 16 C 1.735410 4.208431 7.182824 2.951200 4.266595 17 C 1.718988 6.302301 9.547694 5.001557 5.918631 18 C 2.540570 6.318614 8.806896 4.098755 5.320580 19 C 8.194542 11.539037 12.278760 7.984376 9.099797 20 C 3.987160 7.602885 9.506966 4.770101 6.011914 21 C 4.706508 8.671166 10.841300 6.078093 6.976834 22 C 6.080500 9.897108 11.638566 6.961497 7.877672 23 C 6.763048 10.175566 11.235085 6.767957 7.932883 24 C 6.292306 9.286408 9.952496 5.622311 7.096557 25 C 4.975343 7.971280 9.017680 4.492471 6.088322 26 C 5.258597 2.375872 3.621112 2.354236 2.988164 27 C 6.427489 3.624456 2.346125 2.639976 3.601069 28 C 7.596578 4.077690 1.341832 4.024511 4.605695 29 C 7.833837 3.615441 2.349018 4.937371 5.084704 30 C 6.909912 2.342863 3.606159 4.790531 4.668694 31 C 5.585908 1.356201 4.063619 3.680689 3.659304 32 H 8.025259 6.927697 6.686779 4.764223 3.122740 33 H 6.785064 3.404680 4.804627 4.206842 2.134918 34 H 4.161057 4.787427 5.732189 0.972175 3.181403 35 H 2.842370 2.270597 6.225254 3.355500 4.123206 36 H 2.456180 7.211426 10.626202 6.064408 6.843589 37 H 4.434242 8.667353 11.355514 6.574576 7.217391 38 H 6.781111 10.749808 12.675679 7.977845 8.713832 39 H 7.115227 9.737493 9.805911 5.812644 7.433517 40 H 4.912363 7.368176 8.028584 3.656114 5.614891 41 H 6.573995 4.512186 2.589265 2.239642 3.708510 42 H 8.868349 4.502382 2.591688 5.980160 6.046547 43 H 7.344757 2.553841 4.505050 5.759923 5.404819 44 H 4.135782 2.330016 6.124305 3.358678 2.077349 45 H 3.526194 3.860531 6.737919 2.721042 2.040443 46 H 4.215378 4.656467 5.524646 2.599151 5.152857 47 H 3.474437 4.393263 6.614883 3.929793 5.952884 48 H 4.613720 3.486311 4.917030 3.333136 5.240362 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436388 6.398721 0.000000 9 N 9.100661 11.175400 7.627122 0.000000 10 C 1.319703 1.359451 5.716830 9.863417 0.000000 11 C 2.204624 1.319010 5.631363 11.256510 2.085748 12 C 2.431239 3.600223 3.344651 9.973144 3.468411 13 C 3.306410 4.366741 2.962407 9.985080 4.271138 14 C 4.622079 5.864337 2.476477 10.042619 5.717524 15 C 5.742169 6.868063 3.183283 10.375386 6.750404 16 C 4.726272 6.417821 1.301854 8.886861 5.984792 17 C 6.033244 8.042544 2.304953 7.760771 7.351738 18 C 5.232248 7.346776 1.379422 6.863854 6.534439 19 C 8.173206 10.307386 6.484835 1.159361 9.022254 20 C 5.595413 7.824879 2.463132 5.389185 6.814827 21 C 6.471172 8.728858 3.725671 4.831387 7.652904 22 C 7.183320 9.437126 4.870683 3.508405 8.254181 23 C 7.121611 9.322965 5.081258 2.595482 8.092762 24 C 6.330763 8.476987 4.247755 3.511514 7.298131 25 C 5.517780 7.689122 2.868503 4.834462 6.619263 26 C 4.024370 4.287831 4.429090 11.333665 4.617049 27 C 4.372411 4.324785 5.201062 11.518732 4.693317 28 C 5.442111 4.869228 6.552432 12.836588 5.519289 29 C 6.135287 5.351713 7.218102 13.914603 6.206439 30 C 5.893352 5.317972 6.687400 13.771186 6.148732 31 C 4.906109 4.807208 5.354920 12.545096 5.404242 32 H 2.098215 2.150215 6.342853 9.564068 1.080494 33 H 3.232649 2.146600 6.114376 12.199558 3.145693 34 H 3.202243 4.927490 1.966927 8.146774 4.305334 35 H 5.104487 6.116483 3.317564 10.935907 6.145194 36 H 6.901323 8.940183 3.346977 7.715124 8.209202 37 H 6.826914 9.047427 4.063643 5.635283 8.037836 38 H 7.997692 10.237881 5.828310 3.487449 9.038785 39 H 6.603406 8.626170 4.888791 3.493166 7.444702 40 H 5.139350 7.188693 2.523418 5.649296 6.209885 41 H 4.155202 4.372978 4.953629 10.722303 4.479348 42 H 7.073295 6.061245 8.293278 14.918986 7.018087 43 H 6.690735 6.008226 7.443085 14.676154 6.926361 44 H 3.255767 3.979200 4.044532 10.890372 4.123806 45 H 2.502189 4.191024 2.731046 9.126961 3.740110 46 H 5.628957 6.876456 3.004068 9.653219 6.615563 47 H 6.645645 7.868867 3.484502 10.566660 7.719459 48 H 6.080923 6.860964 4.186634 11.334632 6.941953 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335050 1.553700 0.000000 14 C 4.762293 2.551279 1.564316 0.000000 15 C 5.832534 3.921639 2.558874 1.535389 0.000000 16 C 5.436213 2.965917 2.521941 1.506185 2.487808 17 C 7.210428 4.769462 4.811992 3.916853 4.687015 18 C 6.649001 4.352012 4.261480 3.669978 4.361562 19 C 10.301125 8.900617 8.905052 8.915000 9.277660 20 C 7.345702 5.317532 5.269165 4.933198 5.495958 21 C 8.312675 6.334471 6.497544 6.138747 6.788603 22 C 9.181222 7.409094 7.562010 7.335803 7.902927 23 C 9.185232 7.609017 7.601140 7.532386 7.942870 24 C 8.317247 6.786442 6.583927 6.592431 6.877382 25 C 7.354825 5.599145 5.334709 5.232530 5.566725 26 C 3.216470 2.511383 1.526215 2.538029 3.006609 27 C 3.576531 3.563397 2.531939 3.630154 3.686239 28 C 4.216909 4.698322 3.806015 4.781109 4.692904 29 C 4.543108 5.059326 4.349491 5.134543 5.135806 30 C 4.259483 4.380698 3.848678 4.428386 4.669336 31 C 3.604052 3.107287 2.563105 3.124896 3.632412 32 H 3.128630 4.454069 5.201115 6.624739 7.603795 33 H 1.080630 2.860862 3.519081 4.817733 5.829455 34 H 4.300692 2.633965 1.925155 2.514941 3.107307 35 H 4.893981 2.756396 2.167178 1.092588 2.155764 36 H 8.136103 5.727723 5.870997 4.953765 5.687203 37 H 8.550320 6.477446 6.781744 6.302588 7.069206 38 H 10.009007 8.260508 8.517896 8.265963 8.884868 39 H 8.570504 7.253294 6.931597 7.069101 7.214380 40 H 6.821168 5.133850 4.631706 4.609497 4.785489 41 H 3.857934 3.799340 2.721947 3.871907 3.835843 42 H 5.366761 6.103511 5.432287 6.186900 6.105139 43 H 4.927955 5.063792 4.697645 5.102196 5.382958 44 H 2.751300 1.090911 2.188852 2.817119 4.234473 45 H 3.312675 1.090596 2.180957 2.755728 4.191771 46 H 5.994946 4.213035 2.775182 2.167292 1.091780 47 H 6.796050 4.718853 3.511429 2.173522 1.092623 48 H 5.799547 4.243886 2.822663 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432186 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596087 2.537543 1.474780 4.229830 0.000000 21 C 4.716971 3.036161 2.503731 3.720639 1.399606 22 C 5.972830 4.412453 3.775677 2.454077 2.420640 23 C 6.317489 5.203861 4.268398 1.436123 2.793710 24 C 5.537285 4.937724 3.764166 2.455446 2.420117 25 C 4.154427 3.755276 2.486270 3.722421 1.399142 26 C 3.866666 6.242881 5.754611 10.281927 6.760436 27 C 4.885349 7.247007 6.567740 10.532121 7.383039 28 C 6.141405 8.539975 7.921677 11.870649 8.765012 29 C 6.585700 8.989286 8.557562 12.909178 9.551818 30 C 5.872041 8.206548 7.956225 12.714924 9.086102 31 C 4.524487 6.840039 6.597481 11.468014 7.751229 32 H 6.774299 7.957596 7.052808 8.817743 7.121528 33 H 5.701592 7.617235 7.188097 11.214166 8.035747 34 H 2.487011 4.230336 3.210615 7.090605 3.800883 35 H 2.119610 4.263429 4.327905 9.794815 5.699088 36 H 3.490986 1.079658 2.207285 6.609305 2.937697 37 H 4.822159 2.755148 2.728324 4.586175 2.159834 38 H 6.860844 5.079866 4.649976 2.672747 3.404139 39 H 6.179312 5.874425 4.633320 2.675155 3.403461 40 H 3.774512 4.019703 2.683994 4.596736 2.149218 41 H 4.908746 7.154312 6.300309 9.778791 6.929008 42 H 7.651479 10.057414 9.635885 13.929366 10.624351 43 H 6.513404 8.760474 8.651388 13.601946 9.856095 44 H 3.364959 5.100221 4.956963 9.801735 6.065849 45 H 2.568491 3.917390 3.500295 8.041177 4.420144 46 H 2.772286 4.813620 4.207742 8.592637 5.106710 47 H 2.698927 4.504265 4.415907 9.460072 5.607672 48 H 3.440137 5.718223 5.414474 10.252824 6.540387 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423850 1.398579 0.000000 25 C 2.412625 2.787746 2.408694 1.386187 0.000000 26 C 8.013333 9.053791 9.017377 7.926559 6.721312 27 C 8.694422 9.601424 9.366909 8.164319 7.084948 28 C 10.077650 10.985410 10.729306 9.507190 8.451346 29 C 10.826230 11.833638 11.705042 10.538847 9.401725 30 C 10.295042 11.402331 11.435765 10.363490 9.137741 31 C 8.936951 10.068070 10.160368 9.137828 7.880397 32 H 7.866665 8.298136 8.033190 7.295561 6.810007 33 H 9.035082 9.989329 10.047214 9.157430 8.112821 34 H 5.114256 5.997731 5.838530 4.730270 3.554174 35 H 6.792628 8.061670 8.388936 7.537092 6.164097 36 H 2.942393 4.260638 5.270331 5.276469 4.277082 37 H 1.084685 2.134243 3.386449 3.871061 3.400015 38 H 2.148072 1.083980 2.155239 3.405050 3.871688 39 H 3.870662 3.405180 2.154723 1.084021 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083592 41 H 8.259311 9.051447 8.684867 7.429732 6.452028 42 H 11.904652 12.901147 12.745060 11.559503 10.443925 43 H 11.017395 12.176836 12.294174 11.268716 10.010357 44 H 7.000570 8.154996 8.480603 7.728970 6.503504 45 H 5.335892 6.428317 6.731717 6.032339 4.856124 46 H 6.466323 7.451911 7.321343 6.158955 4.928249 47 H 6.815217 7.969913 8.110007 7.133828 5.818971 48 H 7.846050 8.947735 8.940590 7.825829 6.543774 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442394 2.786109 2.382126 1.390362 0.000000 31 C 1.394685 2.379188 2.721812 2.393473 1.384085 32 H 5.593585 5.534377 6.330507 7.105640 7.152882 33 H 3.019779 3.469949 3.845119 3.858315 3.447591 34 H 3.197824 3.606697 4.991604 5.875733 5.636247 35 H 2.754182 4.036333 4.995216 5.050263 4.094292 36 H 7.295964 8.321783 9.609457 10.027793 9.200216 37 H 8.305063 9.126344 10.494359 11.127879 10.472523 38 H 10.023830 10.615955 12.000484 12.818260 12.341284 39 H 8.158849 8.213216 9.504281 10.629239 10.594870 40 H 5.918604 6.168105 7.513232 8.512965 8.339948 41 H 2.144866 1.081635 2.146939 3.403003 3.867635 42 H 3.906733 3.403309 2.146100 1.083174 2.163145 43 H 3.409242 3.869080 3.379066 2.163222 1.083492 44 H 2.740187 3.975959 4.909027 4.966078 4.040708 45 H 3.460739 4.470271 5.690244 6.117328 5.424892 46 H 3.333202 3.681687 4.778945 5.486053 5.257801 47 H 4.013783 4.746868 5.674738 6.000405 5.437296 48 H 2.671099 3.207147 3.963416 4.282226 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445942 0.000000 33 H 2.996501 4.159736 0.000000 34 H 4.437078 4.940145 4.869717 0.000000 35 H 2.818417 7.125870 4.747593 3.513621 0.000000 36 H 7.836492 8.765691 8.550612 5.269010 5.208825 37 H 9.093236 8.317876 9.210049 5.642256 6.802835 38 H 10.992919 9.038486 10.823472 7.017088 8.929196 39 H 9.444475 7.353238 9.433119 5.014698 8.076481 40 H 7.139847 6.469277 7.535031 2.781756 5.624278 41 H 3.366511 5.177412 4.032920 3.162778 4.519472 42 H 3.386874 7.870678 4.620457 6.928481 6.058381 43 H 2.134826 7.948914 3.989428 6.558162 4.566278 44 H 2.807701 5.157416 2.724693 3.622861 2.577268 45 H 4.108370 4.585918 3.808690 2.526592 3.065602 46 H 4.264072 7.361915 6.146328 2.675814 3.060786 47 H 4.441087 8.569701 6.762611 3.924952 2.517537 48 H 3.087263 7.838036 5.632252 3.766538 2.474359 36 37 38 39 40 36 H 0.000000 37 H 2.338915 0.000000 38 H 4.728213 2.460338 0.000000 39 H 6.286959 4.955021 4.298851 0.000000 40 H 4.741857 4.295191 4.955271 2.475047 0.000000 41 H 8.230021 8.803039 10.088252 7.376090 5.490749 42 H 11.091921 12.211031 13.890079 11.609651 9.535639 43 H 9.704485 11.110621 13.083693 11.552936 9.254536 44 H 5.990857 6.998219 8.950592 8.256204 6.085191 45 H 4.823601 5.433654 7.239508 6.611043 4.565639 46 H 5.825054 6.905038 8.480422 6.379171 4.037533 47 H 5.396776 7.009142 8.906346 7.543264 5.144445 48 H 6.716267 8.127398 9.939385 8.087565 5.699680 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457458 5.962424 4.521272 0.000000 45 H 4.539018 7.172131 6.078918 1.773604 0.000000 46 H 3.520141 6.447646 6.092923 4.761683 4.400299 47 H 4.914624 6.921846 6.018971 4.921174 4.846915 48 H 3.562760 5.185070 4.589823 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729433 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987549876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563050448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000014 0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3101 757. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000378 0.000000085 0.000000097 2 9 0.000000649 0.000000609 0.000000717 3 9 -0.000000188 0.000001037 -0.000000054 4 8 -0.000000515 -0.000000299 0.000001008 5 7 0.000000284 -0.000000046 0.000000756 6 7 0.000000541 -0.000000016 0.000000368 7 7 0.000000382 0.000000343 0.000000641 8 7 -0.000001488 0.000000833 -0.000000978 9 7 -0.000001106 -0.000001237 -0.000001800 10 6 0.000000170 -0.000001138 0.000000349 11 6 0.000000651 -0.000000165 0.000001267 12 6 0.000000558 -0.000000701 0.000000320 13 6 0.000000076 0.000000987 -0.000000364 14 6 0.000000229 0.000000099 0.000000156 15 6 0.000000010 0.000001009 0.000000141 16 6 0.000001427 -0.000000462 -0.000000325 17 6 -0.000001533 -0.000000213 0.000000989 18 6 0.000000904 0.000000200 -0.000001476 19 6 0.000001098 -0.000002298 0.000000399 20 6 -0.000000032 -0.000000782 0.000000349 21 6 0.000000289 -0.000001008 -0.000000413 22 6 -0.000000056 -0.000001336 -0.000001117 23 6 -0.000000401 -0.000001267 -0.000001644 24 6 -0.000000796 -0.000000775 -0.000000728 25 6 0.000000086 -0.000000924 -0.000000203 26 6 0.000000106 0.000000865 -0.000000162 27 6 -0.000000190 0.000000749 0.000000239 28 6 -0.000000231 0.000000534 0.000000935 29 6 0.000000437 0.000001067 -0.000000025 30 6 -0.000000151 0.000001059 0.000001191 31 6 0.000000060 0.000000736 0.000001073 32 1 0.000000404 -0.000000453 0.000000446 33 1 0.000000371 0.000000238 0.000000453 34 1 0.000000462 -0.000000068 -0.000000550 35 1 -0.000000399 0.000000583 0.000000173 36 1 -0.000000187 -0.000000599 -0.000000045 37 1 -0.000000012 -0.000000822 -0.000000023 38 1 -0.000000011 -0.000001470 -0.000000429 39 1 -0.000000208 -0.000001126 -0.000000957 40 1 -0.000000184 -0.000000473 -0.000001084 41 1 -0.000000574 0.000000748 -0.000000297 42 1 -0.000000036 0.000001372 0.000000251 43 1 0.000000011 0.000001506 0.000000644 44 1 -0.000000157 0.000000553 0.000000261 45 1 0.000000357 0.000000242 0.000000280 46 1 -0.000000758 0.000000804 -0.000000381 47 1 -0.000000530 0.000000632 -0.000000299 48 1 -0.000000196 0.000000788 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002298 RMS 0.000000728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001731 RMS 0.000000309 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= -1.37D-10 DEPred=-3.27D-10 R= 4.19D-01 Trust test= 4.19D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00104 0.00347 0.00425 0.00503 0.00649 Eigenvalues --- 0.00748 0.00898 0.01105 0.01324 0.01479 Eigenvalues --- 0.01589 0.01704 0.01852 0.01950 0.01992 Eigenvalues --- 0.02041 0.02113 0.02144 0.02151 0.02162 Eigenvalues --- 0.02184 0.02212 0.02244 0.02253 0.02268 Eigenvalues --- 0.02325 0.02336 0.02428 0.02503 0.02674 Eigenvalues --- 0.02785 0.02963 0.03881 0.04199 0.04524 Eigenvalues --- 0.04855 0.05076 0.05299 0.05523 0.05619 Eigenvalues --- 0.05824 0.05839 0.06071 0.07185 0.07357 Eigenvalues --- 0.08124 0.08351 0.09040 0.09353 0.11553 Eigenvalues --- 0.12841 0.13335 0.14005 0.14877 0.15086 Eigenvalues --- 0.15422 0.15639 0.15841 0.15872 0.15957 Eigenvalues --- 0.15976 0.16033 0.16071 0.16776 0.17267 Eigenvalues --- 0.17518 0.18062 0.19105 0.19579 0.20284 Eigenvalues --- 0.21424 0.21838 0.22270 0.22720 0.22907 Eigenvalues --- 0.23218 0.23471 0.24378 0.24539 0.24658 Eigenvalues --- 0.24887 0.25087 0.25552 0.26085 0.28306 Eigenvalues --- 0.28648 0.29422 0.29535 0.30638 0.32032 Eigenvalues --- 0.32237 0.32609 0.33711 0.34210 0.34366 Eigenvalues --- 0.34430 0.34602 0.34750 0.34927 0.35149 Eigenvalues --- 0.35387 0.35457 0.35521 0.35600 0.35623 Eigenvalues --- 0.35782 0.36168 0.36445 0.36593 0.37245 Eigenvalues --- 0.38105 0.38636 0.40685 0.41139 0.42445 Eigenvalues --- 0.42870 0.43108 0.43791 0.44989 0.45601 Eigenvalues --- 0.45911 0.46266 0.46529 0.47685 0.47907 Eigenvalues --- 0.48111 0.49120 0.49348 0.49984 0.50705 Eigenvalues --- 0.51196 0.52467 0.53674 0.55454 0.59757 Eigenvalues --- 0.62068 0.66882 1.27270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-4.97470485D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.20309 0.07393 0.23105 0.07216 0.41977 Iteration 1 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.142586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988500 7.925197 6.666767 2 9 0 -2.032093 10.800150 2.837365 3 9 0 2.387655 9.510125 -0.021447 4 8 0 1.075914 8.398705 4.442623 5 7 0 1.120316 11.153836 5.092949 6 7 0 2.125765 10.890974 5.957528 7 7 0 2.739725 12.499705 4.489648 8 7 0 -0.505163 7.357804 6.483472 9 7 0 3.779325 4.284761 11.994603 10 6 0 3.068351 11.722588 5.555576 11 6 0 1.508207 12.107775 4.225943 12 6 0 -0.107267 10.392692 5.135207 13 6 0 -0.066059 9.168026 4.179970 14 6 0 -1.360497 8.308935 4.362936 15 6 0 -1.357669 7.090943 3.428108 16 6 0 -1.491116 7.853093 5.792529 17 6 0 -2.205360 7.240736 8.035390 18 6 0 -0.886388 7.012521 7.763414 19 6 0 2.993017 4.749988 11.280880 20 6 0 0.113070 6.438017 8.683200 21 6 0 -0.104025 6.415759 10.065687 22 6 0 0.834637 5.860862 10.920548 23 6 0 2.016610 5.324445 10.398224 24 6 0 2.249139 5.351202 9.019370 25 6 0 1.301609 5.904906 8.172546 26 6 0 0.048618 9.657472 2.738921 27 6 0 1.174559 9.344554 1.979874 28 6 0 1.292238 9.826354 0.686064 29 6 0 0.322384 10.622747 0.099412 30 6 0 -0.806469 10.941914 0.845692 31 6 0 -0.921981 10.458219 2.137352 32 1 0 4.026152 11.775250 6.052879 33 1 0 0.868664 12.478500 3.437711 34 1 0 0.945593 7.984826 5.312591 35 1 0 -2.220459 8.939507 4.125043 36 1 0 -2.753210 7.027956 8.941065 37 1 0 -1.004613 6.851801 10.484438 38 1 0 0.662299 5.848850 11.990675 39 1 0 3.167247 4.937584 8.617998 40 1 0 1.476110 5.923208 7.103252 41 1 0 1.956086 8.733260 2.410533 42 1 0 0.450915 10.982958 -0.913996 43 1 0 -1.596982 11.561085 0.438663 44 1 0 -0.943559 11.046110 4.882722 45 1 0 -0.223666 10.055678 6.165873 46 1 0 -0.469832 6.482166 3.610090 47 1 0 -2.246573 6.478260 3.596321 48 1 0 -1.352087 7.411003 2.383752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657305 4.243053 4.783706 0.000000 5 N 5.457416 3.892356 5.519509 2.831191 0.000000 6 N 5.954374 5.199178 6.141944 3.099763 1.351859 7 N 7.647126 5.328111 5.423239 4.425910 2.190393 8 N 2.553918 5.241695 7.437396 2.783585 4.357247 9 N 9.351046 12.652189 13.176746 9.014730 10.093927 10 C 7.234665 5.852699 6.038338 4.031956 2.081428 11 C 6.608476 4.021412 5.055842 3.740458 1.346164 12 C 4.090931 3.025071 5.796088 2.419829 1.445021 13 C 4.033541 2.886469 4.877463 1.401765 2.486857 14 C 2.846979 2.997426 5.891886 2.439366 3.844583 15 C 3.720820 3.816024 5.637316 2.943095 5.041746 16 C 1.735410 4.208419 7.182823 2.951200 4.266602 17 C 1.718989 6.302294 9.547698 5.001562 5.918651 18 C 2.540568 6.318602 8.806898 4.098754 5.320596 19 C 8.194543 11.539027 12.278761 7.984371 9.099823 20 C 3.987160 7.602876 9.506969 4.770100 6.011938 21 C 4.706513 8.671158 10.841303 6.078090 6.976856 22 C 6.080503 9.897099 11.638567 6.961492 7.877696 23 C 6.763048 10.175556 11.235086 6.767951 7.932912 24 C 6.292301 9.286397 9.952498 5.622308 7.096590 25 C 4.975338 7.971270 9.017684 4.492471 6.088354 26 C 5.258596 2.375870 3.621111 2.354237 2.988158 27 C 6.427488 3.624454 2.346125 2.639980 3.601067 28 C 7.596573 4.077689 1.341832 4.024515 4.605693 29 C 7.833830 3.615441 2.349017 4.937374 5.084699 30 C 6.909903 2.342864 3.606159 4.790532 4.668683 31 C 5.585902 1.356201 4.063618 3.680687 3.659291 32 H 8.025280 6.927675 6.686770 4.764230 3.122740 33 H 6.785064 3.404653 4.804618 4.206843 2.134918 34 H 4.161062 4.787422 5.732194 0.972174 3.181414 35 H 2.842372 2.270592 6.225247 3.355503 4.123211 36 H 2.456183 7.211422 10.626207 6.064414 6.843616 37 H 4.434253 8.667347 11.355518 6.574574 7.217408 38 H 6.781117 10.749800 12.675680 7.977839 8.713855 39 H 7.115221 9.737481 9.805912 5.812640 7.433552 40 H 4.912354 7.368164 8.028588 3.656116 5.614925 41 H 6.573997 4.512182 2.589266 2.239648 3.708512 42 H 8.868340 4.502383 2.591687 5.980164 6.046544 43 H 7.344746 2.553843 4.505050 5.759924 5.404807 44 H 4.135783 2.329998 6.124306 3.358678 2.077349 45 H 3.526210 3.860520 6.737919 2.721040 2.040442 46 H 4.215365 4.656474 5.524657 2.599147 5.152858 47 H 3.474438 4.393261 6.614871 3.929791 5.952886 48 H 4.613725 3.486328 4.917008 3.333121 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436406 6.398733 0.000000 9 N 9.100692 11.175439 7.627122 0.000000 10 C 1.319702 1.359452 5.716847 9.863459 0.000000 11 C 2.204624 1.319009 5.631369 11.256536 2.085747 12 C 2.431240 3.600224 3.344651 9.973150 3.468412 13 C 3.306412 4.366738 2.962405 9.985077 4.271136 14 C 4.622086 5.864335 2.476473 10.042613 5.717526 15 C 5.742170 6.868057 3.183274 10.375365 6.750400 16 C 4.726286 6.417828 1.301852 8.886860 5.984804 17 C 6.033274 8.042568 2.304956 7.760774 7.351768 18 C 5.232275 7.346797 1.379421 6.863856 6.534466 19 C 8.173244 10.307430 6.484835 1.159360 9.022302 20 C 5.595450 7.824912 2.463132 5.389186 6.814866 21 C 6.471205 8.728891 3.725671 4.831384 7.652941 22 C 7.183356 9.437164 4.870682 3.508401 8.254225 23 C 7.121654 9.323011 5.081257 2.595483 8.092814 24 C 6.330812 8.477037 4.247753 3.511520 7.298187 25 C 5.517827 7.689167 2.868503 4.834467 6.619315 26 C 4.024363 4.287819 4.429087 11.333660 4.617038 27 C 4.372407 4.324776 5.201062 11.518728 4.693308 28 C 5.442107 4.869218 6.552430 12.836585 5.519278 29 C 6.135280 5.351699 7.218097 13.914600 6.206425 30 C 5.893340 5.317952 6.687391 13.771180 6.148714 31 C 4.906096 4.807187 5.354911 12.545089 5.404224 32 H 2.098215 2.150214 6.342875 9.564122 1.080494 33 H 3.232649 2.146599 6.114376 12.199578 3.145692 34 H 3.202257 4.927502 1.966930 8.146766 4.305346 35 H 5.104497 6.116483 3.317562 10.935906 6.145199 36 H 6.901362 8.940217 3.346980 7.715129 8.209243 37 H 6.826939 9.047452 4.063645 5.635278 8.037865 38 H 7.997725 10.237918 5.828309 3.487441 9.038826 39 H 6.603457 8.626224 4.888790 3.493176 7.444763 40 H 5.139401 7.188739 2.523417 5.649303 6.209939 41 H 4.155202 4.372976 4.953632 10.722301 4.479343 42 H 7.073290 6.061233 8.293273 14.918984 7.018076 43 H 6.690723 6.008204 7.443075 14.676148 6.926342 44 H 3.255768 3.979199 4.044527 10.890378 4.123806 45 H 2.502190 4.191024 2.731050 9.126966 3.740110 46 H 5.628960 6.876457 3.004050 9.653185 6.615563 47 H 6.645652 7.868862 3.484501 10.566647 7.719460 48 H 6.080915 6.860948 4.186623 11.334603 6.941938 11 12 13 14 15 11 C 0.000000 12 C 2.525475 0.000000 13 C 3.335048 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832528 3.921637 2.558872 1.535388 0.000000 16 C 5.436216 2.965918 2.521941 1.506183 2.487804 17 C 7.210445 4.769474 4.811998 3.916855 4.687010 18 C 6.649015 4.352018 4.261481 3.669975 4.361551 19 C 10.301156 8.900627 8.905051 8.914995 9.277638 20 C 7.345726 5.317542 5.269167 4.933195 5.495942 21 C 8.312698 6.334481 6.497545 6.138746 6.788590 22 C 9.181250 7.409105 7.562010 7.335799 7.902909 23 C 9.185265 7.609030 7.601139 7.532379 7.942845 24 C 8.317283 6.786457 6.583927 6.592422 6.877352 25 C 7.354858 5.599159 5.334711 5.232522 5.566698 26 C 3.216460 2.511380 1.526214 2.538027 3.006608 27 C 3.576526 3.563397 2.531939 3.630152 3.686234 28 C 4.216903 4.698322 3.806014 4.781104 4.692897 29 C 4.543099 5.059324 4.349489 5.134536 5.135800 30 C 4.259466 4.380692 3.848674 4.428378 4.669333 31 C 3.604034 3.107280 2.563101 3.124891 3.632413 32 H 3.128628 4.454070 5.201115 6.624744 7.603794 33 H 1.080630 2.860861 3.519075 4.817725 5.829444 34 H 4.300702 2.633970 1.925158 2.514944 3.107301 35 H 4.893980 2.756403 2.167182 1.092588 2.155763 36 H 8.136129 5.727741 5.871006 4.953768 5.687196 37 H 8.550338 6.477454 6.781748 6.302593 7.069202 38 H 10.009033 8.260518 8.517896 8.265961 8.884853 39 H 8.570543 7.253308 6.931595 7.069089 7.214345 40 H 6.821202 5.133865 4.631707 4.609486 4.785456 41 H 3.857935 3.799340 2.721948 3.871906 3.835836 42 H 5.366755 6.103510 5.432286 6.186892 6.105131 43 H 4.927937 5.063785 4.697641 5.102189 5.382957 44 H 2.751299 1.090912 2.188851 2.817116 4.234470 45 H 3.312674 1.090596 2.180958 2.755735 4.191774 46 H 5.994947 4.213033 2.775183 2.167290 1.091779 47 H 6.796045 4.718853 3.511428 2.173522 1.092624 48 H 5.799535 4.243883 2.822657 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365921 0.000000 19 C 7.736841 6.615146 5.704508 0.000000 20 C 3.596086 2.537545 1.474781 4.229832 0.000000 21 C 4.716973 3.036166 2.503734 3.720639 1.399606 22 C 5.972830 4.412457 3.775678 2.454076 2.420639 23 C 6.317487 5.203863 4.268399 1.436124 2.793710 24 C 5.537281 4.937724 3.764165 2.455451 2.420117 25 C 4.154423 3.755275 2.486269 3.722424 1.399143 26 C 3.866663 6.242884 5.754609 10.281923 6.760436 27 C 4.885347 7.247011 6.567740 10.532119 7.383041 28 C 6.141401 8.539977 7.921676 11.870647 8.765013 29 C 6.585693 8.989284 8.557558 12.909176 9.551817 30 C 5.872031 8.206544 7.956217 12.714920 9.086098 31 C 4.524479 6.840037 6.597475 11.468008 7.751224 32 H 6.774315 7.957632 7.052842 8.817804 7.121577 33 H 5.701589 7.617246 7.188104 11.214191 8.035764 34 H 2.487016 4.230344 3.210618 7.090599 3.800884 35 H 2.119610 4.263433 4.327905 9.794815 5.699088 36 H 3.490990 1.079659 2.207288 6.609311 2.937700 37 H 4.822165 2.755159 2.728329 4.586174 2.159836 38 H 6.860845 5.079871 4.649978 2.672743 3.404138 39 H 6.179306 5.874424 4.633319 2.675161 3.403462 40 H 3.774505 4.019699 2.683992 4.596741 2.149219 41 H 4.908747 7.154319 6.300313 9.778790 6.929012 42 H 7.651472 10.057412 9.635881 13.929365 10.624350 43 H 6.513393 8.760468 8.651379 13.601941 9.856089 44 H 3.364955 5.100228 4.956964 9.801745 6.065857 45 H 2.568500 3.917410 3.500306 8.041187 4.420158 46 H 2.772274 4.813602 4.207718 8.592601 5.106679 47 H 2.698928 4.504265 4.415903 9.460057 5.607662 48 H 3.440135 5.718223 5.414464 10.252795 6.540369 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013333 9.053789 9.017374 7.926557 6.721311 27 C 8.694423 9.601422 9.366907 8.164318 7.084949 28 C 10.077651 10.985408 10.729304 9.507189 8.451347 29 C 10.826229 11.833637 11.705040 10.538844 9.401724 30 C 10.295039 11.402326 11.435760 10.363485 9.137737 31 C 8.936948 10.068065 10.160362 9.137823 7.880392 32 H 7.866711 8.298190 8.033255 7.295632 6.810071 33 H 9.035099 9.989351 10.047240 9.157456 8.112844 34 H 5.114254 5.997726 5.838525 4.730267 3.554175 35 H 6.792633 8.061672 8.388935 7.537087 6.164093 36 H 2.942404 4.260646 5.270336 5.276469 4.277081 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155240 3.405050 3.871688 39 H 3.870663 3.405180 2.154724 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259314 9.051446 8.684866 7.429733 6.452032 42 H 11.904651 12.901145 12.745058 11.559501 10.443924 43 H 11.017391 12.176832 12.294169 11.268710 10.010352 44 H 7.000578 8.155006 8.480614 7.728982 6.503515 45 H 5.335905 6.428330 6.731731 6.032355 4.856142 46 H 6.466295 7.451877 7.321303 6.158912 4.928208 47 H 6.815213 7.969903 8.109988 7.133804 5.818949 48 H 7.846037 8.947714 8.940560 7.825793 6.543742 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442392 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593575 5.534368 6.330497 7.105627 7.152864 33 H 3.019765 3.469939 3.845108 3.858300 3.447568 34 H 3.197825 3.606700 4.991607 5.875735 5.636247 35 H 2.754181 4.036330 4.995209 5.050252 4.094281 36 H 7.295970 8.321789 9.609460 10.027793 9.200214 37 H 8.305065 9.126347 10.494361 11.127880 10.472521 38 H 10.023829 10.615954 12.000483 12.818259 12.341281 39 H 8.158844 8.213214 9.504279 10.629236 10.594864 40 H 5.918602 6.168107 7.513233 8.512963 8.339942 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975959 4.909026 4.966076 4.040701 45 H 3.460737 4.470270 5.690243 6.117327 5.424887 46 H 3.333211 3.681697 4.778955 5.486062 5.257811 47 H 4.013779 4.746860 5.674725 6.000390 5.437284 48 H 2.671094 3.207129 3.963397 4.282215 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445925 0.000000 33 H 2.996477 4.159735 0.000000 34 H 4.437077 4.940160 4.869722 0.000000 35 H 2.818411 7.125878 4.747586 3.513626 0.000000 36 H 7.836492 8.765738 8.550632 5.269020 5.208831 37 H 9.093235 8.317912 9.210063 5.642256 6.802845 38 H 10.992915 9.038536 10.823494 7.017083 8.929200 39 H 9.444468 7.353315 9.433148 5.014693 8.076473 40 H 7.139841 6.469343 7.535053 2.781759 5.624270 41 H 3.366509 5.177409 4.032915 3.162782 4.519470 42 H 3.386875 7.870667 4.620445 6.928484 6.058370 43 H 2.134827 7.948894 3.989404 6.558162 4.566266 44 H 2.807693 5.157416 2.724693 3.622864 2.577271 45 H 4.108365 4.585919 3.808690 2.526596 3.065617 46 H 4.264082 7.361918 6.146324 2.675804 3.060784 47 H 4.441081 8.569706 6.762598 3.924952 2.517531 48 H 3.087269 7.838022 5.632236 3.766524 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728225 2.460337 0.000000 39 H 6.286958 4.955022 4.298851 0.000000 40 H 4.741853 4.295194 4.955271 2.475047 0.000000 41 H 8.230029 8.803043 10.088252 7.376089 5.490754 42 H 11.091920 12.211033 13.890078 11.609648 9.535637 43 H 9.704482 11.110619 13.083690 11.552929 9.254529 44 H 5.990872 6.998226 8.950602 8.256217 6.085202 45 H 4.823627 5.433664 7.239520 6.611059 4.565657 46 H 5.825032 6.905019 8.480390 6.379124 4.037488 47 H 5.396771 7.009148 8.906339 7.543234 5.144417 48 H 6.716265 8.127395 9.939368 8.087522 5.699641 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962424 4.521264 0.000000 45 H 4.539019 7.172131 6.078913 1.773606 0.000000 46 H 3.520148 6.447655 6.092933 4.761680 4.400297 47 H 4.914617 6.921828 6.018960 4.921171 4.846924 48 H 3.562736 5.185058 4.589828 4.430096 4.751008 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329297 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989109134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564609448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3661 3659. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 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 -0.000000410 0.000000163 0.000000277 2 9 -0.000000139 0.000000979 0.000000618 3 9 -0.000000048 0.000000730 0.000000012 4 8 0.000000046 0.000000330 -0.000000465 5 7 0.000000229 -0.000000555 0.000000905 6 7 0.000000247 -0.000000245 -0.000000226 7 7 0.000001200 0.000000012 0.000000954 8 7 0.000000293 -0.000000620 0.000000375 9 7 0.000000091 -0.000002201 -0.000000773 10 6 0.000000487 -0.000000099 0.000000803 11 6 -0.000000282 -0.000000408 0.000000571 12 6 0.000000488 0.000000449 0.000000450 13 6 0.000000117 0.000000343 0.000000515 14 6 -0.000000161 0.000000665 -0.000000289 15 6 -0.000000429 0.000000492 -0.000000324 16 6 -0.000000176 0.000000364 -0.000000140 17 6 0.000000599 -0.000000388 -0.000000567 18 6 -0.000000578 -0.000000268 0.000000157 19 6 -0.000000800 -0.000001088 -0.000001742 20 6 -0.000000271 -0.000000525 -0.000000286 21 6 0.000000001 -0.000001051 -0.000000762 22 6 0.000000221 -0.000001332 -0.000000476 23 6 -0.000000224 -0.000001197 -0.000000407 24 6 0.000000099 -0.000001183 -0.000000694 25 6 -0.000000295 -0.000000567 -0.000000591 26 6 -0.000000050 0.000000648 0.000000365 27 6 -0.000000042 0.000000620 -0.000000071 28 6 -0.000000356 0.000001172 0.000000226 29 6 -0.000000142 0.000001150 0.000000639 30 6 0.000000215 0.000001234 0.000000108 31 6 0.000000126 0.000000767 0.000000441 32 1 0.000000496 -0.000000713 0.000000455 33 1 0.000000268 0.000000471 0.000000735 34 1 -0.000000154 -0.000000089 0.000000189 35 1 0.000000057 0.000000695 0.000000259 36 1 0.000000197 -0.000000181 -0.000000328 37 1 0.000000165 -0.000000951 -0.000000403 38 1 0.000000085 -0.000001441 -0.000000766 39 1 -0.000000386 -0.000001021 -0.000000841 40 1 -0.000000272 -0.000000515 -0.000000531 41 1 -0.000000051 0.000000348 -0.000000028 42 1 -0.000000027 0.000001370 0.000000629 43 1 0.000000143 0.000001325 0.000000820 44 1 0.000000289 0.000000127 0.000000672 45 1 0.000000154 0.000000014 0.000000263 46 1 -0.000000258 0.000000383 -0.000000329 47 1 -0.000000406 0.000000792 -0.000000277 48 1 -0.000000354 0.000000996 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002201 RMS 0.000000612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000813 RMS 0.000000159 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= 1.14D-10 DEPred=-7.14D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00113 0.00198 0.00365 0.00471 0.00650 Eigenvalues --- 0.00779 0.00896 0.01246 0.01399 0.01461 Eigenvalues --- 0.01613 0.01826 0.01891 0.01963 0.02006 Eigenvalues --- 0.02105 0.02106 0.02138 0.02152 0.02169 Eigenvalues --- 0.02179 0.02209 0.02230 0.02239 0.02283 Eigenvalues --- 0.02341 0.02383 0.02403 0.02502 0.02732 Eigenvalues --- 0.02812 0.03027 0.03257 0.04209 0.04480 Eigenvalues --- 0.04797 0.04920 0.04960 0.05451 0.05618 Eigenvalues --- 0.05806 0.05925 0.06109 0.06461 0.07818 Eigenvalues --- 0.08388 0.08622 0.09232 0.09300 0.11559 Eigenvalues --- 0.12901 0.13622 0.14038 0.14406 0.15205 Eigenvalues --- 0.15513 0.15689 0.15780 0.15879 0.15958 Eigenvalues --- 0.15971 0.16050 0.16090 0.16675 0.17368 Eigenvalues --- 0.17667 0.18202 0.18814 0.18998 0.20142 Eigenvalues --- 0.21653 0.22056 0.22314 0.22728 0.22777 Eigenvalues --- 0.23381 0.23475 0.24437 0.24655 0.24716 Eigenvalues --- 0.24934 0.25188 0.25606 0.26952 0.27776 Eigenvalues --- 0.28407 0.29064 0.30003 0.30348 0.31971 Eigenvalues --- 0.32654 0.32899 0.33477 0.33801 0.34432 Eigenvalues --- 0.34479 0.34603 0.34668 0.35066 0.35410 Eigenvalues --- 0.35440 0.35512 0.35543 0.35631 0.35692 Eigenvalues --- 0.35793 0.36213 0.36431 0.36953 0.37308 Eigenvalues --- 0.38188 0.38959 0.40630 0.41436 0.41844 Eigenvalues --- 0.43087 0.43348 0.43446 0.45132 0.45320 Eigenvalues --- 0.45973 0.46271 0.46972 0.47600 0.47970 Eigenvalues --- 0.48791 0.49140 0.49661 0.50011 0.51213 Eigenvalues --- 0.51591 0.52300 0.53709 0.55756 0.60067 Eigenvalues --- 0.63067 0.68626 1.27785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-1.15466759D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.52949 0.23736 0.06374 0.11239 0.05702 Iteration 1 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.768237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925176 6.666759 2 9 0 -2.032098 10.800152 2.837369 3 9 0 2.387645 9.510138 -0.021456 4 8 0 1.075914 8.398698 4.442611 5 7 0 1.120323 11.153822 5.092948 6 7 0 2.125773 10.890959 5.957524 7 7 0 2.739732 12.499690 4.489645 8 7 0 -0.505159 7.357803 6.483472 9 7 0 3.779315 4.284766 11.994619 10 6 0 3.068358 11.722573 5.555573 11 6 0 1.508212 12.107761 4.225942 12 6 0 -0.107261 10.392683 5.135207 13 6 0 -0.066059 9.168021 4.179966 14 6 0 -1.360496 8.308930 4.362933 15 6 0 -1.357671 7.090940 3.428103 16 6 0 -1.491114 7.853086 5.792526 17 6 0 -2.205359 7.240724 8.035383 18 6 0 -0.886386 7.012518 7.763413 19 6 0 2.993011 4.749995 11.280893 20 6 0 0.113073 6.438022 8.683203 21 6 0 -0.104027 6.415763 10.065689 22 6 0 0.834633 5.860871 10.920554 23 6 0 2.016609 5.324456 10.398235 24 6 0 2.249144 5.351214 9.019382 25 6 0 1.301616 5.904915 8.172554 26 6 0 0.048613 9.657473 2.738918 27 6 0 1.174553 9.344558 1.979867 28 6 0 1.292230 9.826366 0.686059 29 6 0 0.322377 10.622766 0.099414 30 6 0 -0.806474 10.941929 0.845698 31 6 0 -0.921986 10.458224 2.137355 32 1 0 4.026161 11.775232 6.052873 33 1 0 0.868668 12.478488 3.437712 34 1 0 0.945601 7.984824 5.312583 35 1 0 -2.220458 8.939504 4.125042 36 1 0 -2.753209 7.027943 8.941058 37 1 0 -1.004619 6.851803 10.484434 38 1 0 0.662292 5.848859 11.990680 39 1 0 3.167255 4.937597 8.618014 40 1 0 1.476121 5.923218 7.103261 41 1 0 1.956080 8.733260 2.410520 42 1 0 0.450909 10.982985 -0.913990 43 1 0 -1.596987 11.561105 0.438675 44 1 0 -0.943553 11.046104 4.882725 45 1 0 -0.223662 10.055668 6.165872 46 1 0 -0.469837 6.482158 3.610085 47 1 0 -2.246579 6.478262 3.596312 48 1 0 -1.352085 7.411004 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883075 0.000000 3 F 8.726241 5.419515 0.000000 4 O 4.657310 4.243056 4.783705 0.000000 5 N 5.457424 3.892361 5.519504 2.831187 0.000000 6 N 5.954384 5.199183 6.141942 3.099762 1.351858 7 N 7.647135 5.328115 5.423229 4.425905 2.190393 8 N 2.553919 5.241696 7.437402 2.783589 4.357237 9 N 9.351045 12.652194 13.176772 9.014746 10.093922 10 C 7.234674 5.852704 6.038335 4.031955 2.081428 11 C 6.608483 4.021415 5.055832 3.740451 1.346163 12 C 4.090940 3.025076 5.796086 2.419829 1.445020 13 C 4.033544 2.886473 4.877463 1.401764 2.486854 14 C 2.846978 2.997429 5.891886 2.439365 3.844580 15 C 3.720814 3.816028 5.637319 2.943093 5.041744 16 C 1.735411 4.208421 7.182825 2.951203 4.266600 17 C 1.718988 6.302293 9.547700 5.001567 5.918651 18 C 2.540568 6.318602 8.806904 4.098761 5.320589 19 C 8.194542 11.539030 12.278783 7.984384 9.099815 20 C 3.987160 7.602875 9.506979 4.770108 6.011926 21 C 4.706511 8.671155 10.841313 6.078099 6.976847 22 C 6.080501 9.897097 11.638581 6.961503 7.877687 23 C 6.763047 10.175557 11.235104 6.767963 7.932901 24 C 6.292302 9.286401 9.952516 5.622318 7.096576 25 C 4.975338 7.971272 9.017698 4.492479 6.088339 26 C 5.258598 2.375871 3.621111 2.354237 2.988156 27 C 6.427490 3.624455 2.346125 2.639979 3.601063 28 C 7.596575 4.077689 1.341832 4.024514 4.605687 29 C 7.833832 3.615441 2.349018 4.937373 5.084694 30 C 6.909906 2.342864 3.606158 4.790532 4.668680 31 C 5.585904 1.356201 4.063618 3.680688 3.659291 32 H 8.025290 6.927680 6.686768 4.764229 3.122740 33 H 6.785069 3.404654 4.804606 4.206835 2.134918 34 H 4.161071 4.787425 5.732193 0.972174 3.181402 35 H 2.842372 2.270593 6.225245 3.355501 4.123210 36 H 2.456181 7.211420 10.626209 6.064419 6.843616 37 H 4.434250 8.667340 11.355524 6.574582 7.217401 38 H 6.781115 10.749797 12.675693 7.977851 8.713848 39 H 7.115222 9.737488 9.805935 5.812652 7.433538 40 H 4.912355 7.368169 8.028602 3.656121 5.614906 41 H 6.573999 4.512184 2.589265 2.239647 3.708508 42 H 8.868343 4.502383 2.591687 5.980163 6.046537 43 H 7.344748 2.553841 4.505050 5.759924 5.404804 44 H 4.135793 2.330001 6.124301 3.358676 2.077349 45 H 3.526219 3.860522 6.737919 2.721043 2.040443 46 H 4.215356 4.656481 5.524668 2.599149 5.152857 47 H 3.474429 4.393260 6.614873 3.929792 5.952883 48 H 4.613720 3.486333 4.917006 3.333113 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436396 6.398724 0.000000 9 N 9.100687 11.175435 7.627124 0.000000 10 C 1.319702 1.359452 5.716838 9.863455 0.000000 11 C 2.204623 1.319010 5.631360 11.256532 2.085748 12 C 2.431239 3.600222 3.344644 9.973147 3.468411 13 C 3.306411 4.366736 2.962405 9.985084 4.271136 14 C 4.622085 5.864333 2.476476 10.042619 5.717526 15 C 5.742169 6.868054 3.183281 10.375377 6.750399 16 C 4.726284 6.417826 1.301853 8.886861 5.984802 17 C 6.033276 8.042569 2.304955 7.760771 7.351770 18 C 5.232269 7.346792 1.379422 6.863855 6.534461 19 C 8.173236 10.307423 6.484836 1.159361 9.022294 20 C 5.595438 7.824902 2.463133 5.389186 6.814856 21 C 6.471198 8.728883 3.725671 4.831384 7.652934 22 C 7.183348 9.437156 4.870682 3.508400 8.254217 23 C 7.121642 9.323000 5.081258 2.595483 8.092802 24 C 6.330795 8.477022 4.247755 3.511520 7.298171 25 C 5.517809 7.689151 2.868504 4.834466 6.619298 26 C 4.024363 4.287815 4.429089 11.333672 4.617038 27 C 4.372406 4.324770 5.201066 11.518748 4.693307 28 C 5.442104 4.869208 6.552435 12.836606 5.519275 29 C 6.135276 5.351688 7.218102 13.914617 6.206420 30 C 5.893338 5.317946 6.687395 13.771192 6.148712 31 C 4.906097 4.807186 5.354913 12.545098 5.404225 32 H 2.098215 2.150215 6.342866 9.564118 1.080494 33 H 3.232648 2.146600 6.114367 12.199575 3.145692 34 H 3.202245 4.927489 1.966937 8.146778 4.305335 35 H 5.104497 6.116481 3.317563 10.935909 6.145199 36 H 6.901364 8.940218 3.346979 7.715123 8.209245 37 H 6.826936 9.047447 4.063643 5.635278 8.037862 38 H 7.997719 10.237912 5.828309 3.487440 9.038820 39 H 6.603439 8.626208 4.888792 3.493174 7.444745 40 H 5.139378 7.188719 2.523418 5.649302 6.209917 41 H 4.155201 4.372970 4.953637 10.722325 4.479343 42 H 7.073284 6.061219 8.293278 14.919002 7.018068 43 H 6.690720 6.008197 7.443078 14.676157 6.926338 44 H 3.255768 3.979198 4.044521 10.890373 4.123805 45 H 2.502192 4.191025 2.731041 9.126961 3.740111 46 H 5.628959 6.876456 3.004056 9.653198 6.615565 47 H 6.645651 7.868859 3.484513 10.566664 7.719460 48 H 6.080910 6.860940 4.186628 11.334614 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335043 1.553699 0.000000 14 C 4.762287 2.551281 1.564316 0.000000 15 C 5.832524 3.921637 2.558873 1.535388 0.000000 16 C 5.436212 2.965918 2.521941 1.506184 2.487804 17 C 7.210444 4.769474 4.811998 3.916854 4.687008 18 C 6.649008 4.352013 4.261482 3.669976 4.361556 19 C 10.301149 8.900622 8.905056 8.914999 9.277649 20 C 7.345715 5.317534 5.269168 4.933197 5.495950 21 C 8.312689 6.334473 6.497546 6.138747 6.788596 22 C 9.181241 7.409098 7.562012 7.335801 7.902917 23 C 9.185254 7.609022 7.601143 7.532383 7.942857 24 C 8.317270 6.786448 6.583930 6.592428 6.877367 25 C 7.354843 5.599149 5.334712 5.232527 5.566712 26 C 3.216455 2.511380 1.526214 2.538027 3.006610 27 C 3.576517 3.563395 2.531939 3.630152 3.686237 28 C 4.216893 4.698319 3.806015 4.781105 4.692903 29 C 4.543088 5.059321 4.349490 5.134539 5.135808 30 C 4.259459 4.380691 3.848676 4.428382 4.669342 31 C 3.604031 3.107280 2.563103 3.124893 3.632418 32 H 3.128629 4.454069 5.201114 6.624743 7.603793 33 H 1.080631 2.860859 3.519069 4.817720 5.829439 34 H 4.300689 2.633964 1.925157 2.514948 3.107307 35 H 4.893978 2.756404 2.167181 1.092588 2.155763 36 H 8.136128 5.727741 5.871006 4.953767 5.687194 37 H 8.550330 6.477447 6.781747 6.302591 7.069204 38 H 10.009025 8.260512 8.517898 8.265963 8.884860 39 H 8.570529 7.253301 6.931600 7.069097 7.214363 40 H 6.821185 5.133854 4.631708 4.609492 4.785472 41 H 3.857927 3.799340 2.721948 3.871905 3.835836 42 H 5.366742 6.103507 5.432286 6.186896 6.105141 43 H 4.927930 5.063783 4.697643 5.102193 5.382966 44 H 2.751297 1.090912 2.188850 2.817117 4.234471 45 H 3.312673 1.090596 2.180959 2.755735 4.191774 46 H 5.994946 4.213035 2.775187 2.167290 1.091779 47 H 6.796040 4.718853 3.511428 2.173522 1.092623 48 H 5.799527 4.243881 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036165 2.503733 3.720639 1.399605 22 C 5.972830 4.412455 3.775678 2.454075 2.420639 23 C 6.317488 5.203861 4.268398 1.436124 2.793710 24 C 5.537283 4.937723 3.764165 2.455450 2.420118 25 C 4.154425 3.755274 2.486269 3.722423 1.399143 26 C 3.866664 6.242884 5.754612 10.281933 6.760439 27 C 4.885349 7.247013 6.567746 10.532136 7.383049 28 C 6.141403 8.539979 7.921682 11.870665 8.765021 29 C 6.585696 8.989286 8.557562 12.909190 9.551823 30 C 5.872034 8.206545 7.956220 12.714929 9.086101 31 C 4.524481 6.840036 6.597476 11.468015 7.751226 32 H 6.774314 7.957635 7.052837 8.817796 7.121566 33 H 5.701584 7.617244 7.188097 11.214184 8.035754 34 H 2.487022 4.230352 3.210627 7.090609 3.800892 35 H 2.119610 4.263431 4.327905 9.794817 5.699088 36 H 3.490988 1.079658 2.207286 6.609306 2.937698 37 H 4.822163 2.755157 2.728327 4.586173 2.159834 38 H 6.860845 5.079870 4.649978 2.672742 3.404138 39 H 6.179310 5.874423 4.633320 2.675159 3.403462 40 H 3.774507 4.019698 2.683993 4.596740 2.149219 41 H 4.908749 7.154322 6.300320 9.778811 6.929022 42 H 7.651475 10.057413 9.635886 13.929380 10.624356 43 H 6.513396 8.760467 8.651380 13.601948 9.856091 44 H 3.364955 5.100228 4.956959 9.801738 6.065848 45 H 2.568499 3.917410 3.500300 8.041180 4.420147 46 H 2.772273 4.813597 4.207722 8.592613 5.106687 47 H 2.698930 4.504265 4.415913 9.460074 5.607677 48 H 3.440135 5.718221 5.414468 10.252805 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013336 9.053794 9.017382 7.926565 6.721317 27 C 8.694431 9.601433 9.366921 8.164332 7.084960 28 C 10.077658 10.985419 10.729319 9.507205 8.451359 29 C 10.826233 11.833644 11.705051 10.538858 9.401734 30 C 10.295040 11.402330 11.435767 10.363494 9.137744 31 C 8.936947 10.068067 10.160367 9.137829 7.880397 32 H 7.866705 8.298182 8.033242 7.295612 6.810051 33 H 9.035090 9.989342 10.047230 9.157445 8.112831 34 H 5.114263 5.997736 5.838534 4.730274 3.554181 35 H 6.792630 8.061671 8.388936 7.537090 6.164096 36 H 2.942400 4.260642 5.270332 5.276466 4.277078 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148197 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051461 8.684884 7.429750 6.452045 42 H 11.904655 12.901153 12.745070 11.559515 10.443935 43 H 11.017389 12.176832 12.294173 11.268718 10.010357 44 H 7.000569 8.154997 8.480605 7.728973 6.503505 45 H 5.335896 6.428321 6.731721 6.032344 4.856129 46 H 6.466300 7.451885 7.321316 6.158927 4.928222 47 H 6.815224 7.969916 8.110006 7.133825 5.818970 48 H 7.846042 8.947721 8.940570 7.825805 6.543753 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593575 5.534368 6.330493 7.105622 7.152862 33 H 3.019756 3.469927 3.845094 3.858285 3.447557 34 H 3.197826 3.606701 4.991608 5.875735 5.636248 35 H 2.754179 4.036328 4.995208 5.050253 4.094283 36 H 7.295969 8.321791 9.609461 10.027793 9.200213 37 H 8.305065 9.126351 10.494365 11.127881 10.472518 38 H 10.023833 10.615964 12.000493 12.818265 12.341283 39 H 8.158856 8.213232 9.504299 10.629253 10.594878 40 H 5.918608 6.168118 7.513245 8.512975 8.339952 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740182 3.975955 4.909021 4.966070 4.040697 45 H 3.460738 4.470271 5.690242 6.117325 5.424886 46 H 3.333219 3.681707 4.778968 5.486078 5.257825 47 H 4.013778 4.746861 5.674728 6.000395 5.437289 48 H 2.671091 3.207125 3.963398 4.282222 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445926 0.000000 33 H 2.996471 4.159736 0.000000 34 H 4.437078 4.940149 4.869710 0.000000 35 H 2.818411 7.125878 4.747582 3.513629 0.000000 36 H 7.836490 8.765741 8.550629 5.269027 5.208829 37 H 9.093231 8.317910 9.210054 5.642264 6.802840 38 H 10.992916 9.038532 10.823486 7.017093 8.929198 39 H 9.444478 7.353293 9.433137 5.014701 8.076479 40 H 7.139848 6.469318 7.535039 2.781762 5.624274 41 H 3.366510 5.177409 4.032905 3.162782 4.519468 42 H 3.386875 7.870659 4.620429 6.928484 6.058371 43 H 2.134826 7.948891 3.989395 6.558163 4.566269 44 H 2.807691 5.157415 2.724690 3.622860 2.577273 45 H 4.108365 4.585920 3.808688 2.526592 3.065616 46 H 4.264092 7.361918 6.146323 2.675812 3.060784 47 H 4.441081 8.569706 6.762591 3.924962 2.517529 48 H 3.087272 7.838016 5.632228 3.766524 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728221 2.460338 0.000000 39 H 6.286955 4.955022 4.298850 0.000000 40 H 4.741851 4.295192 4.955271 2.475048 0.000000 41 H 8.230032 8.803051 10.088266 7.376110 5.490766 42 H 11.091921 12.211033 13.890084 11.609667 9.535650 43 H 9.704479 11.110613 13.083689 11.552941 9.254537 44 H 5.990871 6.998217 8.950593 8.256209 6.085192 45 H 4.823627 5.433657 7.239512 6.611049 4.565643 46 H 5.825027 6.905020 8.480398 6.379143 4.037504 47 H 5.396771 7.009154 8.906351 7.543258 5.144440 48 H 6.716264 8.127396 9.939374 8.087537 5.699654 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457456 5.962417 4.521259 0.000000 45 H 4.539020 7.172128 6.078910 1.773605 0.000000 46 H 3.520155 6.447672 6.092948 4.761683 4.400298 47 H 4.914617 6.921835 6.018965 4.921171 4.846924 48 H 3.562729 5.185067 4.589839 4.430095 4.751005 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989172013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564672214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000010 -0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3665 3664. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000047 0.000000521 -0.000000055 2 9 0.000000429 0.000000776 0.000000574 3 9 -0.000000040 0.000000900 0.000000005 4 8 0.000000278 0.000000013 0.000000056 5 7 0.000000123 0.000000316 0.000000525 6 7 0.000000605 -0.000000341 0.000000704 7 7 0.000000291 -0.000000024 0.000001232 8 7 -0.000000670 -0.000000129 -0.000000150 9 7 -0.000000149 -0.000001941 -0.000001106 10 6 0.000000496 -0.000000457 0.000000059 11 6 0.000000802 0.000000079 0.000000347 12 6 -0.000000162 -0.000000049 0.000000373 13 6 -0.000000266 0.000000356 -0.000000032 14 6 -0.000000096 0.000000530 0.000000083 15 6 -0.000000338 0.000000680 -0.000000183 16 6 0.000000350 -0.000000123 0.000000187 17 6 -0.000000206 -0.000000353 0.000000136 18 6 0.000000498 -0.000000101 -0.000000895 19 6 -0.000000404 -0.000001251 -0.000001142 20 6 -0.000000083 -0.000000738 -0.000000482 21 6 -0.000000053 -0.000000856 -0.000000157 22 6 0.000000158 -0.000001340 -0.000000625 23 6 -0.000000029 -0.000001467 -0.000000789 24 6 -0.000000278 -0.000001031 -0.000000581 25 6 -0.000000122 -0.000000774 -0.000000692 26 6 -0.000000009 0.000000659 0.000000194 27 6 -0.000000035 0.000000623 0.000000157 28 6 -0.000000254 0.000000853 0.000000378 29 6 0.000000043 0.000001171 0.000000288 30 6 -0.000000013 0.000001098 0.000000743 31 6 -0.000000203 0.000000979 0.000000595 32 1 0.000000465 -0.000000630 0.000000515 33 1 0.000000383 0.000000356 0.000000862 34 1 -0.000000113 -0.000000100 -0.000000058 35 1 -0.000000018 0.000000651 0.000000256 36 1 -0.000000082 -0.000000393 -0.000000051 37 1 0.000000029 -0.000000883 -0.000000246 38 1 -0.000000065 -0.000001422 -0.000000616 39 1 -0.000000336 -0.000001038 -0.000000992 40 1 -0.000000246 -0.000000515 -0.000000603 41 1 -0.000000159 0.000000456 -0.000000062 42 1 -0.000000082 0.000001323 0.000000481 43 1 0.000000112 0.000001312 0.000000715 44 1 0.000000314 0.000000296 0.000000642 45 1 0.000000302 -0.000000050 0.000000330 46 1 -0.000000425 0.000000511 -0.000000428 47 1 -0.000000364 0.000000720 -0.000000324 48 1 -0.000000329 0.000000826 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000465 RMS 0.000000108 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 DE= -1.61D-10 DEPred=-1.77D-11 R= 9.13D+00 Trust test= 9.13D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00227 0.00315 0.00374 0.00418 Eigenvalues --- 0.00558 0.00697 0.00952 0.01116 0.01284 Eigenvalues --- 0.01570 0.01653 0.01762 0.01886 0.01967 Eigenvalues --- 0.02062 0.02093 0.02133 0.02145 0.02166 Eigenvalues --- 0.02190 0.02207 0.02214 0.02230 0.02257 Eigenvalues --- 0.02309 0.02342 0.02447 0.02508 0.02566 Eigenvalues --- 0.02701 0.02807 0.03312 0.03483 0.04062 Eigenvalues --- 0.04589 0.04755 0.04940 0.05181 0.05337 Eigenvalues --- 0.05499 0.05656 0.05784 0.06277 0.07070 Eigenvalues --- 0.07996 0.08350 0.08708 0.09084 0.10522 Eigenvalues --- 0.11925 0.13377 0.13783 0.14397 0.14504 Eigenvalues --- 0.15270 0.15712 0.15732 0.15793 0.15927 Eigenvalues --- 0.15990 0.16034 0.16069 0.16451 0.16579 Eigenvalues --- 0.17057 0.17980 0.18870 0.19508 0.19832 Eigenvalues --- 0.21063 0.21467 0.22145 0.22396 0.22642 Eigenvalues --- 0.23098 0.23274 0.24114 0.24482 0.24839 Eigenvalues --- 0.24893 0.25046 0.25248 0.25487 0.27513 Eigenvalues --- 0.28451 0.28787 0.29235 0.30344 0.31310 Eigenvalues --- 0.31574 0.32405 0.33208 0.33778 0.34277 Eigenvalues --- 0.34410 0.34625 0.34797 0.34958 0.35296 Eigenvalues --- 0.35372 0.35479 0.35521 0.35590 0.35677 Eigenvalues --- 0.35708 0.35911 0.36435 0.36690 0.36843 Eigenvalues --- 0.37676 0.38582 0.40472 0.41558 0.42395 Eigenvalues --- 0.42609 0.43235 0.43498 0.44244 0.45074 Eigenvalues --- 0.45320 0.46272 0.46559 0.47498 0.47767 Eigenvalues --- 0.48139 0.48796 0.49369 0.50459 0.51321 Eigenvalues --- 0.51652 0.52781 0.54155 0.55638 0.60434 Eigenvalues --- 0.63012 0.68446 1.27694 Eigenvalue 1 is 8.32D-07 Eigenvector: D62 D60 D34 D56 D61 1 0.22906 0.21835 0.21291 0.20720 0.20390 D59 D54 D75 D57 D76 1 0.20390 0.19648 -0.19452 0.19318 -0.18254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-6.83980022D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.05232 0.25827 0.24610 0.06565 0.37765 Iteration 1 RMS(Cart)= 0.00007574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00001 0.00001 2.64400 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 0.00000 -0.00001 -0.00001 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 0.00000 2.20987 A15 1.95484 0.00000 0.00000 0.00001 0.00001 1.95486 A16 1.90602 0.00000 0.00000 0.00002 0.00002 1.90604 A17 1.85572 0.00000 0.00000 -0.00001 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 -0.00001 -0.00001 1.91801 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89862 A21 1.91665 0.00000 0.00000 -0.00001 -0.00001 1.91665 A22 1.92922 0.00000 0.00000 0.00002 0.00002 1.92924 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94220 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00001 0.00001 1.88481 A30 1.91556 0.00000 0.00000 -0.00001 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 -0.00001 -0.00001 1.88922 A33 1.92021 0.00000 0.00000 -0.00001 -0.00001 1.92020 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00001 0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 -0.00001 -0.00001 1.98439 A40 2.14171 0.00000 0.00000 0.00001 0.00001 2.14172 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 -0.00001 -0.00001 2.11200 A44 2.24476 0.00000 0.00000 0.00001 0.00001 2.24477 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00001 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00001 0.00001 2.09872 A53 2.07748 0.00000 0.00000 -0.00001 -0.00001 2.07747 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09279 A57 2.09240 0.00000 0.00000 -0.00001 -0.00001 2.09239 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00001 0.00001 2.08349 A65 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00001 0.00001 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 -0.00001 0.00000 3.14010 A85 3.14382 0.00000 0.00000 0.00001 0.00001 3.14383 D1 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D2 3.12912 0.00000 0.00000 0.00001 0.00002 3.12914 D3 0.00839 0.00000 0.00000 -0.00001 -0.00001 0.00839 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21051 0.00000 0.00000 0.00002 0.00002 1.21053 D6 -0.90691 0.00000 0.00000 0.00002 0.00002 -0.90689 D7 -3.00544 0.00000 0.00000 0.00002 0.00002 -3.00542 D8 0.00667 0.00000 0.00000 0.00001 0.00001 0.00668 D9 3.08190 0.00000 0.00001 0.00000 0.00001 3.08191 D10 -0.00844 0.00000 0.00000 -0.00003 -0.00003 -0.00847 D11 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D12 -3.07602 0.00000 -0.00001 -0.00002 -0.00002 -3.07604 D13 0.06940 0.00000 0.00000 0.00002 0.00001 0.06942 D14 -1.60701 0.00000 0.00001 0.00004 0.00006 -1.60696 D15 2.53410 0.00000 0.00001 0.00002 0.00003 2.53413 D16 0.48830 0.00000 0.00001 0.00004 0.00005 0.48835 D17 1.45346 0.00000 0.00002 0.00003 0.00005 1.45351 D18 -0.68862 0.00000 0.00002 0.00001 0.00003 -0.68859 D19 -2.73441 0.00000 0.00002 0.00002 0.00004 -2.73437 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D22 -0.00181 0.00000 0.00000 -0.00002 -0.00002 -0.00183 D23 -3.13646 0.00000 0.00000 -0.00002 -0.00002 -3.13648 D24 0.00606 0.00000 0.00000 0.00003 0.00003 0.00609 D25 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D26 -0.00733 0.00000 0.00000 -0.00003 -0.00003 -0.00735 D27 -3.13697 0.00000 0.00000 -0.00002 -0.00002 -3.13699 D28 0.01421 0.00000 0.00000 0.00002 0.00002 0.01423 D29 -3.13896 0.00000 0.00000 0.00001 0.00001 -3.13895 D30 0.92560 0.00000 0.00000 0.00002 0.00002 0.92562 D31 3.05053 0.00000 0.00000 0.00004 0.00004 3.05057 D32 -1.11677 0.00000 0.00000 0.00002 0.00002 -1.11675 D33 3.05485 0.00000 0.00000 0.00005 0.00005 3.05490 D34 -1.10340 0.00000 0.00000 0.00007 0.00007 -1.10333 D35 1.01248 0.00000 0.00000 0.00005 0.00005 1.01254 D36 -1.13295 0.00000 0.00000 0.00003 0.00003 -1.13292 D37 0.99198 0.00000 0.00000 0.00005 0.00005 0.99203 D38 3.10787 0.00000 0.00000 0.00003 0.00003 3.10790 D39 -1.02884 0.00000 -0.00001 0.00003 0.00002 -1.02882 D40 1.10300 0.00000 -0.00001 0.00002 0.00002 1.10302 D41 -3.11761 0.00000 -0.00001 0.00002 0.00001 -3.11760 D42 3.13694 0.00000 -0.00001 0.00002 0.00001 3.13696 D43 -1.01440 0.00000 -0.00001 0.00002 0.00001 -1.01439 D44 1.04817 0.00000 -0.00001 0.00002 0.00001 1.04818 D45 1.03324 0.00000 -0.00001 0.00003 0.00003 1.03327 D46 -3.11811 0.00000 -0.00001 0.00003 0.00002 -3.11808 D47 -1.05554 0.00000 -0.00001 0.00003 0.00002 -1.05552 D48 -0.03568 0.00000 0.00000 0.00004 0.00004 -0.03564 D49 -3.14106 0.00000 0.00000 0.00004 0.00004 -3.14102 D50 2.03797 0.00000 0.00000 0.00003 0.00003 2.03800 D51 -1.06741 0.00000 0.00000 0.00003 0.00003 -1.06738 D52 -2.13562 0.00000 0.00000 0.00002 0.00002 -2.13560 D53 1.04219 0.00000 0.00000 0.00002 0.00002 1.04221 D54 1.00219 0.00000 0.00000 0.00006 0.00006 1.00226 D55 3.10025 0.00000 0.00000 0.00006 0.00006 3.10030 D56 -1.08982 0.00000 0.00000 0.00007 0.00007 -1.08975 D57 -1.13642 0.00000 0.00000 0.00006 0.00006 -1.13636 D58 0.96163 0.00000 0.00000 0.00005 0.00005 0.96169 D59 3.05475 0.00000 0.00000 0.00006 0.00006 3.05482 D60 3.07976 0.00000 0.00000 0.00007 0.00007 3.07983 D61 -1.10537 0.00000 0.00000 0.00006 0.00007 -1.10531 D62 0.98775 0.00000 0.00000 0.00008 0.00007 0.98782 D63 2.36329 0.00000 -0.00001 -0.00003 -0.00003 2.36326 D64 -0.79131 0.00000 0.00000 -0.00003 -0.00004 -0.79134 D65 -1.77246 0.00000 -0.00001 -0.00002 -0.00003 -1.77249 D66 1.35612 0.00000 0.00000 -0.00003 -0.00003 1.35609 D67 0.30343 0.00000 -0.00001 -0.00003 -0.00004 0.30339 D68 -2.85117 0.00000 0.00000 -0.00004 -0.00004 -2.85121 D69 -0.01439 0.00000 0.00000 -0.00001 -0.00001 -0.01440 D70 3.13977 0.00000 0.00000 0.00001 0.00001 3.13977 D71 3.10201 0.00000 0.00000 -0.00001 -0.00001 3.10200 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82942 0.00000 0.00000 -0.00004 -0.00005 2.82938 D74 -0.31146 0.00000 0.00000 -0.00004 -0.00004 -0.31150 D75 -0.32531 0.00000 0.00000 -0.00006 -0.00006 -0.32537 D76 2.81699 0.00000 0.00000 -0.00006 -0.00006 2.81693 D77 3.12944 0.00000 0.00000 0.00001 0.00001 3.12944 D78 -0.03279 0.00000 0.00000 -0.00001 -0.00001 -0.03279 D79 -0.01286 0.00000 0.00000 0.00001 0.00001 -0.01286 D80 3.10810 0.00000 0.00000 -0.00001 -0.00001 3.10809 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13302 D82 0.00338 0.00000 0.00000 -0.00001 -0.00001 0.00337 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00927 D84 -3.13751 0.00000 0.00000 -0.00001 -0.00001 -3.13752 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13869 0.00000 0.00000 -0.00002 -0.00002 3.13867 D87 -3.11393 0.00000 0.00000 0.00001 0.00001 -3.11392 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00202 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12943 D93 3.13954 0.00000 0.00000 0.00002 0.00002 3.13956 D94 0.00019 0.00000 0.00000 0.00002 0.00002 0.00021 D95 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D100 0.00281 0.00000 0.00000 0.00001 0.00001 0.00282 D101 -3.10662 0.00000 0.00000 0.00002 0.00002 -3.10660 D102 0.02493 0.00000 0.00000 0.00001 0.00001 0.02494 D103 0.00069 0.00000 0.00000 0.00003 0.00002 0.00072 D104 3.13225 0.00000 0.00000 0.00002 0.00002 3.13226 D105 -0.02620 0.00000 0.00000 -0.00001 -0.00001 -0.02621 D106 3.10458 0.00000 0.00000 -0.00003 -0.00003 3.10455 D107 -3.13262 0.00000 0.00000 -0.00002 -0.00001 -3.13263 D108 -0.00184 0.00000 0.00000 -0.00004 -0.00004 -0.00187 D109 3.14068 0.00000 0.00000 -0.00001 -0.00001 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D113 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 -0.00002 -0.00002 -0.00148 D116 3.13865 0.00000 0.00000 -0.00001 -0.00001 3.13864 D117 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00002 0.00002 0.00135 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13967 0.00000 0.00000 0.00002 0.00002 -3.13965 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-5.114979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988494 7.925201 6.666754 2 9 0 -2.032072 10.800152 2.837395 3 9 0 2.387630 9.510126 -0.021485 4 8 0 1.075966 8.398696 4.442612 5 7 0 1.120310 11.153844 5.092945 6 7 0 2.125810 10.890976 5.957462 7 7 0 2.739626 12.499828 4.489652 8 7 0 -0.505169 7.357759 6.483469 9 7 0 3.779287 4.284749 11.994622 10 6 0 3.068338 11.722659 5.555516 11 6 0 1.508120 12.107837 4.225969 12 6 0 -0.107247 10.392654 5.135212 13 6 0 -0.066027 9.167998 4.179966 14 6 0 -1.360464 8.308903 4.362920 15 6 0 -1.357625 7.090902 3.428104 16 6 0 -1.491106 7.853070 5.792517 17 6 0 -2.205362 7.240758 8.035388 18 6 0 -0.886396 7.012516 7.763419 19 6 0 2.992989 4.749980 11.280891 20 6 0 0.113057 6.438009 8.683210 21 6 0 -0.103997 6.415834 10.065704 22 6 0 0.834662 5.860940 10.920564 23 6 0 2.016586 5.324427 10.398232 24 6 0 2.249078 5.351091 9.019370 25 6 0 1.301556 5.904807 8.172548 26 6 0 0.048630 9.657458 2.738917 27 6 0 1.174554 9.344529 1.979845 28 6 0 1.292226 9.826364 0.686048 29 6 0 0.322393 10.622803 0.099429 30 6 0 -0.806450 10.941963 0.845724 31 6 0 -0.921968 10.458223 2.137368 32 1 0 4.026162 11.775332 6.052777 33 1 0 0.868524 12.478583 3.437791 34 1 0 0.945652 7.984804 5.312576 35 1 0 -2.220430 8.939469 4.125015 36 1 0 -2.753220 7.028005 8.941061 37 1 0 -1.004539 6.851951 10.484471 38 1 0 0.662360 5.849011 11.990697 39 1 0 3.167149 4.937395 8.617991 40 1 0 1.476030 5.923030 7.103248 41 1 0 1.956072 8.733207 2.410478 42 1 0 0.450926 10.983047 -0.913966 43 1 0 -1.596954 11.561163 0.438721 44 1 0 -0.943584 11.046035 4.882771 45 1 0 -0.223607 10.055622 6.165875 46 1 0 -0.469821 6.482098 3.610159 47 1 0 -2.246563 6.478254 3.596265 48 1 0 -1.351958 7.410948 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883040 0.000000 3 F 8.726238 5.419513 0.000000 4 O 4.657342 4.243066 4.783712 0.000000 5 N 5.457406 3.892315 5.519538 2.831208 0.000000 6 N 5.954412 5.199139 6.141913 3.099742 1.351858 7 N 7.647114 5.328035 5.423336 4.425976 2.190393 8 N 2.553916 5.241694 7.437432 2.783637 4.357293 9 N 9.351039 12.652161 13.176802 9.014731 10.093947 10 C 7.234691 5.852639 6.038345 4.031977 2.081426 11 C 6.608435 4.021335 5.055938 3.740510 1.346160 12 C 4.090909 3.025057 5.796101 2.419826 1.445023 13 C 4.033543 2.886478 4.877466 1.401769 2.486868 14 C 2.846991 2.997433 5.891872 2.439386 3.844590 15 C 3.720839 3.816064 5.637308 2.943113 5.041761 16 C 1.735415 4.208406 7.182830 2.951238 4.266615 17 C 1.718988 6.302258 9.547712 5.001597 5.918641 18 C 2.540568 6.318581 8.806930 4.098794 5.320610 19 C 8.194537 11.538997 12.278809 7.984370 9.099839 20 C 3.987161 7.602856 9.507013 4.770132 6.011960 21 C 4.706525 8.671111 10.841320 6.078093 6.976818 22 C 6.080510 9.897050 11.638587 6.961487 7.877662 23 C 6.763045 10.175532 11.235134 6.767962 7.932936 24 C 6.292297 9.286405 9.952579 5.622349 7.096680 25 C 4.975333 7.971282 9.017764 4.492527 6.088448 26 C 5.258587 2.375872 3.621112 2.354246 2.988163 27 C 6.427486 3.624456 2.346123 2.639989 3.601105 28 C 7.596567 4.077685 1.341834 4.024522 4.605704 29 C 7.833823 3.615441 2.349017 4.937385 5.084671 30 C 6.909889 2.342864 3.606156 4.790543 4.668639 31 C 5.585881 1.356201 4.063616 3.680699 3.659266 32 H 8.025328 6.927615 6.686748 4.764238 3.122739 33 H 6.784989 3.404565 4.804791 4.206920 2.134916 34 H 4.161112 4.787436 5.732200 0.972176 3.181440 35 H 2.842376 2.270591 6.225217 3.355522 4.123214 36 H 2.456174 7.211372 10.626217 6.064446 6.843594 37 H 4.434288 8.667288 11.355519 6.574571 7.217327 38 H 6.781126 10.749730 12.675679 7.977816 8.713780 39 H 7.115213 9.737510 9.806021 5.812697 7.433689 40 H 4.912351 7.368215 8.028704 3.656222 5.615093 41 H 6.574001 4.512185 2.589264 2.239655 3.708586 42 H 8.868334 4.502381 2.591687 5.980173 6.046506 43 H 7.344726 2.553840 4.505048 5.759934 5.404742 44 H 4.135682 2.329984 6.124355 3.358679 2.077367 45 H 3.526213 3.860524 6.737918 2.721016 2.040437 46 H 4.215333 4.656542 5.524746 2.599189 5.152901 47 H 3.474481 4.393255 6.614840 3.929834 5.952900 48 H 4.613773 3.486411 4.916928 3.333077 5.240340 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436481 6.398819 0.000000 9 N 9.100743 11.175553 7.627107 0.000000 10 C 1.319703 1.359452 5.716941 9.863571 0.000000 11 C 2.204622 1.319012 5.631419 11.256592 2.085746 12 C 2.431247 3.600224 3.344657 9.973122 3.468415 13 C 3.306402 4.366771 2.962421 9.985059 4.271145 14 C 4.622096 5.864355 2.476476 10.042596 5.717544 15 C 5.742171 6.868102 3.183261 10.375336 6.750423 16 C 4.726326 6.417859 1.301853 8.886848 5.984849 17 C 6.033318 8.042573 2.304950 7.760770 7.351811 18 C 5.232333 7.346848 1.379419 6.863847 6.534539 19 C 8.173293 10.307534 6.484819 1.159361 9.022408 20 C 5.595515 7.824988 2.463128 5.389177 6.814960 21 C 6.471212 8.728890 3.725663 4.831371 7.652966 22 C 7.183363 9.437179 4.870670 3.508390 8.254259 23 C 7.121716 9.323115 5.081245 2.595478 8.092926 24 C 6.330940 8.477230 4.247751 3.511517 7.298380 25 C 5.517960 7.689348 2.868504 4.834458 6.619500 26 C 4.024335 4.287844 4.429106 11.333661 4.617026 27 C 4.372393 4.324869 5.201093 11.518758 4.693330 28 C 5.442065 4.869269 6.552461 12.836621 5.519260 29 C 6.135209 5.351663 7.218127 13.914621 6.206351 30 C 5.893269 5.317877 6.687411 13.771181 6.148627 31 C 4.906052 4.807147 5.354923 12.545081 5.404172 32 H 2.098216 2.150216 6.342982 9.564273 1.080495 33 H 3.232647 2.146599 6.114412 12.199624 3.145689 34 H 3.202263 4.927575 1.966992 8.146756 4.305390 35 H 5.104512 6.116476 3.317565 10.935893 6.145205 36 H 6.901401 8.940204 3.346973 7.715137 8.209277 37 H 6.826904 9.047383 4.063647 5.635253 8.037830 38 H 7.997689 10.237875 5.828293 3.487430 9.038807 39 H 6.603630 8.626491 4.888790 3.493179 7.445020 40 H 5.139604 7.189008 2.523435 5.649292 6.210203 41 H 4.155223 4.373140 4.953668 10.722347 4.479423 42 H 7.073206 6.061177 8.293303 14.919009 7.017982 43 H 6.690637 6.008083 7.443090 14.676138 6.926227 44 H 3.255792 3.979207 4.044482 10.890314 4.123824 45 H 2.502201 4.191016 2.731046 9.126907 3.740114 46 H 5.628973 6.876564 3.003988 9.653108 6.615623 47 H 6.645676 7.868899 3.484527 10.566680 7.719496 48 H 6.080867 6.860949 4.186603 11.334541 6.941904 11 12 13 14 15 11 C 0.000000 12 C 2.525467 0.000000 13 C 3.335073 1.553698 0.000000 14 C 4.762293 2.551276 1.564316 0.000000 15 C 5.832556 3.921637 2.558876 1.535387 0.000000 16 C 5.436218 2.965907 2.521944 1.506186 2.487803 17 C 7.210415 4.769440 4.811994 3.916862 4.687023 18 C 6.649026 4.351997 4.261483 3.669980 4.361555 19 C 10.301204 8.900596 8.905032 8.914977 9.277609 20 C 7.345757 5.317522 5.269166 4.933195 5.495936 21 C 8.312660 6.334418 6.497519 6.138743 6.788596 22 C 9.181223 7.409043 7.561979 7.335789 7.902904 23 C 9.185315 7.609006 7.601128 7.532367 7.942822 24 C 8.317411 6.786480 6.583944 6.592418 6.877318 25 C 7.354981 5.599188 5.334736 5.232523 5.566670 26 C 3.216488 2.511383 1.526217 2.538017 3.006616 27 C 3.576620 3.563415 2.531944 3.630136 3.686220 28 C 4.216963 4.698327 3.806017 4.781093 4.692902 29 C 4.543084 5.059316 4.349496 5.134540 5.135841 30 C 4.259408 4.380678 3.848682 4.428387 4.669385 31 C 3.603999 3.107272 2.563108 3.124890 3.632444 32 H 3.128629 4.454076 5.201118 6.624764 7.603812 33 H 1.080630 2.860850 3.519117 4.817726 5.829489 34 H 4.300754 2.633970 1.925162 2.514967 3.107311 35 H 4.893959 2.756409 2.167186 1.092591 2.155764 36 H 8.136080 5.727698 5.870997 4.953771 5.687209 37 H 8.550241 6.477367 6.781715 6.302601 7.069235 38 H 10.008957 8.260428 8.517848 8.265946 8.884855 39 H 8.570733 7.253363 6.931630 7.069086 7.214299 40 H 6.821407 5.133953 4.631774 4.609500 4.785417 41 H 3.858082 3.799372 2.721951 3.871883 3.835794 42 H 5.366726 6.103497 5.432291 6.186898 6.105179 43 H 4.927838 5.063760 4.697647 5.102202 5.383021 44 H 2.751302 1.090914 2.188850 2.817078 4.234450 45 H 3.312657 1.090594 2.180950 2.755743 4.191772 46 H 5.995032 4.213040 2.775210 2.167282 1.091780 47 H 6.796055 4.718852 3.511433 2.173523 1.092624 48 H 5.799536 4.243875 2.822634 2.173371 1.092316 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.226356 1.365918 0.000000 19 C 7.736829 6.615143 5.704499 0.000000 20 C 3.596087 2.537547 1.474781 4.229822 0.000000 21 C 4.716974 3.036184 2.503736 3.720628 1.399604 22 C 5.972826 4.412469 3.775677 2.454067 2.420636 23 C 6.317480 5.203864 4.268394 1.436119 2.793705 24 C 5.537279 4.937722 3.764166 2.455446 2.420120 25 C 4.154424 3.755270 2.486270 3.722414 1.399146 26 C 3.866661 6.242878 5.754616 10.281921 6.760445 27 C 4.885352 7.247020 6.567764 10.532144 7.383071 28 C 6.141405 8.539982 7.921699 11.870677 8.765044 29 C 6.585700 8.989284 8.557575 12.909192 9.551839 30 C 5.872034 8.206531 7.956221 12.714917 9.086104 31 C 4.524473 6.840016 6.597470 11.467996 7.751222 32 H 6.774373 7.957701 7.052938 8.817948 7.121698 33 H 5.701575 7.617184 7.188093 11.214226 8.035775 34 H 2.487064 4.230390 3.210665 7.090589 3.800916 35 H 2.119608 4.263434 4.327907 9.794801 5.699088 36 H 3.490988 1.079655 2.207286 6.609321 2.937707 37 H 4.822180 2.755205 2.728344 4.586153 2.159840 38 H 6.860839 5.079888 4.649975 2.672737 3.404133 39 H 6.179305 5.874418 4.633320 2.675162 3.403466 40 H 3.774516 4.019694 2.684001 4.596728 2.149228 41 H 4.908754 7.154338 6.300348 9.778830 6.929055 42 H 7.651480 10.057412 9.635899 13.929384 10.624373 43 H 6.513393 8.760446 8.651374 13.601928 9.856087 44 H 3.364885 5.100120 4.956882 9.801677 6.065784 45 H 2.568499 3.917384 3.500276 8.041127 4.420118 46 H 2.772232 4.813556 4.207665 8.592521 5.106617 47 H 2.698954 4.504323 4.415955 9.460090 5.607712 48 H 3.440142 5.718249 5.414464 10.252735 6.540350 21 22 23 24 25 21 C 0.000000 22 C 1.385559 0.000000 23 C 2.408032 1.399151 0.000000 24 C 2.786656 2.423852 1.398579 0.000000 25 C 2.412626 2.787742 2.408688 1.386184 0.000000 26 C 8.013315 9.053769 9.017378 7.926592 6.721351 27 C 8.694427 9.601426 9.366936 8.164378 7.085012 28 C 10.077653 10.985412 10.729336 9.507255 8.451414 29 C 10.826220 11.833627 11.705060 10.538901 9.401783 30 C 10.295014 11.402301 11.435762 10.363523 9.137779 31 C 8.936917 10.068033 10.160356 9.137849 7.880423 32 H 7.866767 8.298256 8.033402 7.295861 6.810285 33 H 9.035040 9.989306 10.047275 9.157570 8.112951 34 H 5.114259 5.997720 5.838527 4.730294 3.554222 35 H 6.792629 8.061664 8.388927 7.537087 6.164097 36 H 2.942441 4.260677 5.270349 5.276472 4.277078 37 H 1.084684 2.134230 3.386438 3.871063 3.400021 38 H 2.148067 1.083981 2.155241 3.405053 3.871685 39 H 3.870666 3.405184 2.154727 1.084023 2.148196 40 H 3.393447 3.871319 3.392262 2.143884 1.083594 41 H 8.259333 9.051467 8.684910 7.429806 6.452108 42 H 11.904643 12.901137 12.745081 11.559561 10.443986 43 H 11.017356 12.176795 12.294161 11.268740 10.010385 44 H 7.000462 8.154896 8.480550 7.728968 6.503501 45 H 5.335825 6.428247 6.731681 6.032348 4.856144 46 H 6.466241 7.451815 7.321227 6.158827 4.928127 47 H 6.815286 7.969967 8.110025 7.133817 5.818965 48 H 7.846031 8.947691 8.940510 7.825729 6.543690 26 27 28 29 30 26 C 0.000000 27 C 1.393492 0.000000 28 C 2.406104 1.385612 0.000000 29 C 2.823781 2.428194 1.385285 0.000000 30 C 2.442396 2.786109 2.382121 1.390361 0.000000 31 C 1.394686 2.379188 2.721807 2.393474 1.384086 32 H 5.593552 5.534370 6.330455 7.105532 7.152765 33 H 3.019834 3.470094 3.845242 3.858347 3.447543 34 H 3.197834 3.606709 4.991615 5.875747 5.636260 35 H 2.754162 4.036304 4.995181 5.050238 4.094273 36 H 7.295956 8.321793 9.609459 10.027783 9.200189 37 H 8.305037 9.126339 10.494349 11.127856 10.472482 38 H 10.023790 10.615939 12.000465 12.818227 12.341232 39 H 8.158901 8.213297 9.504371 10.629319 10.594927 40 H 5.918683 6.168210 7.513339 8.513063 8.340025 41 H 2.144865 1.081633 2.146938 3.403003 3.867633 42 H 3.906736 3.403310 2.146100 1.083174 2.163143 43 H 3.409244 3.869081 3.379063 2.163222 1.083493 44 H 2.740209 3.976004 4.909066 4.966103 4.040716 45 H 3.460735 4.470275 5.690239 6.117318 5.424879 46 H 3.333281 3.681767 4.779053 5.486189 5.257929 47 H 4.013763 4.746829 5.674701 6.000390 5.437288 48 H 2.671068 3.207044 3.963346 4.282237 3.889878 31 32 33 34 35 31 C 0.000000 32 H 6.445867 0.000000 33 H 2.996467 4.159734 0.000000 34 H 4.437089 4.940197 4.869786 0.000000 35 H 2.818396 7.125889 4.747551 3.513654 0.000000 36 H 7.836461 8.765804 8.550544 5.269063 5.208826 37 H 9.093192 8.317905 9.209942 5.642260 6.802853 38 H 10.992863 9.038548 10.823397 7.017062 8.929187 39 H 9.444517 7.353612 9.433327 5.014730 8.076475 40 H 7.139912 6.469629 7.535245 2.781855 5.624286 41 H 3.366510 5.177465 4.033110 3.162789 4.519441 42 H 3.386874 7.870549 4.620477 6.928495 6.058356 43 H 2.134826 7.948769 3.989318 6.558175 4.566263 44 H 2.807708 5.157438 2.724682 3.622856 2.577237 45 H 4.108365 4.585928 3.808665 2.526574 3.065650 46 H 4.264168 7.361968 6.146439 2.675802 3.060781 47 H 4.441068 8.569747 6.762605 3.925003 2.517506 48 H 3.087310 7.837975 5.632272 3.766483 2.474400 36 37 38 39 40 36 H 0.000000 37 H 2.339015 0.000000 38 H 4.728265 2.460317 0.000000 39 H 6.286955 4.955023 4.298856 0.000000 40 H 4.741844 4.295205 4.955270 2.475037 0.000000 41 H 8.230047 8.803051 10.088255 7.376186 5.490868 42 H 11.091910 12.211007 13.890045 11.609736 9.535740 43 H 9.704445 11.110568 13.083628 11.552984 9.254604 44 H 5.990749 6.998079 8.950460 8.256239 6.085248 45 H 4.823595 5.433566 7.239411 6.611078 4.565715 46 H 5.824985 6.904990 8.480334 6.379032 4.037396 47 H 5.396830 7.009255 8.906417 7.543226 5.144405 48 H 6.716295 8.127422 9.939352 8.087438 5.699575 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521467 0.000000 44 H 4.457512 5.962447 4.521263 0.000000 45 H 4.539030 7.172117 6.078900 1.773596 0.000000 46 H 3.520183 6.447792 6.093058 4.761672 4.400271 47 H 4.914575 6.921834 6.018973 4.921126 4.846938 48 H 3.562604 5.185090 4.589926 4.430099 4.751001 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773422 1.772131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729427 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5954366910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5529868406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000027 0.000011 -0.000015 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1619 1402. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3586 3391. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000803 0.000001901 -0.000001270 2 9 -0.000000009 0.000000967 0.000000396 3 9 -0.000001141 0.000001143 0.000000556 4 8 -0.000005010 -0.000001455 0.000000830 5 7 -0.000003676 -0.000003619 -0.000002857 6 7 0.000000532 0.000000570 0.000001212 7 7 -0.000000086 -0.000004034 -0.000001073 8 7 0.000003373 0.000003401 -0.000002635 9 7 0.000000346 -0.000001637 -0.000000890 10 6 0.000001018 0.000000151 0.000001766 11 6 0.000002267 0.000006161 0.000002026 12 6 -0.000000039 -0.000000791 0.000002927 13 6 0.000001005 0.000002877 -0.000001935 14 6 -0.000002095 -0.000001279 0.000002338 15 6 0.000001416 0.000000513 -0.000000563 16 6 -0.000000885 -0.000002273 0.000001231 17 6 -0.000000992 0.000000407 -0.000001027 18 6 0.000000400 -0.000002505 -0.000000828 19 6 0.000001289 -0.000004004 0.000000622 20 6 0.000001550 -0.000001347 -0.000002369 21 6 -0.000001630 0.000001105 -0.000001036 22 6 0.000002214 -0.000002429 0.000000630 23 6 0.000000191 -0.000000147 -0.000000768 24 6 0.000000014 -0.000000775 0.000000802 25 6 -0.000002753 -0.000001096 -0.000002481 26 6 0.000001308 -0.000000071 -0.000000450 27 6 -0.000002289 0.000002004 0.000001771 28 6 0.000003496 -0.000000030 -0.000000959 29 6 -0.000001079 0.000000469 0.000000407 30 6 -0.000001598 0.000000798 0.000002228 31 6 0.000001726 0.000002024 0.000001446 32 1 -0.000000466 -0.000000415 0.000000250 33 1 -0.000000150 0.000000144 0.000000131 34 1 -0.000000198 0.000000994 -0.000001867 35 1 0.000002111 0.000000687 0.000000047 36 1 -0.000000339 -0.000001014 0.000002269 37 1 -0.000001743 -0.000000364 -0.000001775 38 1 0.000000354 -0.000002082 -0.000000764 39 1 -0.000000796 -0.000000719 -0.000000396 40 1 -0.000001441 0.000000691 -0.000000077 41 1 0.000000608 0.000000350 0.000000134 42 1 0.000000320 0.000001542 -0.000000173 43 1 0.000000159 0.000001204 0.000000693 44 1 0.000003375 0.000001410 -0.000000250 45 1 -0.000000019 -0.000001227 0.000001843 46 1 -0.000000724 0.000000004 -0.000001419 47 1 -0.000000165 0.000000974 -0.000000044 48 1 -0.000000556 0.000000818 0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006161 RMS 0.000001663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004491 RMS 0.000001068 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 DE= 9.83D-10 DEPred=-5.11D-11 R=-1.92D+01 Trust test=-1.92D+01 RLast= 3.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00175 0.00303 0.00367 0.00500 Eigenvalues --- 0.00671 0.00837 0.00883 0.01132 0.01411 Eigenvalues --- 0.01571 0.01592 0.01713 0.01909 0.01945 Eigenvalues --- 0.02018 0.02087 0.02120 0.02152 0.02161 Eigenvalues --- 0.02184 0.02195 0.02215 0.02226 0.02244 Eigenvalues --- 0.02273 0.02282 0.02358 0.02458 0.02475 Eigenvalues --- 0.02582 0.03044 0.03342 0.04475 0.04752 Eigenvalues --- 0.04817 0.04954 0.05141 0.05438 0.05488 Eigenvalues --- 0.05613 0.05963 0.06111 0.06305 0.07065 Eigenvalues --- 0.07756 0.07885 0.08722 0.09070 0.11226 Eigenvalues --- 0.12737 0.13459 0.13736 0.13807 0.14985 Eigenvalues --- 0.15265 0.15471 0.15697 0.15833 0.15959 Eigenvalues --- 0.15969 0.16031 0.16099 0.16574 0.16816 Eigenvalues --- 0.17412 0.18021 0.18452 0.18890 0.19745 Eigenvalues --- 0.21324 0.21444 0.21894 0.22307 0.22686 Eigenvalues --- 0.23073 0.23432 0.23952 0.24409 0.24690 Eigenvalues --- 0.24832 0.24951 0.25070 0.25681 0.27807 Eigenvalues --- 0.28035 0.28347 0.29468 0.29773 0.31168 Eigenvalues --- 0.32152 0.32596 0.33191 0.33947 0.34074 Eigenvalues --- 0.34374 0.34598 0.34713 0.34956 0.35141 Eigenvalues --- 0.35412 0.35445 0.35517 0.35590 0.35600 Eigenvalues --- 0.35655 0.35820 0.36073 0.36567 0.36774 Eigenvalues --- 0.37106 0.38262 0.40368 0.40807 0.41690 Eigenvalues --- 0.42343 0.42804 0.43189 0.43627 0.44763 Eigenvalues --- 0.45282 0.45909 0.46398 0.47255 0.47565 Eigenvalues --- 0.48143 0.48544 0.48949 0.49875 0.50967 Eigenvalues --- 0.51219 0.52710 0.53365 0.55137 0.60060 Eigenvalues --- 0.62675 0.66667 1.26793 Eigenvalue 1 is 1.09D-06 Eigenvector: D76 D75 D74 D73 D63 1 -0.29895 -0.29369 -0.26079 -0.25553 0.24625 D67 D18 D19 D65 D64 1 0.23018 0.22811 0.22726 0.22623 0.21658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-5.88101774D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02171 0.30693 0.47297 0.18254 0.01585 Iteration 1 RMS(Cart)= 0.00007508 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54387 0.00000 0.00001 0.00000 0.00001 2.54388 R9 2.73070 0.00000 0.00000 0.00000 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06092 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64400 R35 2.61833 0.00000 0.00001 0.00000 0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10681 A5 2.26124 0.00000 0.00001 0.00000 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14405 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20987 0.00000 0.00000 0.00000 0.00001 2.20988 A15 1.95486 0.00000 -0.00001 0.00000 -0.00001 1.95484 A16 1.90604 0.00000 -0.00002 0.00000 -0.00002 1.90602 A17 1.85571 0.00000 0.00001 0.00000 0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00001 0.00000 0.00001 1.91802 A20 1.89862 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91665 0.00000 0.00001 0.00000 0.00001 1.91665 A22 1.92924 0.00000 -0.00002 0.00000 -0.00002 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92700 0.00000 0.00001 0.00000 0.00001 1.92701 A27 1.94220 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 -0.00001 0.00000 -0.00001 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00001 0.00000 0.00001 1.88922 A33 1.92020 0.00000 0.00001 0.00000 0.00001 1.92021 A34 1.92794 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 -0.00001 0.00000 -0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98439 0.00000 0.00001 0.00000 0.00001 1.98440 A40 2.14172 0.00000 -0.00001 0.00000 -0.00001 2.14171 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11200 0.00000 0.00001 0.00000 0.00001 2.11201 A44 2.24477 0.00000 -0.00001 0.00000 -0.00001 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 -0.00001 2.20844 A48 2.11429 0.00000 -0.00001 0.00000 -0.00001 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09872 0.00000 -0.00001 0.00000 -0.00001 2.09870 A53 2.07747 0.00000 0.00001 0.00000 0.00001 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09279 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09239 0.00000 0.00001 0.00000 0.00001 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00001 0.00000 0.00001 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 -0.00001 0.00000 -0.00001 2.08349 A65 2.09382 0.00000 0.00001 0.00000 0.00001 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07113 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 -0.00001 0.00000 -0.00001 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 A85 3.14383 0.00000 -0.00001 0.00000 -0.00001 3.14382 D1 -0.00062 0.00000 -0.00002 0.00000 -0.00002 -0.00064 D2 3.12914 0.00000 -0.00001 0.00000 -0.00001 3.12913 D3 0.00839 0.00000 0.00001 0.00000 0.00001 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21053 0.00000 -0.00001 -0.00001 -0.00002 1.21051 D6 -0.90689 0.00000 -0.00001 0.00000 -0.00001 -0.90691 D7 -3.00542 0.00000 -0.00001 -0.00001 -0.00002 -3.00543 D8 0.00668 0.00000 -0.00001 0.00000 -0.00001 0.00667 D9 3.08191 0.00000 -0.00001 0.00000 -0.00001 3.08190 D10 -0.00847 0.00000 0.00003 0.00000 0.00003 -0.00845 D11 3.13699 0.00000 -0.00001 0.00000 -0.00001 3.13698 D12 -3.07604 0.00000 0.00002 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D86 3.13867 0.00000 0.00002 0.00000 0.00002 3.13869 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00001 0.00000 0.00001 3.14011 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12943 0.00000 -0.00001 0.00000 -0.00001 -3.12944 D93 3.13956 0.00000 -0.00002 0.00000 -0.00002 3.13954 D94 0.00021 0.00000 -0.00002 0.00000 -0.00002 0.00019 D95 -0.00555 0.00000 -0.00001 0.00000 -0.00001 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D100 0.00282 0.00000 -0.00001 0.00000 -0.00001 0.00281 D101 -3.10660 0.00000 -0.00002 0.00000 -0.00002 -3.10663 D102 0.02494 0.00000 -0.00001 0.00000 -0.00002 0.02493 D103 0.00072 0.00000 -0.00002 0.00000 -0.00003 0.00069 D104 3.13226 0.00000 -0.00002 0.00000 -0.00002 3.13225 D105 -0.02621 0.00000 0.00001 0.00000 0.00001 -0.02620 D106 3.10455 0.00000 0.00003 0.00000 0.00004 3.10459 D107 -3.13263 0.00000 0.00001 0.00000 0.00001 -3.13262 D108 -0.00187 0.00000 0.00004 0.00000 0.00004 -0.00183 D109 3.14067 0.00000 0.00000 0.00000 0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13052 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00148 0.00000 0.00002 0.00000 0.00002 -0.00146 D116 3.13864 0.00000 0.00001 0.00000 0.00001 3.13865 D117 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00135 0.00000 -0.00002 0.00000 -0.00002 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13965 0.00000 -0.00002 0.00000 -0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-9.786137D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988492 7.925197 6.666763 2 9 0 -2.032097 10.800149 2.837367 3 9 0 2.387642 9.510130 -0.021463 4 8 0 1.075920 8.398706 4.442615 5 7 0 1.120317 11.153831 5.092950 6 7 0 2.125766 10.890962 5.957527 7 7 0 2.739726 12.499702 4.489658 8 7 0 -0.505155 7.357802 6.483471 9 7 0 3.779304 4.284739 11.994618 10 6 0 3.068351 11.722578 5.555581 11 6 0 1.508208 12.107773 4.225949 12 6 0 -0.107266 10.392688 5.135204 13 6 0 -0.066056 9.168025 4.179964 14 6 0 -1.360491 8.308930 4.362932 15 6 0 -1.357665 7.090939 3.428102 16 6 0 -1.491108 7.853090 5.792525 17 6 0 -2.205352 7.240743 8.035388 18 6 0 -0.886381 7.012524 7.763414 19 6 0 2.993006 4.749978 11.280892 20 6 0 0.113076 6.438023 8.683204 21 6 0 -0.104025 6.415762 10.065690 22 6 0 0.834633 5.860865 10.920555 23 6 0 2.016607 5.324446 10.398235 24 6 0 2.249144 5.351206 9.019383 25 6 0 1.301619 5.904913 8.172554 26 6 0 0.048616 9.657475 2.738916 27 6 0 1.174556 9.344559 1.979864 28 6 0 1.292228 9.826361 0.686054 29 6 0 0.322372 10.622755 0.099407 30 6 0 -0.806478 10.941919 0.845691 31 6 0 -0.921986 10.458221 2.137351 32 1 0 4.026153 11.775235 6.052883 33 1 0 0.868664 12.478503 3.437719 34 1 0 0.945605 7.984831 5.312585 35 1 0 -2.220453 8.939503 4.125041 36 1 0 -2.753201 7.027970 8.941065 37 1 0 -1.004616 6.851803 10.484436 38 1 0 0.662289 5.848850 11.990680 39 1 0 3.167253 4.937586 8.618014 40 1 0 1.476125 5.923217 7.103262 41 1 0 1.956085 8.733265 2.410518 42 1 0 0.450899 10.982966 -0.914001 43 1 0 -1.596994 11.561088 0.438666 44 1 0 -0.943558 11.046107 4.882718 45 1 0 -0.223670 10.055672 6.165869 46 1 0 -0.469827 6.482162 3.610081 47 1 0 -2.246569 6.478258 3.596316 48 1 0 -1.352085 7.411002 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883064 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657305 4.243055 4.783708 0.000000 5 N 5.457405 3.892359 5.519518 2.831187 0.000000 6 N 5.954361 5.199179 6.141954 3.099755 1.351858 7 N 7.647115 5.328117 5.423256 4.425905 2.190392 8 N 2.553918 5.241696 7.437402 2.783590 4.357240 9 N 9.351045 12.652201 13.176784 9.014752 10.093941 10 C 7.234652 5.852703 6.038353 4.031949 2.081428 11 C 6.608466 4.021417 5.055854 3.740454 1.346164 12 C 4.090922 3.025070 5.796092 2.419829 1.445020 13 C 4.033538 2.886471 4.877464 1.401765 2.486855 14 C 2.846977 2.997427 5.891884 2.439366 3.844579 15 C 3.720821 3.816027 5.637314 2.943097 5.041745 16 C 1.735411 4.208418 7.182823 2.951201 4.266595 17 C 1.718988 6.302286 9.547699 5.001564 5.918637 18 C 2.540568 6.318600 8.806904 4.098760 5.320586 19 C 8.194542 11.539035 12.278793 7.984389 9.099831 20 C 3.987160 7.602875 9.506982 4.770109 6.011929 21 C 4.706511 8.671157 10.841318 6.078101 6.976851 22 C 6.080501 9.897100 11.638588 6.961506 7.877695 23 C 6.763047 10.175561 11.235111 6.767967 7.932913 24 C 6.292303 9.286404 9.952523 5.622323 7.096589 25 C 4.975340 7.971274 9.017702 4.492482 6.088347 26 C 5.258592 2.375871 3.621111 2.354239 2.988160 27 C 6.427486 3.624454 2.346125 2.639983 3.601070 28 C 7.596570 4.077689 1.341832 4.024517 4.605699 29 C 7.833824 3.615441 2.349018 4.937376 5.084706 30 C 6.909897 2.342864 3.606159 4.790534 4.668689 31 C 5.585896 1.356201 4.063618 3.680689 3.659295 32 H 8.025266 6.927679 6.686785 4.764220 3.122740 33 H 6.785055 3.404660 4.804630 4.206842 2.134918 34 H 4.161067 4.787424 5.732197 0.972175 3.181403 35 H 2.842367 2.270591 6.225243 3.355501 4.123207 36 H 2.456182 7.211411 10.626208 6.064416 6.843599 37 H 4.434250 8.667342 11.355529 6.574584 7.217403 38 H 6.781114 10.749800 12.675700 7.977853 8.713856 39 H 7.115223 9.737492 9.805943 5.812657 7.433554 40 H 4.912358 7.368170 8.028606 3.656125 5.614915 41 H 6.573997 4.512183 2.589265 2.239651 3.708516 42 H 8.868334 4.502383 2.591687 5.980166 6.046551 43 H 7.344737 2.553842 4.505050 5.759925 5.404813 44 H 4.135776 2.329994 6.124305 3.358678 2.077350 45 H 3.526196 3.860515 6.737925 2.721044 2.040443 46 H 4.215368 4.656478 5.524657 2.599151 5.152858 47 H 3.474440 4.393261 6.614869 3.929793 5.952883 48 H 4.613724 3.486331 4.917005 3.333122 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436393 6.398725 0.000000 9 N 9.100706 11.175454 7.627126 0.000000 10 C 1.319702 1.359452 5.716835 9.863473 0.000000 11 C 2.204624 1.319010 5.631364 11.256551 2.085748 12 C 2.431239 3.600223 3.344649 9.973166 3.468411 13 C 3.306407 4.366737 2.962408 9.985093 4.271133 14 C 4.622078 5.864333 2.476476 10.042621 5.717521 15 C 5.742164 6.868058 3.183279 10.375375 6.750397 16 C 4.726275 6.417821 1.301853 8.886863 5.984794 17 C 6.033257 8.042552 2.304955 7.760771 7.351751 18 C 5.232259 7.346785 1.379421 6.863856 6.534451 19 C 8.173250 10.307436 6.484838 1.159361 9.022307 20 C 5.595436 7.824901 2.463134 5.389186 6.814852 21 C 6.471197 8.728882 3.725673 4.831384 7.652932 22 C 7.183353 9.437160 4.870684 3.508400 8.254219 23 C 7.121651 9.323009 5.081259 2.595483 8.092809 24 C 6.330804 8.477032 4.247756 3.511520 7.298179 25 C 5.517812 7.689156 2.868505 4.834466 6.619300 26 C 4.024363 4.287823 4.429091 11.333681 4.617039 27 C 4.372409 4.324783 5.201068 11.518758 4.693313 28 C 5.442112 4.869230 6.552436 12.836617 5.519288 29 C 6.135286 5.351713 7.218102 13.914628 6.206436 30 C 5.893345 5.317964 6.687395 13.771202 6.148723 31 C 4.906098 4.807195 5.354914 12.545107 5.404229 32 H 2.098215 2.150215 6.342860 9.564135 1.080494 33 H 3.232649 2.146601 6.114374 12.199594 3.145693 34 H 3.202238 4.927488 1.966937 8.146784 4.305329 35 H 5.104490 6.116481 3.317562 10.935911 6.145194 36 H 6.901342 8.940197 3.346979 7.715123 8.209222 37 H 6.826933 9.047444 4.063646 5.635277 8.037856 38 H 7.997724 10.237915 5.828311 3.487440 9.038823 39 H 6.603452 8.626222 4.888793 3.493175 7.444757 40 H 5.139381 7.188725 2.523419 5.649302 6.209919 41 H 4.155204 4.372981 4.953639 10.722335 4.479347 42 H 7.073298 6.061249 8.293277 14.919014 7.018089 43 H 6.690728 6.008217 7.443077 14.676167 6.926352 44 H 3.255769 3.979198 4.044527 10.890392 4.123806 45 H 2.502192 4.191024 2.731046 9.126982 3.740112 46 H 5.628955 6.876459 3.004058 9.653199 6.615561 47 H 6.645645 7.868862 3.484506 10.566653 7.719456 48 H 6.080911 6.860951 4.186628 11.334616 6.941937 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335047 1.553699 0.000000 14 C 4.762289 2.551278 1.564315 0.000000 15 C 5.832529 3.921637 2.558873 1.535388 0.000000 16 C 5.436210 2.965914 2.521940 1.506184 2.487805 17 C 7.210432 4.769464 4.811995 3.916855 4.687014 18 C 6.649005 4.352013 4.261482 3.669976 4.361557 19 C 10.301165 8.900638 8.905064 8.915002 9.277648 20 C 7.345718 5.317540 5.269171 4.933198 5.495950 21 C 8.312693 6.334481 6.497550 6.138749 6.788597 22 C 9.181248 7.409108 7.562017 7.335803 7.902917 23 C 9.185266 7.609035 7.601149 7.532385 7.942856 24 C 8.317282 6.786461 6.583937 6.592430 6.877365 25 C 7.354851 5.599159 5.334717 5.232528 5.566711 26 C 3.216463 2.511380 1.526214 2.538027 3.006611 27 C 3.576530 3.563398 2.531940 3.630151 3.686236 28 C 4.216911 4.698323 3.806015 4.781103 4.692898 29 C 4.543109 5.059325 4.349490 5.134535 5.135801 30 C 4.259475 4.380693 3.848675 4.428379 4.669336 31 C 3.604040 3.107279 2.563102 3.124891 3.632415 32 H 3.128629 4.454069 5.201110 6.624737 7.603788 33 H 1.080631 2.860860 3.519076 4.817726 5.829449 34 H 4.300692 2.633966 1.925159 2.514948 3.107309 35 H 4.893979 2.756399 2.167180 1.092588 2.155763 36 H 8.136112 5.727729 5.871002 4.953767 5.687200 37 H 8.550332 6.477453 6.781751 6.302594 7.069207 38 H 10.009033 8.260522 8.517904 8.265965 8.884860 39 H 8.570545 7.253315 6.931608 7.069098 7.214360 40 H 6.821194 5.133863 4.631713 4.609493 4.785471 41 H 3.857938 3.799344 2.721949 3.871906 3.835837 42 H 5.366766 6.103512 5.432287 6.186891 6.105132 43 H 4.927947 5.063785 4.697642 5.102189 5.382958 44 H 2.751297 1.090912 2.188850 2.817116 4.234470 45 H 3.312674 1.090596 2.180958 2.755730 4.191771 46 H 5.994949 4.213035 2.775186 2.167291 1.091779 47 H 6.796045 4.718851 3.511429 2.173522 1.092623 48 H 5.799538 4.243883 2.822658 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736844 6.615144 5.704508 0.000000 20 C 3.596087 2.537545 1.474781 4.229831 0.000000 21 C 4.716974 3.036164 2.503734 3.720639 1.399606 22 C 5.972832 4.412454 3.775678 2.454075 2.420639 23 C 6.317489 5.203861 4.268399 1.436124 2.793710 24 C 5.537284 4.937724 3.764166 2.455449 2.420118 25 C 4.154426 3.755276 2.486270 3.722423 1.399143 26 C 3.866663 6.242882 5.754612 10.281941 6.760442 27 C 4.885348 7.247012 6.567746 10.532144 7.383052 28 C 6.141401 8.539977 7.921682 11.870674 8.765024 29 C 6.585693 8.989282 8.557561 12.909199 9.551825 30 C 5.872031 8.206539 7.956218 12.714937 9.086103 31 C 4.524478 6.840032 6.597475 11.468023 7.751228 32 H 6.774303 7.957613 7.052824 8.817806 7.121558 33 H 5.701586 7.617235 7.188097 11.214200 8.035759 34 H 2.487020 4.230349 3.210625 7.090614 3.800893 35 H 2.119609 4.263429 4.327904 9.794819 5.699088 36 H 3.490989 1.079658 2.207287 6.609306 2.937699 37 H 4.822166 2.755155 2.728328 4.586173 2.159835 38 H 6.860847 5.079868 4.649978 2.672743 3.404138 39 H 6.179310 5.874425 4.633320 2.675160 3.403462 40 H 3.774508 4.019702 2.683994 4.596740 2.149219 41 H 4.908749 7.154323 6.300321 9.778820 6.929026 42 H 7.651471 10.057409 9.635884 13.929389 10.624358 43 H 6.513392 8.760461 8.651378 13.601956 9.856092 44 H 3.364954 5.100220 4.956961 9.801755 6.065856 45 H 2.568492 3.917396 3.500298 8.041198 4.420154 46 H 2.772277 4.813609 4.207728 8.592614 5.106692 47 H 2.698929 4.504270 4.415909 9.460064 5.607671 48 H 3.440136 5.718225 5.414469 10.252807 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013340 9.053799 9.017388 7.926571 6.721321 27 C 8.694435 9.601439 9.366927 8.164339 7.084965 28 C 10.077663 10.985425 10.729325 9.507211 8.451363 29 C 10.826237 11.833649 11.705057 10.538864 9.401737 30 C 10.295043 11.402334 11.435773 10.363500 9.137747 31 C 8.936951 10.068071 10.160373 9.137835 7.880400 32 H 7.866699 8.298181 8.033246 7.295617 6.810050 33 H 9.035095 9.989350 10.047242 9.157459 8.112841 34 H 5.114265 5.997738 5.838538 4.730279 3.554184 35 H 6.792632 8.061673 8.388938 7.537092 6.164097 36 H 2.942399 4.260641 5.270332 5.276468 4.277081 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259330 9.051467 8.684891 7.429757 6.452051 42 H 11.904659 12.901159 12.745077 11.559521 10.443938 43 H 11.017392 12.176837 12.294179 11.268723 10.010360 44 H 7.000579 8.155009 8.480619 7.728986 6.503515 45 H 5.335904 6.428332 6.731736 6.032359 4.856140 46 H 6.466305 7.451889 7.321318 6.158929 4.928225 47 H 6.815218 7.969909 8.109997 7.133816 5.818962 48 H 7.846044 8.947723 8.940572 7.825808 6.543756 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593575 5.534372 6.330506 7.105638 7.152873 33 H 3.019769 3.469944 3.845117 3.858312 3.447579 34 H 3.197827 3.606704 4.991610 5.875738 5.636250 35 H 2.754179 4.036327 4.995206 5.050250 4.094280 36 H 7.295966 8.321789 9.609459 10.027789 9.200207 37 H 8.305069 9.126356 10.494369 11.127885 10.472522 38 H 10.023839 10.615970 12.000499 12.818271 12.341288 39 H 8.158863 8.213239 9.504306 10.629260 10.594884 40 H 5.918612 6.168122 7.513249 8.512977 8.339954 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740181 3.975956 4.909023 4.966072 4.040697 45 H 3.460737 4.470274 5.690246 6.117328 5.424886 46 H 3.333216 3.681701 4.778959 5.486066 5.257815 47 H 4.013780 4.746862 5.674726 6.000391 5.437285 48 H 2.671095 3.207130 3.963397 4.282216 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445929 0.000000 33 H 2.996486 4.159736 0.000000 34 H 4.437079 4.940140 4.869716 0.000000 35 H 2.818409 7.125871 4.747587 3.513629 0.000000 36 H 7.836485 8.765715 8.550616 5.269024 5.208826 37 H 9.093235 8.317902 9.210057 5.642265 6.802842 38 H 10.992921 9.038531 10.823494 7.017095 8.929200 39 H 9.444484 7.353302 9.433154 5.014706 8.076480 40 H 7.139850 6.469317 7.535050 2.781766 5.624275 41 H 3.366510 5.177411 4.032919 3.162786 4.519468 42 H 3.386875 7.870681 4.620458 6.928487 6.058367 43 H 2.134827 7.948905 3.989417 6.558165 4.566265 44 H 2.807688 5.157417 2.724689 3.622863 2.577268 45 H 4.108362 4.585920 3.808688 2.526595 3.065608 46 H 4.264086 7.361912 6.146331 2.675815 3.060784 47 H 4.441082 8.569699 6.762602 3.924961 2.517531 48 H 3.087271 7.838019 5.632243 3.766531 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728218 2.460336 0.000000 39 H 6.286958 4.955022 4.298851 0.000000 40 H 4.741855 4.295193 4.955271 2.475047 0.000000 41 H 8.230033 8.803057 10.088273 7.376118 5.490772 42 H 11.091915 12.211037 13.890091 11.609674 9.535652 43 H 9.704472 11.110616 13.083694 11.552947 9.254539 44 H 5.990860 6.998226 8.950606 8.256224 6.085202 45 H 4.823611 5.433662 7.239524 6.611065 4.565654 46 H 5.825040 6.905027 8.480401 6.379143 4.037506 47 H 5.396777 7.009150 8.906344 7.543248 5.144433 48 H 6.716268 8.127399 9.939375 8.087539 5.699657 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962420 4.521259 0.000000 45 H 4.539025 7.172132 6.078910 1.773605 0.000000 46 H 3.520152 6.447659 6.092937 4.761682 4.400298 47 H 4.914619 6.921827 6.018959 4.921170 4.846918 48 H 3.562736 5.185058 4.589830 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729431 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985811846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561312353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000044 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2415 2238. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000239 0.000000211 0.000000123 2 9 0.000000100 0.000000900 0.000000526 3 9 -0.000000121 0.000000985 0.000000117 4 8 -0.000000125 0.000000261 -0.000000236 5 7 0.000000155 -0.000000258 0.000000510 6 7 0.000000403 -0.000000271 0.000000325 7 7 0.000000725 -0.000000093 0.000000556 8 7 -0.000000013 -0.000000432 -0.000000038 9 7 -0.000000014 -0.000001954 -0.000000956 10 6 0.000000445 -0.000000325 0.000000646 11 6 0.000000362 0.000000125 0.000001001 12 6 0.000000290 0.000000057 0.000000494 13 6 0.000000128 0.000000466 0.000000278 14 6 -0.000000186 0.000000328 -0.000000168 15 6 -0.000000230 0.000000712 -0.000000187 16 6 0.000000016 0.000000125 0.000000330 17 6 0.000000162 -0.000000331 -0.000000340 18 6 0.000000082 -0.000000064 -0.000000392 19 6 -0.000000626 -0.000001234 -0.000001341 20 6 -0.000000097 -0.000000682 -0.000000469 21 6 -0.000000007 -0.000000783 -0.000000773 22 6 0.000000325 -0.000001520 -0.000000585 23 6 -0.000000080 -0.000001488 -0.000000571 24 6 -0.000000244 -0.000000934 -0.000000629 25 6 -0.000000439 -0.000000683 -0.000000647 26 6 0.000000049 0.000000531 0.000000330 27 6 -0.000000167 0.000000567 0.000000164 28 6 -0.000000054 0.000000674 0.000000212 29 6 -0.000000086 0.000001193 0.000000418 30 6 -0.000000017 0.000001135 0.000000631 31 6 0.000000051 0.000000806 0.000000517 32 1 0.000000431 -0.000000580 0.000000434 33 1 0.000000398 0.000000417 0.000000817 34 1 -0.000000171 0.000000036 -0.000000278 35 1 -0.000000095 0.000000616 0.000000166 36 1 -0.000000053 -0.000000379 -0.000000048 37 1 0.000000060 -0.000000872 -0.000000304 38 1 0.000000048 -0.000001409 -0.000000622 39 1 -0.000000372 -0.000001033 -0.000000923 40 1 -0.000000318 -0.000000483 -0.000000542 41 1 -0.000000151 0.000000408 -0.000000030 42 1 -0.000000011 0.000001390 0.000000487 43 1 0.000000150 0.000001388 0.000000786 44 1 0.000000374 0.000000261 0.000000613 45 1 0.000000326 0.000000045 0.000000313 46 1 -0.000000432 0.000000546 -0.000000361 47 1 -0.000000420 0.000000721 -0.000000290 48 1 -0.000000313 0.000000904 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000100 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 DE= -9.14D-10 DEPred=-9.79D-10 R= 9.34D-01 Trust test= 9.34D-01 RLast= 3.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00077 0.00160 0.00263 0.00365 Eigenvalues --- 0.00466 0.00656 0.01059 0.01187 0.01293 Eigenvalues --- 0.01650 0.01688 0.01805 0.01909 0.01917 Eigenvalues --- 0.02010 0.02102 0.02154 0.02167 0.02180 Eigenvalues --- 0.02192 0.02211 0.02216 0.02229 0.02265 Eigenvalues --- 0.02306 0.02369 0.02428 0.02482 0.02567 Eigenvalues --- 0.02663 0.02970 0.03230 0.03722 0.04397 Eigenvalues --- 0.04570 0.04825 0.05040 0.05190 0.05433 Eigenvalues --- 0.05479 0.05632 0.06135 0.06595 0.06864 Eigenvalues --- 0.07378 0.08476 0.08796 0.09253 0.09761 Eigenvalues --- 0.11066 0.13045 0.13720 0.13964 0.14808 Eigenvalues --- 0.15083 0.15483 0.15681 0.15726 0.15797 Eigenvalues --- 0.15971 0.15983 0.16085 0.16135 0.16196 Eigenvalues --- 0.16663 0.17402 0.18251 0.19458 0.19802 Eigenvalues --- 0.20937 0.21435 0.21753 0.21968 0.22628 Eigenvalues --- 0.23028 0.23162 0.23958 0.24421 0.24605 Eigenvalues --- 0.24906 0.25180 0.25524 0.26609 0.28316 Eigenvalues --- 0.28688 0.29179 0.29930 0.30609 0.31777 Eigenvalues --- 0.31950 0.32872 0.33470 0.34095 0.34396 Eigenvalues --- 0.34494 0.34594 0.34708 0.34739 0.35246 Eigenvalues --- 0.35497 0.35523 0.35541 0.35587 0.35660 Eigenvalues --- 0.35819 0.35939 0.36464 0.37069 0.37504 Eigenvalues --- 0.37967 0.39631 0.40300 0.41194 0.41898 Eigenvalues --- 0.42677 0.43731 0.44094 0.44533 0.44702 Eigenvalues --- 0.45925 0.46197 0.47021 0.47569 0.47698 Eigenvalues --- 0.49053 0.49193 0.50468 0.50735 0.51643 Eigenvalues --- 0.52619 0.53065 0.55253 0.59649 0.60972 Eigenvalues --- 0.63096 0.78385 1.27753 Eigenvalue 1 is 1.54D-06 Eigenvector: D63 D65 D67 D7 D5 1 -0.25481 -0.25477 -0.24353 0.22896 0.21890 D31 D32 D37 D6 D30 1 0.21681 0.20641 0.18659 0.18495 0.18323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-4.55810719D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45187 0.02604 -0.01112 0.44216 0.09105 Iteration 1 RMS(Cart)= 0.00006844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00001 0.00001 2.49257 R13 2.46014 0.00000 0.00000 -0.00001 -0.00001 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 -3.13966 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.790522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988467 7.925282 6.666804 2 9 0 -2.032091 10.800135 2.837350 3 9 0 2.387657 9.510025 -0.021428 4 8 0 1.075933 8.398735 4.442657 5 7 0 1.120297 11.153890 5.092924 6 7 0 2.125773 10.891096 5.957486 7 7 0 2.739628 12.499822 4.489553 8 7 0 -0.505159 7.357780 6.483475 9 7 0 3.779265 4.284604 11.994600 10 6 0 3.068306 11.722747 5.555494 11 6 0 1.508119 12.107826 4.225886 12 6 0 -0.107262 10.392713 5.135224 13 6 0 -0.066048 9.168042 4.179996 14 6 0 -1.360479 8.308945 4.362952 15 6 0 -1.357643 7.090958 3.428118 16 6 0 -1.491103 7.853091 5.792538 17 6 0 -2.205345 7.240763 8.035408 18 6 0 -0.886382 7.012510 7.763421 19 6 0 2.993001 4.749899 11.280875 20 6 0 0.113069 6.437987 8.683208 21 6 0 -0.104016 6.415737 10.065695 22 6 0 0.834643 5.860829 10.920552 23 6 0 2.016598 5.324383 10.398224 24 6 0 2.249117 5.351128 9.019369 25 6 0 1.301593 5.904852 8.172548 26 6 0 0.048632 9.657466 2.738944 27 6 0 1.174560 9.344509 1.979895 28 6 0 1.292250 9.826300 0.686085 29 6 0 0.322426 10.622722 0.099428 30 6 0 -0.806428 10.941908 0.845699 31 6 0 -0.921960 10.458211 2.137360 32 1 0 4.026115 11.775465 6.052775 33 1 0 0.868542 12.478498 3.437654 34 1 0 0.945602 7.984819 5.312608 35 1 0 -2.220437 8.939520 4.125054 36 1 0 -2.753191 7.028013 8.941091 37 1 0 -1.004591 6.851805 10.484446 38 1 0 0.662317 5.848826 11.990679 39 1 0 3.167217 4.937491 8.617997 40 1 0 1.476086 5.923153 7.103253 41 1 0 1.956070 8.733193 2.410552 42 1 0 0.450969 10.982927 -0.913979 43 1 0 -1.596929 11.561090 0.438663 44 1 0 -0.943570 11.046115 4.882746 45 1 0 -0.223633 10.055717 6.165898 46 1 0 -0.469808 6.482178 3.610098 47 1 0 -2.246548 6.478272 3.596320 48 1 0 -1.352056 7.411030 2.383766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883047 0.000000 3 F 8.726199 5.419516 0.000000 4 O 4.657287 4.243058 4.783685 0.000000 5 N 5.457375 3.892339 5.519519 2.831200 0.000000 6 N 5.954378 5.199169 6.141934 3.099795 1.351855 7 N 7.647085 5.328040 5.423257 4.425946 2.190394 8 N 2.553915 5.241713 7.437359 2.783590 4.357315 9 N 9.351050 12.652242 13.176742 9.014761 10.094074 10 C 7.234656 5.852655 6.038334 4.031999 2.081420 11 C 6.608406 4.021340 5.055871 3.740472 1.346163 12 C 4.090879 3.025092 5.796103 2.419824 1.445019 13 C 4.033510 2.886477 4.877456 1.401765 2.486854 14 C 2.846976 2.997424 5.891850 2.439368 3.844583 15 C 3.720855 3.816003 5.637245 2.943105 5.041744 16 C 1.735410 4.208428 7.182785 2.951199 4.266631 17 C 1.718989 6.302297 9.547660 5.001554 5.918671 18 C 2.540567 6.318618 8.806860 4.098752 5.320652 19 C 8.194551 11.539064 12.278733 7.984383 9.099937 20 C 3.987161 7.602901 9.506937 4.770106 6.012020 21 C 4.706510 8.671181 10.841268 6.078084 6.976925 22 C 6.080502 9.897124 11.638531 6.961488 7.877776 23 C 6.763050 10.175586 11.235053 6.767958 7.933014 24 C 6.292307 9.286430 9.952468 5.622327 7.096708 25 C 4.975341 7.971298 9.017652 4.492490 6.088461 26 C 5.258566 2.375875 3.621108 2.354228 2.988139 27 C 6.427449 3.624456 2.346123 2.639965 3.601077 28 C 7.596539 4.077688 1.341834 4.024496 4.605681 29 C 7.833811 3.615444 2.349017 4.937360 5.084657 30 C 6.909890 2.342866 3.606158 4.790524 4.668632 31 C 5.585879 1.356203 4.063617 3.680681 3.659254 32 H 8.025291 6.927632 6.686756 4.764279 3.122731 33 H 6.784961 3.404547 4.804663 4.206841 2.134920 34 H 4.161043 4.787438 5.732165 0.972177 3.181476 35 H 2.842365 2.270582 6.225217 3.355499 4.123192 36 H 2.456182 7.211418 10.626168 6.064402 6.843622 37 H 4.434243 8.667361 11.355477 6.574556 7.217451 38 H 6.781116 10.749825 12.675642 7.977828 8.713924 39 H 7.115229 9.737519 9.805888 5.812670 7.433683 40 H 4.912356 7.368187 8.028554 3.656145 5.615035 41 H 6.573952 4.512187 2.589259 2.239633 3.708559 42 H 8.868324 4.502385 2.591688 5.980149 6.046496 43 H 7.344740 2.553844 4.505050 5.759918 5.404746 44 H 4.135705 2.330028 6.124342 3.358673 2.077339 45 H 3.526182 3.860559 6.737924 2.721032 2.040442 46 H 4.215406 4.656459 5.524575 2.599165 5.152873 47 H 3.474500 4.393236 6.614793 3.929802 5.952887 48 H 4.613751 3.486289 4.916929 3.333125 5.240331 6 7 8 9 10 6 N 0.000000 7 N 2.262664 0.000000 8 N 4.436529 6.398826 0.000000 9 N 9.100907 11.175705 7.627136 0.000000 10 C 1.319702 1.359450 5.716970 9.863748 0.000000 11 C 2.204624 1.319013 5.631424 11.256723 2.085743 12 C 2.431243 3.600220 3.344686 9.973220 3.468407 13 C 3.306427 4.366738 2.962412 9.985111 4.271146 14 C 4.622120 5.864329 2.476470 10.042626 5.717547 15 C 5.742207 6.868049 3.183257 10.375358 6.750425 16 C 4.726359 6.417863 1.301850 8.886870 5.984868 17 C 6.033346 8.042609 2.304956 7.760775 7.351840 18 C 5.232390 7.346888 1.379422 6.863862 6.534588 19 C 8.173423 10.307646 6.484845 1.159360 9.022542 20 C 5.595598 7.825050 2.463138 5.389190 6.815036 21 C 6.471334 8.729018 3.725676 4.831384 7.653097 22 C 7.183497 9.437317 4.870686 3.508399 8.254405 23 C 7.121822 9.323201 5.081262 2.595487 8.093033 24 C 6.331002 8.477244 4.247758 3.511527 7.298427 25 C 5.518007 7.689346 2.868505 4.834474 6.619529 26 C 4.024347 4.287783 4.429081 11.333686 4.617009 27 C 4.372410 4.324792 5.201036 11.518743 4.693314 28 C 5.442079 4.869188 6.552404 12.836594 5.519242 29 C 6.135220 5.351595 7.218088 13.914617 6.206332 30 C 5.893280 5.317827 6.687395 13.771211 6.148613 31 C 4.906061 4.807101 5.354915 12.545124 5.404157 32 H 2.098212 2.150211 6.343019 9.564476 1.080494 33 H 3.232650 2.146604 6.114396 12.199735 3.145690 34 H 3.202361 4.927597 1.966930 8.146794 4.305459 35 H 5.104507 6.116442 3.317564 10.935923 6.145186 36 H 6.901419 8.940243 3.346979 7.715127 8.209301 37 H 6.827035 9.047542 4.063646 5.635278 8.037981 38 H 7.997850 10.238060 5.828314 3.487430 9.038991 39 H 6.603660 8.626456 4.888796 3.493181 7.445026 40 H 5.139584 7.188918 2.523413 5.649314 6.210154 41 H 4.155248 4.373066 4.953596 10.722311 4.479415 42 H 7.073220 6.061113 8.293262 14.918998 7.017968 43 H 6.690651 6.008050 7.443086 14.676185 6.926219 44 H 3.255758 3.979173 4.044546 10.890439 4.123781 45 H 2.502199 4.191026 2.731112 9.127031 3.740113 46 H 5.629016 6.876479 3.004035 9.653177 6.615616 47 H 6.645698 7.868855 3.484484 10.566632 7.719492 48 H 6.080923 6.860906 4.186607 11.334598 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.335031 1.553698 0.000000 14 C 4.762262 2.551284 1.564313 0.000000 15 C 5.832495 3.921639 2.558871 1.535387 0.000000 16 C 5.436221 2.965933 2.521938 1.506181 2.487798 17 C 7.210449 4.769467 4.811985 3.916854 4.687020 18 C 6.649063 4.352037 4.261480 3.669973 4.361547 19 C 10.301302 8.900674 8.905069 8.915001 9.277631 20 C 7.345812 5.317574 5.269175 4.933198 5.495938 21 C 8.312774 6.334500 6.497544 6.138747 6.788588 22 C 9.181345 7.409129 7.562011 7.335800 7.902905 23 C 9.185390 7.609068 7.601150 7.532381 7.942837 24 C 8.317423 6.786508 6.583947 6.592427 6.877341 25 C 7.354977 5.599207 5.334729 5.232525 5.566687 26 C 3.216421 2.511384 1.526210 2.538012 3.006583 27 C 3.576542 3.563411 2.531934 3.630120 3.686176 28 C 4.216889 4.698329 3.806007 4.781076 4.692843 29 C 4.543023 5.059325 4.349486 5.134526 5.135773 30 C 4.259361 4.380693 3.848674 4.428378 4.669319 31 C 3.603950 3.107284 2.563100 3.124885 3.632392 32 H 3.128624 4.454066 5.201130 6.624776 7.603834 33 H 1.080633 2.860845 3.519040 4.817664 5.829372 34 H 4.300765 2.633998 1.925166 2.514938 3.107287 35 H 4.893921 2.756397 2.167172 1.092588 2.155764 36 H 8.136118 5.727720 5.870988 4.953766 5.687213 37 H 8.550382 6.477454 6.781734 6.302588 7.069201 38 H 10.009120 8.260535 8.517892 8.265961 8.884851 39 H 8.570703 7.253369 6.931624 7.069097 7.214334 40 H 6.821322 5.133916 4.631729 4.609485 4.785437 41 H 3.858010 3.799366 2.721945 3.871866 3.835763 42 H 5.366673 6.103510 5.432282 6.186883 6.105105 43 H 4.927810 5.063783 4.697643 5.102196 5.382953 44 H 2.751268 1.090912 2.188849 2.817108 4.234462 45 H 3.312667 1.090596 2.180965 2.755766 4.191804 46 H 5.994939 4.213043 2.775189 2.167293 1.091779 47 H 6.796010 4.718858 3.511428 2.173523 1.092624 48 H 5.799474 4.243874 2.822650 2.173361 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226352 1.365921 0.000000 19 C 7.736849 6.615154 5.704515 0.000000 20 C 3.596089 2.537546 1.474783 4.229837 0.000000 21 C 4.716976 3.036168 2.503736 3.720644 1.399604 22 C 5.972833 4.412460 3.775682 2.454080 2.420638 23 C 6.317489 5.203866 4.268401 1.436129 2.793710 24 C 5.537284 4.937726 3.764167 2.455452 2.420118 25 C 4.154424 3.755274 2.486268 3.722428 1.399141 26 C 3.866651 6.242868 5.754600 10.281931 6.760434 27 C 4.885318 7.246981 6.567715 10.532112 7.383023 28 C 6.141374 8.539949 7.921650 11.870635 8.764993 29 C 6.585684 8.989274 8.557548 12.909173 9.551811 30 C 5.872034 8.206543 7.956220 12.714933 9.086106 31 C 4.524478 6.840031 6.597476 11.468026 7.751233 32 H 6.774396 7.957729 7.052991 8.818102 7.121782 33 H 5.701560 7.617217 7.188118 11.214307 8.035817 34 H 2.487009 4.230334 3.210613 7.090610 3.800887 35 H 2.119613 4.263434 4.327908 9.794827 5.699095 36 H 3.490989 1.079657 2.207288 6.609319 2.937699 37 H 4.822165 2.755157 2.728329 4.586180 2.159831 38 H 6.860849 5.079877 4.649983 2.672742 3.404137 39 H 6.179311 5.874427 4.633321 2.675156 3.403463 40 H 3.774500 4.019695 2.683986 4.596747 2.149216 41 H 4.908708 7.154280 6.300277 9.778777 6.928985 42 H 7.651463 10.057402 9.635870 13.929358 10.624343 43 H 6.513404 8.760476 8.651390 13.601961 9.856105 44 H 3.364954 5.100201 4.956967 9.801784 6.065875 45 H 2.568548 3.917424 3.500346 8.041232 4.420202 46 H 2.772272 4.813617 4.207717 8.592593 5.106676 47 H 2.698925 4.504286 4.415902 9.460049 5.607659 48 H 3.440128 5.718229 5.414458 10.252789 6.540364 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399150 0.000000 24 C 2.786652 2.423847 1.398578 0.000000 25 C 2.412622 2.787742 2.408694 1.386188 0.000000 26 C 8.013325 9.053783 9.017376 7.926565 6.721316 27 C 8.694401 9.601402 9.366894 8.164310 7.084937 28 C 10.077627 10.985385 10.729286 9.507175 8.451330 29 C 10.826220 11.833626 11.705033 10.538842 9.401720 30 C 10.295043 11.402330 11.435768 10.363496 9.137746 31 C 8.936953 10.068071 10.160373 9.137838 7.880404 32 H 7.866905 8.298414 8.033526 7.295924 6.810327 33 H 9.035146 9.989417 10.047334 9.157562 8.112927 34 H 5.114249 5.997723 5.838530 4.730281 3.554188 35 H 6.792638 8.061678 8.388942 7.537095 6.164099 36 H 2.942404 4.260649 5.270339 5.276472 4.277081 37 H 1.084686 2.134245 3.386449 3.871059 3.400011 38 H 2.148074 1.083980 2.155234 3.405044 3.871684 39 H 3.870660 3.405175 2.154720 1.084021 2.148200 40 H 3.393439 3.871319 3.392272 2.143897 1.083594 41 H 8.259284 9.051419 8.684846 7.429718 6.452012 42 H 11.904641 12.901133 12.745048 11.559494 10.443917 43 H 11.017404 12.176844 12.294183 11.268728 10.010367 44 H 7.000586 8.155019 8.480643 7.729022 6.503549 45 H 5.335932 6.428356 6.731770 6.032408 4.856196 46 H 6.466293 7.451873 7.321295 6.158900 4.928197 47 H 6.815215 7.969903 8.109980 7.133788 5.818933 48 H 7.846033 8.947709 8.940551 7.825783 6.543732 26 27 28 29 30 26 C 0.000000 27 C 1.393488 0.000000 28 C 2.406101 1.385611 0.000000 29 C 2.823778 2.428192 1.385285 0.000000 30 C 2.442395 2.786108 2.382123 1.390364 0.000000 31 C 1.394685 2.379185 2.721808 2.393475 1.384087 32 H 5.593547 5.534371 6.330452 7.105524 7.152757 33 H 3.019713 3.469956 3.845103 3.858225 3.447443 34 H 3.197820 3.606682 4.991587 5.875723 5.636245 35 H 2.754165 4.036301 4.995184 5.050246 4.094282 36 H 7.295949 8.321756 9.609429 10.027779 9.200208 37 H 8.305048 9.126317 10.494331 11.127865 10.472519 38 H 10.023820 10.615931 12.000457 12.818247 12.341283 39 H 8.158860 8.213214 9.504271 10.629237 10.594880 40 H 5.918607 6.168094 7.513214 8.512956 8.339949 41 H 2.144864 1.081634 2.146934 3.402999 3.867633 42 H 3.906734 3.403308 2.146100 1.083174 2.163146 43 H 3.409245 3.869080 3.379064 2.163224 1.083493 44 H 2.740200 3.975988 4.909053 4.966098 4.040719 45 H 3.460744 4.470278 5.690245 6.117331 5.424897 46 H 3.333188 3.681636 4.778896 5.486030 5.257794 47 H 4.013754 4.746801 5.674668 6.000362 5.437270 48 H 2.671059 3.207061 3.963333 4.282178 3.889789 31 32 33 34 35 31 C 0.000000 32 H 6.445858 0.000000 33 H 2.996368 4.159733 0.000000 34 H 4.437078 4.940284 4.869758 0.000000 35 H 2.818403 7.125876 4.747491 3.513623 0.000000 36 H 7.836481 8.765823 8.550588 5.269007 5.208829 37 H 9.093231 8.318061 9.210080 5.642241 6.802845 38 H 10.992919 9.038744 10.823554 7.017075 8.929206 39 H 9.444489 7.353636 9.433273 5.014716 8.076484 40 H 7.139851 6.469598 7.535135 2.781777 5.624271 41 H 3.366509 5.177479 4.032985 3.162758 4.519436 42 H 3.386876 7.870543 4.620370 6.928471 6.058365 43 H 2.134829 7.948764 3.989252 6.558165 4.566276 44 H 2.807711 5.157392 2.724658 3.622883 2.577252 45 H 4.108380 4.585923 3.808678 2.526624 3.065643 46 H 4.264063 7.361988 6.146280 2.675790 3.060787 47 H 4.441060 8.569756 6.762519 3.924939 2.517535 48 H 3.087234 7.838026 5.632137 3.766508 2.474359 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728230 2.460342 0.000000 39 H 6.286962 4.955019 4.298842 0.000000 40 H 4.741851 4.295186 4.955268 2.475056 0.000000 41 H 8.229989 8.803005 10.088221 7.376083 5.490733 42 H 11.091907 12.211017 13.890064 11.609645 9.535627 43 H 9.704485 11.110625 13.083701 11.552950 9.254540 44 H 5.990829 6.998214 8.950609 8.256267 6.085238 45 H 4.823624 5.433673 7.239538 6.611118 4.565715 46 H 5.825055 6.905019 8.480389 6.379111 4.037468 47 H 5.396803 7.009156 8.906344 7.543215 5.144389 48 H 6.716278 8.127391 9.939364 8.087512 5.699625 41 42 43 44 45 41 H 0.000000 42 H 4.287090 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457495 5.962446 4.521278 0.000000 45 H 4.539031 7.172132 6.078924 1.773606 0.000000 46 H 3.520065 6.447623 6.092926 4.761680 4.400329 47 H 4.914541 6.921800 6.018957 4.921161 4.846961 48 H 3.562658 5.185024 4.589814 4.430079 4.751024 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729424 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5980806187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5556305243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000065 0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3633. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3633. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2415 2238. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000002033 -0.000003391 -0.000000938 2 9 0.000002566 0.000001501 0.000000728 3 9 -0.000001135 0.000001550 0.000000872 4 8 0.000000560 -0.000002157 0.000002238 5 7 -0.000002635 0.000000737 -0.000002081 6 7 0.000000689 -0.000000021 0.000000812 7 7 -0.000003411 -0.000001425 0.000000834 8 7 0.000002517 -0.000003767 0.000001603 9 7 0.000002893 -0.000001024 0.000000224 10 6 0.000005534 -0.000000267 0.000002139 11 6 0.000002846 0.000001641 -0.000000319 12 6 -0.000001155 0.000000815 -0.000000981 13 6 0.000001703 -0.000001531 0.000001397 14 6 -0.000000808 -0.000000756 0.000000469 15 6 -0.000000928 0.000000786 -0.000001135 16 6 -0.000001377 0.000006292 0.000001675 17 6 0.000002218 0.000002927 -0.000000557 18 6 -0.000000820 -0.000000891 0.000000758 19 6 -0.000007039 -0.000002331 -0.000004081 20 6 -0.000000761 -0.000000271 -0.000002986 21 6 -0.000000636 -0.000000107 0.000000810 22 6 -0.000000807 -0.000001052 0.000000012 23 6 0.000003778 -0.000001984 0.000000279 24 6 -0.000000604 0.000000438 -0.000001864 25 6 0.000001877 -0.000002008 -0.000001160 26 6 -0.000002630 0.000001904 -0.000001379 27 6 0.000001393 0.000001027 0.000000939 28 6 0.000003114 -0.000000225 -0.000002234 29 6 -0.000002676 0.000001756 0.000000297 30 6 -0.000000131 0.000000558 0.000001923 31 6 -0.000001014 0.000001921 -0.000000846 32 1 0.000000716 -0.000000617 0.000000538 33 1 0.000001060 0.000000066 0.000002064 34 1 -0.000000634 0.000001550 -0.000001636 35 1 -0.000000361 -0.000000127 0.000000697 36 1 -0.000000347 -0.000000659 0.000000374 37 1 0.000000025 -0.000001307 0.000000186 38 1 -0.000000600 -0.000001193 0.000000021 39 1 -0.000000165 -0.000001262 -0.000001671 40 1 -0.000000035 -0.000000964 0.000000055 41 1 0.000000098 0.000000836 0.000000246 42 1 0.000000261 0.000001496 0.000000330 43 1 0.000000408 0.000000866 0.000000965 44 1 -0.000000689 -0.000000270 0.000000942 45 1 -0.000000083 -0.000001149 0.000000225 46 1 -0.000000150 0.000000659 -0.000000140 47 1 -0.000000157 0.000001170 -0.000000229 48 1 -0.000000434 0.000000257 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007039 RMS 0.000001707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003940 RMS 0.000000965 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= 8.73D-10 DEPred=-1.79D-11 R=-4.88D+01 Trust test=-4.88D+01 RLast= 2.72D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00159 0.00195 0.00364 0.00397 Eigenvalues --- 0.00724 0.00844 0.00860 0.01065 0.01360 Eigenvalues --- 0.01554 0.01658 0.01805 0.01884 0.01945 Eigenvalues --- 0.02026 0.02071 0.02099 0.02156 0.02170 Eigenvalues --- 0.02176 0.02213 0.02217 0.02240 0.02272 Eigenvalues --- 0.02309 0.02315 0.02341 0.02493 0.02531 Eigenvalues --- 0.02648 0.02816 0.03174 0.03945 0.04519 Eigenvalues --- 0.04640 0.04866 0.05074 0.05108 0.05313 Eigenvalues --- 0.05459 0.05584 0.05671 0.06101 0.06616 Eigenvalues --- 0.07508 0.08066 0.08692 0.09229 0.10300 Eigenvalues --- 0.11522 0.13078 0.13662 0.14050 0.14736 Eigenvalues --- 0.15171 0.15389 0.15684 0.15768 0.15895 Eigenvalues --- 0.15963 0.15997 0.16071 0.16105 0.16350 Eigenvalues --- 0.17197 0.17750 0.18460 0.19446 0.19680 Eigenvalues --- 0.20037 0.21583 0.21843 0.22088 0.22670 Eigenvalues --- 0.23027 0.23141 0.23700 0.24122 0.24471 Eigenvalues --- 0.24754 0.25060 0.25196 0.25380 0.28017 Eigenvalues --- 0.28499 0.29090 0.29501 0.30258 0.31460 Eigenvalues --- 0.31657 0.32858 0.33627 0.34072 0.34321 Eigenvalues --- 0.34465 0.34572 0.34737 0.35045 0.35399 Eigenvalues --- 0.35441 0.35494 0.35532 0.35555 0.35636 Eigenvalues --- 0.35782 0.35913 0.36292 0.36929 0.37322 Eigenvalues --- 0.38139 0.38777 0.40355 0.40754 0.41925 Eigenvalues --- 0.42678 0.42871 0.43469 0.44070 0.44751 Eigenvalues --- 0.45387 0.45806 0.46697 0.47409 0.47709 Eigenvalues --- 0.48338 0.48819 0.49941 0.50740 0.50873 Eigenvalues --- 0.51598 0.52574 0.53897 0.56064 0.60127 Eigenvalues --- 0.61934 0.67480 1.27022 Eigenvalue 1 is 3.30D-06 Eigenvector: D18 D19 D17 D13 A85 1 -0.33744 -0.33427 -0.29780 0.20252 0.20226 D31 D32 D76 D12 D30 1 -0.19674 -0.18161 0.17810 0.17550 -0.17130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-5.11079586D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00896 0.27680 0.02488 0.31046 0.37890 Iteration 1 RMS(Cart)= 0.00006655 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55463 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 -0.00001 0.00000 -0.00001 2.49257 R13 2.46014 0.00000 0.00001 0.00000 0.00001 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 -0.00001 0.00000 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-0.00001 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 -0.00001 0.00000 -0.00001 0.01748 D89 3.14011 0.00000 -0.00001 0.00000 -0.00001 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 -0.00001 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D95 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00001 0.00000 0.00001 3.13828 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10661 0.00000 -0.00001 0.00000 -0.00001 -3.10663 D102 0.02494 0.00000 -0.00001 0.00000 -0.00001 0.02493 D103 0.00072 0.00000 -0.00003 0.00000 -0.00003 0.00069 D104 3.13227 0.00000 -0.00003 0.00000 -0.00003 3.13225 D105 -0.02623 0.00000 0.00003 0.00000 0.00003 -0.02620 D106 3.10457 0.00000 0.00002 0.00000 0.00002 3.10459 D107 -3.13267 0.00000 0.00005 0.00000 0.00005 -3.13262 D108 -0.00187 0.00000 0.00004 0.00000 0.00004 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00922 0.00000 0.00000 0.00000 -0.00001 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14122 0.00000 0.00002 0.00000 0.00002 -3.14120 D114 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D115 -0.00148 0.00000 0.00002 0.00000 0.00002 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D118 3.14134 0.00000 -0.00002 0.00000 -0.00002 3.14133 D119 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13234 0.00000 -0.00003 0.00000 -0.00003 3.13231 D122 0.00135 0.00000 -0.00002 0.00000 -0.00002 0.00133 D123 -0.00867 0.00000 -0.00002 0.00000 -0.00002 -0.00869 D124 -3.13966 0.00000 -0.00002 0.00000 -0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-9.422717D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988492 7.925190 6.666760 2 9 0 -2.032095 10.800151 2.837372 3 9 0 2.387639 9.510132 -0.021465 4 8 0 1.075922 8.398703 4.442611 5 7 0 1.120320 11.153830 5.092949 6 7 0 2.125775 10.890963 5.957520 7 7 0 2.739718 12.499714 4.489656 8 7 0 -0.505154 7.357794 6.483468 9 7 0 3.779302 4.284755 11.994631 10 6 0 3.068354 11.722587 5.555573 11 6 0 1.508201 12.107781 4.225952 12 6 0 -0.107262 10.392685 5.135208 13 6 0 -0.066053 9.168024 4.179965 14 6 0 -1.360489 8.308930 4.362931 15 6 0 -1.357662 7.090941 3.428098 16 6 0 -1.491106 7.853085 5.792523 17 6 0 -2.205351 7.240733 8.035384 18 6 0 -0.886380 7.012516 7.763410 19 6 0 2.993001 4.749985 11.280901 20 6 0 0.113075 6.438016 8.683201 21 6 0 -0.104022 6.415773 10.065689 22 6 0 0.834635 5.860878 10.920557 23 6 0 2.016604 5.324446 10.398239 24 6 0 2.249137 5.351189 9.019385 25 6 0 1.301612 5.904892 8.172554 26 6 0 0.048617 9.657476 2.738918 27 6 0 1.174554 9.344559 1.979864 28 6 0 1.292226 9.826362 0.686054 29 6 0 0.322370 10.622758 0.099409 30 6 0 -0.806479 10.941923 0.845696 31 6 0 -0.921986 10.458224 2.137355 32 1 0 4.026159 11.775245 6.052870 33 1 0 0.868650 12.478512 3.437729 34 1 0 0.945608 7.984824 5.312580 35 1 0 -2.220451 8.939503 4.125041 36 1 0 -2.753200 7.027957 8.941061 37 1 0 -1.004607 6.851826 10.484432 38 1 0 0.662295 5.848877 11.990682 39 1 0 3.167242 4.937559 8.618018 40 1 0 1.476114 5.923183 7.103260 41 1 0 1.956083 8.733262 2.410516 42 1 0 0.450896 10.982972 -0.913999 43 1 0 -1.596994 11.561095 0.438672 44 1 0 -0.943555 11.046104 4.882726 45 1 0 -0.223661 10.055669 6.165873 46 1 0 -0.469829 6.482158 3.610082 47 1 0 -2.246571 6.478263 3.596305 48 1 0 -1.352075 7.411006 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883064 0.000000 3 F 8.726235 5.419515 0.000000 4 O 4.657307 4.243055 4.783706 0.000000 5 N 5.457410 3.892357 5.519517 2.831190 0.000000 6 N 5.954373 5.199178 6.141948 3.099759 1.351858 7 N 7.647120 5.328111 5.423262 4.425916 2.190392 8 N 2.553919 5.241697 7.437402 2.783593 4.357246 9 N 9.351043 12.652198 13.176792 9.014757 10.093938 10 C 7.234662 5.852699 6.038351 4.031957 2.081428 11 C 6.608468 4.021411 5.055863 3.740463 1.346164 12 C 4.090925 3.025073 5.796094 2.419831 1.445020 13 C 4.033538 2.886472 4.877464 1.401765 2.486855 14 C 2.846977 2.997427 5.891882 2.439366 3.844581 15 C 3.720821 3.816026 5.637309 2.943095 5.041745 16 C 1.735411 4.208419 7.182821 2.951202 4.266599 17 C 1.718989 6.302286 9.547698 5.001566 5.918643 18 C 2.540568 6.318599 8.806903 4.098762 5.320590 19 C 8.194540 11.539034 12.278800 7.984394 9.099831 20 C 3.987160 7.602875 9.506984 4.770113 6.011934 21 C 4.706508 8.671148 10.841314 6.078099 6.976843 22 C 6.080499 9.897092 11.638587 6.961505 7.877688 23 C 6.763046 10.175560 11.235117 6.767972 7.932915 24 C 6.292303 9.286411 9.952535 5.622334 7.096603 25 C 4.975340 7.971282 9.017713 4.492494 6.088364 26 C 5.258592 2.375871 3.621111 2.354238 2.988157 27 C 6.427485 3.624454 2.346125 2.639980 3.601070 28 C 7.596568 4.077689 1.341832 4.024515 4.605698 29 C 7.833823 3.615441 2.349018 4.937374 5.084703 30 C 6.909895 2.342863 3.606159 4.790532 4.668685 31 C 5.585895 1.356201 4.063619 3.680688 3.659292 32 H 8.025279 6.927675 6.686780 4.764228 3.122740 33 H 6.785051 3.404651 4.804647 4.206850 2.134918 34 H 4.161070 4.787425 5.732194 0.972175 3.181408 35 H 2.842367 2.270591 6.225241 3.355502 4.123208 36 H 2.456183 7.211412 10.626207 6.064418 6.843606 37 H 4.434245 8.667326 11.355518 6.574575 7.217385 38 H 6.781111 10.749788 12.675696 7.977850 8.713841 39 H 7.115224 9.737503 9.805961 5.812673 7.433574 40 H 4.912359 7.368185 8.028623 3.656146 5.614945 41 H 6.573996 4.512184 2.589265 2.239648 3.708517 42 H 8.868333 4.502383 2.591688 5.980164 6.046548 43 H 7.344737 2.553842 4.505050 5.759924 5.404809 44 H 4.135776 2.329998 6.124308 3.358678 2.077349 45 H 3.526204 3.860519 6.737926 2.721045 2.040443 46 H 4.215363 4.656481 5.524661 2.599152 5.152862 47 H 3.474441 4.393256 6.614861 3.929794 5.952884 48 H 4.613727 3.486332 4.916993 3.333113 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436405 6.398736 0.000000 9 N 9.100706 11.175462 7.627126 0.000000 10 C 1.319702 1.359451 5.716849 9.863481 0.000000 11 C 2.204624 1.319010 5.631372 11.256554 2.085748 12 C 2.431240 3.600223 3.344651 9.973158 3.468412 13 C 3.306408 4.366741 2.962409 9.985093 4.271136 14 C 4.622083 5.864336 2.476477 10.042623 5.717526 15 C 5.742166 6.868061 3.183279 10.375383 6.750401 16 C 4.726284 6.417827 1.301853 8.886862 5.984803 17 C 6.033271 8.042561 2.304955 7.760767 7.351765 18 C 5.232272 7.346795 1.379420 6.863855 6.534465 19 C 8.173255 10.307448 6.484838 1.159361 9.022319 20 C 5.595448 7.824913 2.463133 5.389185 6.814868 21 C 6.471196 8.728880 3.725670 4.831383 7.652933 22 C 7.183351 9.437159 4.870682 3.508399 8.254222 23 C 7.121658 9.323021 5.081259 2.595483 8.092824 24 C 6.330825 8.477059 4.247759 3.511521 7.298207 25 C 5.517837 7.689185 2.868508 4.834467 6.619331 26 C 4.024359 4.287823 4.429092 11.333683 4.617038 27 C 4.372406 4.324789 5.201068 11.518763 4.693313 28 C 5.442107 4.869234 6.552436 12.836623 5.519286 29 C 6.135280 5.351711 7.218102 13.914632 6.206431 30 C 5.893340 5.317958 6.687395 13.771203 6.148716 31 C 4.906095 4.807190 5.354915 12.545107 5.404224 32 H 2.098214 2.150215 6.342876 9.564147 1.080494 33 H 3.232649 2.146601 6.114377 12.199595 3.145693 34 H 3.202247 4.927501 1.966941 8.146787 4.305341 35 H 5.104494 6.116481 3.317563 10.935912 6.145197 36 H 6.901357 8.940206 3.346978 7.715116 8.209237 37 H 6.826922 9.047428 4.063640 5.635276 8.037847 38 H 7.997716 10.237906 5.828308 3.487438 9.038817 39 H 6.603479 8.626259 4.888797 3.493177 7.444794 40 H 5.139418 7.188768 2.523425 5.649304 6.209963 41 H 4.155202 4.372993 4.953639 10.722342 4.479352 42 H 7.073291 6.061245 8.293278 14.919019 7.018082 43 H 6.690722 6.008206 7.443078 14.676167 6.926343 44 H 3.255769 3.979194 4.044527 10.890381 4.123804 45 H 2.502195 4.191024 2.731050 9.126970 3.740113 46 H 5.628960 6.876469 3.004053 9.653205 6.615570 47 H 6.645650 7.868865 3.484511 10.566669 7.719462 48 H 6.080905 6.860947 4.186627 11.334621 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335051 1.553700 0.000000 14 C 4.762291 2.551280 1.564315 0.000000 15 C 5.832532 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965916 2.521940 1.506184 2.487805 17 C 7.210436 4.769466 4.811995 3.916855 4.687013 18 C 6.649011 4.352012 4.261481 3.669976 4.361557 19 C 10.301170 8.900632 8.905065 8.915003 9.277654 20 C 7.345725 5.317539 5.269171 4.933199 5.495952 21 C 8.312685 6.334468 6.497543 6.138746 6.788599 22 C 9.181242 7.409096 7.562012 7.335802 7.902920 23 C 9.185272 7.609031 7.601150 7.532386 7.942861 24 C 8.317302 6.786467 6.583944 6.592435 6.877370 25 C 7.354874 5.599168 5.334726 5.232533 5.566714 26 C 3.216465 2.511381 1.526214 2.538026 3.006609 27 C 3.576539 3.563400 2.531940 3.630149 3.686231 28 C 4.216919 4.698325 3.806015 4.781101 4.692893 29 C 4.543110 5.059327 4.349490 5.134533 5.135797 30 C 4.259472 4.380694 3.848675 4.428377 4.669333 31 C 3.604037 3.107281 2.563102 3.124890 3.632414 32 H 3.128629 4.454070 5.201113 6.624742 7.603792 33 H 1.080631 2.860858 3.519079 4.817725 5.829449 34 H 4.300702 2.633968 1.925159 2.514948 3.107307 35 H 4.893977 2.756401 2.167180 1.092588 2.155763 36 H 8.136117 5.727731 5.871003 4.953767 5.687200 37 H 8.550312 6.477431 6.781737 6.302586 7.069206 38 H 10.009019 8.260505 8.517895 8.265961 8.884863 39 H 8.570574 7.253326 6.931619 7.069106 7.214366 40 H 6.821230 5.133883 4.631730 4.609502 4.785474 41 H 3.857951 3.799345 2.721949 3.871903 3.835831 42 H 5.366767 6.103514 5.432287 6.186889 6.105129 43 H 4.927940 5.063786 4.697642 5.102188 5.382957 44 H 2.751293 1.090912 2.188850 2.817116 4.234470 45 H 3.312673 1.090596 2.180959 2.755735 4.191775 46 H 5.994959 4.213038 2.775189 2.167291 1.091779 47 H 6.796045 4.718852 3.511428 2.173521 1.092623 48 H 5.799534 4.243881 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736843 6.615140 5.704507 0.000000 20 C 3.596087 2.537542 1.474781 4.229831 0.000000 21 C 4.716971 3.036162 2.503732 3.720638 1.399606 22 C 5.972829 4.412452 3.775677 2.454074 2.420639 23 C 6.317489 5.203858 4.268398 1.436123 2.793709 24 C 5.537286 4.937721 3.764166 2.455450 2.420118 25 C 4.154428 3.755273 2.486270 3.722423 1.399143 26 C 3.866663 6.242882 5.754611 10.281943 6.760443 27 C 4.885347 7.247011 6.567745 10.532149 7.383053 28 C 6.141400 8.539976 7.921680 11.870680 8.765025 29 C 6.585692 8.989281 8.557560 12.909203 9.551825 30 C 5.872030 8.206539 7.956217 12.714939 9.086103 31 C 4.524478 6.840031 6.597474 11.468023 7.751228 32 H 6.774314 7.957630 7.052841 8.817823 7.121578 33 H 5.701585 7.617233 7.188098 11.214203 8.035762 34 H 2.487022 4.230352 3.210628 7.090618 3.800897 35 H 2.119610 4.263430 4.327904 9.794819 5.699089 36 H 3.490989 1.079658 2.207287 6.609299 2.937695 37 H 4.822158 2.755154 2.728326 4.586172 2.159835 38 H 6.860843 5.079866 4.649977 2.672741 3.404138 39 H 6.179314 5.874421 4.633320 2.675162 3.403462 40 H 3.774513 4.019698 2.683993 4.596741 2.149219 41 H 4.908748 7.154322 6.300320 9.778826 6.929027 42 H 7.651470 10.057408 9.635883 13.929394 10.624359 43 H 6.513392 8.760461 8.651377 13.601956 9.856092 44 H 3.364953 5.100219 4.956958 9.801746 6.065851 45 H 2.568498 3.917401 3.500300 8.041189 4.420152 46 H 2.772273 4.813603 4.207722 8.592619 5.106689 47 H 2.698933 4.504274 4.415915 9.460078 5.607679 48 H 3.440137 5.718226 5.414468 10.252811 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786655 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013333 9.053794 9.017390 7.926580 6.721330 27 C 8.694430 9.601436 9.366931 8.164349 7.084975 28 C 10.077657 10.985422 10.729329 9.507222 8.451373 29 C 10.826231 11.833645 11.705060 10.538873 9.401747 30 C 10.295035 11.402329 11.435774 10.363508 9.137756 31 C 8.936943 10.068065 10.160373 9.137842 7.880409 32 H 7.866705 8.298188 8.033265 7.295650 6.810085 33 H 9.035084 9.989341 10.047246 9.157476 8.112860 34 H 5.114263 5.997738 5.838542 4.730288 3.554196 35 H 6.792627 8.061670 8.388938 7.537096 6.164102 36 H 2.942397 4.260638 5.270327 5.276462 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155240 3.405050 3.871688 39 H 3.870663 3.405181 2.154724 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143893 1.083593 41 H 8.259326 9.051466 8.684896 7.429768 6.452061 42 H 11.904653 12.901155 12.745080 11.559531 10.443948 43 H 11.017384 12.176830 12.294180 11.268731 10.010368 44 H 7.000563 8.154993 8.480612 7.728989 6.503522 45 H 5.335890 6.428318 6.731729 6.032362 4.856148 46 H 6.466304 7.451890 7.321320 6.158931 4.928224 47 H 6.815229 7.969922 8.110010 7.133826 5.818969 48 H 7.846043 8.947724 8.940573 7.825810 6.543756 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593573 5.534371 6.330502 7.105630 7.152865 33 H 3.019773 3.469958 3.845131 3.858319 3.447579 34 H 3.197826 3.606701 4.991608 5.875736 5.636249 35 H 2.754178 4.036325 4.995203 5.050248 4.094278 36 H 7.295966 8.321788 9.609458 10.027788 9.200206 37 H 8.305055 9.126344 10.494357 11.127871 10.472507 38 H 10.023830 10.615964 12.000493 12.818263 12.341278 39 H 8.158876 8.213254 9.504322 10.629275 10.594897 40 H 5.918630 6.168139 7.513266 8.512994 8.339970 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163222 1.083492 44 H 2.740183 3.975959 4.909027 4.966076 4.040700 45 H 3.460738 4.470275 5.690247 6.117330 5.424888 46 H 3.333220 3.681704 4.778962 5.486070 5.257820 47 H 4.013776 4.746855 5.674717 6.000381 5.437277 48 H 2.671089 3.207117 3.963386 4.282208 3.889813 31 32 33 34 35 31 C 0.000000 32 H 6.445924 0.000000 33 H 2.996483 4.159737 0.000000 34 H 4.437079 4.940152 4.869724 0.000000 35 H 2.818408 7.125875 4.747581 3.513630 0.000000 36 H 7.836485 8.765734 8.550614 5.269027 5.208827 37 H 9.093219 8.317896 9.210033 5.642259 6.802833 38 H 10.992911 9.038530 10.823477 7.017093 8.929194 39 H 9.444497 7.353344 9.433180 5.014719 8.076487 40 H 7.139866 6.469364 7.535082 2.781787 5.624284 41 H 3.366510 5.177414 4.032936 3.162783 4.519466 42 H 3.386875 7.870671 4.620464 6.928485 6.058365 43 H 2.134827 7.948894 3.989410 6.558164 4.566264 44 H 2.807692 5.157415 2.724683 3.622864 2.577270 45 H 4.108365 4.585922 3.808685 2.526598 3.065614 46 H 4.264091 7.361921 6.146339 2.675812 3.060785 47 H 4.441075 8.569706 6.762598 3.924963 2.517527 48 H 3.087268 7.838014 5.632239 3.766523 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728216 2.460337 0.000000 39 H 6.286951 4.955022 4.298852 0.000000 40 H 4.741849 4.295193 4.955272 2.475048 0.000000 41 H 8.230032 8.803046 10.088268 7.376134 5.490789 42 H 11.091915 12.211023 13.890083 11.609690 9.535668 43 H 9.704472 11.110600 13.083683 11.552960 9.254555 44 H 5.990860 6.998200 8.950584 8.256232 6.085218 45 H 4.823616 5.433640 7.239504 6.611073 4.565673 46 H 5.825033 6.905023 8.480402 6.379146 4.037505 47 H 5.396781 7.009160 8.906357 7.543258 5.144437 48 H 6.716270 8.127396 9.939376 8.087542 5.699658 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457461 5.962424 4.521263 0.000000 45 H 4.539026 7.172133 6.078913 1.773604 0.000000 46 H 3.520153 6.447663 6.092942 4.761684 4.400300 47 H 4.914613 6.921818 6.018952 4.921168 4.846924 48 H 3.562722 5.185051 4.589829 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729430 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5980589899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5556090556 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000079 -0.000003 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3632. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3128 1506. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000230 0.000000129 0.000000415 2 9 0.000000012 0.000000990 0.000000740 3 9 -0.000000307 0.000000917 0.000000155 4 8 -0.000000106 0.000000255 0.000000079 5 7 0.000000180 0.000000331 0.000000554 6 7 0.000000354 -0.000000264 0.000000258 7 7 0.000000615 0.000000256 0.000000367 8 7 0.000000276 0.000000062 -0.000000730 9 7 -0.000000554 -0.000001970 -0.000001258 10 6 0.000000333 -0.000000703 0.000000795 11 6 0.000000446 -0.000000593 0.000001173 12 6 0.000000678 -0.000000143 0.000000116 13 6 0.000000018 0.000000524 0.000000181 14 6 0.000000085 0.000000280 0.000000164 15 6 -0.000000249 0.000000622 -0.000000178 16 6 -0.000000390 0.000000114 -0.000000028 17 6 -0.000000169 -0.000000009 -0.000000514 18 6 -0.000000479 -0.000000518 0.000000318 19 6 0.000000377 -0.000001388 -0.000001039 20 6 0.000000088 -0.000000654 -0.000000410 21 6 0.000000176 -0.000001033 -0.000000669 22 6 0.000000091 -0.000001302 -0.000000887 23 6 -0.000000489 -0.000001341 -0.000000605 24 6 -0.000000390 -0.000000975 -0.000000586 25 6 -0.000000215 -0.000000639 -0.000000395 26 6 0.000000001 0.000000483 0.000000186 27 6 0.000000020 0.000000644 -0.000000074 28 6 -0.000000299 0.000000971 0.000000268 29 6 0.000000190 0.000001095 0.000000532 30 6 0.000000250 0.000001130 0.000000349 31 6 0.000000134 0.000000797 0.000000568 32 1 0.000000438 -0.000000501 0.000000418 33 1 0.000000465 0.000000495 0.000000747 34 1 -0.000000177 0.000000024 -0.000000170 35 1 -0.000000065 0.000000648 0.000000234 36 1 0.000000004 -0.000000336 -0.000000154 37 1 0.000000024 -0.000000876 -0.000000237 38 1 0.000000093 -0.000001445 -0.000000645 39 1 -0.000000340 -0.000001048 -0.000000879 40 1 -0.000000281 -0.000000501 -0.000000656 41 1 -0.000000230 0.000000508 -0.000000041 42 1 -0.000000037 0.000001325 0.000000587 43 1 0.000000031 0.000001364 0.000000787 44 1 0.000000081 0.000000337 0.000000542 45 1 0.000000323 -0.000000147 0.000000434 46 1 -0.000000447 0.000000582 -0.000000416 47 1 -0.000000476 0.000000642 -0.000000273 48 1 -0.000000314 0.000000862 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001970 RMS 0.000000592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000474 RMS 0.000000117 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 DE= -9.43D-10 DEPred=-9.42D-10 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00002 0.00035 0.00168 0.00350 Eigenvalues --- 0.00528 0.00633 0.01029 0.01061 0.01153 Eigenvalues --- 0.01477 0.01597 0.01659 0.01720 0.01930 Eigenvalues --- 0.02020 0.02057 0.02107 0.02151 0.02159 Eigenvalues --- 0.02167 0.02190 0.02201 0.02220 0.02247 Eigenvalues --- 0.02293 0.02310 0.02343 0.02465 0.02479 Eigenvalues --- 0.02520 0.02968 0.03194 0.03961 0.04023 Eigenvalues --- 0.04588 0.04724 0.04776 0.05004 0.05216 Eigenvalues --- 0.05418 0.05611 0.05680 0.06162 0.06938 Eigenvalues --- 0.07672 0.07851 0.08378 0.08553 0.09761 Eigenvalues --- 0.11119 0.12923 0.13617 0.14084 0.14448 Eigenvalues --- 0.14641 0.15212 0.15633 0.15739 0.15779 Eigenvalues --- 0.15978 0.15993 0.16045 0.16081 0.16337 Eigenvalues --- 0.17190 0.17397 0.17992 0.18441 0.19210 Eigenvalues --- 0.19513 0.20578 0.21842 0.21940 0.22687 Eigenvalues --- 0.22902 0.23111 0.23404 0.24156 0.24463 Eigenvalues --- 0.24805 0.24911 0.25656 0.25708 0.26666 Eigenvalues --- 0.27803 0.28334 0.28502 0.29569 0.30850 Eigenvalues --- 0.31483 0.32029 0.32998 0.33531 0.33962 Eigenvalues --- 0.34246 0.34489 0.34571 0.34701 0.34962 Eigenvalues --- 0.35290 0.35440 0.35506 0.35548 0.35613 Eigenvalues --- 0.35659 0.35966 0.36171 0.36578 0.36830 Eigenvalues --- 0.37679 0.38747 0.39258 0.40769 0.41057 Eigenvalues --- 0.41748 0.42843 0.43516 0.43715 0.44899 Eigenvalues --- 0.45186 0.45929 0.46460 0.47589 0.47782 Eigenvalues --- 0.48060 0.48887 0.49665 0.49748 0.50917 Eigenvalues --- 0.51558 0.51941 0.55090 0.56290 0.59616 Eigenvalues --- 0.62348 0.64294 1.26683 Eigenvalue 1 is 6.41D-07 Eigenvector: D76 D15 D16 D14 D13 1 0.30632 -0.26133 -0.25780 -0.25648 -0.25585 D75 D74 D73 D7 D36 1 0.24396 0.21559 0.15322 0.15063 0.13166 Eigenvalue 2 is 1.54D-05 Eigenvector: D19 D30 D16 D18 D33 1 -0.23122 -0.21666 -0.20819 -0.20211 -0.19888 D32 D63 D31 D15 D17 1 -0.18907 0.18848 -0.18674 -0.17907 -0.17756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 97 96 95 94 93 RFO step: Lambda=-8.07629467D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24425 0.01768 0.00503 0.01813 0.71491 Iteration 1 RMS(Cart)= 0.00005071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00001 0.00000 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 -0.00001 -0.00001 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89864 A21 1.91666 0.00000 0.00000 0.00000 -0.00001 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92923 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00001 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 -0.00001 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 0.00001 0.00001 3.14012 A85 3.14382 0.00000 0.00000 0.00002 0.00002 3.14383 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12913 0.00000 0.00000 -0.00001 -0.00001 3.12911 D3 0.00840 0.00000 0.00000 0.00001 0.00001 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21051 0.00000 0.00000 0.00001 0.00001 1.21051 D6 -0.90691 0.00000 0.00000 0.00000 0.00000 -0.90690 D7 -3.00543 0.00000 0.00000 0.00000 0.00000 -3.00543 D8 0.00667 0.00000 0.00000 0.00001 0.00001 0.00668 D9 3.08190 0.00000 0.00000 -0.00002 -0.00002 3.08188 D10 -0.00844 0.00000 0.00000 -0.00001 -0.00001 -0.00845 D11 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D12 -3.07602 0.00000 0.00000 0.00002 0.00002 -3.07600 D13 0.06940 0.00000 0.00000 0.00004 0.00004 0.06944 D14 -1.60700 0.00000 -0.00001 0.00001 0.00000 -1.60700 D15 2.53411 0.00000 -0.00001 0.00000 -0.00001 2.53410 D16 0.48831 0.00000 -0.00001 0.00000 -0.00001 0.48831 D17 1.45347 0.00000 -0.00001 -0.00003 -0.00004 1.45344 D18 -0.68860 0.00000 -0.00001 -0.00003 -0.00004 -0.68864 D19 -2.73439 0.00000 -0.00001 -0.00003 -0.00004 -2.73444 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13176 0.00000 0.00000 0.00000 -0.00001 3.13176 D22 -0.00182 0.00000 0.00000 -0.00001 0.00000 -0.00182 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00606 0.00000 0.00000 0.00001 0.00001 0.00607 D25 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D26 -0.00733 0.00000 0.00000 -0.00001 -0.00001 -0.00734 D27 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D28 0.01421 0.00000 0.00000 0.00002 0.00002 0.01423 D29 -3.13896 0.00000 0.00000 0.00001 0.00001 -3.13895 D30 0.92560 0.00000 0.00000 -0.00004 -0.00004 0.92556 D31 3.05053 0.00000 0.00000 -0.00004 -0.00004 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2.03798 0.00000 0.00000 0.00000 0.00000 2.03797 D51 -1.06741 0.00000 0.00000 0.00001 0.00001 -1.06740 D52 -2.13561 0.00000 0.00000 0.00000 0.00000 -2.13561 D53 1.04219 0.00000 0.00000 0.00001 0.00001 1.04220 D54 1.00220 0.00000 0.00000 -0.00003 -0.00003 1.00217 D55 3.10025 0.00000 0.00000 -0.00003 -0.00003 3.10022 D56 -1.08982 0.00000 0.00000 -0.00003 -0.00003 -1.08984 D57 -1.13642 0.00000 0.00000 -0.00002 -0.00002 -1.13644 D58 0.96164 0.00000 0.00000 -0.00002 -0.00002 0.96161 D59 3.05476 0.00000 0.00000 -0.00002 -0.00002 3.05473 D60 3.07976 0.00000 0.00000 -0.00002 -0.00002 3.07974 D61 -1.10537 0.00000 0.00000 -0.00002 -0.00002 -1.10539 D62 0.98775 0.00000 0.00000 -0.00002 -0.00002 0.98773 D63 2.36328 0.00000 0.00001 0.00003 0.00003 2.36331 D64 -0.79132 0.00000 0.00001 0.00001 0.00002 -0.79130 D65 -1.77248 0.00000 0.00001 0.00002 0.00003 -1.77245 D66 1.35611 0.00000 0.00001 0.00001 0.00001 1.35613 D67 0.30341 0.00000 0.00001 0.00002 0.00003 0.30344 D68 -2.85118 0.00000 0.00000 0.00001 0.00001 -2.85117 D69 -0.01440 0.00000 0.00000 -0.00002 -0.00002 -0.01441 D70 3.13977 0.00000 0.00000 -0.00001 0.00000 3.13976 D71 3.10201 0.00000 0.00000 -0.00001 -0.00001 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00001 -0.02700 D73 2.82942 0.00000 0.00001 -0.00003 -0.00002 2.82940 D74 -0.31146 0.00000 0.00000 -0.00002 -0.00002 -0.31148 D75 -0.32532 0.00000 0.00000 -0.00004 -0.00003 -0.32535 D76 2.81699 0.00000 0.00000 -0.00003 -0.00003 2.81696 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12943 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01287 D80 3.10810 0.00000 0.00000 -0.00001 -0.00001 3.10809 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13302 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00339 D83 0.00926 0.00000 0.00000 0.00001 0.00001 0.00927 D84 -3.13751 0.00000 0.00000 0.00001 0.00001 -3.13750 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00202 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 -0.00001 -0.00001 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00001 0.00001 0.00002 -3.10661 D102 0.02493 0.00000 0.00000 0.00001 0.00001 0.02494 D103 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 -0.00002 -0.00002 -0.02622 D106 3.10459 0.00000 -0.00001 -0.00001 -0.00002 3.10457 D107 -3.13262 0.00000 0.00000 -0.00001 -0.00001 -3.13263 D108 -0.00183 0.00000 0.00000 0.00000 -0.00001 -0.00184 D109 3.14068 0.00000 0.00000 -0.00001 -0.00001 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00001 0.00000 3.13232 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.453163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988527 7.925143 6.666754 2 9 0 -2.032109 10.800148 2.837343 3 9 0 2.387664 9.510115 -0.021427 4 8 0 1.075893 8.398718 4.442636 5 7 0 1.120305 11.153820 5.092977 6 7 0 2.125718 10.890936 5.957591 7 7 0 2.739786 12.499622 4.489708 8 7 0 -0.505172 7.357808 6.483461 9 7 0 3.779371 4.284807 11.994566 10 6 0 3.068347 11.722510 5.555659 11 6 0 1.508264 12.107727 4.225965 12 6 0 -0.107297 10.392705 5.135196 13 6 0 -0.066084 9.168031 4.179969 14 6 0 -1.360524 8.308939 4.362933 15 6 0 -1.357700 7.090951 3.428096 16 6 0 -1.491135 7.853086 5.792524 17 6 0 -2.205370 7.240683 8.035369 18 6 0 -0.886391 7.012512 7.763399 19 6 0 2.993054 4.750045 11.280859 20 6 0 0.113079 6.438032 8.683185 21 6 0 -0.104002 6.415795 10.065676 22 6 0 0.834670 5.860914 10.920538 23 6 0 2.016638 5.324492 10.398210 24 6 0 2.249155 5.351234 9.019353 25 6 0 1.301616 5.904923 8.172529 26 6 0 0.048602 9.657468 2.738920 27 6 0 1.174546 9.344541 1.979880 28 6 0 1.292241 9.826347 0.686073 29 6 0 0.322400 10.622752 0.099417 30 6 0 -0.806458 10.941922 0.845685 31 6 0 -0.921987 10.458221 2.137343 32 1 0 4.026133 11.775145 6.052993 33 1 0 0.868758 12.478469 3.437710 34 1 0 0.945575 7.984847 5.312608 35 1 0 -2.220488 8.939512 4.125047 36 1 0 -2.753217 7.027881 8.941042 37 1 0 -1.004588 6.851842 10.484425 38 1 0 0.662343 5.848918 11.990665 39 1 0 3.167263 4.937617 8.617979 40 1 0 1.476108 5.923216 7.103236 41 1 0 1.956066 8.733239 2.410542 42 1 0 0.450946 10.982969 -0.913987 43 1 0 -1.596963 11.561101 0.438651 44 1 0 -0.943564 11.046142 4.882680 45 1 0 -0.223738 10.055698 6.165859 46 1 0 -0.469854 6.482182 3.610059 47 1 0 -2.246595 6.478259 3.596319 48 1 0 -1.352139 7.411021 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883111 0.000000 3 F 8.726244 5.419516 0.000000 4 O 4.657304 4.243054 4.783702 0.000000 5 N 5.457438 3.892387 5.519519 2.831166 0.000000 6 N 5.954355 5.199204 6.141982 3.099737 1.351859 7 N 7.647153 5.328180 5.423235 4.425853 2.190396 8 N 2.553922 5.241700 7.437372 2.783564 4.357215 9 N 9.351047 12.652182 13.176676 9.014694 10.093855 10 C 7.234656 5.852747 6.038369 4.031908 2.081430 11 C 6.608524 4.021477 5.055815 3.740406 1.346165 12 C 4.090968 3.025069 5.796081 2.419827 1.445020 13 C 4.033552 2.886469 4.877462 1.401765 2.486857 14 C 2.846978 2.997427 5.891889 2.439373 3.844584 15 C 3.720803 3.816013 5.637315 2.943113 5.041749 16 C 1.735411 4.208434 7.182817 2.951194 4.266595 17 C 1.718990 6.302323 9.547683 5.001546 5.918650 18 C 2.540572 6.318614 8.806871 4.098730 5.320565 19 C 8.194543 11.539019 12.278699 7.984336 9.099748 20 C 3.987162 7.602878 9.506930 4.770069 6.011885 21 C 4.706515 8.671156 10.841258 6.078052 6.976786 22 C 6.080506 9.897095 11.638516 6.961455 7.877620 23 C 6.763049 10.175552 11.235031 6.767919 7.932841 24 C 6.292301 9.286395 9.952446 5.622281 7.096530 25 C 4.975337 7.971271 9.017640 4.492445 6.088303 26 C 5.258610 2.375871 3.621111 2.354235 2.988176 27 C 6.427493 3.624455 2.346124 2.639978 3.601084 28 C 7.596585 4.077690 1.341831 4.024512 4.605708 29 C 7.833853 3.615442 2.349017 4.937371 5.084715 30 C 6.909936 2.342866 3.606158 4.790531 4.668704 31 C 5.585932 1.356203 4.063617 3.680686 3.659315 32 H 8.025252 6.927721 6.686817 4.764182 3.122741 33 H 6.785142 3.404737 4.804563 4.206798 2.134919 34 H 4.161062 4.787427 5.732190 0.972175 3.181376 35 H 2.842376 2.270602 6.225263 3.355510 4.123220 36 H 2.456184 7.211459 10.626194 6.064399 6.843621 37 H 4.434254 8.667340 11.355471 6.574530 7.217334 38 H 6.781121 10.749793 12.675625 7.977797 8.713772 39 H 7.115219 9.737478 9.805857 5.812618 7.433495 40 H 4.912351 7.368167 8.028549 3.656101 5.614886 41 H 6.573991 4.512184 2.589264 2.239646 3.708526 42 H 8.868365 4.502384 2.591687 5.980161 6.046556 43 H 7.344787 2.553845 4.505049 5.759923 5.404828 44 H 4.135871 2.329989 6.124273 3.358675 2.077347 45 H 3.526219 3.860496 6.737921 2.721051 2.040440 46 H 4.215357 4.656453 5.524625 2.599158 5.152848 47 H 3.474407 4.393264 6.614877 3.929801 5.952887 48 H 4.613704 3.486301 4.917029 3.333155 5.240369 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436340 6.398676 0.000000 9 N 9.100581 11.175277 7.627118 0.000000 10 C 1.319702 1.359451 5.716771 9.863291 0.000000 11 C 2.204623 1.319010 5.631336 11.256428 2.085746 12 C 2.431239 3.600227 3.344656 9.973142 3.468412 13 C 3.306408 4.366731 2.962394 9.985055 4.271128 14 C 4.622070 5.864336 2.476473 10.042608 5.717513 15 C 5.742162 6.868051 3.183279 10.375372 6.750388 16 C 4.726247 6.417813 1.301852 8.886854 5.984766 17 C 6.033227 8.042556 2.304953 7.760772 7.351722 18 C 5.232199 7.346740 1.379420 6.863853 6.534381 19 C 8.173126 10.307270 6.484832 1.159361 9.022131 20 C 5.595349 7.824814 2.463130 5.389185 6.814744 21 C 6.471082 8.728775 3.725666 4.831388 7.652795 22 C 7.183228 9.437027 4.870680 3.508406 8.254062 23 C 7.121536 9.322866 5.081256 2.595482 8.092652 24 C 6.330712 8.476901 4.247753 3.511512 7.298041 25 C 5.517736 7.689054 2.868503 4.834461 6.619189 26 C 4.024387 4.287839 4.429073 11.333627 4.617063 27 C 4.372442 4.324783 5.201039 11.518679 4.693337 28 C 5.442145 4.869232 6.552411 12.836530 5.519316 29 C 6.135315 5.351734 7.218086 13.914553 6.206470 30 C 5.893373 5.318005 6.687388 13.771149 6.148763 31 C 4.906123 4.807236 5.354908 12.545065 5.404264 32 H 2.098214 2.150213 6.342783 9.563908 1.080493 33 H 3.232648 2.146600 6.114364 12.199490 3.145691 34 H 3.202201 4.927428 1.966912 8.146733 4.305270 35 H 5.104487 6.116509 3.317561 10.935900 6.145202 36 H 6.901317 8.940213 3.346978 7.715126 8.209200 37 H 6.826809 9.047342 4.063635 5.635287 8.037720 38 H 7.997587 10.237773 5.828305 3.487452 9.038653 39 H 6.603368 8.626081 4.888790 3.493162 7.444619 40 H 5.139332 7.188638 2.523419 5.649294 6.209833 41 H 4.155237 4.372961 4.953602 10.722244 4.479360 42 H 7.073324 6.061266 8.293262 14.918932 7.018121 43 H 6.690753 6.008267 7.443077 14.676123 6.926394 44 H 3.255766 3.979207 4.044564 10.890395 4.123809 45 H 2.502187 4.191028 2.731059 9.126987 3.740110 46 H 5.628943 6.876420 3.004065 9.653203 6.615531 47 H 6.645634 7.868860 3.484501 10.566648 7.719442 48 H 6.080928 6.860962 4.186629 11.334616 6.941950 11 12 13 14 15 11 C 0.000000 12 C 2.525478 0.000000 13 C 3.335041 1.553700 0.000000 14 C 4.762299 2.551284 1.564318 0.000000 15 C 5.832527 3.921642 2.558876 1.535390 0.000000 16 C 5.436219 2.965933 2.521941 1.506184 2.487805 17 C 7.210461 4.769503 4.811998 3.916851 4.686995 18 C 6.648987 4.352027 4.261471 3.669972 4.361552 19 C 10.301049 8.900616 8.905030 8.914991 9.277650 20 C 7.345665 5.317540 5.269151 4.933192 5.495949 21 C 8.312624 6.334466 6.497521 6.138739 6.788597 22 C 9.181160 7.409090 7.561987 7.335795 7.902921 23 C 9.185169 7.609021 7.601121 7.532378 7.942859 24 C 8.317192 6.786455 6.583913 6.592424 6.877367 25 C 7.354784 5.599162 5.334699 5.232524 5.566710 26 C 3.216470 2.511377 1.526212 2.538028 3.006602 27 C 3.576515 3.563396 2.531939 3.630151 3.686227 28 C 4.216894 4.698315 3.806014 4.781108 4.692896 29 C 4.543107 5.059312 4.349488 5.134544 5.135802 30 C 4.259499 4.380681 3.848674 4.428388 4.669335 31 C 3.604071 3.107271 2.563101 3.124897 3.632409 32 H 3.128627 4.454069 5.201105 6.624724 7.603775 33 H 1.080631 2.860866 3.519073 4.817751 5.829456 34 H 4.300645 2.633969 1.925162 2.514958 3.107332 35 H 4.894013 2.756402 2.167186 1.092588 2.155764 36 H 8.136154 5.727774 5.871009 4.953765 5.687180 37 H 8.550268 6.477430 6.781717 6.302578 7.069203 38 H 10.008938 8.260497 8.517869 8.265954 8.884864 39 H 8.570445 7.253310 6.931584 7.069093 7.214361 40 H 6.821136 5.133876 4.631702 4.609492 4.785469 41 H 3.857908 3.799346 2.721949 3.871903 3.835826 42 H 5.366759 6.103496 5.432284 6.186901 6.105136 43 H 4.927979 5.063772 4.697641 5.102200 5.382960 44 H 2.751308 1.090911 2.188852 2.817140 4.234484 45 H 3.312679 1.090595 2.180955 2.755720 4.191770 46 H 5.994918 4.213037 2.775178 2.167292 1.091779 47 H 6.796052 4.718859 3.511432 2.173524 1.092623 48 H 5.799546 4.243885 2.822667 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.226349 1.365920 0.000000 19 C 7.736836 6.615142 5.704505 0.000000 20 C 3.596082 2.537543 1.474779 4.229830 0.000000 21 C 4.716966 3.036171 2.503733 3.720638 1.399607 22 C 5.972826 4.412461 3.775679 2.454074 2.420641 23 C 6.317484 5.203860 4.268397 1.436122 2.793710 24 C 5.537279 4.937716 3.764162 2.455448 2.420116 25 C 4.154422 3.755266 2.486265 3.722421 1.399141 26 C 3.866663 6.242885 5.754597 10.281893 6.760415 27 C 4.885341 7.247000 6.567718 10.532074 7.383009 28 C 6.141400 8.539971 7.921657 11.870599 8.764982 29 C 6.585699 8.989291 8.557548 12.909134 9.551795 30 C 5.872045 8.206563 7.956219 12.714893 9.086087 31 C 4.524490 6.840054 6.597476 11.467986 7.751215 32 H 6.774263 7.957561 7.052733 8.817588 7.121424 33 H 5.701615 7.617292 7.188102 11.214105 8.035729 34 H 2.487014 4.230327 3.210593 7.090566 3.800852 35 H 2.119612 4.263433 4.327904 9.794810 5.699085 36 H 3.490986 1.079660 2.207288 6.609305 2.937697 37 H 4.822153 2.755168 2.728327 4.586175 2.159834 38 H 6.860839 5.079878 4.649979 2.672744 3.404140 39 H 6.179306 5.874414 4.633314 2.675157 3.403459 40 H 3.774506 4.019686 2.683986 4.596738 2.149215 41 H 4.908734 7.154296 6.300281 9.778738 6.928970 42 H 7.651479 10.057419 9.635872 13.929319 10.624327 43 H 6.513411 8.760495 8.651387 13.601919 9.856085 44 H 3.365006 5.100306 4.957014 9.801760 6.065890 45 H 2.568497 3.917428 3.500318 8.041202 4.420168 46 H 2.772281 4.813596 4.207729 8.592625 5.106698 47 H 2.698923 4.504238 4.415896 9.460064 5.607664 48 H 3.440134 5.718207 5.414464 10.252812 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786652 2.423849 1.398579 0.000000 25 C 2.412625 2.787746 2.408695 1.386187 0.000000 26 C 8.013307 9.053761 9.017348 7.926533 6.721290 27 C 8.694386 9.601382 9.366867 8.164280 7.084915 28 C 10.077615 10.985368 10.729262 9.507149 8.451313 29 C 10.826201 11.833604 11.705005 10.538812 9.401698 30 C 10.295023 11.402307 11.435739 10.363465 9.137723 31 C 8.936933 10.068048 10.160345 9.137808 7.880381 32 H 7.866529 8.297985 8.033050 7.295448 6.809914 33 H 9.035055 9.989289 10.047167 9.157386 8.112791 34 H 5.114214 5.997688 5.838493 4.730243 3.554152 35 H 6.792623 8.061666 8.388932 7.537087 6.164094 36 H 2.942412 4.260651 5.270331 5.276458 4.277069 37 H 1.084686 2.134245 3.386450 3.871060 3.400014 38 H 2.148073 1.083980 2.155239 3.405049 3.871688 39 H 3.870660 3.405179 2.154723 1.084021 2.148195 40 H 3.393440 3.871320 3.392270 2.143892 1.083592 41 H 8.259268 9.051398 8.684818 7.429687 6.451990 42 H 11.904623 12.901111 12.745020 11.559465 10.443896 43 H 11.017382 12.176818 12.294153 11.268696 10.010343 44 H 7.000602 8.155025 8.480634 7.729004 6.503543 45 H 5.335898 6.428329 6.731745 6.032380 4.856167 46 H 6.466316 7.451903 7.321330 6.158938 4.928231 47 H 6.815217 7.969912 8.109997 7.133811 5.818953 48 H 7.846044 8.947727 8.940578 7.825814 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428192 1.385286 0.000000 30 C 2.442394 2.786109 2.382126 1.390362 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384086 32 H 5.593602 5.534404 6.330546 7.105682 7.152919 33 H 3.019770 3.469910 3.845074 3.858289 3.447596 34 H 3.197826 3.606699 4.991606 5.875735 5.636250 35 H 2.754193 4.036341 4.995227 5.050275 4.094306 36 H 7.295974 8.321780 9.609457 10.027805 9.200239 37 H 8.305034 9.126307 10.494323 11.127851 10.472503 38 H 10.023798 10.615911 12.000439 12.818223 12.341258 39 H 8.158821 8.213176 9.504237 10.629200 10.594842 40 H 5.918586 6.168077 7.513203 8.512941 8.339931 41 H 2.144866 1.081634 2.146938 3.403002 3.867634 42 H 3.906733 3.403308 2.146100 1.083174 2.163145 43 H 3.409243 3.869081 3.379066 2.163223 1.083493 44 H 2.740167 3.975938 4.908995 4.966038 4.040666 45 H 3.460731 4.470275 5.690242 6.117314 5.424869 46 H 3.333185 3.681662 4.778924 5.486037 5.257789 47 H 4.013781 4.746858 5.674733 6.000407 5.437303 48 H 2.671096 3.207140 3.963412 4.282225 3.889814 31 32 33 34 35 31 C 0.000000 32 H 6.445967 0.000000 33 H 2.996519 4.159734 0.000000 34 H 4.437080 4.940077 4.869680 0.000000 35 H 2.818431 7.125873 4.747641 3.513637 0.000000 36 H 7.836515 8.765667 8.550689 5.269002 5.208833 37 H 9.093216 8.317732 9.210025 5.642210 6.802828 38 H 10.992895 9.038319 10.823428 7.017041 8.929190 39 H 9.444452 7.353135 9.433067 5.014676 8.076475 40 H 7.139833 6.469212 7.535004 2.781750 5.624275 41 H 3.366510 5.177434 4.032872 3.162779 4.519478 42 H 3.386874 7.870725 4.620428 6.928483 6.058394 43 H 2.134827 7.948953 3.989448 6.558166 4.566292 44 H 2.807667 5.157418 2.724703 3.622874 2.577292 45 H 4.108347 4.585917 3.808696 2.526609 3.065582 46 H 4.264060 7.361880 6.146303 2.675839 3.060784 47 H 4.441092 8.569677 6.762626 3.924973 2.517539 48 H 3.087260 7.838034 5.632252 3.766566 2.474359 36 37 38 39 40 36 H 0.000000 37 H 2.338957 0.000000 38 H 4.728235 2.460340 0.000000 39 H 6.286943 4.955020 4.298850 0.000000 40 H 4.741836 4.295188 4.955270 2.475047 0.000000 41 H 8.230007 8.802995 10.088201 7.376043 5.490716 42 H 11.091933 12.211003 13.890040 11.609609 9.535613 43 H 9.704517 11.110608 13.083674 11.552912 9.254523 44 H 5.990958 6.998245 8.950617 8.256236 6.085232 45 H 4.823648 5.433640 7.239510 6.611091 4.565693 46 H 5.825025 6.905034 8.480416 6.379150 4.037510 47 H 5.396742 7.009148 8.906348 7.543242 5.144420 48 H 6.716248 8.127393 9.939379 8.087546 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457447 5.962381 4.521228 0.000000 45 H 4.539035 7.172115 6.078889 1.773606 0.000000 46 H 3.520111 6.447631 6.092915 4.761690 4.400306 47 H 4.914607 6.921849 6.018984 4.921196 4.846912 48 H 3.562751 5.185071 4.589824 4.430093 4.751000 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329283 0.0729440 0.0654507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6009047765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5584548099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000046 -0.000007 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001495 -0.000000669 0.000000871 2 9 0.000001240 0.000000958 -0.000000012 3 9 0.000000340 0.000000551 -0.000000548 4 8 -0.000000674 -0.000000057 -0.000001123 5 7 0.000003414 0.000000370 -0.000000624 6 7 0.000000098 -0.000000536 0.000000418 7 7 -0.000000491 -0.000000846 0.000000192 8 7 0.000000068 0.000001088 0.000000810 9 7 -0.000001302 -0.000000644 -0.000001497 10 6 0.000000028 -0.000000718 0.000001291 11 6 -0.000001399 0.000000570 0.000001481 12 6 0.000000560 -0.000000097 0.000000644 13 6 0.000000375 0.000000093 0.000000410 14 6 0.000001447 -0.000000300 0.000000317 15 6 -0.000000621 0.000001553 0.000000088 16 6 -0.000000702 0.000000533 -0.000003069 17 6 -0.000000987 0.000000623 0.000001732 18 6 -0.000001792 -0.000001703 0.000000096 19 6 0.000001484 -0.000003617 -0.000000569 20 6 -0.000000803 -0.000000277 0.000001456 21 6 0.000000129 -0.000001230 -0.000000387 22 6 -0.000000893 -0.000000882 -0.000001751 23 6 -0.000000589 -0.000000353 -0.000001148 24 6 0.000000060 -0.000000855 -0.000000671 25 6 0.000000915 -0.000001378 0.000000133 26 6 0.000000086 0.000001011 -0.000001004 27 6 0.000000369 0.000000864 0.000000071 28 6 -0.000000518 0.000000768 0.000001531 29 6 0.000000084 0.000001365 -0.000000164 30 6 -0.000000374 0.000000973 0.000001831 31 6 -0.000001064 0.000000953 0.000000461 32 1 0.000000801 -0.000000700 0.000000689 33 1 0.000000448 0.000000054 0.000000568 34 1 -0.000000804 0.000000105 -0.000000218 35 1 0.000000330 0.000000924 0.000000278 36 1 0.000000722 -0.000000094 -0.000000893 37 1 0.000000135 -0.000001021 -0.000000235 38 1 -0.000000066 -0.000001395 -0.000000441 39 1 -0.000000148 -0.000001289 -0.000000981 40 1 0.000000124 -0.000000736 -0.000001759 41 1 -0.000000302 0.000000723 -0.000000068 42 1 0.000000010 0.000001417 0.000000196 43 1 0.000000096 0.000001230 0.000000739 44 1 -0.000000629 0.000000326 0.000000664 45 1 0.000000001 0.000000288 0.000001089 46 1 -0.000000030 0.000000373 -0.000000214 47 1 -0.000000442 0.000000838 -0.000000247 48 1 -0.000000230 0.000000846 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 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 0.000002423 RMS 0.000000536 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 DE= 1.02D-10 DEPred=-2.45D-11 R=-4.15D+00 Trust test=-4.15D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00024 0.00141 0.00204 0.00325 Eigenvalues --- 0.00498 0.00681 0.00808 0.01174 0.01259 Eigenvalues --- 0.01304 0.01479 0.01603 0.01692 0.01817 Eigenvalues --- 0.01978 0.02026 0.02102 0.02132 0.02159 Eigenvalues --- 0.02166 0.02191 0.02203 0.02224 0.02233 Eigenvalues --- 0.02267 0.02322 0.02373 0.02423 0.02527 Eigenvalues --- 0.02553 0.02707 0.03291 0.03967 0.04136 Eigenvalues --- 0.04457 0.04725 0.04887 0.05250 0.05453 Eigenvalues --- 0.05616 0.05699 0.06075 0.06279 0.06826 Eigenvalues --- 0.07437 0.07968 0.08285 0.08932 0.10028 Eigenvalues --- 0.11449 0.12250 0.13351 0.14022 0.14655 Eigenvalues --- 0.14934 0.15326 0.15658 0.15744 0.15837 Eigenvalues --- 0.15950 0.16013 0.16050 0.16075 0.16547 Eigenvalues --- 0.17263 0.17890 0.18076 0.18835 0.19231 Eigenvalues --- 0.19492 0.20686 0.21695 0.22037 0.22443 Eigenvalues --- 0.22863 0.23172 0.23474 0.23995 0.24228 Eigenvalues --- 0.24408 0.24825 0.24875 0.25550 0.26151 Eigenvalues --- 0.27325 0.28977 0.29322 0.29994 0.30781 Eigenvalues --- 0.31631 0.32527 0.32672 0.33727 0.34158 Eigenvalues --- 0.34420 0.34574 0.34589 0.34798 0.35160 Eigenvalues --- 0.35322 0.35443 0.35494 0.35527 0.35561 Eigenvalues --- 0.35673 0.35875 0.36051 0.36398 0.36926 Eigenvalues --- 0.38015 0.38321 0.39186 0.40834 0.41740 Eigenvalues --- 0.42017 0.42790 0.43423 0.43646 0.44742 Eigenvalues --- 0.45255 0.45983 0.46425 0.47320 0.47770 Eigenvalues --- 0.48349 0.48570 0.49274 0.49867 0.50561 Eigenvalues --- 0.51253 0.52110 0.53329 0.55032 0.59796 Eigenvalues --- 0.62417 0.65377 1.26656 Eigenvalue 1 is 2.05D-06 Eigenvector: D76 D13 D14 D15 D16 1 -0.25478 0.24867 0.23539 0.22406 0.22173 D65 D81 D63 D67 D77 1 -0.19547 0.18830 -0.18658 -0.18345 -0.17593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 98 97 96 95 94 RFO step: Lambda=-1.39410165D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05597 0.76706 0.07196 0.05366 0.05135 Iteration 1 RMS(Cart)= 0.00005844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00002 0.00002 3.27947 R2 3.24842 0.00000 0.00000 -0.00002 -0.00002 3.24840 R3 2.56285 0.00000 0.00000 0.00001 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00001 2.53570 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64894 R6 1.83714 0.00000 0.00000 -0.00001 -0.00001 1.83713 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 -0.00001 -0.00001 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00002 0.00002 2.49259 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00002 0.00002 2.60675 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 -0.00001 0.00000 2.04183 R17 2.04210 0.00000 0.00000 0.00001 0.00001 2.04211 R18 2.93607 0.00000 0.00000 -0.00002 -0.00002 2.93604 R19 2.06152 0.00000 0.00000 0.00001 0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95613 0.00000 -0.00001 0.00002 0.00002 2.95615 R22 2.88412 0.00000 0.00000 -0.00001 0.00000 2.88412 R23 2.90147 0.00000 0.00000 -0.00001 -0.00001 2.90145 R24 2.84628 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 -0.00001 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 -0.00001 -0.00001 2.64486 R34 2.64399 0.00000 0.00000 0.00000 0.00001 2.64400 R35 2.61834 0.00000 0.00000 0.00001 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00002 -0.00002 2.64399 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 -0.00001 -0.00001 2.61842 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00001 1.56224 A2 1.86724 0.00000 0.00000 -0.00002 -0.00002 1.86722 A3 1.91281 0.00000 0.00000 -0.00001 0.00000 1.91280 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 -0.00001 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 -0.00001 -0.00001 1.78502 A8 1.95885 0.00000 0.00000 -0.00002 -0.00002 1.95883 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00002 0.00002 2.12196 A11 2.14994 0.00000 0.00000 -0.00001 -0.00001 2.14992 A12 1.92926 0.00000 0.00000 0.00001 0.00001 1.92926 A13 2.14404 0.00000 0.00000 0.00001 0.00001 2.14406 A14 2.20988 0.00000 0.00000 -0.00002 -0.00002 2.20986 A15 1.95484 0.00000 0.00000 0.00001 0.00001 1.95485 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85571 0.00000 0.00000 0.00000 0.00001 1.85572 A18 1.92854 0.00000 0.00000 0.00000 -0.00001 1.92853 A19 1.91801 0.00000 0.00001 -0.00001 -0.00001 1.91801 A20 1.89864 0.00000 0.00000 0.00000 -0.00001 1.89863 A21 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0.00137 D123 -0.00868 0.00000 -0.00001 0.00002 0.00002 -0.00867 D124 -3.13967 0.00000 0.00000 0.00005 0.00005 -3.13962 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.791788D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925188 6.666762 2 9 0 -2.032101 10.800169 2.837374 3 9 0 2.387572 9.510049 -0.021515 4 8 0 1.075939 8.398750 4.442604 5 7 0 1.120333 11.153829 5.092972 6 7 0 2.125764 10.890979 5.957570 7 7 0 2.739767 12.499699 4.489699 8 7 0 -0.505153 7.357793 6.483475 9 7 0 3.779348 4.284859 11.994590 10 6 0 3.068365 11.722579 5.555640 11 6 0 1.508236 12.107778 4.225989 12 6 0 -0.107251 10.392691 5.135205 13 6 0 -0.066047 9.168048 4.179960 14 6 0 -1.360472 8.308919 4.362933 15 6 0 -1.357605 7.090919 3.428122 16 6 0 -1.491107 7.853074 5.792528 17 6 0 -2.205375 7.240747 8.035388 18 6 0 -0.886410 7.012515 7.763418 19 6 0 2.993015 4.750038 11.280865 20 6 0 0.113049 6.438010 8.683203 21 6 0 -0.104040 6.415758 10.065685 22 6 0 0.834628 5.860860 10.920544 23 6 0 2.016590 5.324454 10.398213 24 6 0 2.249114 5.351192 9.019360 25 6 0 1.301576 5.904878 8.172537 26 6 0 0.048613 9.657489 2.738913 27 6 0 1.174524 9.344541 1.979836 28 6 0 1.292180 9.826321 0.686021 29 6 0 0.322341 10.622748 0.099388 30 6 0 -0.806492 10.941936 0.845690 31 6 0 -0.921996 10.458227 2.137351 32 1 0 4.026162 11.775239 6.052948 33 1 0 0.868711 12.478527 3.437744 34 1 0 0.945623 7.984885 5.312572 35 1 0 -2.220445 8.939463 4.125011 36 1 0 -2.753209 7.027990 8.941078 37 1 0 -1.004628 6.851805 10.484430 38 1 0 0.662304 5.848853 11.990669 39 1 0 3.167217 4.937565 8.617989 40 1 0 1.476056 5.923168 7.103239 41 1 0 1.956049 8.733237 2.410478 42 1 0 0.450874 10.982978 -0.914014 43 1 0 -1.596995 11.561142 0.438689 44 1 0 -0.943546 11.046114 4.882725 45 1 0 -0.223664 10.055655 6.165860 46 1 0 -0.469769 6.482150 3.610138 47 1 0 -2.246509 6.478234 3.596317 48 1 0 -1.351996 7.410966 2.383764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883077 0.000000 3 F 8.726227 5.419517 0.000000 4 O 4.657342 4.243052 4.783694 0.000000 5 N 5.457424 3.892382 5.519591 2.831150 0.000000 6 N 5.954377 5.199203 6.142065 3.099751 1.351855 7 N 7.647147 5.328162 5.423385 4.425871 2.190405 8 N 2.553931 5.241715 7.437403 2.783631 4.357246 9 N 9.351020 12.652147 13.176738 9.014711 10.093832 10 C 7.234669 5.852740 6.038495 4.031929 2.081434 11 C 6.608487 4.021452 5.055959 3.740413 1.346160 12 C 4.090949 3.025081 5.796116 2.419801 1.445017 13 C 4.033564 2.886473 4.877459 1.401760 2.486848 14 C 2.846992 2.997456 5.891853 2.439368 3.844589 15 C 3.720837 3.816080 5.637246 2.943082 5.041739 16 C 1.735420 4.208441 7.182814 2.951234 4.266612 17 C 1.718979 6.302290 9.547700 5.001608 5.918645 18 C 2.540557 6.318611 8.806919 4.098813 5.320600 19 C 8.194516 11.538995 12.278764 7.984365 9.099752 20 C 3.987149 7.602882 9.506997 4.770151 6.011932 21 C 4.706505 8.671157 10.841327 6.078128 6.976839 22 C 6.080497 9.897097 11.638593 6.961524 7.877673 23 C 6.763025 10.175541 11.235104 6.767968 7.932873 24 C 6.292282 9.286393 9.952521 5.622334 7.096567 25 C 4.975319 7.971276 9.017712 4.492517 6.088354 26 C 5.258607 2.375875 3.621109 2.354228 2.988179 27 C 6.427491 3.624454 2.346121 2.639975 3.601121 28 C 7.596567 4.077689 1.341834 4.024505 4.605760 29 C 7.833832 3.615445 2.349020 4.937368 5.084753 30 C 6.909908 2.342866 3.606160 4.790525 4.668721 31 C 5.585902 1.356204 4.063617 3.680677 3.659325 32 H 8.025285 6.927714 6.686939 4.764210 3.122746 33 H 6.785098 3.404708 4.804713 4.206812 2.134928 34 H 4.161100 4.787408 5.732175 0.972168 3.181345 35 H 2.842388 2.270619 6.225196 3.355501 4.123247 36 H 2.456184 7.211417 10.626209 6.064456 6.843595 37 H 4.434242 8.667338 11.355535 6.574607 7.217388 38 H 6.781117 10.749798 12.675704 7.977866 8.713827 39 H 7.115200 9.737481 9.805941 5.812666 7.433534 40 H 4.912321 7.368169 8.028618 3.656170 5.614938 41 H 6.574002 4.512182 2.589255 2.239645 3.708565 42 H 8.868346 4.502387 2.591693 5.980159 6.046589 43 H 7.344750 2.553837 4.505058 5.759916 5.404824 44 H 4.135797 2.330000 6.124329 3.358654 2.077355 45 H 3.526207 3.860513 6.737940 2.721013 2.040441 46 H 4.215368 4.656537 5.524625 2.599147 5.152844 47 H 3.474459 4.393300 6.614780 3.929789 5.952880 48 H 4.613746 3.486402 4.916898 3.333078 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436407 6.398739 0.000000 9 N 9.100592 11.175317 7.627074 0.000000 10 C 1.319698 1.359457 5.716841 9.863329 0.000000 11 C 2.204612 1.319020 5.631371 11.256428 2.085750 12 C 2.431240 3.600232 3.344663 9.973085 3.468415 13 C 3.306421 4.366742 2.962435 9.985041 4.271143 14 C 4.622093 5.864357 2.476471 10.042559 5.717537 15 C 5.742161 6.868065 3.183249 10.375289 6.750394 16 C 4.726295 6.417849 1.301851 8.886812 5.984812 17 C 6.033265 8.042569 2.304970 7.760764 7.351755 18 C 5.232281 7.346808 1.379430 6.863834 6.534465 19 C 8.173172 10.307343 6.484791 1.159360 9.022206 20 C 5.595447 7.824909 2.463123 5.389165 6.814852 21 C 6.471185 8.728871 3.725661 4.831367 7.652908 22 C 7.183330 9.437134 4.870667 3.508380 8.254182 23 C 7.121617 9.322964 5.081223 2.595476 8.092758 24 C 6.330799 8.477012 4.247722 3.511507 7.298158 25 C 5.517840 7.689171 2.868477 4.834450 6.619315 26 C 4.024402 4.287858 4.429109 11.333627 4.617083 27 C 4.372493 4.324861 5.201082 11.518715 4.693408 28 C 5.442204 4.869336 6.552444 12.836571 5.519404 29 C 6.135354 5.351797 7.218119 13.914581 6.206526 30 C 5.893389 5.318025 6.687414 13.771150 6.148785 31 C 4.906138 4.807251 5.354927 12.545050 5.404283 32 H 2.098219 2.150209 6.342870 9.563986 1.080491 33 H 3.232649 2.146605 6.114401 12.199493 3.145699 34 H 3.202208 4.927436 1.966980 8.146751 4.305285 35 H 5.104530 6.116534 3.317569 10.935865 6.145238 36 H 6.901332 8.940199 3.346989 7.715116 8.209207 37 H 6.826913 9.047431 4.063636 5.635266 8.037828 38 H 7.997689 10.237879 5.828297 3.487415 9.038771 39 H 6.603453 8.626203 4.888758 3.493160 7.444741 40 H 5.139438 7.188764 2.523380 5.649294 6.209967 41 H 4.155299 4.373055 4.953652 10.722299 4.479448 42 H 7.073357 6.061319 8.293298 14.918968 7.018169 43 H 6.690747 6.008251 7.443097 14.676110 6.926387 44 H 3.255768 3.979218 4.044540 10.890313 4.123815 45 H 2.502191 4.191037 2.731040 9.126899 3.740115 46 H 5.628943 6.876456 3.004008 9.653089 6.615548 47 H 6.645645 7.868870 3.484483 10.566591 7.719455 48 H 6.080903 6.860954 4.186598 11.334514 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525469 0.000000 13 C 3.335041 1.553687 0.000000 14 C 4.762308 2.551289 1.564327 0.000000 15 C 5.832539 3.921635 2.558876 1.535384 0.000000 16 C 5.436231 2.965938 2.521969 1.506188 2.487794 17 C 7.210438 4.769480 4.812020 3.916858 4.687010 18 C 6.649018 4.352032 4.261513 3.669973 4.361532 19 C 10.301076 8.900579 8.905027 8.914946 9.277563 20 C 7.345718 5.317549 5.269191 4.933183 5.495906 21 C 8.312675 6.334480 6.497561 6.138734 6.788557 22 C 9.181219 7.409100 7.562021 7.335783 7.902867 23 C 9.185219 7.609006 7.601135 7.532342 7.942780 24 C 8.317257 6.786444 6.583931 6.592387 6.877282 25 C 7.354856 5.599165 5.334729 5.232494 5.566633 26 C 3.216491 2.511381 1.526210 2.538031 3.006616 27 C 3.576597 3.563414 2.531938 3.630134 3.686193 28 C 4.217002 4.698343 3.806011 4.781083 4.692857 29 C 4.543182 5.059341 4.349490 5.134538 5.135806 30 C 4.259528 4.380702 3.848675 4.428394 4.669370 31 C 3.604089 3.107287 2.563096 3.124900 3.632439 32 H 3.128627 4.454075 5.201125 6.624753 7.603782 33 H 1.080638 2.860872 3.519081 4.817766 5.829485 34 H 4.300633 2.633920 1.925139 2.514933 3.107279 35 H 4.894025 2.756439 2.167188 1.092588 2.155751 36 H 8.136106 5.727738 5.871025 4.953777 5.687209 37 H 8.550311 6.477451 6.781759 6.302582 7.069176 38 H 10.008996 8.260512 8.517906 8.265949 8.884817 39 H 8.570521 7.253298 6.931600 7.069052 7.214268 40 H 6.821217 5.133874 4.631726 4.609445 4.785369 41 H 3.857997 3.799359 2.721947 3.871877 3.835767 42 H 5.366826 6.103523 5.432288 6.186900 6.105151 43 H 4.927972 5.063781 4.697639 5.102214 5.383021 44 H 2.751303 1.090916 2.188838 2.817135 4.234487 45 H 3.312670 1.090593 2.180937 2.755715 4.191741 46 H 5.994953 4.213025 2.775200 2.167287 1.091779 47 H 6.796054 4.718853 3.511431 2.173514 1.092622 48 H 5.799548 4.243878 2.822644 2.173361 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226344 1.365916 0.000000 19 C 7.736797 6.615134 5.704486 0.000000 20 C 3.596071 2.537545 1.474780 4.229811 0.000000 21 C 4.716959 3.036169 2.503728 3.720622 1.399599 22 C 5.972814 4.412462 3.775675 2.454056 2.420634 23 C 6.317452 5.203855 4.268384 1.436117 2.793696 24 C 5.537248 4.937721 3.764159 2.455439 2.420114 25 C 4.154394 3.755271 2.486266 3.722408 1.399145 26 C 3.866680 6.242896 5.754634 10.281903 6.760457 27 C 4.885354 7.247025 6.567771 10.532118 7.383074 28 C 6.141401 8.539981 7.921699 11.870645 8.765040 29 C 6.585706 8.989292 8.557582 12.909169 9.551843 30 C 5.872050 8.206548 7.956237 12.714902 9.086116 31 C 4.524492 6.840035 6.597487 11.467980 7.751235 32 H 6.774323 7.957621 7.052844 8.817707 7.121566 33 H 5.701628 7.617261 7.188129 11.214132 8.035777 34 H 2.487044 4.230396 3.210684 7.090597 3.800941 35 H 2.119620 4.263439 4.327909 9.794779 5.699086 36 H 3.490993 1.079658 2.207275 6.609293 2.937688 37 H 4.822152 2.755154 2.728316 4.586162 2.159826 38 H 6.860833 5.079882 4.649975 2.672720 3.404133 39 H 6.179273 5.874420 4.633314 2.675149 3.403459 40 H 3.774462 4.019683 2.683982 4.596733 2.149218 41 H 4.908751 7.154340 6.300351 9.778800 6.929054 42 H 7.651490 10.057422 9.635909 13.929360 10.624379 43 H 6.513415 8.760467 8.651393 13.601915 9.856102 44 H 3.364976 5.100227 4.956973 9.801697 6.065859 45 H 2.568492 3.917400 3.500304 8.041136 4.420152 46 H 2.772254 4.813588 4.207685 8.592504 5.106624 47 H 2.698918 4.504272 4.415887 9.459997 5.607632 48 H 3.440128 5.718224 5.414445 10.252710 6.540331 21 22 23 24 25 21 C 0.000000 22 C 1.385566 0.000000 23 C 2.408026 1.399141 0.000000 24 C 2.786652 2.423847 1.398577 0.000000 25 C 2.412626 2.787745 2.408687 1.386184 0.000000 26 C 8.013346 9.053800 9.017372 7.926564 6.721330 27 C 8.694449 9.601448 9.366923 8.164342 7.084982 28 C 10.077672 10.985431 10.729317 9.507210 8.451374 29 C 10.826247 11.833656 11.705049 10.538864 9.401751 30 C 10.295049 11.402337 11.435759 10.363495 9.137756 31 C 8.936950 10.068067 10.160352 9.137822 7.880401 32 H 7.866680 8.298148 8.033202 7.295607 6.810078 33 H 9.035099 9.989343 10.047214 9.157448 8.112860 34 H 5.114297 5.997762 5.838545 4.730296 3.554227 35 H 6.792634 8.061671 8.388911 7.537062 6.164074 36 H 2.942391 4.260640 5.270319 5.276458 4.277069 37 H 1.084686 2.134252 3.386443 3.871061 3.400015 38 H 2.148075 1.083978 2.155227 3.405043 3.871685 39 H 3.870659 3.405173 2.154721 1.084020 2.148194 40 H 3.393440 3.871321 3.392269 2.143896 1.083593 41 H 8.259350 9.051483 8.684893 7.429767 6.452075 42 H 11.904672 12.901167 12.745071 11.559524 10.443955 43 H 11.017392 12.176833 12.294161 11.268715 10.010366 44 H 7.000574 8.154999 8.480590 7.728969 6.503517 45 H 5.335897 6.428321 6.731702 6.032335 4.856136 46 H 6.466239 7.451810 7.321216 6.158820 4.928122 47 H 6.815189 7.969871 8.109933 7.133739 5.818886 48 H 7.846002 8.947668 8.940486 7.825713 6.543671 26 27 28 29 30 26 C 0.000000 27 C 1.393488 0.000000 28 C 2.406103 1.385609 0.000000 29 C 2.823781 2.428191 1.385287 0.000000 30 C 2.442397 2.786105 2.382124 1.390364 0.000000 31 C 1.394683 2.379181 2.721808 2.393478 1.384090 32 H 5.593620 5.534471 6.330627 7.105729 7.152934 33 H 3.019798 3.469998 3.845192 3.858374 3.447631 34 H 3.197805 3.606687 4.991589 5.875720 5.636230 35 H 2.754170 4.036295 4.995168 5.050232 4.094277 36 H 7.295980 8.321802 9.609464 10.027800 9.200217 37 H 8.305072 9.126366 10.494375 11.127891 10.472523 38 H 10.023838 10.615978 12.000503 12.818276 12.341289 39 H 8.158855 8.213242 9.504305 10.629261 10.594879 40 H 5.918623 6.168142 7.513262 8.512992 8.339963 41 H 2.144859 1.081631 2.146930 3.402997 3.867627 42 H 3.906739 3.403309 2.146104 1.083176 2.163148 43 H 3.409244 3.869078 3.379069 2.163229 1.083494 44 H 2.740180 3.975969 4.909042 4.966087 4.040703 45 H 3.460728 4.470280 5.690256 6.117335 5.424886 46 H 3.333246 3.681693 4.778955 5.486105 5.257875 47 H 4.013774 4.746808 5.674665 6.000374 5.437300 48 H 2.671085 3.207050 3.963324 4.282209 3.889858 31 32 33 34 35 31 C 0.000000 32 H 6.445982 0.000000 33 H 2.996542 4.159736 0.000000 34 H 4.437054 4.940107 4.869673 0.000000 35 H 2.818405 7.125915 4.747651 3.513618 0.000000 36 H 7.836489 8.765702 8.550634 5.269066 5.208845 37 H 9.093230 8.317877 9.210059 5.642293 6.802848 38 H 10.992916 9.038480 10.823480 7.017114 8.929205 39 H 9.444471 7.353300 9.433143 5.014720 8.076444 40 H 7.139850 6.469381 7.535082 2.781821 5.624234 41 H 3.366501 5.177521 4.032961 3.162774 4.519430 42 H 3.386881 7.870763 4.620503 6.928471 6.058355 43 H 2.134830 7.948938 3.989439 6.558144 4.566274 44 H 2.807695 5.157426 2.724711 3.622823 2.577320 45 H 4.108359 4.585928 3.808701 2.526543 3.065630 46 H 4.264129 7.361895 6.146363 2.675785 3.060775 47 H 4.441087 8.569696 6.762636 3.924950 2.517507 48 H 3.087299 7.838007 5.632280 3.766477 2.474358 36 37 38 39 40 36 H 0.000000 37 H 2.338913 0.000000 38 H 4.728224 2.460352 0.000000 39 H 6.286947 4.955019 4.298838 0.000000 40 H 4.741832 4.295185 4.955269 2.475056 0.000000 41 H 8.230049 8.803073 10.088286 7.376127 5.490801 42 H 11.091930 12.211044 13.890097 11.609678 9.535671 43 H 9.704479 11.110611 13.083689 11.552940 9.254546 44 H 5.990862 6.998218 8.950595 8.256206 6.085206 45 H 4.823608 5.433656 7.239512 6.611041 4.565652 46 H 5.825028 6.904970 8.480327 6.379026 4.037382 47 H 5.396799 7.009132 8.906316 7.543161 5.144326 48 H 6.716281 8.127369 9.939327 8.087432 5.699550 41 42 43 44 45 41 H 0.000000 42 H 4.287089 0.000000 43 H 4.950668 2.521477 0.000000 44 H 4.457471 5.962430 4.521250 0.000000 45 H 4.539033 7.172136 6.078899 1.773605 0.000000 46 H 3.520109 6.447712 6.093019 4.761691 4.400252 47 H 4.914544 6.921826 6.019006 4.921186 4.846895 48 H 3.562622 5.185070 4.589913 4.430116 4.750974 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773420 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329283 0.0729432 0.0654506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5965690995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5541193314 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000093 -0.000002 0.000017 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3650 731. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 2265 855. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000377 0.000002983 -0.000006190 2 9 0.000002486 -0.000000170 0.000000416 3 9 -0.000001306 0.000001639 0.000000687 4 8 0.000002241 -0.000001937 -0.000002050 5 7 0.000002560 0.000006177 0.000001400 6 7 0.000001463 -0.000008592 0.000005846 7 7 -0.000010974 -0.000004872 0.000004814 8 7 -0.000008299 -0.000001867 0.000005768 9 7 0.000000512 -0.000003133 -0.000000211 10 6 -0.000001321 0.000004499 -0.000007047 11 6 0.000007641 0.000006563 -0.000009773 12 6 -0.000006705 0.000004117 0.000000982 13 6 -0.000001819 -0.000004630 -0.000000539 14 6 0.000000091 0.000002848 0.000000080 15 6 0.000000830 -0.000000092 -0.000001262 16 6 -0.000000379 0.000005147 -0.000003143 17 6 0.000001811 -0.000002441 0.000002951 18 6 0.000010297 0.000000594 -0.000003958 19 6 0.000002887 -0.000002857 0.000001238 20 6 -0.000000482 -0.000002227 -0.000003721 21 6 -0.000000455 -0.000001541 0.000003492 22 6 -0.000007095 0.000003780 -0.000000872 23 6 0.000004644 -0.000003423 -0.000002140 24 6 -0.000001402 -0.000001488 -0.000002956 25 6 -0.000001516 0.000001497 -0.000000524 26 6 -0.000004810 -0.000000101 -0.000001441 27 6 0.000000901 -0.000000452 0.000001964 28 6 0.000001880 0.000002520 -0.000003273 29 6 -0.000001269 0.000002251 0.000000821 30 6 0.000000037 0.000000133 0.000003208 31 6 -0.000001285 0.000006268 -0.000002041 32 1 0.000001341 -0.000001738 0.000002609 33 1 0.000002622 -0.000002806 0.000004994 34 1 0.000001680 -0.000003825 0.000004880 35 1 -0.000000515 0.000001771 0.000001479 36 1 -0.000001130 -0.000000705 -0.000001260 37 1 0.000000805 -0.000001184 0.000000571 38 1 -0.000000685 -0.000001288 0.000000915 39 1 0.000001002 -0.000001330 -0.000001366 40 1 0.000000412 -0.000000687 -0.000000144 41 1 0.000001384 -0.000000776 0.000000664 42 1 -0.000000455 0.000000225 0.000001065 43 1 0.000000926 -0.000000155 0.000000590 44 1 0.000002320 -0.000000076 0.000001720 45 1 0.000000372 0.000000401 0.000002664 46 1 -0.000000135 0.000000165 -0.000000636 47 1 -0.000001270 -0.000000117 -0.000000195 48 1 -0.000000217 0.000000930 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010974 RMS 0.000003205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010611 RMS 0.000001952 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 DE= 1.89D-09 DEPred=-2.79D-10 R=-6.76D+00 Trust test=-6.76D+00 RLast= 3.43D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00012 0.00143 0.00251 0.00340 Eigenvalues --- 0.00476 0.00787 0.01033 0.01063 0.01262 Eigenvalues --- 0.01443 0.01563 0.01679 0.01864 0.01936 Eigenvalues --- 0.02001 0.02101 0.02126 0.02152 0.02162 Eigenvalues --- 0.02179 0.02190 0.02213 0.02233 0.02244 Eigenvalues --- 0.02305 0.02328 0.02370 0.02453 0.02510 Eigenvalues --- 0.02526 0.02799 0.03371 0.04214 0.04368 Eigenvalues --- 0.04729 0.04966 0.05071 0.05333 0.05541 Eigenvalues --- 0.05611 0.05685 0.06373 0.06573 0.06800 Eigenvalues --- 0.07661 0.07876 0.08597 0.08958 0.11072 Eigenvalues --- 0.12611 0.13289 0.13715 0.14019 0.14740 Eigenvalues --- 0.14943 0.15329 0.15643 0.15737 0.15904 Eigenvalues --- 0.15971 0.16019 0.16057 0.16561 0.16872 Eigenvalues --- 0.17293 0.17613 0.18141 0.19181 0.19507 Eigenvalues --- 0.21040 0.21600 0.21666 0.22118 0.22439 Eigenvalues --- 0.22932 0.23228 0.23705 0.24002 0.24435 Eigenvalues --- 0.24605 0.24859 0.25502 0.25576 0.26599 Eigenvalues --- 0.28164 0.28577 0.29067 0.29907 0.30820 Eigenvalues --- 0.31166 0.32425 0.33354 0.33955 0.34104 Eigenvalues --- 0.34472 0.34556 0.34633 0.34842 0.35193 Eigenvalues --- 0.35278 0.35361 0.35494 0.35520 0.35640 Eigenvalues --- 0.35783 0.35965 0.36044 0.36197 0.36709 Eigenvalues --- 0.37418 0.38213 0.39159 0.40893 0.41769 Eigenvalues --- 0.42354 0.43139 0.43327 0.44217 0.45096 Eigenvalues --- 0.45173 0.45637 0.45971 0.47087 0.47730 Eigenvalues --- 0.48197 0.48607 0.49485 0.50212 0.50400 Eigenvalues --- 0.51387 0.52001 0.53491 0.55273 0.59446 Eigenvalues --- 0.62379 0.65817 1.26941 Eigenvalue 1 is 2.23D-06 Eigenvector: D76 D14 D15 D16 D13 1 -0.33189 0.25551 0.24275 0.24117 0.23659 D74 D75 D81 D77 D82 1 -0.22327 -0.20925 0.20391 -0.19096 0.16435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 99 98 97 96 95 RFO step: Lambda=-1.71850151D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01736 0.00127 0.55604 -0.05322 0.47855 Iteration 1 RMS(Cart)= 0.00008254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27947 0.00000 -0.00002 0.00000 -0.00001 3.27946 R2 3.24840 0.00001 0.00002 0.00000 0.00002 3.24842 R3 2.56285 0.00000 -0.00001 -0.00001 -0.00001 2.56284 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64894 0.00001 0.00001 0.00000 0.00001 2.64895 R6 1.83713 0.00001 0.00001 0.00001 0.00002 1.83715 R7 2.55464 0.00000 0.00001 0.00001 0.00002 2.55466 R8 2.54387 0.00000 0.00001 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00001 0.00001 0.00002 2.73071 R10 2.49387 0.00000 0.00001 0.00000 0.00001 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49259 -0.00001 -0.00002 -0.00001 -0.00003 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60675 -0.00001 -0.00002 -0.00002 -0.00003 2.60671 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04183 0.00000 0.00000 0.00000 0.00001 2.04184 R17 2.04211 -0.00001 -0.00001 -0.00001 -0.00002 2.04209 R18 2.93604 0.00001 0.00002 0.00000 0.00002 2.93606 R19 2.06153 0.00000 -0.00001 0.00000 0.00000 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95615 -0.00001 -0.00002 0.00000 -0.00002 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90145 0.00000 0.00001 -0.00001 0.00000 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00001 2.06418 R29 2.58121 0.00000 0.00001 0.00000 0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71387 0.00001 0.00001 -0.00001 0.00000 2.71387 R33 2.64486 0.00000 0.00001 -0.00001 0.00001 2.64487 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61834 0.00000 -0.00001 0.00000 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64399 0.00001 0.00002 -0.00001 0.00001 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00001 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00001 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00001 0.00001 2.63333 R44 2.63557 0.00000 0.00000 0.00000 0.00001 2.63558 R45 2.61842 0.00000 0.00001 0.00000 0.00001 2.61843 R46 2.04399 0.00000 0.00001 0.00000 0.00001 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04691 0.00000 0.00000 0.00000 -0.00001 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 -0.00001 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86722 0.00001 0.00002 -0.00002 0.00000 1.86722 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10682 0.00000 -0.00001 -0.00001 -0.00002 2.10680 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26126 A6 1.78637 -0.00001 -0.00001 -0.00001 -0.00002 1.78635 A7 1.78502 0.00000 0.00001 0.00001 0.00002 1.78504 A8 1.95883 0.00001 0.00002 0.00001 0.00003 1.95886 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12196 0.00000 -0.00002 0.00000 -0.00002 2.12195 A11 2.14992 0.00000 0.00001 0.00000 0.00002 2.14994 A12 1.92926 0.00000 -0.00001 0.00000 -0.00001 1.92926 A13 2.14406 0.00000 -0.00001 -0.00001 -0.00002 2.14404 A14 2.20986 0.00000 0.00002 0.00000 0.00003 2.20989 A15 1.95485 0.00000 -0.00001 0.00000 -0.00001 1.95484 A16 1.90603 0.00000 -0.00001 0.00001 0.00000 1.90603 A17 1.85572 0.00000 0.00000 -0.00002 -0.00002 1.85569 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00001 0.00001 0.00002 1.91803 A20 1.89863 0.00000 0.00000 0.00001 0.00001 1.89864 A21 1.91664 0.00000 0.00002 0.00000 0.00002 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00001 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A25 1.90682 0.00000 -0.00002 0.00000 -0.00002 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92730 0.00000 -0.00002 0.00000 -0.00002 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91554 0.00000 0.00001 0.00000 0.00001 1.91556 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88923 0.00000 -0.00001 0.00000 -0.00001 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00001 0.00001 1.92794 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89504 0.00000 0.00000 0.00000 -0.00001 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 -0.00001 -0.00001 -0.00001 1.98439 A40 2.14171 0.00000 -0.00001 0.00001 0.00000 2.14172 A41 2.15700 0.00000 0.00001 0.00000 0.00001 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11202 0.00000 -0.00002 0.00000 -0.00002 2.11200 A44 2.24474 0.00000 0.00002 0.00001 0.00002 2.24476 A45 1.99305 -0.00001 -0.00001 0.00000 -0.00001 1.99303 A46 2.08162 0.00001 0.00002 -0.00001 0.00002 2.08164 A47 2.20845 0.00000 -0.00001 0.00001 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07856 0.00000 -0.00001 0.00000 -0.00001 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00001 0.00001 0.00001 2.09871 A53 2.07749 0.00000 -0.00001 -0.00001 -0.00002 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00001 2.08923 A55 2.10114 0.00000 0.00000 0.00000 -0.00001 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09279 A57 2.09239 0.00000 0.00000 0.00001 0.00001 2.09240 A58 2.09503 0.00000 0.00001 0.00000 0.00000 2.09503 A59 2.09576 0.00000 -0.00001 0.00000 -0.00001 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00001 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 -0.00001 2.10035 A63 2.10585 0.00000 0.00001 0.00000 0.00001 2.10586 A64 2.08348 0.00000 0.00001 0.00001 0.00001 2.08349 A65 2.09384 0.00000 -0.00001 -0.00001 -0.00002 2.09382 A66 2.09788 0.00000 -0.00001 -0.00001 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00001 2.04462 A69 2.09343 0.00000 -0.00001 0.00000 -0.00001 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00001 2.10242 A72 2.07113 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00001 0.00001 2.08111 A79 2.11989 0.00000 -0.00001 0.00000 -0.00001 2.11988 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00001 0.00000 0.00001 2.05093 A83 2.14730 0.00000 0.00000 -0.00001 -0.00001 2.14729 A84 3.14011 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14380 0.00000 0.00002 0.00000 0.00002 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12914 0.00000 -0.00001 -0.00001 -0.00002 3.12912 D3 0.00838 0.00000 0.00001 0.00001 0.00002 0.00840 D4 -3.11026 0.00000 0.00002 0.00000 0.00002 -3.11024 D5 1.21050 0.00000 0.00000 0.00004 0.00004 1.21054 D6 -0.90691 0.00000 0.00000 0.00004 0.00004 -0.90687 D7 -3.00543 0.00000 -0.00001 0.00004 0.00003 -3.00540 D8 0.00664 0.00000 0.00003 -0.00001 0.00001 0.00666 D9 3.08190 0.00000 0.00000 0.00001 0.00002 3.08192 D10 -0.00841 0.00000 -0.00004 0.00002 -0.00002 -0.00842 D11 3.13700 0.00000 -0.00002 -0.00001 -0.00003 3.13697 D12 -3.07601 0.00000 -0.00001 -0.00001 -0.00002 -3.07602 D13 0.06940 0.00000 0.00001 -0.00004 -0.00003 0.06937 D14 -1.60703 0.00000 0.00003 -0.00009 -0.00006 -1.60709 D15 2.53407 0.00000 0.00004 -0.00009 -0.00005 2.53402 D16 0.48827 0.00000 0.00004 -0.00009 -0.00005 0.48823 D17 1.45346 0.00000 0.00001 -0.00006 -0.00005 1.45341 D18 -0.68862 0.00000 0.00001 -0.00006 -0.00005 -0.68867 D19 -2.73441 0.00000 0.00001 -0.00006 -0.00004 -2.73446 D20 -0.00300 0.00000 -0.00001 0.00000 -0.00001 -0.00301 D21 3.13177 0.00000 -0.00001 0.00001 0.00000 3.13177 D22 -0.00180 0.00000 -0.00001 0.00001 0.00000 -0.00180 D23 -3.13646 0.00000 -0.00001 0.00000 -0.00001 -3.13646 D24 0.00603 0.00000 0.00003 -0.00002 0.00001 0.00604 D25 -3.13955 0.00000 0.00001 0.00001 0.00002 -3.13953 D26 -0.00731 0.00000 -0.00001 0.00000 -0.00002 -0.00733 D27 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D28 0.01419 0.00000 0.00002 0.00001 0.00003 0.01422 D29 -3.13897 0.00000 0.00001 0.00003 0.00004 -3.13893 D30 0.92557 0.00000 0.00002 0.00000 0.00002 0.92559 D31 3.05050 0.00000 0.00003 0.00000 0.00003 3.05052 D32 -1.11679 0.00000 0.00002 0.00000 0.00002 -1.11677 D33 3.05484 0.00000 0.00001 0.00000 0.00001 3.05485 D34 -1.10343 0.00000 0.00002 0.00000 0.00002 -1.10340 D35 1.01247 0.00000 0.00001 0.00001 0.00001 1.01249 D36 -1.13298 0.00000 0.00002 0.00001 0.00004 -1.13294 D37 0.99194 0.00000 0.00003 0.00002 0.00005 0.99199 D38 3.10785 0.00000 0.00002 0.00002 0.00004 3.10788 D39 -1.02882 0.00000 -0.00002 0.00000 -0.00002 -1.02884 D40 1.10301 0.00000 -0.00001 0.00000 -0.00001 1.10300 D41 -3.11758 0.00000 -0.00003 0.00000 -0.00004 -3.11762 D42 3.13698 0.00000 -0.00004 0.00000 -0.00004 3.13694 D43 -1.01437 0.00000 -0.00003 0.00000 -0.00003 -1.01441 D44 1.04822 0.00000 -0.00005 0.00000 -0.00005 1.04816 D45 1.03325 0.00000 -0.00001 0.00000 -0.00001 1.03324 D46 -3.11810 0.00000 0.00000 0.00000 -0.00001 -3.11811 D47 -1.05551 0.00000 -0.00002 0.00000 -0.00003 -1.05554 D48 -0.03563 0.00000 -0.00005 -0.00002 -0.00007 -0.03569 D49 -3.14105 0.00000 -0.00001 -0.00001 -0.00002 -3.14106 D50 2.03800 0.00000 -0.00003 -0.00002 -0.00005 2.03795 D51 -1.06741 0.00000 0.00000 -0.00001 0.00000 -1.06742 D52 -2.13556 0.00000 -0.00006 -0.00002 -0.00008 -2.13563 D53 1.04221 0.00000 -0.00002 -0.00001 -0.00003 1.04218 D54 1.00222 0.00000 -0.00003 0.00003 0.00000 1.00222 D55 3.10027 0.00000 -0.00003 0.00003 0.00000 3.10027 D56 -1.08980 0.00000 -0.00002 0.00003 0.00001 -1.08979 D57 -1.13641 0.00000 -0.00001 0.00002 0.00001 -1.13640 D58 0.96165 0.00000 -0.00001 0.00002 0.00001 0.96166 D59 3.05476 0.00000 -0.00001 0.00003 0.00002 3.05478 D60 3.07978 0.00000 -0.00001 0.00003 0.00001 3.07979 D61 -1.10536 0.00000 -0.00001 0.00002 0.00001 -1.10535 D62 0.98776 0.00000 -0.00001 0.00003 0.00002 0.98778 D63 2.36325 0.00000 0.00003 -0.00002 0.00001 2.36326 D64 -0.79133 0.00000 0.00002 -0.00002 -0.00001 -0.79134 D65 -1.77251 0.00000 0.00003 -0.00002 0.00001 -1.77249 D66 1.35610 0.00000 0.00002 -0.00002 -0.00001 1.35609 D67 0.30337 0.00000 0.00005 -0.00002 0.00003 0.30340 D68 -2.85121 0.00000 0.00003 -0.00002 0.00001 -2.85120 D69 -0.01438 0.00000 -0.00002 -0.00001 -0.00003 -0.01440 D70 3.13977 0.00000 -0.00001 -0.00004 -0.00004 3.13973 D71 3.10204 0.00000 -0.00003 -0.00001 -0.00004 3.10201 D72 -0.02699 0.00000 -0.00002 -0.00003 -0.00005 -0.02704 D73 2.82942 0.00000 0.00001 0.00005 0.00006 2.82948 D74 -0.31147 0.00000 0.00002 0.00009 0.00011 -0.31137 D75 -0.32531 0.00000 -0.00001 0.00008 0.00008 -0.32523 D76 2.81699 0.00000 0.00001 0.00012 0.00012 2.81711 D77 3.12944 0.00000 0.00000 0.00005 0.00005 3.12949 D78 -0.03278 0.00000 -0.00001 0.00004 0.00003 -0.03275 D79 -0.01285 0.00000 -0.00001 0.00002 0.00000 -0.01285 D80 3.10812 0.00000 -0.00002 0.00001 -0.00001 3.10811 D81 -3.13305 0.00000 0.00002 -0.00006 -0.00004 -3.13308 D82 0.00338 0.00000 0.00001 -0.00005 -0.00004 0.00334 D83 0.00923 0.00000 0.00003 -0.00002 0.00001 0.00924 D84 -3.13753 0.00000 0.00002 -0.00001 0.00000 -3.13752 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13868 0.00000 0.00001 -0.00002 -0.00001 3.13867 D87 -3.11392 0.00000 -0.00001 0.00001 0.00000 -3.11392 D88 0.01747 0.00000 0.00001 0.00000 0.00000 0.01747 D89 3.14007 0.00000 0.00004 -0.00004 0.00000 3.14007 D90 0.00199 0.00000 0.00002 -0.00001 0.00001 0.00200 D91 0.00863 0.00000 0.00002 -0.00003 0.00000 0.00862 D92 -3.12945 0.00000 0.00001 0.00000 0.00001 -3.12944 D93 3.13956 0.00000 -0.00002 0.00004 0.00001 3.13958 D94 0.00022 0.00000 -0.00003 0.00003 0.00000 0.00022 D95 -0.00555 0.00000 -0.00001 0.00001 0.00000 -0.00555 D96 3.13829 0.00000 -0.00001 0.00001 -0.00001 3.13828 D97 -0.00013 0.00000 -0.00002 0.00001 -0.00001 -0.00014 D98 -3.13653 0.00000 0.00000 0.00000 -0.00001 -3.13653 D99 3.13920 0.00000 -0.00001 0.00001 0.00000 3.13920 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10664 0.00000 0.00001 0.00002 0.00003 -3.10661 D102 0.02491 0.00000 0.00001 0.00001 0.00002 0.02493 D103 0.00071 0.00000 -0.00002 0.00001 -0.00002 0.00070 D104 3.13227 0.00000 -0.00002 0.00000 -0.00002 3.13224 D105 -0.02618 0.00000 -0.00001 -0.00001 -0.00001 -0.02620 D106 3.10457 0.00000 0.00002 -0.00002 0.00000 3.10457 D107 -3.13264 0.00000 0.00002 0.00001 0.00003 -3.13261 D108 -0.00188 0.00000 0.00005 0.00000 0.00005 -0.00184 D109 3.14068 0.00000 0.00000 -0.00002 -0.00002 3.14066 D110 0.00095 0.00000 -0.00002 0.00000 -0.00002 0.00094 D111 0.00922 0.00000 -0.00001 -0.00001 -0.00002 0.00920 D112 -3.13051 0.00000 -0.00002 0.00001 -0.00001 -3.13052 D113 -3.14121 0.00000 0.00002 0.00001 0.00003 -3.14119 D114 -0.00112 0.00000 0.00003 0.00002 0.00005 -0.00107 D115 -0.00149 0.00000 0.00003 -0.00001 0.00002 -0.00147 D116 3.13861 0.00000 0.00005 0.00000 0.00004 3.13865 D117 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D118 3.14132 0.00000 0.00001 0.00001 0.00002 3.14133 D119 -3.13974 0.00000 -0.00002 0.00001 -0.00001 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13232 0.00000 -0.00001 -0.00002 -0.00003 3.13229 D122 0.00137 0.00000 -0.00004 -0.00001 -0.00005 0.00132 D123 -0.00867 0.00000 -0.00003 -0.00001 -0.00004 -0.00870 D124 -3.13962 0.00000 -0.00005 0.00000 -0.00005 -3.13968 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-2.110992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988527 7.925243 6.666797 2 9 0 -2.032094 10.800161 2.837354 3 9 0 2.387680 9.510136 -0.021419 4 8 0 1.075885 8.398669 4.442616 5 7 0 1.120340 11.153793 5.092956 6 7 0 2.125743 10.890959 5.957608 7 7 0 2.739799 12.499599 4.489672 8 7 0 -0.505213 7.357763 6.483468 9 7 0 3.779459 4.284992 11.994551 10 6 0 3.068362 11.722540 5.555660 11 6 0 1.508288 12.107688 4.225932 12 6 0 -0.107265 10.392673 5.135211 13 6 0 -0.066079 9.168011 4.179972 14 6 0 -1.360530 8.308940 4.362942 15 6 0 -1.357729 7.090953 3.428113 16 6 0 -1.491155 7.853096 5.792537 17 6 0 -2.205387 7.240742 8.035401 18 6 0 -0.886428 7.012488 7.763404 19 6 0 2.993106 4.750146 11.280830 20 6 0 0.113035 6.437983 8.683175 21 6 0 -0.104069 6.415670 10.065656 22 6 0 0.834629 5.860825 10.920510 23 6 0 2.016645 5.324511 10.398185 24 6 0 2.249174 5.351310 9.019334 25 6 0 1.301608 5.904959 8.172517 26 6 0 0.048603 9.657460 2.738924 27 6 0 1.174555 9.344536 1.979884 28 6 0 1.292250 9.826352 0.686081 29 6 0 0.322413 10.622764 0.099428 30 6 0 -0.806448 10.941925 0.845697 31 6 0 -0.921985 10.458221 2.137351 32 1 0 4.026144 11.775208 6.053003 33 1 0 0.868793 12.478372 3.437645 34 1 0 0.945537 7.984775 5.312576 35 1 0 -2.220484 8.939531 4.125054 36 1 0 -2.753233 7.027973 8.941081 37 1 0 -1.004687 6.851639 10.484419 38 1 0 0.662285 5.848785 11.990635 39 1 0 3.167313 4.937767 8.617954 40 1 0 1.476118 5.923290 7.103226 41 1 0 1.956073 8.733234 2.410550 42 1 0 0.450960 10.982990 -0.913971 43 1 0 -1.596949 11.561105 0.438662 44 1 0 -0.943549 11.046105 4.882726 45 1 0 -0.223658 10.055672 6.165884 46 1 0 -0.469917 6.482145 3.610113 47 1 0 -2.246659 6.478298 3.596303 48 1 0 -1.352111 7.411012 2.383755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883088 0.000000 3 F 8.726265 5.419516 0.000000 4 O 4.657312 4.243060 4.783698 0.000000 5 N 5.457407 3.892381 5.519473 2.831188 0.000000 6 N 5.954341 5.199215 6.141990 3.099825 1.351866 7 N 7.647111 5.328152 5.423174 4.425884 2.190387 8 N 2.553916 5.241718 7.437411 2.783601 4.357268 9 N 9.351044 12.652108 13.176597 9.014620 10.093729 10 C 7.234638 5.852744 6.038366 4.031991 2.081431 11 C 6.608480 4.021452 5.055748 3.740420 1.346161 12 C 4.090920 3.025088 5.796072 2.419832 1.445027 13 C 4.033543 2.886478 4.877464 1.401766 2.486857 14 C 2.846988 2.997432 5.891907 2.439368 3.844584 15 C 3.720835 3.816018 5.637357 2.943096 5.041745 16 C 1.735413 4.208434 7.182842 2.951208 4.266605 17 C 1.718990 6.302316 9.547709 5.001564 5.918649 18 C 2.540568 6.318622 8.806900 4.098757 5.320603 19 C 8.194539 11.538960 12.278634 7.984273 9.099655 20 C 3.987155 7.602880 9.506949 4.770084 6.011921 21 C 4.706501 8.671182 10.841292 6.078088 6.976871 22 C 6.080495 9.897098 11.638524 6.961463 7.877660 23 C 6.763047 10.175519 11.235001 6.767885 7.932801 24 C 6.292303 9.286340 9.952398 5.622220 7.096444 25 C 4.975339 7.971232 9.017618 4.492405 6.088252 26 C 5.258604 2.375869 3.621115 2.354237 2.988159 27 C 6.427503 3.624458 2.346126 2.639971 3.601050 28 C 7.596593 4.077689 1.341832 4.024506 4.605670 29 C 7.833854 3.615440 2.349016 4.937368 5.084682 30 C 6.909924 2.342863 3.606156 4.790528 4.668684 31 C 5.585915 1.356197 4.063623 3.680691 3.659305 32 H 8.025246 6.927723 6.686831 4.764282 3.122746 33 H 6.785080 3.404686 4.804432 4.206760 2.134910 34 H 4.161047 4.787422 5.732189 0.972177 3.181424 35 H 2.842380 2.270596 6.225271 3.355507 4.123214 36 H 2.456181 7.211444 10.626218 6.064415 6.843611 37 H 4.434240 8.667410 11.355544 6.574608 7.217489 38 H 6.781103 10.749807 12.675642 7.977817 8.713834 39 H 7.115223 9.737394 9.805771 5.812518 7.433350 40 H 4.912365 7.368112 8.028509 3.656026 5.614794 41 H 6.574006 4.512186 2.589273 2.239633 3.708484 42 H 8.868366 4.502379 2.591685 5.980156 6.046520 43 H 7.344770 2.553843 4.505044 5.759922 5.404814 44 H 4.135773 2.330013 6.124290 3.358679 2.077362 45 H 3.526207 3.860546 6.737909 2.721052 2.040435 46 H 4.215358 4.656481 5.524727 2.599160 5.152867 47 H 3.474472 4.393239 6.614911 3.929805 5.952891 48 H 4.613755 3.486325 4.917034 3.333098 5.240343 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436433 6.398735 0.000000 9 N 9.100454 11.175146 7.627082 0.000000 10 C 1.319704 1.359450 5.716865 9.863170 0.000000 11 C 2.204628 1.319004 5.631380 11.256298 2.085748 12 C 2.431245 3.600227 3.344673 9.973011 3.468419 13 C 3.306452 4.366732 2.962420 9.984973 4.271166 14 C 4.622108 5.864331 2.476476 10.042565 5.717545 15 C 5.742210 6.868049 3.183263 10.375355 6.750432 16 C 4.726290 6.417820 1.301853 8.886829 5.984806 17 C 6.033241 8.042552 2.304947 7.760780 7.351738 18 C 5.232267 7.346784 1.379412 6.863843 6.534454 19 C 8.173040 10.307183 6.484796 1.159361 9.022057 20 C 5.595418 7.824867 2.463115 5.389179 6.814825 21 C 6.471192 8.728882 3.725658 4.831379 7.652925 22 C 7.183288 9.437091 4.870662 3.508395 8.254144 23 C 7.121514 9.322841 5.081229 2.595477 8.092647 24 C 6.330649 8.476827 4.247720 3.511513 7.297992 25 C 5.517718 7.689019 2.868472 4.834458 6.619185 26 C 4.024420 4.287821 4.429100 11.333549 4.617087 27 C 4.372467 4.324748 5.201072 11.518597 4.693355 28 C 5.442159 4.869184 6.552442 12.836447 5.519321 29 C 6.135324 5.351682 7.218113 13.914470 6.206465 30 C 5.893385 5.317967 6.687408 13.771066 6.148761 31 C 4.906147 4.807214 5.354930 12.544989 5.404277 32 H 2.098218 2.150216 6.342895 9.563796 1.080495 33 H 3.232649 2.146595 6.114374 12.199348 3.145691 34 H 3.202320 4.927492 1.966929 8.146675 4.305387 35 H 5.104510 6.116489 3.317568 10.935861 6.145215 36 H 6.901317 8.940197 3.346971 7.715160 8.209202 37 H 6.826984 9.047520 4.063650 5.635267 8.037915 38 H 7.997665 10.237863 5.828290 3.487440 9.038756 39 H 6.603242 8.625938 4.888749 3.493171 7.444501 40 H 5.139278 7.188560 2.523387 5.649290 6.209791 41 H 4.155260 4.372926 4.953636 10.722158 4.479381 42 H 7.073328 6.061208 8.293288 14.918848 7.018108 43 H 6.690763 6.008231 7.443095 14.676041 6.926388 44 H 3.255764 3.979220 4.044549 10.890249 4.123813 45 H 2.502153 4.191007 2.731089 9.126832 3.740083 46 H 5.629017 6.876457 3.004018 9.653160 6.615611 47 H 6.645694 7.868859 3.484511 10.566706 7.719495 48 H 6.080948 6.860928 4.186611 11.334568 6.941962 11 12 13 14 15 11 C 0.000000 12 C 2.525485 0.000000 13 C 3.335033 1.553698 0.000000 14 C 4.762287 2.551277 1.564317 0.000000 15 C 5.832512 3.921633 2.558871 1.535385 0.000000 16 C 5.436217 2.965920 2.521946 1.506186 2.487803 17 C 7.210451 4.769475 4.812000 3.916859 4.687010 18 C 6.649018 4.352028 4.261484 3.669973 4.361540 19 C 10.300956 8.900508 8.904961 8.914950 9.277624 20 C 7.345699 5.317532 5.269153 4.933182 5.495925 21 C 8.312710 6.334497 6.497546 6.138739 6.788568 22 C 9.181203 7.409082 7.561985 7.335781 7.902890 23 C 9.185130 7.608952 7.601079 7.532349 7.942834 24 C 8.317107 6.786351 6.583846 6.592384 6.877344 25 C 7.354733 5.599083 5.334650 5.232491 5.566689 26 C 3.216440 2.511379 1.526215 2.538031 3.006611 27 C 3.576467 3.563389 2.531940 3.630163 3.686254 28 C 4.216836 4.698311 3.806014 4.781119 4.692924 29 C 4.543052 5.059315 4.349490 5.134553 5.135826 30 C 4.259459 4.380693 3.848676 4.428390 4.669344 31 C 3.604045 3.107287 2.563107 3.124898 3.632414 32 H 3.128631 4.454078 5.201154 6.624770 7.603839 33 H 1.080628 2.860867 3.519023 4.817699 5.829389 34 H 4.300685 2.633975 1.925150 2.514922 3.107274 35 H 4.893990 2.756399 2.167183 1.092592 2.155763 36 H 8.136135 5.727739 5.871007 4.953771 5.687197 37 H 8.550424 6.477524 6.781786 6.302605 7.069185 38 H 10.009006 8.260506 8.517877 8.265945 8.884831 39 H 8.570297 7.253163 6.931484 7.069038 7.214338 40 H 6.821043 5.133767 4.631630 4.609452 4.785455 41 H 3.857857 3.799327 2.721944 3.871914 3.835858 42 H 5.366701 6.103498 5.432285 6.186909 6.105161 43 H 4.927947 5.063790 4.697645 5.102201 5.382965 44 H 2.751335 1.090914 2.188848 2.817112 4.234462 45 H 3.312676 1.090598 2.180969 2.755749 4.191786 46 H 5.994936 4.213036 2.775194 2.167285 1.091779 47 H 6.796035 4.718854 3.511432 2.173525 1.092626 48 H 5.799505 4.243873 2.822644 2.173368 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226350 1.365919 0.000000 19 C 7.736811 6.615149 5.704494 0.000000 20 C 3.596075 2.537541 1.474775 4.229824 0.000000 21 C 4.716964 3.036151 2.503726 3.720633 1.399603 22 C 5.972815 4.412451 3.775670 2.454070 2.420636 23 C 6.317467 5.203867 4.268391 1.436118 2.793709 24 C 5.537257 4.937731 3.764156 2.455442 2.420114 25 C 4.154403 3.755280 2.486262 3.722414 1.399140 26 C 3.866670 6.242890 5.754613 10.281828 6.760422 27 C 4.885358 7.247016 6.567740 10.532005 7.383020 28 C 6.141415 8.539986 7.921678 11.870530 8.764993 29 C 6.585710 8.989300 8.557565 12.909066 9.551802 30 C 5.872045 8.206561 7.956227 12.714824 9.086089 31 C 4.524491 6.840050 6.597486 11.467923 7.751219 32 H 6.774318 7.957591 7.052825 8.817530 7.121530 33 H 5.701583 7.617264 7.188107 11.213997 8.035736 34 H 2.487000 4.230329 3.210608 7.090516 3.800863 35 H 2.119614 4.263441 4.327909 9.794774 5.699081 36 H 3.490988 1.079658 2.207288 6.609336 2.937703 37 H 4.822170 2.755135 2.728329 4.586163 2.159837 38 H 6.860830 5.079858 4.649967 2.672743 3.404133 39 H 6.179276 5.874433 4.633308 2.675155 3.403456 40 H 3.774488 4.019715 2.683992 4.596727 2.149219 41 H 4.908753 7.154316 6.300304 9.778665 6.928981 42 H 7.651489 10.057428 9.635887 13.929250 10.624334 43 H 6.513410 8.760490 8.651394 13.601852 9.856086 44 H 3.364957 5.100233 4.956978 9.801636 6.065852 45 H 2.568517 3.917419 3.500329 8.041072 4.420157 46 H 2.772257 4.813575 4.207681 8.592569 5.106637 47 H 2.698944 4.504289 4.415917 9.460106 5.607678 48 H 3.440140 5.718232 5.414454 10.252759 6.540346 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408035 1.399149 0.000000 24 C 2.786648 2.423842 1.398577 0.000000 25 C 2.412619 2.787738 2.408691 1.386185 0.000000 26 C 8.013334 9.053763 9.017312 7.926474 6.721251 27 C 8.694415 9.601385 9.366830 8.164222 7.084881 28 C 10.077643 10.985370 10.729225 9.507093 8.451280 29 C 10.826229 11.833606 11.704968 10.538755 9.401663 30 C 10.295046 11.402306 11.435699 10.363405 9.137682 31 C 8.936959 10.068050 10.160310 9.137751 7.880342 32 H 7.866682 8.298092 8.033068 7.295424 6.809938 33 H 9.035117 9.989313 10.047109 9.157277 8.112712 34 H 5.114249 5.997699 5.838467 4.730187 3.554108 35 H 6.792632 8.061661 8.388909 7.537052 6.164067 36 H 2.942389 4.260649 5.270357 5.276495 4.277100 37 H 1.084686 2.134238 3.386444 3.871056 3.400014 38 H 2.148069 1.083981 2.155238 3.405044 3.871681 39 H 3.870657 3.405174 2.154723 1.084022 2.148192 40 H 3.393439 3.871314 3.392265 2.143887 1.083593 41 H 8.259294 9.051397 8.684778 7.429626 6.451955 42 H 11.904649 12.901113 12.744983 11.559409 10.443862 43 H 11.017405 12.176819 12.294115 11.268637 10.010302 44 H 7.000601 8.154991 8.480546 7.728887 6.503448 45 H 5.335929 6.428311 6.731657 6.032255 4.856072 46 H 6.466244 7.451831 7.321272 6.158890 4.928182 47 H 6.815215 7.969920 8.110030 7.133855 5.818991 48 H 7.846013 8.947687 8.940530 7.825761 6.543714 26 27 28 29 30 26 C 0.000000 27 C 1.393496 0.000000 28 C 2.406106 1.385614 0.000000 29 C 2.823778 2.428194 1.385287 0.000000 30 C 2.442391 2.786110 2.382124 1.390362 0.000000 31 C 1.394686 2.379195 2.721816 2.393476 1.384084 32 H 5.593639 5.534439 6.330566 7.105688 7.152925 33 H 3.019680 3.469796 3.844949 3.858173 3.447506 34 H 3.197819 3.606693 4.991600 5.875728 5.636240 35 H 2.754185 4.036344 4.995227 5.050273 4.094297 36 H 7.295974 8.321793 9.609468 10.027808 9.200230 37 H 8.305104 9.126377 10.494392 11.127920 10.472569 38 H 10.023810 10.615923 12.000452 12.818236 12.341268 39 H 8.158729 8.213080 9.504143 10.629108 10.594748 40 H 5.918526 6.168021 7.513151 8.512888 8.339872 41 H 2.144869 1.081635 2.146942 3.403007 3.867636 42 H 3.906732 3.403310 2.146100 1.083173 2.163143 43 H 3.409240 3.869081 3.379062 2.163218 1.083492 44 H 2.740180 3.975952 4.909015 4.966066 4.040700 45 H 3.460745 4.470270 5.690238 6.117326 5.424895 46 H 3.333236 3.681741 4.779008 5.486112 5.257841 47 H 4.013777 4.746877 5.674746 6.000405 5.437280 48 H 2.671081 3.207128 3.963409 4.282234 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445988 0.000000 33 H 2.996442 4.159735 0.000000 34 H 4.437074 4.940217 4.869668 0.000000 35 H 2.818418 7.125897 4.747585 3.513610 0.000000 36 H 7.836505 8.765682 8.550656 5.269005 5.208838 37 H 9.093284 8.317947 9.210161 5.642281 6.802866 38 H 10.992908 9.038446 10.823479 7.017062 8.929190 39 H 9.444363 7.353038 9.432896 5.014586 8.076424 40 H 7.139776 6.469199 7.534880 2.781665 5.624240 41 H 3.366517 5.177476 4.032761 3.162772 4.519482 42 H 3.386875 7.870722 4.620315 6.928476 6.058391 43 H 2.134824 7.948952 3.989381 6.558156 4.566283 44 H 2.807697 5.157421 2.724745 3.622866 2.577263 45 H 4.108381 4.585887 3.808702 2.526612 3.065628 46 H 4.264103 7.361983 6.146270 2.675778 3.060784 47 H 4.441068 8.569754 6.762552 3.924944 2.517525 48 H 3.087265 7.838061 5.632161 3.766481 2.474381 36 37 38 39 40 36 H 0.000000 37 H 2.338888 0.000000 38 H 4.728216 2.460325 0.000000 39 H 6.286989 4.955016 4.298848 0.000000 40 H 4.741882 4.295195 4.955265 2.475036 0.000000 41 H 8.230025 8.803060 10.088209 7.375943 5.490660 42 H 11.091936 12.211071 13.890053 11.609517 9.535562 43 H 9.704505 11.110675 13.083686 11.552820 9.254465 44 H 5.990874 6.998303 8.950598 8.256083 6.085116 45 H 4.823632 5.433744 7.239511 6.610922 4.565570 46 H 5.825005 6.904969 8.480341 6.379108 4.037475 47 H 5.396797 7.009139 8.906349 7.543296 5.144474 48 H 6.716277 8.127383 9.939341 8.087483 5.699614 41 42 43 44 45 41 H 0.000000 42 H 4.287097 0.000000 43 H 4.950674 2.521461 0.000000 44 H 4.457447 5.962410 4.521268 0.000000 45 H 4.539009 7.172125 6.078926 1.773611 0.000000 46 H 3.520196 6.447709 6.092959 4.761681 4.400308 47 H 4.914642 6.921847 6.018950 4.921163 4.846947 48 H 3.562734 5.185083 4.589838 4.430088 4.751014 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773419 1.772130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329269 0.0729445 0.0654509 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6021370637 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5596869823 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000035 -0.000002 0.000020 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001198 -0.000000671 -0.000000161 2 9 -0.000002166 0.000001144 0.000001625 3 9 -0.000000479 0.000000194 0.000000120 4 8 -0.000002611 -0.000000400 0.000003900 5 7 -0.000000470 -0.000003205 0.000007677 6 7 -0.000001754 0.000001943 -0.000004748 7 7 0.000006292 0.000005728 0.000001706 8 7 0.000001942 0.000003087 -0.000007748 9 7 -0.000001084 -0.000001241 -0.000002088 10 6 -0.000000704 -0.000003834 0.000001307 11 6 -0.000002463 -0.000005023 -0.000001076 12 6 0.000004003 0.000002825 0.000001063 13 6 -0.000000055 -0.000000001 -0.000000340 14 6 -0.000002637 0.000002326 0.000000620 15 6 -0.000000981 -0.000001401 -0.000001722 16 6 -0.000000582 0.000000006 -0.000000249 17 6 -0.000002955 0.000000413 -0.000000929 18 6 -0.000002469 -0.000001134 0.000002684 19 6 0.000002724 -0.000004730 0.000002695 20 6 0.000000073 -0.000000171 0.000000829 21 6 -0.000000191 -0.000000777 0.000002445 22 6 -0.000002102 -0.000000093 0.000001731 23 6 -0.000000307 0.000000282 -0.000002162 24 6 0.000001203 -0.000002393 -0.000002586 25 6 0.000001791 -0.000001819 -0.000002394 26 6 0.000002052 0.000000189 -0.000002066 27 6 -0.000004083 0.000002089 0.000001627 28 6 0.000001553 0.000001682 0.000000706 29 6 -0.000000326 -0.000000322 0.000001422 30 6 -0.000001040 0.000002261 -0.000000070 31 6 0.000004923 -0.000001265 0.000001075 32 1 -0.000000636 -0.000000402 -0.000000031 33 1 -0.000000643 0.000001995 -0.000000693 34 1 0.000001756 0.000000214 -0.000001558 35 1 0.000001797 -0.000000443 0.000000765 36 1 0.000000062 -0.000000032 0.000000175 37 1 0.000000291 -0.000000974 -0.000000981 38 1 0.000000321 -0.000001787 -0.000000903 39 1 -0.000000225 -0.000000978 -0.000000583 40 1 -0.000000593 -0.000000036 -0.000000578 41 1 -0.000000497 0.000000791 -0.000000672 42 1 0.000000221 0.000001612 -0.000000386 43 1 -0.000000397 0.000001886 0.000000707 44 1 0.000001136 0.000000225 0.000001081 45 1 -0.000000878 -0.000000805 -0.000001544 46 1 -0.000000300 0.000000148 -0.000000570 47 1 0.000000810 0.000001874 -0.000000128 48 1 -0.000000517 0.000001024 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007748 RMS 0.000002052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006891 RMS 0.000001183 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 DE= -1.01D-09 DEPred=-2.11D-09 R= 4.77D-01 Trust test= 4.77D-01 RLast= 3.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 0 Eigenvalues --- 0.00000 0.00101 0.00182 0.00365 0.00442 Eigenvalues --- 0.00653 0.00715 0.00982 0.01112 0.01386 Eigenvalues --- 0.01527 0.01554 0.01789 0.01879 0.01926 Eigenvalues --- 0.02016 0.02104 0.02147 0.02159 0.02167 Eigenvalues --- 0.02176 0.02201 0.02225 0.02243 0.02271 Eigenvalues --- 0.02312 0.02322 0.02437 0.02456 0.02512 Eigenvalues --- 0.02542 0.02802 0.03379 0.04164 0.04283 Eigenvalues --- 0.04829 0.04943 0.05099 0.05275 0.05589 Eigenvalues --- 0.05628 0.05761 0.05896 0.06647 0.07012 Eigenvalues --- 0.07507 0.07926 0.08608 0.09052 0.11385 Eigenvalues --- 0.12605 0.13527 0.13834 0.14571 0.14820 Eigenvalues --- 0.14896 0.15563 0.15712 0.15756 0.15889 Eigenvalues --- 0.15966 0.16021 0.16059 0.16602 0.16952 Eigenvalues --- 0.17181 0.17617 0.18366 0.19424 0.19748 Eigenvalues --- 0.21056 0.21455 0.21900 0.22354 0.22519 Eigenvalues --- 0.23044 0.23207 0.23866 0.24084 0.24503 Eigenvalues --- 0.24875 0.24891 0.25559 0.25967 0.26896 Eigenvalues --- 0.28610 0.28763 0.29281 0.30013 0.30978 Eigenvalues --- 0.32114 0.32839 0.33518 0.33959 0.34440 Eigenvalues --- 0.34544 0.34571 0.34826 0.35051 0.35274 Eigenvalues --- 0.35343 0.35496 0.35519 0.35573 0.35733 Eigenvalues --- 0.35919 0.36074 0.36313 0.36716 0.37303 Eigenvalues --- 0.37588 0.38274 0.39394 0.40895 0.41649 Eigenvalues --- 0.42516 0.43266 0.44001 0.44895 0.45053 Eigenvalues --- 0.45466 0.45820 0.46193 0.47111 0.47926 Eigenvalues --- 0.48328 0.49186 0.49317 0.50041 0.50623 Eigenvalues --- 0.51660 0.52084 0.53618 0.55231 0.59562 Eigenvalues --- 0.62464 0.66058 1.26815 Eigenvalue 1 is 2.06D-06 Eigenvector: D18 D19 D17 D63 D13 1 -0.34486 -0.34228 -0.31627 -0.23290 0.22585 D65 D67 D75 D76 D64 1 -0.22328 -0.22065 0.20164 0.19847 -0.19674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 100 99 98 97 96 RFO step: Lambda=-7.26501336D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05442 0.02777 0.02305 0.68324 0.21152 Iteration 1 RMS(Cart)= 0.00017797 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 3.27946 0.00000 0.00000 -0.00001 -0.00002 3.27944 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56284 0.00000 0.00001 -0.00001 0.00000 2.56284 R4 2.53570 0.00000 0.00000 0.00001 0.00001 2.53571 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55466 -0.00001 -0.00002 0.00001 0.00000 2.55465 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73071 0.00000 -0.00001 -0.00001 -0.00002 2.73069 R10 2.49388 0.00000 0.00000 -0.00001 -0.00001 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00001 2.56899 R12 2.49256 0.00001 0.00001 0.00001 0.00002 2.49258 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60671 0.00001 0.00002 0.00003 0.00004 2.60675 R15 2.19088 0.00000 0.00000 0.00000 -0.00001 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00001 0.00000 0.00001 2.04210 R18 2.93606 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00001 0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00001 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00001 2.90146 R24 2.84628 0.00000 0.00000 -0.00001 -0.00002 2.84626 R25 2.06470 0.00000 -0.00001 -0.00001 -0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 -0.00001 2.06476 R28 2.06418 0.00000 0.00000 0.00000 -0.00001 2.06417 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58123 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78692 0.00001 0.00001 0.00002 0.00003 2.78695 R32 2.71387 0.00000 0.00001 0.00001 0.00002 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00001 2.64487 R34 2.64399 0.00000 0.00001 0.00001 0.00002 2.64401 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 -0.00001 0.00000 2.64292 R40 2.61951 0.00000 0.00000 0.00000 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00001 2.04770 R43 2.63333 0.00000 -0.00001 -0.00001 -0.00002 2.63331 R44 2.63558 0.00000 0.00000 -0.00001 -0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00001 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00001 2.04691 R50 2.61554 0.00000 0.00000 -0.00001 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86722 0.00000 0.00002 0.00000 0.00002 1.86724 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10680 0.00000 0.00001 -0.00002 -0.00001 2.10680 A5 2.26126 0.00000 -0.00002 0.00001 0.00000 2.26126 A6 1.78635 0.00000 0.00000 0.00001 0.00002 1.78637 A7 1.78504 0.00000 -0.00001 0.00000 0.00000 1.78504 A8 1.95886 0.00000 -0.00001 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01127 A10 2.12195 0.00000 0.00000 0.00001 0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00001 0.00002 0.00003 2.14406 A14 2.20989 0.00000 -0.00001 -0.00002 -0.00003 2.20986 A15 1.95484 0.00000 0.00000 0.00003 0.00003 1.95487 A16 1.90603 0.00000 -0.00001 0.00001 0.00000 1.90603 A17 1.85569 0.00000 0.00002 -0.00002 0.00000 1.85570 A18 1.92853 0.00000 0.00000 0.00001 0.00001 1.92855 A19 1.91803 0.00000 -0.00001 -0.00002 -0.00003 1.91800 A20 1.89864 0.00000 0.00000 -0.00001 -0.00002 1.89862 A21 1.91666 0.00000 0.00000 -0.00001 -0.00002 1.91664 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92923 A23 1.86681 0.00000 0.00000 0.00001 0.00001 1.86682 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91666 A25 1.90680 0.00000 0.00000 0.00002 0.00002 1.90683 A26 1.92701 0.00000 -0.00001 -0.00001 -0.00001 1.92700 A27 1.94219 0.00000 0.00000 0.00002 0.00002 1.94221 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 -0.00002 -0.00002 1.88478 A30 1.91556 0.00000 0.00000 0.00001 0.00001 1.91557 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 -0.00002 -0.00001 1.88921 A33 1.92021 0.00000 0.00000 0.00001 0.00001 1.92022 A34 1.92794 0.00000 -0.00001 0.00000 -0.00001 1.92793 A35 1.92804 0.00000 -0.00001 0.00000 0.00000 1.92804 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89504 0.00000 0.00000 -0.00001 0.00000 1.89503 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98439 0.00000 0.00001 -0.00001 0.00000 1.98439 A40 2.14172 0.00000 -0.00001 0.00002 0.00001 2.14172 A41 2.15701 0.00000 0.00000 -0.00001 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00001 0.00001 1.92615 A43 2.11200 0.00000 0.00000 -0.00002 -0.00002 2.11199 A44 2.24476 0.00000 0.00000 0.00001 0.00001 2.24477 A45 1.99303 0.00000 0.00000 -0.00002 -0.00002 1.99301 A46 2.08164 0.00000 0.00001 0.00001 0.00001 2.08165 A47 2.20845 0.00000 -0.00001 0.00002 0.00001 2.20846 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00001 0.00001 2.09036 A50 2.07855 0.00000 0.00000 -0.00002 -0.00002 2.07853 A51 2.10682 0.00000 0.00000 0.00001 0.00001 2.10682 A52 2.09871 0.00000 -0.00001 0.00001 0.00000 2.09872 A53 2.07748 0.00000 0.00001 -0.00002 -0.00001 2.07747 A54 2.08923 0.00000 0.00000 0.00001 0.00001 2.08923 A55 2.10113 0.00000 0.00001 -0.00001 0.00000 2.10113 A56 2.09279 0.00000 0.00000 0.00000 -0.00001 2.09278 A57 2.09240 0.00000 0.00000 0.00001 0.00001 2.09241 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09573 A60 2.09011 0.00000 0.00000 0.00001 0.00001 2.09011 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 -0.00001 0.00000 0.00000 2.08349 A65 2.09382 0.00000 0.00001 -0.00001 0.00000 2.09382 A66 2.09787 0.00000 0.00001 0.00000 0.00001 2.09788 A67 2.14016 0.00000 0.00000 -0.00001 -0.00002 2.14015 A68 2.04462 0.00000 0.00000 0.00001 0.00001 2.04462 A69 2.09342 0.00000 0.00000 -0.00001 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10242 0.00000 -0.00001 0.00001 0.00000 2.10242 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 -0.00001 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00001 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00001 0.00001 2.12021 A78 2.08111 0.00000 -0.00001 0.00000 -0.00001 2.08111 A79 2.11988 0.00000 0.00000 0.00000 0.00001 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 -0.00001 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00001 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 -0.00002 -0.00002 3.14008 A85 3.14382 0.00000 0.00001 0.00000 0.00001 3.14383 D1 -0.00064 0.00000 -0.00001 -0.00003 -0.00003 -0.00067 D2 3.12912 0.00000 0.00001 0.00003 0.00004 3.12915 D3 0.00840 0.00000 0.00000 0.00000 0.00001 0.00841 D4 -3.11024 0.00000 0.00000 0.00001 0.00000 -3.11023 D5 1.21054 0.00000 -0.00002 0.00005 0.00004 1.21058 D6 -0.90687 0.00000 -0.00002 0.00008 0.00005 -0.90682 D7 -3.00540 0.00000 -0.00002 0.00008 0.00006 -3.00534 D8 0.00666 0.00000 0.00001 0.00001 0.00002 0.00668 D9 3.08192 0.00000 -0.00001 -0.00018 -0.00019 3.08172 D10 -0.00842 0.00000 -0.00002 -0.00004 -0.00006 -0.00848 D11 3.13697 0.00000 0.00001 0.00004 0.00005 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0.30340 0.00000 0.00000 -0.00022 -0.00022 0.30317 D68 -2.85120 0.00000 0.00002 -0.00017 -0.00015 -2.85135 D69 -0.01440 0.00000 0.00000 0.00002 0.00002 -0.01438 D70 3.13973 0.00000 0.00002 -0.00002 0.00001 3.13974 D71 3.10201 0.00000 0.00001 0.00002 0.00002 3.10203 D72 -0.02704 0.00000 0.00003 -0.00002 0.00001 -0.02703 D73 2.82948 0.00000 -0.00006 0.00018 0.00012 2.82960 D74 -0.31137 0.00000 -0.00009 0.00017 0.00009 -0.31128 D75 -0.32523 0.00000 -0.00008 0.00022 0.00014 -0.32509 D76 2.81711 0.00000 -0.00011 0.00021 0.00010 2.81721 D77 3.12949 0.00000 -0.00005 0.00002 -0.00003 3.12946 D78 -0.03275 0.00000 -0.00004 0.00001 -0.00002 -0.03277 D79 -0.01285 0.00000 -0.00002 0.00002 0.00000 -0.01284 D80 3.10811 0.00000 -0.00001 0.00002 0.00001 3.10812 D81 -3.13308 0.00000 0.00005 0.00000 0.00006 -3.13303 D82 0.00334 0.00000 0.00004 -0.00001 0.00003 0.00337 D83 0.00924 0.00000 0.00002 0.00000 0.00002 0.00926 D84 -3.13752 0.00000 0.00001 -0.00002 0.00000 -3.13753 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13867 0.00000 0.00001 -0.00002 0.00000 3.13867 D87 -3.11392 0.00000 -0.00001 -0.00002 -0.00003 -3.11395 D88 0.01747 0.00000 0.00000 -0.00001 -0.00001 0.01747 D89 3.14007 0.00000 0.00004 0.00002 0.00006 3.14012 D90 0.00200 0.00000 0.00001 0.00000 0.00001 0.00201 D91 0.00862 0.00000 0.00002 0.00001 0.00004 0.00866 D92 -3.12944 0.00000 0.00000 0.00000 -0.00001 -3.12945 D93 3.13958 0.00000 -0.00003 0.00000 -0.00003 3.13954 D94 0.00022 0.00000 -0.00003 -0.00001 -0.00004 0.00018 D95 -0.00555 0.00000 -0.00001 0.00002 0.00001 -0.00554 D96 3.13828 0.00000 -0.00001 0.00001 0.00000 3.13829 D97 -0.00014 0.00000 -0.00001 -0.00002 -0.00003 -0.00017 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13654 D99 3.13920 0.00000 -0.00001 -0.00001 -0.00002 3.13918 D100 0.00281 0.00000 0.00000 0.00001 0.00000 0.00281 D101 -3.10661 0.00000 -0.00001 -0.00003 -0.00004 -3.10665 D102 0.02493 0.00000 -0.00001 -0.00001 -0.00002 0.02492 D103 0.00070 0.00000 0.00000 -0.00006 -0.00006 0.00064 D104 3.13224 0.00000 0.00001 -0.00005 -0.00004 3.13220 D105 -0.02620 0.00000 0.00000 0.00002 0.00002 -0.02618 D106 3.10457 0.00000 0.00001 0.00004 0.00005 3.10463 D107 -3.13261 0.00000 -0.00002 0.00006 0.00004 -3.13257 D108 -0.00184 0.00000 -0.00001 0.00008 0.00007 -0.00176 D109 3.14066 0.00000 0.00002 0.00004 0.00005 3.14071 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00920 0.00000 0.00001 0.00003 0.00004 0.00924 D112 -3.13052 0.00000 -0.00001 -0.00001 -0.00002 -3.13054 D113 -3.14119 0.00000 -0.00001 0.00001 -0.00001 -3.14119 D114 -0.00107 0.00000 -0.00002 0.00000 -0.00002 -0.00109 D115 -0.00147 0.00000 0.00000 0.00005 0.00005 -0.00142 D116 3.13865 0.00000 0.00000 0.00003 0.00004 3.13869 D117 0.00035 0.00000 -0.00001 -0.00003 -0.00004 0.00031 D118 3.14133 0.00000 0.00000 -0.00002 -0.00002 3.14132 D119 -3.13975 0.00000 -0.00001 -0.00002 -0.00002 -3.13977 D120 0.00124 0.00000 0.00000 0.00000 -0.00001 0.00123 D121 3.13229 0.00000 0.00002 -0.00001 0.00001 3.13230 D122 0.00132 0.00000 0.00001 -0.00004 -0.00003 0.00130 D123 -0.00870 0.00000 0.00002 -0.00003 -0.00001 -0.00871 D124 -3.13968 0.00000 0.00001 -0.00005 -0.00004 -3.13972 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000998 0.000006 NO RMS Displacement 0.000178 0.000004 NO Predicted change in Energy=-1.165587D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988356 7.925564 6.666847 2 9 0 -2.032143 10.800100 2.837338 3 9 0 2.387600 9.510197 -0.021531 4 8 0 1.075996 8.398855 4.442623 5 7 0 1.120215 11.153950 5.092997 6 7 0 2.125587 10.891144 5.957692 7 7 0 2.739775 12.499611 4.489632 8 7 0 -0.505131 7.357770 6.483453 9 7 0 3.779211 4.284464 11.994621 10 6 0 3.068271 11.722618 5.555692 11 6 0 1.508252 12.107711 4.225871 12 6 0 -0.107333 10.392753 5.135160 13 6 0 -0.066034 9.168089 4.179935 14 6 0 -1.360409 8.308915 4.362913 15 6 0 -1.357508 7.090881 3.428140 16 6 0 -1.491046 7.853152 5.792522 17 6 0 -2.205263 7.241055 8.035466 18 6 0 -0.886338 7.012600 7.763444 19 6 0 2.992955 4.749759 11.280890 20 6 0 0.113093 6.438012 8.683224 21 6 0 -0.104032 6.415668 10.065706 22 6 0 0.834603 5.860719 10.920560 23 6 0 2.016580 5.324300 10.398247 24 6 0 2.249131 5.351117 9.019402 25 6 0 1.301641 5.904897 8.172579 26 6 0 0.048606 9.657503 2.738873 27 6 0 1.174564 9.344646 1.979832 28 6 0 1.292182 9.826401 0.686001 29 6 0 0.322255 10.622685 0.099322 30 6 0 -0.806595 10.941827 0.845622 31 6 0 -0.922041 10.458191 2.137308 32 1 0 4.026025 11.775309 6.053083 33 1 0 0.868804 12.478402 3.437547 34 1 0 0.945665 7.984932 5.312569 35 1 0 -2.220393 8.939438 4.124980 36 1 0 -2.753119 7.028433 8.941173 37 1 0 -1.004623 6.851686 10.484476 38 1 0 0.662236 5.848661 11.990681 39 1 0 3.167236 4.937491 8.618031 40 1 0 1.476176 5.923242 7.103290 41 1 0 1.956142 8.733430 2.410506 42 1 0 0.450734 10.982837 -0.914115 43 1 0 -1.597163 11.560923 0.438585 44 1 0 -0.943649 11.046140 4.882653 45 1 0 -0.223770 10.055722 6.165820 46 1 0 -0.469666 6.482129 3.610184 47 1 0 -2.246405 6.478187 3.596343 48 1 0 -1.351884 7.410892 2.383771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882873 0.000000 3 F 8.726189 5.419512 0.000000 4 O 4.657268 4.243047 4.783728 0.000000 5 N 5.457091 3.892373 5.519654 2.831165 0.000000 6 N 5.953989 5.199194 6.142212 3.099772 1.351864 7 N 7.646807 5.328190 5.423210 4.425672 2.190394 8 N 2.553906 5.241714 7.437449 2.783668 4.357305 9 N 9.351083 12.652320 13.176979 9.014891 10.094182 10 C 7.234295 5.852752 6.038504 4.031809 2.081439 11 C 6.608192 4.021476 5.055765 3.740246 1.346157 12 C 4.090646 3.025031 5.796125 2.419816 1.445016 13 C 4.033432 2.886453 4.877466 1.401770 2.486868 14 C 2.846978 2.997434 5.891859 2.439368 3.844574 15 C 3.720965 3.816083 5.637300 2.943113 5.041765 16 C 1.735404 4.208373 7.182820 2.951224 4.266531 17 C 1.718984 6.302167 9.547701 5.001568 5.918419 18 C 2.540573 6.318588 8.806957 4.098819 5.320557 19 C 8.194584 11.539142 12.278963 7.984518 9.100046 20 C 3.987177 7.602910 9.507074 4.770198 6.011996 21 C 4.706523 8.671227 10.841434 6.078204 6.976958 22 C 6.080516 9.897182 11.638722 6.961614 7.877840 23 C 6.763084 10.175652 11.235264 6.768090 7.933093 24 C 6.292342 9.286476 9.952667 5.622442 7.096758 25 C 4.975380 7.971320 9.017812 4.492585 6.088457 26 C 5.258492 2.375866 3.621108 2.354249 2.988244 27 C 6.427426 3.624449 2.346128 2.639995 3.601157 28 C 7.596493 4.077680 1.341838 4.024528 4.605819 29 C 7.833709 3.615438 2.349018 4.937389 5.084857 30 C 6.909745 2.342858 3.606162 4.790540 4.668810 31 C 5.585748 1.356197 4.063619 3.680692 3.659370 32 H 8.024886 6.927730 6.687010 4.764105 3.122752 33 H 6.784865 3.404767 4.804395 4.206639 2.134923 34 H 4.161024 4.787409 5.732210 0.972176 3.181408 35 H 2.842322 2.270578 6.225184 3.355489 4.123201 36 H 2.456164 7.211247 10.626204 6.064416 6.843323 37 H 4.434264 8.667438 11.355660 6.574701 7.217510 38 H 6.781118 10.749890 12.675842 7.977962 8.714005 39 H 7.115267 9.737564 9.806095 5.812775 7.433742 40 H 4.912415 7.368201 8.028699 3.656220 5.615006 41 H 6.573975 4.512175 2.589271 2.239664 3.708565 42 H 8.868215 4.502384 2.591684 5.980180 6.046724 43 H 7.344556 2.553835 4.505056 5.759929 5.404935 44 H 4.135477 2.329951 6.124325 3.358677 2.077355 45 H 3.525839 3.860454 6.737964 2.721031 2.040429 46 H 4.215506 4.656555 5.524719 2.599204 5.152899 47 H 3.474678 4.393283 6.614840 3.929823 5.952888 48 H 4.613856 3.486432 4.916940 3.333098 5.240388 6 7 8 9 10 6 N 0.000000 7 N 2.262651 0.000000 8 N 4.436421 6.398692 0.000000 9 N 9.100946 11.175595 7.627173 0.000000 10 C 1.319699 1.359453 5.716803 9.863639 0.000000 11 C 2.204618 1.319016 5.631370 11.256728 2.085756 12 C 2.431231 3.600219 3.344737 9.973396 3.468406 13 C 3.306440 4.366636 2.962475 9.985241 4.271088 14 C 4.622056 5.864256 2.476463 10.042653 5.717455 15 C 5.742176 6.867958 3.183192 10.375281 6.750332 16 C 4.726173 6.417705 1.301852 8.886911 5.984665 17 C 6.032956 8.042310 2.304955 7.760817 7.351452 18 C 5.232164 7.346688 1.379434 6.863886 6.534322 19 C 8.173455 10.307545 6.484884 1.159358 9.022434 20 C 5.595448 7.824874 2.463158 5.389206 6.814807 21 C 6.471235 8.728929 3.725718 4.831389 7.652938 22 C 7.183445 9.437235 4.870725 3.508405 8.254268 23 C 7.121809 9.323080 5.081302 2.595485 8.092890 24 C 6.330974 8.477057 4.247781 3.511527 7.298239 25 C 5.517905 7.689121 2.868521 4.834476 6.619287 26 C 4.024489 4.287787 4.429140 11.333836 4.617092 27 C 4.372582 4.324671 5.201121 11.518925 4.693362 28 C 5.442331 4.869208 6.552474 12.836793 5.519422 29 C 6.135518 5.351829 7.218128 13.914803 6.206643 30 C 5.893515 5.318104 6.687412 13.771357 6.148900 31 C 4.906202 4.807256 5.354942 12.545250 5.404323 32 H 2.098216 2.150217 6.342810 9.564285 1.080494 33 H 3.232650 2.146593 6.114419 12.199779 3.145696 34 H 3.202260 4.927310 1.967005 8.146917 4.305213 35 H 5.104462 6.116458 3.317558 10.935963 6.145160 36 H 6.900976 8.939904 3.346984 7.715197 8.208863 37 H 6.826947 9.047525 4.063717 5.635268 8.037870 38 H 7.997812 10.238020 5.828355 3.487443 9.038886 39 H 6.603667 8.626242 4.888809 3.493182 7.444841 40 H 5.139472 7.188638 2.523418 5.649309 6.209878 41 H 4.155355 4.372753 4.953706 10.722507 4.479316 42 H 7.073561 6.061418 8.293299 14.919196 7.018345 43 H 6.690891 6.008423 7.443082 14.676315 6.926558 44 H 3.255755 3.979278 4.044618 10.890627 4.123846 45 H 2.502145 4.191038 2.731117 9.127223 3.740098 46 H 5.628992 6.876338 3.003944 9.653055 6.615491 47 H 6.645636 7.868768 3.484409 10.566529 7.719384 48 H 6.080944 6.860859 4.186551 11.334511 6.941890 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.334946 1.553694 0.000000 14 C 4.762232 2.551265 1.564311 0.000000 15 C 5.832456 3.921635 2.558885 1.535388 0.000000 16 C 5.436124 2.965866 2.521935 1.506176 2.487808 17 C 7.210239 4.769307 4.811952 3.916855 4.687077 18 C 6.648958 4.352030 4.261523 3.669985 4.361535 19 C 10.301314 8.900851 8.905202 8.915031 9.277556 20 C 7.345743 5.317643 5.269253 4.933212 5.495890 21 C 8.312791 6.334628 6.497659 6.138788 6.788549 22 C 9.181371 7.409280 7.562134 7.335835 7.902847 23 C 9.185384 7.609225 7.601276 7.532412 7.942774 24 C 8.317354 6.786630 6.584049 6.592438 6.877269 25 C 7.354869 5.599284 5.334808 5.232531 5.566627 26 C 3.216403 2.511395 1.526213 2.538015 3.006625 27 C 3.576390 3.563409 2.531938 3.630138 3.686251 28 C 4.216840 4.698341 3.806008 4.781075 4.692894 29 C 4.543160 5.059356 4.349485 5.134501 5.135784 30 C 4.259564 4.380706 3.848664 4.428348 4.669335 31 C 3.604072 3.107274 2.563091 3.124880 3.632445 32 H 3.128637 4.454064 5.201080 6.624669 7.603724 33 H 1.080630 2.860885 3.518982 4.817709 5.829403 34 H 4.300549 2.633986 1.925165 2.514914 3.107251 35 H 4.893968 2.756377 2.167156 1.092585 2.155764 36 H 8.135872 5.727527 5.870941 4.953760 5.687281 37 H 8.550465 6.477612 6.781881 6.302668 7.069201 38 H 10.009182 8.260701 8.518025 8.266003 8.884795 39 H 8.570609 7.253487 6.931717 7.069095 7.214247 40 H 6.821159 5.133961 4.631786 4.609481 4.785380 41 H 3.857710 3.799345 2.721948 3.871901 3.835860 42 H 5.366856 6.103554 5.432283 6.186851 6.105100 43 H 4.928095 5.063797 4.697628 5.102152 5.382951 44 H 2.751384 1.090916 2.188857 2.817130 4.234497 45 H 3.312697 1.090599 2.180943 2.755677 4.191722 46 H 5.994865 4.213054 2.775233 2.167296 1.091780 47 H 6.795977 4.718837 3.511435 2.173519 1.092623 48 H 5.799467 4.243884 2.822651 2.173366 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432194 0.000000 18 C 2.226373 1.365926 0.000000 19 C 7.736891 6.615195 5.704540 0.000000 20 C 3.596115 2.537567 1.474791 4.229854 0.000000 21 C 4.717020 3.036167 2.503745 3.720652 1.399607 22 C 5.972873 4.412469 3.775691 2.454089 2.420644 23 C 6.317534 5.203906 4.268427 1.436128 2.793728 24 C 5.537315 4.937776 3.764189 2.455450 2.420127 25 C 4.154452 3.755329 2.486292 3.722429 1.399148 26 C 3.866650 6.242839 5.754646 10.282081 6.760517 27 C 4.885349 7.247002 6.567795 10.532294 7.383137 28 C 6.141385 8.539951 7.921718 11.870829 8.765101 29 C 6.585658 8.989224 8.557581 12.909351 9.551891 30 C 5.871984 8.206451 7.956221 12.715073 9.086153 31 C 4.524443 6.839948 6.597483 11.468150 7.751281 32 H 6.774162 7.957277 7.052662 8.817911 7.121476 33 H 5.701555 7.617122 7.188109 11.214364 8.035828 34 H 2.487022 4.230351 3.210678 7.090739 3.800980 35 H 2.119589 4.263406 4.327913 9.794868 5.699112 36 H 3.490988 1.079657 2.207299 6.609387 2.937739 37 H 4.822237 2.755139 2.728350 4.586175 2.159843 38 H 6.860888 5.079867 4.649986 2.672758 3.404139 39 H 6.179334 5.874483 4.633342 2.675151 3.403470 40 H 3.774529 4.019773 2.684022 4.596740 2.149226 41 H 4.908770 7.154345 6.300389 9.778974 6.929125 42 H 7.651432 10.057348 9.635901 13.929547 10.624422 43 H 6.513330 8.760345 8.651363 13.602085 9.856129 44 H 3.364918 5.100056 4.956984 9.801974 6.065961 45 H 2.568395 3.917172 3.500285 8.041424 4.420252 46 H 2.772277 4.813667 4.207681 8.592471 5.106592 47 H 2.698944 4.504384 4.415893 9.459947 5.607602 48 H 3.440137 5.718283 5.414449 10.252706 6.540318 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408041 1.399152 0.000000 24 C 2.786647 2.423838 1.398575 0.000000 25 C 2.412620 2.787736 2.408698 1.386188 0.000000 26 C 8.013444 9.053914 9.017515 7.926683 6.721407 27 C 8.694544 9.601559 9.367064 8.164466 7.085065 28 C 10.077767 10.985545 10.729463 9.507338 8.451458 29 C 10.826335 11.833766 11.705190 10.538980 9.401820 30 C 10.295128 11.402436 11.435889 10.363598 9.137813 31 C 8.937037 10.068171 10.160484 9.137929 7.880466 32 H 7.866656 8.298186 8.033296 7.295659 6.810013 33 H 9.035245 9.989514 10.047383 9.157543 8.112882 34 H 5.114369 5.997848 5.838659 4.730392 3.554282 35 H 6.792689 8.061725 8.388983 7.537112 6.164108 36 H 2.942400 4.260666 5.270404 5.276554 4.277167 37 H 1.084686 2.134230 3.386445 3.871055 3.400019 38 H 2.148067 1.083981 2.155237 3.405038 3.871679 39 H 3.870655 3.405168 2.154716 1.084021 2.148196 40 H 3.393443 3.871315 3.392272 2.143892 1.083596 41 H 8.259445 9.051594 8.685035 7.429898 6.452168 42 H 11.904758 12.901278 12.745212 11.559639 10.444019 43 H 11.017466 12.176930 12.294286 11.268810 10.010413 44 H 7.000734 8.155188 8.480813 7.729154 6.503639 45 H 5.336052 6.428511 6.731936 6.032535 4.856265 46 H 6.466210 7.451769 7.321186 6.158788 4.928100 47 H 6.815154 7.969820 8.109894 7.133701 5.818869 48 H 7.846001 8.947655 8.940483 7.825700 6.543663 26 27 28 29 30 26 C 0.000000 27 C 1.393486 0.000000 28 C 2.406094 1.385611 0.000000 29 C 2.823772 2.428195 1.385287 0.000000 30 C 2.442387 2.786110 2.382125 1.390366 0.000000 31 C 1.394682 2.379187 2.721807 2.393474 1.384082 32 H 5.593653 5.534467 6.330696 7.105894 7.153080 33 H 3.019659 3.469705 3.844915 3.858257 3.447622 34 H 3.197831 3.606710 4.991614 5.875741 5.636245 35 H 2.754136 4.036284 4.995143 5.050179 4.094212 36 H 7.295903 8.321767 9.609419 10.027707 9.200084 37 H 8.305195 9.126482 10.494491 11.128003 10.472629 38 H 10.023960 10.616096 12.000626 12.818398 12.341400 39 H 8.158974 8.213370 9.504439 10.629382 10.594986 40 H 5.918681 6.168208 7.513327 8.513041 8.340002 41 H 2.144861 1.081632 2.146938 3.403005 3.867634 42 H 3.906730 3.403311 2.146101 1.083176 2.163154 43 H 3.409236 3.869082 3.379068 2.163228 1.083493 44 H 2.740196 3.975962 4.909031 4.966093 4.040703 45 H 3.460741 4.470287 5.690264 6.117351 5.424884 46 H 3.333285 3.681786 4.779028 5.486119 5.257873 47 H 4.013775 4.746865 5.674700 6.000337 5.437242 48 H 2.671092 3.207103 3.963355 4.282180 3.889825 31 32 33 34 35 31 C 0.000000 32 H 6.446041 0.000000 33 H 2.996498 4.159737 0.000000 34 H 4.437074 4.940034 4.869589 0.000000 35 H 2.818363 7.125832 4.747628 3.513599 0.000000 36 H 7.836368 8.765312 8.550461 5.269029 5.208786 37 H 9.093344 8.317856 9.210258 5.642383 6.802939 38 H 10.993028 9.038546 10.823689 7.017205 8.929261 39 H 9.444580 7.353382 9.433215 5.014813 8.076486 40 H 7.139900 6.469262 7.535031 2.781849 5.624267 41 H 3.366507 5.177434 4.032609 3.162797 4.519436 42 H 3.386878 7.870995 4.620439 6.928491 6.058290 43 H 2.134823 7.949138 3.989553 6.558157 4.566192 44 H 2.807680 5.157446 2.724828 3.622890 2.577273 45 H 4.108341 4.585897 3.808749 2.526616 3.065554 46 H 4.264162 7.361844 6.146267 2.675760 3.060789 47 H 4.441077 8.569624 6.762568 3.924924 2.517517 48 H 3.087320 7.837978 5.632190 3.766446 2.474383 36 37 38 39 40 36 H 0.000000 37 H 2.338859 0.000000 38 H 4.728215 2.460312 0.000000 39 H 6.287056 4.955015 4.298840 0.000000 40 H 4.741962 4.295205 4.955265 2.475042 0.000000 41 H 8.230053 8.803186 10.088402 7.376264 5.490878 42 H 11.091830 12.211156 13.890222 11.609797 9.535712 43 H 9.704314 11.110713 13.083798 11.553038 9.254575 44 H 5.990637 6.998398 8.950795 8.256393 6.085298 45 H 4.823346 5.433816 7.239709 6.611244 4.565748 46 H 5.825122 6.904971 8.480284 6.378988 4.037380 47 H 5.396919 7.009129 8.906257 7.543116 5.144341 48 H 6.716343 8.127405 9.939315 8.087407 5.699551 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521481 0.000000 44 H 4.457457 5.962451 4.521264 0.000000 45 H 4.539037 7.172166 6.078903 1.773604 0.000000 46 H 3.520245 6.447697 6.092984 4.761726 4.400262 47 H 4.914645 6.921753 6.018901 4.921175 4.846857 48 H 3.562703 5.185005 4.589845 4.430135 4.750964 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773415 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329364 0.0729412 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5969623710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5545123881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000343 0.000090 -0.000067 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000005740 -0.000000980 -0.000001647 2 9 -0.000002844 0.000000911 0.000001373 3 9 -0.000002890 0.000002747 0.000003102 4 8 -0.000003024 -0.000000138 0.000000155 5 7 0.000008757 -0.000009276 0.000000669 6 7 -0.000001681 -0.000007073 0.000000769 7 7 -0.000000984 -0.000002896 -0.000002827 8 7 0.000004213 -0.000007260 0.000006391 9 7 0.000004332 -0.000004045 0.000001569 10 6 -0.000006140 0.000006650 0.000000981 11 6 0.000006213 0.000011804 0.000000926 12 6 -0.000007322 0.000005552 0.000007508 13 6 0.000006311 -0.000002771 0.000000895 14 6 -0.000003840 0.000001883 -0.000001840 15 6 0.000001498 0.000001145 0.000000653 16 6 0.000004271 -0.000000368 0.000007927 17 6 0.000005058 -0.000002330 -0.000000009 18 6 0.000000060 0.000006356 -0.000007359 19 6 -0.000008599 0.000002726 -0.000004475 20 6 0.000000316 -0.000001831 -0.000003699 21 6 -0.000001023 0.000001496 -0.000000824 22 6 0.000001744 -0.000002866 0.000002937 23 6 -0.000000003 -0.000002316 -0.000000264 24 6 0.000001139 0.000000032 -0.000003366 25 6 -0.000004375 -0.000000158 -0.000002660 26 6 0.000001698 0.000003982 0.000007511 27 6 0.000000073 -0.000000711 -0.000001224 28 6 0.000003257 -0.000002274 -0.000006351 29 6 -0.000001271 0.000002846 0.000002814 30 6 0.000001371 0.000001907 -0.000003597 31 6 -0.000000311 -0.000000878 -0.000001900 32 1 0.000000393 -0.000001832 -0.000000391 33 1 -0.000000245 -0.000001899 0.000000199 34 1 0.000000625 0.000000449 -0.000001589 35 1 -0.000002489 0.000000667 -0.000001512 36 1 0.000000525 -0.000000896 0.000001047 37 1 0.000000120 -0.000000584 -0.000001388 38 1 -0.000000279 -0.000001675 -0.000000749 39 1 -0.000000276 -0.000000921 -0.000001747 40 1 -0.000000950 0.000000065 0.000001058 41 1 0.000000396 -0.000000937 -0.000000083 42 1 -0.000000265 0.000001436 0.000001621 43 1 0.000001014 0.000001420 0.000000794 44 1 0.000002407 -0.000001665 0.000000507 45 1 0.000000671 0.000001320 -0.000001208 46 1 -0.000000567 0.000000952 0.000000245 47 1 -0.000000523 0.000000730 -0.000000223 48 1 -0.000000822 0.000001499 -0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011804 RMS 0.000003302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011610 RMS 0.000002009 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 DE= 3.09D-09 DEPred=-1.17D-09 R=-2.65D+00 Trust test=-2.65D+00 RLast= 8.81D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 0 Eigenvalues --- 0.00003 0.00034 0.00292 0.00436 0.00601 Eigenvalues --- 0.00673 0.00878 0.01034 0.01204 0.01371 Eigenvalues --- 0.01480 0.01672 0.01790 0.01886 0.01952 Eigenvalues --- 0.02036 0.02112 0.02140 0.02155 0.02167 Eigenvalues --- 0.02178 0.02197 0.02236 0.02246 0.02266 Eigenvalues --- 0.02278 0.02331 0.02442 0.02476 0.02502 Eigenvalues --- 0.02567 0.02774 0.03222 0.03705 0.04551 Eigenvalues --- 0.04680 0.04943 0.05053 0.05298 0.05589 Eigenvalues --- 0.05766 0.05786 0.05892 0.06603 0.07262 Eigenvalues --- 0.07603 0.07874 0.08472 0.08708 0.10550 Eigenvalues --- 0.12213 0.12724 0.13920 0.14574 0.14821 Eigenvalues --- 0.14931 0.15557 0.15714 0.15752 0.15931 Eigenvalues --- 0.15970 0.16026 0.16051 0.16534 0.16873 Eigenvalues --- 0.17180 0.17691 0.18409 0.19389 0.19802 Eigenvalues --- 0.20983 0.21603 0.21939 0.22280 0.22649 Eigenvalues --- 0.23074 0.23708 0.23834 0.24292 0.24655 Eigenvalues --- 0.24866 0.24895 0.25767 0.26501 0.27203 Eigenvalues --- 0.28694 0.29052 0.29256 0.30242 0.31103 Eigenvalues --- 0.32241 0.33123 0.33602 0.33909 0.34444 Eigenvalues --- 0.34529 0.34598 0.34815 0.35000 0.35107 Eigenvalues --- 0.35303 0.35458 0.35517 0.35577 0.35642 Eigenvalues --- 0.35903 0.35976 0.36308 0.36522 0.36930 Eigenvalues --- 0.37889 0.38669 0.39244 0.41027 0.41542 Eigenvalues --- 0.42543 0.43343 0.44183 0.44989 0.45269 Eigenvalues --- 0.45490 0.45780 0.46618 0.47407 0.47885 Eigenvalues --- 0.48335 0.49224 0.49450 0.49523 0.50944 Eigenvalues --- 0.51662 0.52012 0.53525 0.55106 0.59558 Eigenvalues --- 0.62336 0.65575 1.26919 Eigenvalue 1 is 2.78D-05 Eigenvector: D61 D55 D58 D60 D54 1 -0.29649 -0.29205 -0.27958 -0.27100 -0.26656 D57 D62 D56 D59 D19 1 -0.25409 -0.24740 -0.24296 -0.23049 -0.19388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 101 100 99 98 97 RFO step: Lambda=-1.96742720D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02939 0.01599 0.02429 0.12062 0.80971 Iteration 1 RMS(Cart)= 0.00013941 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 3.27944 0.00000 0.00001 0.00000 0.00001 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56284 0.00000 0.00001 0.00000 0.00001 2.56285 R4 2.53571 0.00000 -0.00001 0.00000 -0.00001 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55465 0.00000 -0.00001 0.00000 -0.00001 2.55464 R8 2.54387 0.00001 0.00001 0.00000 0.00001 2.54388 R9 2.73069 0.00000 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00001 0.00000 0.00001 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49258 -0.00001 -0.00001 0.00000 -0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60675 -0.00001 -0.00003 0.00000 -0.00002 2.60673 R15 2.19087 0.00001 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06153 0.00000 -0.00001 0.00000 -0.00001 2.06153 R20 2.06093 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84626 0.00000 0.00001 0.00000 0.00001 2.84627 R25 2.06469 0.00000 0.00001 0.00000 0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58123 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78695 -0.00001 -0.00002 0.00000 -0.00002 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64401 -0.00001 -0.00001 0.00000 -0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00001 0.00000 0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 -0.00001 0.00000 -0.00001 2.62741 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00001 0.00000 0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 -0.00001 -0.00001 0.00000 -0.00001 1.56224 A2 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3.13231 D122 0.00130 0.00000 0.00003 0.00000 0.00003 0.00133 D123 -0.00871 0.00000 0.00002 0.00000 0.00002 -0.00869 D124 -3.13972 0.00000 0.00004 0.00000 0.00004 -3.13968 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000828 0.000006 NO RMS Displacement 0.000139 0.000004 NO Predicted change in Energy=-4.215745D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988487 7.925222 6.666775 2 9 0 -2.032096 10.800144 2.837359 3 9 0 2.387650 9.510117 -0.021456 4 8 0 1.075923 8.398716 4.442624 5 7 0 1.120307 11.153846 5.092947 6 7 0 2.125754 10.890994 5.957531 7 7 0 2.739708 12.499727 4.489651 8 7 0 -0.505156 7.357799 6.483472 9 7 0 3.779298 4.284701 11.994600 10 6 0 3.068335 11.722615 5.555583 11 6 0 1.508195 12.107785 4.225940 12 6 0 -0.107271 10.392696 5.135203 13 6 0 -0.066055 9.168029 4.179968 14 6 0 -1.360488 8.308932 4.362936 15 6 0 -1.357654 7.090937 3.428112 16 6 0 -1.491108 7.853096 5.792531 17 6 0 -2.205346 7.240761 8.035397 18 6 0 -0.886379 7.012530 7.763417 19 6 0 2.993000 4.749948 11.280879 20 6 0 0.113077 6.438020 8.683203 21 6 0 -0.104016 6.415768 10.065690 22 6 0 0.834640 5.860861 10.920551 23 6 0 2.016604 5.324426 10.398226 24 6 0 2.249132 5.351179 9.019372 25 6 0 1.301609 5.904894 8.172548 26 6 0 0.048619 9.657472 2.738918 27 6 0 1.174559 9.344552 1.979869 28 6 0 1.292235 9.826349 0.686057 29 6 0 0.322380 10.622741 0.099405 30 6 0 -0.806472 10.941908 0.845686 31 6 0 -0.921983 10.458215 2.137347 32 1 0 4.026133 11.775285 6.052889 33 1 0 0.868653 12.478503 3.437704 34 1 0 0.945604 7.984836 5.312592 35 1 0 -2.220452 8.939501 4.125038 36 1 0 -2.753193 7.027995 8.941078 37 1 0 -1.004598 6.851823 10.484441 38 1 0 0.662304 5.848853 11.990677 39 1 0 3.167234 4.937547 8.617999 40 1 0 1.476109 5.923193 7.103254 41 1 0 1.956088 8.733260 2.410528 42 1 0 0.450910 10.982949 -0.914004 43 1 0 -1.596987 11.561076 0.438657 44 1 0 -0.943567 11.046109 4.882716 45 1 0 -0.223672 10.055683 6.165869 46 1 0 -0.469813 6.482166 3.610097 47 1 0 -2.246555 6.478250 3.596326 48 1 0 -1.352072 7.410993 2.383755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883062 0.000000 3 F 8.726235 5.419515 0.000000 4 O 4.657303 4.243055 4.783707 0.000000 5 N 5.457393 3.892356 5.519522 2.831189 0.000000 6 N 5.954351 5.199178 6.141962 3.099765 1.351858 7 N 7.647103 5.328111 5.423264 4.425910 2.190393 8 N 2.553919 5.241700 7.437397 2.783590 4.357254 9 N 9.351044 12.652208 13.176769 9.014749 10.093968 10 C 7.234641 5.852699 6.038364 4.031958 2.081427 11 C 6.608453 4.021411 5.055857 3.740455 1.346164 12 C 4.090911 3.025071 5.796094 2.419828 1.445020 13 C 4.033533 2.886471 4.877464 1.401764 2.486856 14 C 2.846979 2.997428 5.891882 2.439367 3.844580 15 C 3.720832 3.816029 5.637308 2.943096 5.041745 16 C 1.735411 4.208420 7.182821 2.951202 4.266598 17 C 1.718989 6.302287 9.547694 5.001560 5.918633 18 C 2.540568 6.318603 8.806898 4.098757 5.320592 19 C 8.194541 11.539042 12.278779 7.984386 9.099856 20 C 3.987160 7.602880 9.506973 4.770105 6.011943 21 C 4.706511 8.671160 10.841305 6.078093 6.976856 22 C 6.080501 9.897105 11.638574 6.961498 7.877706 23 C 6.763047 10.175568 11.235099 6.767964 7.932936 24 C 6.292302 9.286411 9.952513 5.622323 7.096619 25 C 4.975339 7.971280 9.017694 4.492484 6.088374 26 C 5.258590 2.375871 3.621111 2.354238 2.988160 27 C 6.427483 3.624455 2.346125 2.639981 3.601075 28 C 7.596568 4.077689 1.341832 4.024515 4.605702 29 C 7.833824 3.615441 2.349017 4.937375 5.084705 30 C 6.909896 2.342864 3.606158 4.790533 4.668686 31 C 5.585894 1.356201 4.063618 3.680688 3.659293 32 H 8.025256 6.927675 6.686799 4.764233 3.122739 33 H 6.785043 3.404651 4.804629 4.206839 2.134919 34 H 4.161062 4.787424 5.732193 0.972174 3.181413 35 H 2.842370 2.270592 6.225241 3.355502 4.123208 36 H 2.456182 7.211413 10.626203 6.064411 6.843592 37 H 4.434250 8.667344 11.355515 6.574571 7.217397 38 H 6.781114 10.749805 12.675685 7.977843 8.713862 39 H 7.115222 9.737499 9.805933 5.812661 7.433591 40 H 4.912356 7.368176 8.028600 3.656134 5.614949 41 H 6.573993 4.512184 2.589265 2.239649 3.708522 42 H 8.868335 4.502383 2.591687 5.980164 6.046549 43 H 7.344737 2.553842 4.505050 5.759924 5.404808 44 H 4.135759 2.329996 6.124310 3.358677 2.077349 45 H 3.526184 3.860518 6.737925 2.721040 2.040442 46 H 4.215378 4.656478 5.524650 2.599147 5.152855 47 H 3.474457 4.393266 6.614863 3.929792 5.952884 48 H 4.613735 3.486334 4.916999 3.333122 5.240356 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436414 6.398741 0.000000 9 N 9.100743 11.175493 7.627123 0.000000 10 C 1.319702 1.359451 5.716855 9.863518 0.000000 11 C 2.204624 1.319010 5.631376 11.256581 2.085747 12 C 2.431239 3.600223 3.344659 9.973181 3.468411 13 C 3.306413 4.366740 2.962410 9.985094 4.271138 14 C 4.622085 5.864335 2.476473 10.042616 5.717527 15 C 5.742171 6.868060 3.183267 10.375353 6.750403 16 C 4.726282 6.417825 1.301853 8.886860 5.984801 17 C 6.033254 8.042549 2.304955 7.760769 7.351748 18 C 5.232271 7.346794 1.379421 6.863854 6.534462 19 C 8.173285 10.307473 6.484836 1.159361 9.022349 20 C 5.595456 7.824919 2.463132 5.389185 6.814873 21 C 6.471205 8.728891 3.725671 4.831383 7.652941 22 C 7.183368 9.437176 4.870683 3.508400 8.254237 23 C 7.121683 9.323040 5.081258 2.595482 8.092846 24 C 6.330849 8.477073 4.247754 3.511519 7.298228 25 C 5.517853 7.689192 2.868503 4.834465 6.619343 26 C 4.024368 4.287824 4.429091 11.333679 4.617044 27 C 4.372419 4.324791 5.201064 11.518750 4.693324 28 C 5.442120 4.869235 6.552432 12.836607 5.519297 29 C 6.135288 5.351711 7.218100 13.914622 6.206437 30 C 5.893345 5.317958 6.687395 13.771201 6.148720 31 C 4.906099 4.807191 5.354915 12.545109 5.404228 32 H 2.098214 2.150214 6.342883 9.564189 1.080494 33 H 3.232649 2.146600 6.114382 12.199620 3.145692 34 H 3.202258 4.927502 1.966936 8.146782 4.305348 35 H 5.104495 6.116481 3.317564 10.935912 6.145197 36 H 6.901336 8.940190 3.346979 7.715121 8.209215 37 H 6.826926 9.047439 4.063645 5.635277 8.037850 38 H 7.997732 10.237926 5.828310 3.487440 9.038833 39 H 6.603507 8.626274 4.888791 3.493174 7.444819 40 H 5.139433 7.188769 2.523417 5.649301 6.209973 41 H 4.155218 4.372994 4.953633 10.722323 4.479364 42 H 7.073299 6.061245 8.293275 14.919006 7.018088 43 H 6.690724 6.008207 7.443079 14.676168 6.926345 44 H 3.255767 3.979198 4.044534 10.890408 4.123804 45 H 2.502190 4.191024 2.731059 9.126999 3.740110 46 H 5.628959 6.876458 3.004041 9.653169 6.615566 47 H 6.645652 7.868864 3.484492 10.566625 7.719462 48 H 6.080918 6.860953 4.186618 11.334593 6.941943 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335046 1.553699 0.000000 14 C 4.762288 2.551279 1.564316 0.000000 15 C 5.832527 3.921636 2.558873 1.535388 0.000000 16 C 5.436211 2.965915 2.521940 1.506184 2.487805 17 C 7.210428 4.769459 4.811992 3.916854 4.687015 18 C 6.649011 4.352016 4.261481 3.669975 4.361550 19 C 10.301192 8.900652 8.905065 8.914997 9.277627 20 C 7.345731 5.317548 5.269170 4.933195 5.495937 21 C 8.312698 6.334483 6.497546 6.138746 6.788587 22 C 9.181260 7.409114 7.562015 7.335800 7.902903 23 C 9.185290 7.609048 7.601150 7.532381 7.942837 24 C 8.317313 6.786479 6.583940 6.592425 6.877343 25 C 7.354878 5.599176 5.334721 5.232524 5.566691 26 C 3.216462 2.511382 1.526214 2.538026 3.006608 27 C 3.576534 3.563401 2.531940 3.630149 3.686230 28 C 4.216913 4.698326 3.806015 4.781101 4.692894 29 C 4.543105 5.059326 4.349490 5.134535 5.135800 30 C 4.259468 4.380693 3.848675 4.428379 4.669336 31 C 3.604034 3.107280 2.563102 3.124891 3.632416 32 H 3.128628 4.454069 5.201117 6.624744 7.603797 33 H 1.080631 2.860861 3.519073 4.817722 5.829443 34 H 4.300700 2.633970 1.925158 2.514944 3.107300 35 H 4.893977 2.756400 2.167180 1.092589 2.155764 36 H 8.136105 5.727722 5.870998 4.953767 5.687203 37 H 8.550327 6.477447 6.781744 6.302591 7.069201 38 H 10.009041 8.260525 8.517899 8.265961 8.884848 39 H 8.570584 7.253337 6.931613 7.069093 7.214335 40 H 6.821227 5.133885 4.631720 4.609488 4.785447 41 H 3.857945 3.799346 2.721948 3.871902 3.835829 42 H 5.366761 6.103513 5.432287 6.186891 6.105132 43 H 4.927937 5.063785 4.697642 5.102189 5.382961 44 H 2.751298 1.090912 2.188850 2.817114 4.234469 45 H 3.312674 1.090596 2.180957 2.755732 4.191772 46 H 5.994945 4.213031 2.775182 2.167290 1.091779 47 H 6.796044 4.718852 3.511429 2.173523 1.092623 48 H 5.799536 4.243884 2.822658 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716973 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412454 3.775678 2.454074 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793710 24 C 5.537282 4.937723 3.764165 2.455449 2.420117 25 C 4.154424 3.755274 2.486269 3.722422 1.399143 26 C 3.866663 6.242879 5.754610 10.281939 6.760440 27 C 4.885346 7.247007 6.567741 10.532136 7.383045 28 C 6.141400 8.539973 7.921677 11.870665 8.765017 29 C 6.585693 8.989280 8.557558 12.909193 9.551821 30 C 5.872032 8.206539 7.956218 12.714936 9.086102 31 C 4.524479 6.840031 6.597475 11.468024 7.751228 32 H 6.774312 7.957611 7.052838 8.817857 7.121584 33 H 5.701585 7.617230 7.188102 11.214224 8.035769 34 H 2.487018 4.230343 3.210621 7.090612 3.800889 35 H 2.119611 4.263432 4.327906 9.794819 5.699090 36 H 3.490988 1.079658 2.207287 6.609304 2.937698 37 H 4.822164 2.755156 2.728328 4.586172 2.159835 38 H 6.860845 5.079868 4.649977 2.672742 3.404138 39 H 6.179308 5.874423 4.633319 2.675159 3.403461 40 H 3.774506 4.019700 2.683993 4.596739 2.149219 41 H 4.908746 7.154316 6.300314 9.778808 6.929016 42 H 7.651471 10.057408 9.635881 13.929382 10.624353 43 H 6.513393 8.760462 8.651379 13.601957 9.856092 44 H 3.364951 5.100212 4.956963 9.801770 6.065862 45 H 2.568495 3.917391 3.500303 8.041214 4.420164 46 H 2.772275 4.813608 4.207717 8.592586 5.106673 47 H 2.698928 4.504273 4.415901 9.460037 5.607655 48 H 3.440136 5.718227 5.414463 10.252786 6.540366 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013335 9.053795 9.017386 7.926571 6.721321 27 C 8.694425 9.601429 9.366920 8.164333 7.084960 28 C 10.077653 10.985415 10.729317 9.507204 8.451357 29 C 10.826231 11.833643 11.705052 10.538859 9.401734 30 C 10.295041 11.402333 11.435772 10.363499 9.137747 31 C 8.936950 10.068071 10.160374 9.137836 7.880402 32 H 7.866710 8.298203 8.033290 7.295676 6.810101 33 H 9.035101 9.989362 10.047263 9.157483 8.112862 34 H 5.114257 5.997732 5.838536 4.730281 3.554187 35 H 6.792634 8.061675 8.388939 7.537091 6.164096 36 H 2.942399 4.260641 5.270331 5.276466 4.277080 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259316 9.051454 8.684880 7.429749 6.452044 42 H 11.904653 12.901152 12.745071 11.559515 10.443934 43 H 11.017392 12.176837 12.294180 11.268724 10.010361 44 H 7.000581 8.155015 8.480632 7.729003 6.503530 45 H 5.335907 6.428340 6.731751 6.032379 4.856160 46 H 6.466289 7.451869 7.321292 6.158900 4.928198 47 H 6.815207 7.969893 8.109973 7.133787 5.818935 48 H 7.846034 8.947710 8.940553 7.825786 6.543736 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593582 5.534386 6.330517 7.105640 7.152871 33 H 3.019764 3.469944 3.845114 3.858304 3.447568 34 H 3.197826 3.606701 4.991607 5.875735 5.636248 35 H 2.754178 4.036325 4.995204 5.050249 4.094279 36 H 7.295963 8.321784 9.609455 10.027787 9.200206 37 H 8.305062 9.126344 10.494359 11.127877 10.472518 38 H 10.023833 10.615959 12.000488 12.818265 12.341286 39 H 8.158863 8.213234 9.504300 10.629256 10.594883 40 H 5.918614 6.168120 7.513245 8.512975 8.339954 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975962 4.909029 4.966077 4.040701 45 H 3.460738 4.470274 5.690247 6.117329 5.424887 46 H 3.333211 3.681692 4.778952 5.486063 5.257814 47 H 4.013779 4.746856 5.674721 6.000390 5.437288 48 H 2.671094 3.207123 3.963392 4.282215 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445929 0.000000 33 H 2.996476 4.159735 0.000000 34 H 4.437078 4.940162 4.869720 0.000000 35 H 2.818409 7.125876 4.747582 3.513627 0.000000 36 H 7.836484 8.765709 8.550610 5.269018 5.208829 37 H 9.093231 8.317895 9.210054 5.642253 6.802845 38 H 10.992920 9.038543 10.823502 7.017087 8.929203 39 H 9.444486 7.353377 9.433184 5.014712 8.076478 40 H 7.139853 6.469380 7.535075 2.781776 5.624273 41 H 3.366510 5.177432 4.032921 3.162782 4.519465 42 H 3.386875 7.870681 4.620449 6.928484 6.058366 43 H 2.134826 7.948898 3.989403 6.558163 4.566265 44 H 2.807692 5.157414 2.724693 3.622865 2.577268 45 H 4.108365 4.585918 3.808690 2.526597 3.065613 46 H 4.264084 7.361921 6.146322 2.675801 3.060784 47 H 4.441084 8.569708 6.762597 3.924951 2.517533 48 H 3.087273 7.838028 5.632236 3.766523 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728218 2.460337 0.000000 39 H 6.286956 4.955021 4.298850 0.000000 40 H 4.741853 4.295193 4.955271 2.475047 0.000000 41 H 8.230026 8.803041 10.088258 7.376111 5.490768 42 H 11.091914 12.211030 13.890083 11.609668 9.535648 43 H 9.704473 11.110615 13.083695 11.552947 9.254539 44 H 5.990851 6.998220 8.950609 8.256244 6.085219 45 H 4.823604 5.433657 7.239528 6.611089 4.565678 46 H 5.825041 6.905016 8.480383 6.379110 4.037475 47 H 5.396783 7.009146 8.906331 7.543214 5.144400 48 H 6.716272 8.127393 9.939364 8.087513 5.699634 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962425 4.521262 0.000000 45 H 4.539024 7.172132 6.078912 1.773605 0.000000 46 H 3.520140 6.447656 6.092937 4.761678 4.400293 47 H 4.914610 6.921828 6.018965 4.921170 4.846920 48 H 3.562728 5.185058 4.589834 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729429 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5983093517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558593985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000321 -0.000071 0.000025 Rot= 1.000000 0.000001 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2812 392. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2127 323. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 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 -0.000000117 0.000000113 0.000000107 2 9 0.000000240 0.000000917 0.000000555 3 9 -0.000000011 0.000000828 0.000000021 4 8 0.000000068 0.000000086 -0.000000242 5 7 0.000000318 0.000000295 0.000000071 6 7 0.000000383 -0.000000265 0.000000421 7 7 0.000000429 -0.000000239 0.000000463 8 7 -0.000000196 -0.000000271 0.000000204 9 7 -0.000000089 -0.000001933 -0.000000962 10 6 0.000000691 -0.000000364 0.000000788 11 6 0.000000239 0.000000033 0.000000847 12 6 0.000000067 -0.000000044 0.000000457 13 6 0.000000026 0.000000653 0.000000073 14 6 -0.000000506 0.000000139 -0.000000219 15 6 -0.000000144 0.000000714 -0.000000136 16 6 0.000000252 0.000000432 -0.000000395 17 6 0.000000048 -0.000000123 0.000000034 18 6 -0.000000014 -0.000000344 -0.000000404 19 6 0.000000076 -0.000001590 -0.000000882 20 6 -0.000000215 -0.000000633 -0.000000330 21 6 -0.000000108 -0.000000837 -0.000000654 22 6 -0.000000096 -0.000001257 -0.000000377 23 6 -0.000000399 -0.000001237 -0.000000925 24 6 0.000000044 -0.000001133 -0.000000933 25 6 -0.000000424 -0.000000591 -0.000000565 26 6 -0.000000165 0.000000640 0.000000308 27 6 -0.000000101 0.000000765 0.000000088 28 6 -0.000000242 0.000000999 0.000000307 29 6 -0.000000145 0.000001124 0.000000525 30 6 0.000000074 0.000001149 0.000000489 31 6 0.000000022 0.000000835 0.000000556 32 1 0.000000629 -0.000000648 0.000000541 33 1 0.000000434 0.000000232 0.000000987 34 1 -0.000000151 -0.000000128 0.000000037 35 1 0.000000085 0.000000543 0.000000326 36 1 0.000000067 -0.000000320 -0.000000218 37 1 0.000000105 -0.000000960 -0.000000305 38 1 0.000000031 -0.000001468 -0.000000612 39 1 -0.000000290 -0.000001074 -0.000000899 40 1 -0.000000260 -0.000000510 -0.000000664 41 1 -0.000000081 0.000000377 -0.000000031 42 1 -0.000000040 0.000001352 0.000000523 43 1 0.000000178 0.000001308 0.000000758 44 1 0.000000291 0.000000261 0.000000645 45 1 0.000000233 0.000000015 0.000000385 46 1 -0.000000448 0.000000418 -0.000000431 47 1 -0.000000441 0.000000790 -0.000000271 48 1 -0.000000350 0.000000949 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000093 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 DE= -4.06D-09 DEPred=-4.22D-09 R= 9.63D-01 Trust test= 9.63D-01 RLast= 9.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00120 0.00191 0.00270 Eigenvalues --- 0.00450 0.00522 0.00524 0.00598 0.01177 Eigenvalues --- 0.01236 0.01536 0.01646 0.01762 0.01827 Eigenvalues --- 0.01945 0.01983 0.02097 0.02123 0.02146 Eigenvalues --- 0.02159 0.02177 0.02193 0.02212 0.02235 Eigenvalues --- 0.02246 0.02252 0.02309 0.02365 0.02379 Eigenvalues --- 0.02543 0.02637 0.03185 0.03561 0.03688 Eigenvalues --- 0.04127 0.04376 0.04525 0.04882 0.05341 Eigenvalues --- 0.05424 0.05620 0.05733 0.06041 0.06647 Eigenvalues --- 0.07407 0.08153 0.08708 0.09146 0.10515 Eigenvalues --- 0.11588 0.12489 0.13052 0.14268 0.14441 Eigenvalues --- 0.14683 0.15064 0.15519 0.15677 0.15756 Eigenvalues --- 0.15968 0.16014 0.16017 0.16159 0.16591 Eigenvalues --- 0.16785 0.17186 0.17622 0.18422 0.19112 Eigenvalues --- 0.20230 0.20796 0.21855 0.22110 0.22483 Eigenvalues --- 0.22868 0.23084 0.23895 0.24056 0.24324 Eigenvalues --- 0.24572 0.25023 0.25704 0.26466 0.27111 Eigenvalues --- 0.28221 0.29191 0.29627 0.30189 0.31249 Eigenvalues --- 0.31930 0.32331 0.33076 0.34201 0.34297 Eigenvalues --- 0.34463 0.34541 0.34741 0.35112 0.35304 Eigenvalues --- 0.35417 0.35483 0.35496 0.35525 0.35568 Eigenvalues --- 0.35840 0.36016 0.36058 0.36629 0.37186 Eigenvalues --- 0.38381 0.38638 0.40050 0.40613 0.41596 Eigenvalues --- 0.42212 0.42861 0.44073 0.44285 0.45271 Eigenvalues --- 0.45532 0.46111 0.46893 0.47155 0.47853 Eigenvalues --- 0.48005 0.48702 0.49095 0.50486 0.50827 Eigenvalues --- 0.51961 0.53000 0.55342 0.55552 0.59453 Eigenvalues --- 0.62263 0.66633 1.27105 Eigenvalue 1 is 1.74D-08 Eigenvector: D76 D66 D64 D75 D68 1 0.30097 0.29368 0.28712 0.27731 0.26099 D74 D65 D63 D73 D67 1 0.25715 0.25040 0.24384 0.23349 0.21771 Eigenvalue 2 is 3.10D-07 Eigenvector: D58 D57 D33 D59 D36 1 0.20917 0.19411 0.18817 0.18138 0.17457 D44 D42 D89 D66 D30 1 0.16828 0.16652 -0.16582 -0.16089 0.15962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 102 101 100 99 98 RFO step: Lambda=-4.56181068D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.67666 0.01740 0.04284 0.00483 0.25827 Iteration 1 RMS(Cart)= 0.00029790 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 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00001 0.00001 2.55465 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 -0.00001 -0.00001 2.49386 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 -0.00002 -0.00002 2.49255 R13 2.46014 0.00000 0.00000 -0.00003 -0.00003 2.46012 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60674 R15 2.19087 0.00000 0.00000 -0.00001 -0.00001 2.19087 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00002 -0.00002 2.93604 R19 2.06153 0.00000 0.00000 0.00002 0.00002 2.06154 R20 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R21 2.95613 0.00000 0.00000 0.00003 0.00003 2.95616 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88409 R23 2.90146 0.00000 0.00000 -0.00004 -0.00004 2.90142 R24 2.84627 0.00000 0.00000 -0.00003 -0.00003 2.84625 R25 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06468 R26 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06315 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06416 R29 2.58121 0.00000 0.00000 0.00004 0.00004 2.58125 R30 2.04026 0.00000 0.00000 0.00001 0.00001 2.04027 R31 2.78693 0.00000 0.00000 0.00005 0.00004 2.78698 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00001 0.00001 2.61835 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00002 -0.00002 2.64399 R38 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R39 2.64293 0.00000 0.00000 -0.00002 -0.00002 2.64291 R40 2.61951 0.00000 0.00000 0.00002 0.00002 2.61953 R41 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04849 R42 2.04769 0.00000 0.00000 0.00001 0.00000 2.04770 R43 2.63332 0.00000 0.00000 -0.00002 -0.00002 2.63329 R44 2.63557 0.00000 0.00000 -0.00003 -0.00003 2.63554 R45 2.61843 0.00000 0.00000 -0.00002 -0.00002 2.61841 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00001 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 0.00004 0.00004 1.86728 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10681 0.00000 0.00000 -0.00002 -0.00002 2.10679 A5 2.26125 0.00000 0.00000 0.00003 0.00003 2.26128 A6 1.78636 0.00000 0.00000 -0.00001 -0.00001 1.78635 A7 1.78503 0.00000 0.00000 -0.00002 -0.00002 1.78501 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 0.00003 0.00003 2.01131 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 -0.00002 -0.00002 2.14991 A12 1.92926 0.00000 0.00000 0.00002 0.00002 1.92927 A13 2.14404 0.00000 0.00000 -0.00002 -0.00002 2.14402 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00004 0.00004 1.95489 A16 1.90602 0.00000 0.00000 -0.00002 -0.00002 1.90600 A17 1.85571 0.00000 0.00000 -0.00004 -0.00004 1.85568 A18 1.92853 0.00000 0.00000 0.00002 0.00002 1.92855 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 -0.00002 -0.00002 1.91663 A22 1.92922 0.00000 0.00000 -0.00006 -0.00006 1.92916 A23 1.86681 0.00000 0.00000 0.00003 0.00003 1.86684 A24 1.91667 0.00000 0.00000 0.00003 0.00003 1.91670 A25 1.90681 0.00000 0.00000 0.00003 0.00003 1.90684 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 -0.00002 -0.00002 1.94218 A28 1.92728 0.00000 0.00000 -0.00004 -0.00004 1.92725 A29 1.88481 0.00000 0.00000 0.00002 0.00002 1.88483 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90361 A32 1.88922 0.00000 0.00000 0.00005 0.00005 1.88927 A33 1.92021 0.00000 0.00000 0.00006 0.00006 1.92027 A34 1.92793 0.00000 0.00000 -0.00003 -0.00003 1.92791 A35 1.92804 0.00000 0.00000 -0.00004 -0.00004 1.92800 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 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A78 2.08111 0.00000 0.00000 -0.00001 -0.00001 2.08110 A79 2.11989 0.00000 0.00000 0.00001 0.00001 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08491 A82 2.05093 0.00000 0.00000 0.00001 0.00001 2.05093 A83 2.14730 0.00000 0.00000 -0.00001 -0.00001 2.14729 A84 3.14011 0.00000 0.00000 -0.00017 -0.00016 3.13994 A85 3.14382 0.00000 0.00000 0.00021 0.00021 3.14403 D1 -0.00064 0.00000 0.00000 0.00008 0.00008 -0.00056 D2 3.12913 0.00000 0.00000 0.00000 0.00000 3.12913 D3 0.00840 0.00000 0.00000 -0.00009 -0.00009 0.00831 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21052 0.00000 0.00000 -0.00001 -0.00001 1.21051 D6 -0.90689 0.00000 0.00000 0.00000 0.00000 -0.90689 D7 -3.00542 0.00000 0.00000 0.00003 0.00003 -3.00539 D8 0.00667 0.00000 0.00000 0.00014 0.00014 0.00681 D9 3.08190 0.00000 -0.00001 0.00013 0.00012 3.08203 D10 -0.00844 0.00000 0.00000 -0.00011 -0.00012 -0.00856 D11 3.13698 0.00000 0.00000 0.00001 0.00001 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0.00001 0.00014 0.00015 0.30355 D68 -2.85119 0.00000 0.00000 0.00006 0.00006 -2.85113 D69 -0.01440 0.00000 0.00000 0.00008 0.00008 -0.01432 D70 3.13977 0.00000 0.00000 0.00002 0.00001 3.13978 D71 3.10201 0.00000 0.00000 -0.00001 -0.00001 3.10200 D72 -0.02701 0.00000 0.00000 -0.00008 -0.00008 -0.02708 D73 2.82943 0.00000 0.00000 0.00022 0.00022 2.82965 D74 -0.31145 0.00000 0.00000 0.00025 0.00025 -0.31120 D75 -0.32531 0.00000 0.00000 0.00029 0.00028 -0.32502 D76 2.81700 0.00000 0.00000 0.00031 0.00031 2.81731 D77 3.12943 0.00000 0.00000 0.00004 0.00004 3.12948 D78 -0.03279 0.00000 0.00000 0.00005 0.00005 -0.03274 D79 -0.01287 0.00000 0.00000 0.00002 0.00002 -0.01285 D80 3.10810 0.00000 0.00000 0.00002 0.00002 3.10812 D81 -3.13302 0.00000 0.00000 -0.00009 -0.00009 -3.13311 D82 0.00339 0.00000 0.00000 -0.00001 -0.00001 0.00337 D83 0.00927 0.00000 0.00000 -0.00006 -0.00006 0.00921 D84 -3.13751 0.00000 0.00000 0.00001 0.00001 -3.13750 D85 0.00728 0.00000 0.00000 0.00005 0.00005 0.00733 D86 3.13869 0.00000 0.00000 -0.00002 -0.00002 3.13867 D87 -3.11393 0.00000 0.00000 0.00004 0.00004 -3.11389 D88 0.01748 0.00000 0.00000 -0.00002 -0.00002 0.01746 D89 3.14011 0.00000 0.00000 -0.00022 -0.00022 3.13989 D90 0.00202 0.00000 0.00000 -0.00007 -0.00007 0.00194 D91 0.00865 0.00000 0.00000 -0.00016 -0.00016 0.00849 D92 -3.12944 0.00000 0.00000 -0.00001 -0.00001 -3.12945 D93 3.13954 0.00000 0.00000 0.00018 0.00018 3.13972 D94 0.00019 0.00000 0.00000 0.00012 0.00012 0.00030 D95 -0.00556 0.00000 0.00000 0.00003 0.00003 -0.00553 D96 3.13827 0.00000 0.00000 -0.00004 -0.00004 3.13824 D97 -0.00015 0.00000 0.00000 0.00004 0.00004 -0.00011 D98 -3.13653 0.00000 0.00000 -0.00004 -0.00004 -3.13657 D99 3.13919 0.00000 0.00000 0.00010 0.00010 3.13929 D100 0.00281 0.00000 0.00000 0.00003 0.00003 0.00284 D101 -3.10663 0.00000 0.00000 0.00002 0.00002 -3.10660 D102 0.02493 0.00000 0.00000 0.00001 0.00001 0.02493 D103 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D104 3.13225 0.00000 0.00000 -0.00003 -0.00003 3.13222 D105 -0.02620 0.00000 0.00000 0.00000 -0.00001 -0.02620 D106 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10457 D107 -3.13262 0.00000 0.00000 0.00003 0.00003 -3.13259 D108 -0.00184 0.00000 0.00000 0.00002 0.00002 -0.00181 D109 3.14068 0.00000 0.00000 -0.00003 -0.00004 3.14064 D110 0.00093 0.00000 0.00000 -0.00002 -0.00002 0.00092 D111 0.00921 0.00000 0.00000 -0.00002 -0.00002 0.00919 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00005 0.00005 -3.14115 D114 -0.00108 0.00000 0.00000 0.00002 0.00002 -0.00106 D115 -0.00146 0.00000 0.00000 0.00003 0.00003 -0.00143 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D117 0.00034 0.00000 0.00000 -0.00002 -0.00002 0.00032 D118 3.14133 0.00000 0.00000 -0.00005 -0.00005 3.14128 D119 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D120 0.00124 0.00000 0.00000 -0.00002 -0.00002 0.00122 D121 3.13231 0.00000 0.00000 -0.00001 -0.00001 3.13230 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00132 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13968 0.00000 0.00000 0.00002 0.00002 -3.13966 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001713 0.000006 NO RMS Displacement 0.000298 0.000004 NO Predicted change in Energy=-1.793697D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988662 7.925068 6.666639 2 9 0 -2.031976 10.800296 2.837577 3 9 0 2.387567 9.510110 -0.021478 4 8 0 1.075778 8.398395 4.442527 5 7 0 1.120498 11.153597 5.092967 6 7 0 2.126028 10.890610 5.957423 7 7 0 2.739860 12.499566 4.489716 8 7 0 -0.505293 7.357804 6.483400 9 7 0 3.779541 4.285473 11.994699 10 6 0 3.068529 11.722354 5.555562 11 6 0 1.508359 12.107607 4.226016 12 6 0 -0.107097 10.392470 5.135284 13 6 0 -0.066086 9.167900 4.179936 14 6 0 -1.360605 8.308896 4.362871 15 6 0 -1.357806 7.090910 3.428069 16 6 0 -1.491235 7.853075 5.792454 17 6 0 -2.205519 7.240708 8.035310 18 6 0 -0.886526 7.012500 7.763340 19 6 0 2.993281 4.750572 11.280845 20 6 0 0.112960 6.438048 8.683167 21 6 0 -0.104223 6.415510 10.065639 22 6 0 0.834515 5.860698 10.920482 23 6 0 2.016677 5.324700 10.398183 24 6 0 2.249284 5.351717 9.019358 25 6 0 1.301662 5.905285 8.172533 26 6 0 0.048599 9.657419 2.738931 27 6 0 1.174482 9.344461 1.979835 28 6 0 1.292180 9.826351 0.686073 29 6 0 0.322377 10.622871 0.099509 30 6 0 -0.806423 10.942098 0.845852 31 6 0 -0.921935 10.458307 2.137480 32 1 0 4.026343 11.775004 6.052828 33 1 0 0.868743 12.478437 3.437889 34 1 0 0.945437 7.984449 5.312458 35 1 0 -2.220516 8.939503 4.124929 36 1 0 -2.753378 7.027903 8.940978 37 1 0 -1.004950 6.851266 10.484391 38 1 0 0.662118 5.848481 11.990591 39 1 0 3.167556 4.938453 8.618009 40 1 0 1.476219 5.923827 7.103251 41 1 0 1.955965 8.733070 2.410430 42 1 0 0.450927 10.983149 -0.913877 43 1 0 -1.596879 11.561403 0.438910 44 1 0 -0.943401 11.045965 4.882998 45 1 0 -0.223351 10.055366 6.165942 46 1 0 -0.470122 6.481954 3.610166 47 1 0 -2.246858 6.478402 3.596137 48 1 0 -1.352007 7.410997 2.383731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883021 0.000000 3 F 8.726231 5.419515 0.000000 4 O 4.657293 4.243009 4.783727 0.000000 5 N 5.457567 3.892261 5.519426 2.831291 0.000000 6 N 5.954619 5.199096 6.141778 3.099850 1.351865 7 N 7.647287 5.327993 5.423267 4.426172 2.190406 8 N 2.553916 5.241521 7.437372 2.783483 4.357127 9 N 9.351120 12.651858 13.176605 9.014530 10.093341 10 C 7.234876 5.852588 6.038303 4.032196 2.081419 11 C 6.608591 4.021293 5.055809 3.740623 1.346171 12 C 4.091031 3.025052 5.796042 2.419802 1.445024 13 C 4.033581 2.886411 4.877438 1.401765 2.486886 14 C 2.846971 2.997388 5.891877 2.439326 3.844637 15 C 3.720732 3.816115 5.637351 2.942953 5.041756 16 C 1.735417 4.208303 7.182804 2.951140 4.266600 17 C 1.718989 6.302159 9.547694 5.001524 5.918655 18 C 2.540573 6.318433 8.806880 4.098675 5.320500 19 C 8.194630 11.538681 12.278543 7.984111 9.099225 20 C 3.987188 7.602689 9.506958 4.770011 6.011745 21 C 4.706586 8.671070 10.841379 6.078127 6.976882 22 C 6.080583 9.896957 11.638585 6.961466 7.877595 23 C 6.763117 10.175289 11.234970 6.767772 7.932496 24 C 6.292336 9.286044 9.952290 5.621988 7.095951 25 C 4.975351 7.970949 9.017526 4.492168 6.087802 26 C 5.258601 2.375856 3.621095 2.354247 2.988144 27 C 6.427486 3.624438 2.346118 2.640007 3.601039 28 C 7.596555 4.077690 1.341831 4.024529 4.605624 29 C 7.833793 3.615450 2.349018 4.937379 5.084613 30 C 6.909863 2.342874 3.606165 4.790530 4.668591 31 C 5.585870 1.356202 4.063617 3.680671 3.659216 32 H 8.025526 6.927563 6.686743 4.764493 3.122726 33 H 6.785100 3.404513 4.804686 4.207007 2.134916 34 H 4.161065 4.787381 5.732212 0.972173 3.181560 35 H 2.842432 2.270544 6.225168 3.355476 4.123310 36 H 2.456192 7.211302 10.626208 6.064383 6.843644 37 H 4.434342 8.667374 11.355699 6.574736 7.217689 38 H 6.781215 10.749711 12.675745 7.977872 8.713874 39 H 7.115246 9.737028 9.805568 5.812175 7.432657 40 H 4.912306 7.367724 8.028309 3.655583 5.614114 41 H 6.574003 4.512156 2.589256 2.239677 3.708499 42 H 8.868307 4.502406 2.591678 5.980172 6.046450 43 H 7.344699 2.553860 4.505060 5.759919 5.404691 44 H 4.135755 2.330042 6.124384 3.358678 2.077342 45 H 3.526445 3.860577 6.737830 2.720928 2.040420 46 H 4.215169 4.656647 5.524940 2.599111 5.152963 47 H 3.474348 4.393216 6.614854 3.929714 5.952901 48 H 4.613698 3.486499 4.916881 3.332827 5.240257 6 7 8 9 10 6 N 0.000000 7 N 2.262674 0.000000 8 N 4.436353 6.398712 0.000000 9 N 9.100035 11.174839 7.627151 0.000000 10 C 1.319696 1.359452 5.716851 9.862820 0.000000 11 C 2.204624 1.319001 5.631271 11.255953 2.085724 12 C 2.431236 3.600247 3.344425 9.972609 3.468404 13 C 3.306442 4.366841 2.962313 9.984862 4.271229 14 C 4.622170 5.864436 2.476445 10.042600 5.717642 15 C 5.742165 6.868153 3.183246 10.375449 6.750477 16 C 4.726355 6.417879 1.301837 8.886883 5.984888 17 C 6.033383 8.042612 2.304974 7.760870 7.351863 18 C 5.232261 7.346780 1.379427 6.863909 6.534483 19 C 8.172578 10.306822 6.484841 1.159357 9.021656 20 C 5.595305 7.824809 2.463161 5.389215 6.814777 21 C 6.471320 8.729002 3.725750 4.831350 7.653087 22 C 7.183312 9.437143 4.870740 3.508340 8.254223 23 C 7.121212 9.322643 5.081276 2.595485 8.092425 24 C 6.330085 8.476442 4.247724 3.511583 7.297538 25 C 5.517224 7.688700 2.868461 4.834524 6.618810 26 C 4.024322 4.287882 4.429004 11.333445 4.617071 27 C 4.372325 4.324882 5.201014 11.518558 4.693359 28 C 5.441974 4.869246 6.552376 12.836405 5.519254 29 C 6.135145 5.351647 7.218017 13.914386 6.206346 30 C 5.893223 5.317854 6.687286 13.770930 6.148611 31 C 4.906010 4.807129 5.354786 12.544820 5.404156 32 H 2.098202 2.150197 6.342932 9.563462 1.080488 33 H 3.232648 2.146594 6.114246 12.199033 3.145673 34 H 3.202429 4.927793 1.966827 8.146589 4.305642 35 H 5.104636 6.116572 3.317552 10.935902 6.145321 36 H 6.901501 8.940274 3.347000 7.715255 8.209355 37 H 6.827355 9.047819 4.063762 5.635218 8.038289 38 H 7.997826 10.238021 5.828383 3.487310 9.038960 39 H 6.602399 8.625320 4.888725 3.493271 7.443769 40 H 5.138492 7.188024 2.523270 5.649403 6.209163 41 H 4.155125 4.373147 4.953608 10.722162 4.479450 42 H 7.073139 6.061151 8.293202 14.918776 7.017970 43 H 6.690590 6.008035 7.442961 14.675875 6.926187 44 H 3.255752 3.979201 4.044226 10.889753 4.123763 45 H 2.502138 4.190998 2.730772 9.126292 3.740038 46 H 5.629020 6.876718 3.003968 9.653215 6.615770 47 H 6.645704 7.868942 3.484635 10.567036 7.719566 48 H 6.080766 6.860910 4.186531 11.334566 6.941862 11 12 13 14 15 11 C 0.000000 12 C 2.525503 0.000000 13 C 3.335098 1.553687 0.000000 14 C 4.762341 2.551310 1.564331 0.000000 15 C 5.832570 3.921626 2.558853 1.535367 0.000000 16 C 5.436206 2.965845 2.521910 1.506169 2.487773 17 C 7.210432 4.769395 4.811980 3.916851 4.686974 18 C 6.648929 4.351825 4.261415 3.669957 4.361517 19 C 10.300562 8.900072 8.904798 8.914952 9.277674 20 C 7.345559 5.317269 5.269083 4.933196 5.495947 21 C 8.312737 6.334400 6.497585 6.138809 6.788591 22 C 9.181166 7.408921 7.561986 7.335836 7.902907 23 C 9.184872 7.608601 7.600966 7.532360 7.942866 24 C 8.316679 6.785849 6.583631 6.592350 6.877383 25 C 7.354354 5.598599 5.334438 5.232450 5.566724 26 C 3.216480 2.511385 1.526197 2.538021 3.006635 27 C 3.576560 3.563373 2.531922 3.630140 3.686238 28 C 4.216878 4.698292 3.805985 4.781085 4.692931 29 C 4.543023 5.059305 4.349452 5.134507 5.135862 30 C 4.259359 4.380682 3.848635 4.428351 4.669424 31 C 3.603956 3.107270 2.563055 3.124862 3.632488 32 H 3.128596 4.454056 5.201221 6.624882 7.603891 33 H 1.080633 2.860887 3.519119 4.817744 5.829500 34 H 4.300892 2.633967 1.925186 2.514917 3.107130 35 H 4.894038 2.756532 2.167201 1.092580 2.155732 36 H 8.136134 5.727689 5.871000 4.953769 5.687157 37 H 8.550620 6.477593 6.781918 6.302712 7.069201 38 H 10.009067 8.260433 8.517932 8.266025 8.884847 39 H 8.569674 7.252518 6.931173 7.068969 7.214391 40 H 6.820458 5.133084 4.631251 4.609317 4.785472 41 H 3.858005 3.799298 2.721933 3.871896 3.835799 42 H 5.366663 6.103495 5.432252 6.186869 6.105206 43 H 4.927780 5.063772 4.697601 5.102166 5.383079 44 H 2.751333 1.090920 2.188859 2.817115 4.234502 45 H 3.312676 1.090600 2.180951 2.755825 4.191770 46 H 5.995134 4.213064 2.775282 2.167312 1.091773 47 H 6.796054 4.718842 3.511407 2.173484 1.092623 48 H 5.799470 4.243822 2.822526 2.173314 1.092306 16 17 18 19 20 16 C 0.000000 17 C 2.432201 0.000000 18 C 2.226349 1.365939 0.000000 19 C 7.736850 6.615270 5.704565 0.000000 20 C 3.596104 2.537582 1.474804 4.229865 0.000000 21 C 4.717044 3.036220 2.503792 3.720655 1.399609 22 C 5.972884 4.412534 3.775735 2.454080 2.420651 23 C 6.317505 5.203959 4.268449 1.436130 2.793737 24 C 5.537254 4.937804 3.764184 2.455449 2.420128 25 C 4.154387 3.755330 2.486268 3.722437 1.399141 26 C 3.866620 6.242850 5.754541 10.281664 6.760358 27 C 4.885319 7.246997 6.567703 10.531887 7.383002 28 C 6.141363 8.539949 7.921630 11.870403 8.764968 29 C 6.585635 8.989228 8.557484 12.908908 9.551743 30 C 5.871959 8.206465 7.956117 12.714631 9.085991 31 C 4.524398 6.839951 6.597359 11.467706 7.751097 32 H 6.774437 7.957775 7.052913 8.817144 7.121541 33 H 5.701531 7.617164 7.187974 11.213632 8.035574 34 H 2.486970 4.230319 3.210544 7.090365 3.800796 35 H 2.119627 4.263474 4.327922 9.794793 5.699116 36 H 3.491005 1.079662 2.207307 6.609486 2.937735 37 H 4.822278 2.755181 2.728395 4.586187 2.159833 38 H 6.860920 5.079949 4.650042 2.672725 3.404147 39 H 6.179248 5.874508 4.633325 2.675139 3.403467 40 H 3.774383 4.019714 2.683932 4.596771 2.149194 41 H 4.908733 7.154325 6.300298 9.778578 6.928999 42 H 7.651421 10.057362 9.635815 13.929101 10.624285 43 H 6.513317 8.760374 8.651266 13.601638 9.855967 44 H 3.364785 5.100000 4.956657 9.801117 6.065483 45 H 2.568484 3.917376 3.500074 8.040510 4.419787 46 H 2.772188 4.813441 4.207580 8.592565 5.106589 47 H 2.698981 4.504339 4.416032 9.460401 5.607873 48 H 3.440089 5.718202 5.414395 10.252709 6.540310 21 22 23 24 25 21 C 0.000000 22 C 1.385569 0.000000 23 C 2.408042 1.399141 0.000000 24 C 2.786638 2.423820 1.398569 0.000000 25 C 2.412611 2.787729 2.408701 1.386195 0.000000 26 C 8.013363 9.053758 9.017202 7.926276 6.721065 27 C 8.694485 9.601424 9.366769 8.164073 7.084746 28 C 10.077700 10.985399 10.729158 9.506947 8.451150 29 C 10.826247 11.833598 11.704869 10.538584 9.401508 30 C 10.295026 11.402258 11.435562 10.363200 9.137493 31 C 8.936922 10.067982 10.160147 9.137513 7.880118 32 H 7.866919 8.298243 8.032888 7.294989 6.809600 33 H 9.035089 9.989237 10.046860 9.156901 8.112374 34 H 5.114302 5.997713 5.838358 4.729948 3.553850 35 H 6.792737 8.061749 8.388941 7.537026 6.164035 36 H 2.942433 4.260726 5.270462 5.276587 4.277163 37 H 1.084687 2.134253 3.386453 3.871047 3.400003 38 H 2.148078 1.083976 2.155212 3.405010 3.871667 39 H 3.870641 3.405142 2.154699 1.084016 2.148202 40 H 3.393419 3.871307 3.392289 2.143923 1.083595 41 H 8.259400 9.051472 8.684749 7.429503 6.451846 42 H 11.904676 12.901113 12.744894 11.559251 10.443721 43 H 11.017357 12.176743 12.293957 11.268419 10.010102 44 H 7.000365 8.154704 8.480106 7.728336 6.502918 45 H 5.335765 6.428062 6.731181 6.031602 4.855435 46 H 6.466176 7.451762 7.321242 6.158893 4.928181 47 H 6.815372 7.970097 8.110277 7.134145 5.819266 48 H 7.845998 8.947650 8.940477 7.825694 6.543651 26 27 28 29 30 26 C 0.000000 27 C 1.393478 0.000000 28 C 2.406087 1.385601 0.000000 29 C 2.823756 2.428177 1.385287 0.000000 30 C 2.442378 2.786099 2.382132 1.390368 0.000000 31 C 1.394669 2.379174 2.721811 2.393474 1.384088 32 H 5.593615 5.534432 6.330479 7.105547 7.152759 33 H 3.019822 3.470044 3.845172 3.858293 3.447488 34 H 3.197841 3.606726 4.991620 5.875739 5.636246 35 H 2.754138 4.036264 4.995124 5.050152 4.094190 36 H 7.295946 8.321781 9.609438 10.027744 9.200143 37 H 8.305216 9.126523 10.494521 11.128009 10.472619 38 H 10.023853 10.616008 12.000523 12.818271 12.341262 39 H 8.158436 8.212831 9.503903 10.628852 10.594465 40 H 5.918200 6.167752 7.512904 8.512624 8.339577 41 H 2.144849 1.081631 2.146923 3.402986 3.867621 42 H 3.906717 3.403293 2.146096 1.083179 2.163160 43 H 3.409230 3.869073 3.379076 2.163233 1.083495 44 H 2.740282 3.976040 4.909119 4.966182 4.040804 45 H 3.460741 4.470214 5.690188 6.117311 5.424908 46 H 3.333422 3.681935 4.779228 5.486343 5.258081 47 H 4.013735 4.746818 5.674682 6.000333 5.437233 48 H 2.671006 3.206954 3.963294 4.282214 3.889911 31 32 33 34 35 31 C 0.000000 32 H 6.445859 0.000000 33 H 2.996417 4.159707 0.000000 34 H 4.437064 4.940490 4.869889 0.000000 35 H 2.818338 7.126017 4.747589 3.513632 0.000000 36 H 7.836418 8.765900 8.550560 5.269001 5.208886 37 H 9.093325 8.318405 9.210265 5.642429 6.803021 38 H 10.992885 9.038734 10.823481 7.017128 8.929314 39 H 9.444044 7.352285 9.432367 5.014237 8.076354 40 H 7.139435 6.468600 7.534376 2.781156 5.624105 41 H 3.366489 5.177538 4.033050 3.162810 4.519415 42 H 3.386885 7.870554 4.620424 6.928491 6.058273 43 H 2.134833 7.948732 3.989250 6.558158 4.566182 44 H 2.807787 5.157359 2.724735 3.622847 2.577377 45 H 4.108392 4.585831 3.808703 2.526499 3.065869 46 H 4.264308 7.362145 6.146548 2.675649 3.060786 47 H 4.441030 8.569852 6.762576 3.924879 2.517406 48 H 3.087345 7.837952 5.632222 3.766237 2.474350 36 37 38 39 40 36 H 0.000000 37 H 2.338872 0.000000 38 H 4.728297 2.460353 0.000000 39 H 6.287095 4.955001 4.298799 0.000000 40 H 4.741910 4.295166 4.955252 2.475091 0.000000 41 H 8.230040 8.803241 10.088329 7.375710 5.490407 42 H 11.091876 12.211165 13.890094 11.609275 9.535319 43 H 9.704395 11.110691 13.083650 11.552530 9.254168 44 H 5.990663 6.998207 8.950386 8.255420 6.084437 45 H 4.823629 5.433798 7.239370 6.610119 4.564723 46 H 5.824850 6.904882 8.480258 6.379152 4.037498 47 H 5.396836 7.009236 8.906503 7.543640 5.144774 48 H 6.716256 8.127388 9.939312 8.087407 5.699510 41 42 43 44 45 41 H 0.000000 42 H 4.287075 0.000000 43 H 4.950662 2.521492 0.000000 44 H 4.457510 5.962538 4.521352 0.000000 45 H 4.538915 7.172118 6.078949 1.773613 0.000000 46 H 3.520339 6.447950 6.093213 4.761753 4.400246 47 H 4.914585 6.921779 6.018925 4.921142 4.846973 48 H 3.562480 5.185081 4.590006 4.430156 4.750966 46 47 48 46 H 0.000000 47 H 1.776794 0.000000 48 H 1.773411 1.772123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329244 0.0729473 0.0654514 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6141072370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5716569775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000062 -0.000104 0.000147 Rot= 1.000000 0.000005 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3671 3560. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3129 1507. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534201 A.U. after 6 cycles NFock= 6 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 0.000002073 0.000007166 0.000002783 2 9 0.000000692 0.000001686 -0.000001499 3 9 -0.000000506 -0.000000575 -0.000000905 4 8 0.000013898 0.000003164 -0.000012661 5 7 0.000012906 -0.000013448 -0.000011386 6 7 -0.000011431 0.000016698 0.000008344 7 7 0.000000030 -0.000002572 0.000006343 8 7 0.000007724 -0.000008293 0.000019446 9 7 0.000013213 0.000000945 0.000000153 10 6 0.000017629 -0.000008660 -0.000005096 11 6 -0.000022411 0.000006067 0.000003707 12 6 -0.000007260 0.000011450 0.000003190 13 6 -0.000000521 -0.000016114 0.000012198 14 6 0.000014184 0.000010663 0.000002253 15 6 -0.000008434 -0.000003715 -0.000005300 16 6 -0.000021331 -0.000002660 -0.000002891 17 6 0.000017401 -0.000011862 -0.000008058 18 6 -0.000008342 0.000002571 0.000016835 19 6 -0.000027527 -0.000013196 -0.000000659 20 6 -0.000002056 0.000000986 -0.000007561 21 6 -0.000004257 -0.000003542 -0.000002006 22 6 -0.000007760 0.000007460 0.000001609 23 6 0.000014759 0.000006873 -0.000004188 24 6 -0.000002027 0.000003477 -0.000013221 25 6 0.000003101 -0.000001001 0.000000490 26 6 -0.000000495 0.000001377 0.000009578 27 6 0.000009168 -0.000005454 0.000003704 28 6 -0.000001301 0.000005289 -0.000007277 29 6 -0.000002233 0.000005470 -0.000001439 30 6 0.000001989 0.000000531 -0.000000473 31 6 -0.000007353 0.000008084 -0.000008102 32 1 0.000005008 -0.000001918 0.000002560 33 1 0.000002264 -0.000001303 0.000000038 34 1 -0.000005441 0.000004829 0.000002245 35 1 -0.000004483 0.000003696 0.000002964 36 1 0.000001178 0.000001324 -0.000002584 37 1 0.000001281 -0.000002292 0.000001343 38 1 -0.000002855 0.000000155 0.000002827 39 1 0.000002002 -0.000003181 -0.000004669 40 1 0.000004083 -0.000004715 0.000002205 41 1 0.000001226 -0.000001196 0.000001268 42 1 -0.000001666 0.000001193 0.000003520 43 1 0.000001110 -0.000000571 0.000000474 44 1 0.000002856 -0.000003904 0.000000401 45 1 -0.000001865 -0.000000430 -0.000004040 46 1 0.000002988 0.000001576 0.000001745 47 1 -0.000000383 -0.000001168 -0.000001580 48 1 -0.000000824 -0.000000962 -0.000006630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027527 RMS 0.000007457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018268 RMS 0.000004608 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 DE= 1.77D-08 DEPred=-1.79D-10 R=-9.86D+01 Trust test=-9.86D+01 RLast= 1.21D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 0 Eigenvalues --- 0.00000 0.00000 0.00141 0.00176 0.00286 Eigenvalues --- 0.00353 0.00549 0.00611 0.01023 0.01152 Eigenvalues --- 0.01394 0.01531 0.01734 0.01876 0.01926 Eigenvalues --- 0.01939 0.01980 0.02094 0.02123 0.02157 Eigenvalues --- 0.02176 0.02188 0.02203 0.02208 0.02240 Eigenvalues --- 0.02270 0.02322 0.02343 0.02361 0.02414 Eigenvalues --- 0.02548 0.02771 0.03383 0.03670 0.03822 Eigenvalues --- 0.04381 0.04547 0.04861 0.05082 0.05378 Eigenvalues --- 0.05595 0.05632 0.05951 0.06022 0.06598 Eigenvalues --- 0.07221 0.07727 0.08270 0.09135 0.11366 Eigenvalues --- 0.12145 0.12697 0.13251 0.13588 0.14420 Eigenvalues --- 0.14926 0.15036 0.15533 0.15620 0.15851 Eigenvalues --- 0.15971 0.15973 0.16018 0.16560 0.16601 Eigenvalues --- 0.16886 0.17198 0.17731 0.18026 0.18844 Eigenvalues --- 0.20120 0.20909 0.21863 0.21995 0.22383 Eigenvalues --- 0.22930 0.23130 0.23559 0.23904 0.24251 Eigenvalues --- 0.24647 0.24963 0.25681 0.26169 0.27097 Eigenvalues --- 0.27271 0.28775 0.29073 0.30036 0.31154 Eigenvalues --- 0.31419 0.32060 0.33013 0.33521 0.34341 Eigenvalues --- 0.34491 0.34616 0.34773 0.34903 0.35096 Eigenvalues --- 0.35291 0.35409 0.35500 0.35544 0.35641 Eigenvalues --- 0.35803 0.35842 0.36059 0.36366 0.36882 Eigenvalues --- 0.37686 0.38775 0.38953 0.40522 0.41448 Eigenvalues --- 0.41816 0.42670 0.43407 0.43826 0.44780 Eigenvalues --- 0.45568 0.45791 0.47059 0.47250 0.47907 Eigenvalues --- 0.48072 0.48589 0.49519 0.50710 0.51676 Eigenvalues --- 0.52021 0.53034 0.53378 0.55607 0.59893 Eigenvalues --- 0.61569 0.66443 1.26001 Eigenvalue 1 is 2.18D-08 Eigenvector: D18 D19 D66 D17 D64 1 -0.29105 -0.29074 -0.27440 -0.26114 -0.26015 D68 D65 D15 D16 D63 1 -0.23975 -0.21190 -0.20829 -0.20798 -0.19764 Eigenvalue 2 is 4.62D-07 Eigenvector: D76 D75 D74 D73 D63 1 0.34668 0.33326 0.31119 0.29777 -0.28856 D67 D65 D2 D27 D16 1 -0.28728 -0.26188 0.15227 -0.13987 0.13519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 103 102 101 100 99 RFO step: Lambda=-1.06758519D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00501 0.88976 0.03233 0.07511 -0.00221 Iteration 1 RMS(Cart)= 0.00031056 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 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 -0.00001 2.56284 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55465 0.00000 -0.00001 0.00000 -0.00001 2.55464 R8 2.54389 -0.00001 -0.00001 0.00000 -0.00001 2.54388 R9 2.73070 0.00000 -0.00001 0.00000 -0.00001 2.73070 R10 2.49386 0.00000 0.00001 0.00000 0.00001 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49255 0.00001 0.00002 0.00000 0.00002 2.49257 R13 2.46012 0.00002 0.00003 0.00000 0.00003 2.46015 R14 2.60674 -0.00001 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00001 0.00001 0.00000 0.00001 2.19088 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 -0.00001 2.04209 R18 2.93604 0.00000 0.00002 0.00000 0.00002 2.93607 R19 2.06154 0.00000 -0.00001 0.00000 -0.00002 2.06152 R20 2.06094 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95616 0.00000 -0.00003 0.00000 -0.00003 2.95613 R22 2.88409 0.00001 0.00003 0.00000 0.00004 2.88413 R23 2.90142 0.00001 0.00004 0.00000 0.00004 2.90146 R24 2.84625 0.00001 0.00003 0.00000 0.00003 2.84628 R25 2.06468 0.00000 0.00002 0.00000 0.00002 2.06469 R26 2.06315 0.00000 0.00001 0.00000 0.00001 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06416 0.00001 0.00001 0.00000 0.00001 2.06417 R29 2.58125 -0.00002 -0.00004 0.00000 -0.00004 2.58121 R30 2.04027 0.00000 -0.00001 0.00000 -0.00001 2.04026 R31 2.78698 -0.00002 -0.00004 0.00000 -0.00004 2.78693 R32 2.71389 -0.00001 -0.00001 0.00000 -0.00001 2.71388 R33 2.64488 0.00000 -0.00001 0.00000 -0.00001 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00001 2.64400 R35 2.61835 -0.00001 -0.00001 0.00000 -0.00001 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64399 0.00001 0.00002 0.00000 0.00002 2.64401 R38 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R39 2.64291 0.00001 0.00002 0.00000 0.00002 2.64293 R40 2.61953 -0.00001 -0.00002 0.00000 -0.00001 2.61952 R41 2.04849 0.00000 0.00001 0.00000 0.00001 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63329 0.00001 0.00002 0.00000 0.00003 2.63332 R44 2.63554 0.00001 0.00003 0.00000 0.00003 2.63557 R45 2.61841 0.00001 0.00002 0.00000 0.00002 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61782 R48 2.62741 0.00000 -0.00001 0.00000 -0.00001 2.62740 R49 2.04691 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 -0.00001 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86728 -0.00001 -0.00004 0.00001 -0.00004 1.86724 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10679 0.00000 0.00002 0.00000 0.00002 2.10681 A5 2.26128 -0.00001 -0.00003 0.00000 -0.00003 2.26125 A6 1.78635 0.00001 0.00001 0.00000 0.00001 1.78636 A7 1.78501 0.00001 0.00002 0.00000 0.00002 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01131 -0.00001 -0.00003 0.00000 -0.00003 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14991 0.00001 0.00002 0.00000 0.00002 2.14994 A12 1.92927 -0.00001 -0.00002 0.00000 -0.00002 1.92926 A13 2.14402 0.00000 0.00002 0.00000 0.00002 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95489 -0.00001 -0.00004 0.00000 -0.00005 1.95484 A16 1.90600 0.00000 0.00003 0.00001 0.00003 1.90603 A17 1.85568 0.00000 0.00004 0.00000 0.00004 1.85571 A18 1.92855 0.00000 -0.00002 0.00000 -0.00002 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91663 0.00000 0.00002 0.00000 0.00002 1.91665 A22 1.92916 0.00001 0.00006 0.00000 0.00006 1.92922 A23 1.86684 0.00000 -0.00003 0.00000 -0.00002 1.86681 A24 1.91670 0.00000 -0.00003 0.00000 -0.00003 1.91667 A25 1.90684 0.00000 -0.00003 0.00000 -0.00003 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94218 0.00000 0.00002 0.00000 0.00002 1.94219 A28 1.92725 0.00001 0.00004 -0.00001 0.00003 1.92727 A29 1.88483 0.00000 -0.00002 0.00000 -0.00002 1.88481 A30 1.91555 0.00000 0.00000 0.00001 0.00001 1.91556 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88927 0.00000 -0.00005 0.00000 -0.00005 1.88922 A33 1.92027 -0.00001 -0.00006 0.00001 -0.00006 1.92021 A34 1.92791 0.00000 0.00003 0.00000 0.00002 1.92793 A35 1.92800 0.00001 0.00004 0.00000 0.00004 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 -0.00001 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 0.00001 0.00000 0.00000 0.00001 2.15702 A42 1.92613 0.00001 0.00001 0.00001 0.00002 1.92615 A43 2.11202 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24476 0.00000 0.00000 -0.00001 -0.00001 2.24475 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11433 -0.00001 -0.00005 0.00000 -0.00005 2.11428 A49 2.09032 0.00001 0.00003 0.00000 0.00003 2.09035 A50 2.07853 0.00001 0.00002 0.00000 0.00002 2.07855 A51 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10682 A52 2.09869 0.00000 0.00001 0.00000 0.00001 2.09870 A53 2.07749 0.00000 -0.00001 0.00000 0.00000 2.07749 A54 2.08924 0.00000 -0.00001 0.00000 -0.00002 2.08922 A55 2.10114 0.00000 -0.00001 0.00000 -0.00001 2.10113 A56 2.09276 0.00000 0.00002 0.00000 0.00002 2.09278 A57 2.09241 -0.00001 -0.00001 0.00000 -0.00001 2.09240 A58 2.09504 0.00000 0.00000 0.00000 -0.00001 2.09503 A59 2.09573 0.00000 0.00002 0.00000 0.00002 2.09575 A60 2.09012 0.00000 -0.00001 0.00000 -0.00002 2.09010 A61 2.09271 0.00000 0.00002 0.00000 0.00002 2.09273 A62 2.10036 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10587 0.00000 -0.00001 0.00000 -0.00001 2.10586 A64 2.08345 0.00001 0.00004 0.00000 0.00004 2.08349 A65 2.09386 -0.00001 -0.00003 0.00000 -0.00003 2.09383 A66 2.09789 0.00000 -0.00001 0.00000 -0.00001 2.09787 A67 2.14013 0.00001 0.00003 0.00000 0.00003 2.14016 A68 2.04463 0.00000 -0.00001 0.00000 -0.00001 2.04462 A69 2.09343 0.00000 -0.00001 0.00000 -0.00001 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00001 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 -0.00001 0.00000 -0.00001 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13633 0.00000 0.00001 0.00000 0.00001 2.13633 A75 2.06360 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09937 0.00000 0.00001 0.00000 0.00001 2.09939 A77 2.12022 0.00000 -0.00001 0.00000 -0.00001 2.12021 A78 2.08110 0.00000 0.00001 0.00000 0.00001 2.08111 A79 2.11989 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08491 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 -0.00001 0.00000 -0.00001 2.05092 A83 2.14729 0.00000 0.00001 0.00000 0.00001 2.14730 A84 3.13994 0.00001 0.00016 0.00000 0.00016 3.14010 A85 3.14403 -0.00002 -0.00021 0.00001 -0.00020 3.14383 D1 -0.00056 0.00000 -0.00008 0.00000 -0.00008 -0.00064 D2 3.12913 0.00000 0.00000 -0.00002 -0.00002 3.12911 D3 0.00831 0.00000 0.00009 0.00001 0.00009 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00001 -3.11024 D5 1.21051 0.00000 0.00002 -0.00001 0.00000 1.21051 D6 -0.90689 0.00000 0.00000 -0.00001 -0.00001 -0.90690 D7 -3.00539 0.00000 -0.00002 -0.00001 -0.00003 -3.00542 D8 0.00681 -0.00001 -0.00014 0.00000 -0.00014 0.00667 D9 3.08203 -0.00001 -0.00013 -0.00001 -0.00013 3.08189 D10 -0.00856 0.00001 0.00012 0.00000 0.00012 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-0.00011 0.00001 -0.00010 -1.05553 D48 -0.03573 0.00000 0.00006 0.00001 0.00007 -0.03567 D49 -3.14108 0.00000 0.00003 0.00000 0.00003 -3.14105 D50 2.03792 0.00000 0.00006 0.00001 0.00006 2.03798 D51 -1.06743 0.00000 0.00002 0.00001 0.00003 -1.06740 D52 -2.13561 0.00000 0.00000 0.00001 0.00001 -2.13561 D53 1.04222 0.00000 -0.00003 0.00000 -0.00003 1.04220 D54 1.00235 0.00000 -0.00016 0.00002 -0.00014 1.00221 D55 3.10043 0.00000 -0.00018 0.00002 -0.00016 3.10027 D56 -1.08968 0.00000 -0.00014 0.00002 -0.00013 -1.08980 D57 -1.13620 0.00000 -0.00022 0.00003 -0.00019 -1.13639 D58 0.96187 -0.00001 -0.00024 0.00003 -0.00021 0.96166 D59 3.05495 0.00000 -0.00020 0.00002 -0.00018 3.05477 D60 3.07992 0.00000 -0.00017 0.00002 -0.00014 3.07978 D61 -1.10519 0.00000 -0.00019 0.00002 -0.00017 -1.10535 D62 0.98789 0.00000 -0.00015 0.00002 -0.00013 0.98776 D63 2.36344 0.00000 -0.00019 -0.00001 -0.00020 2.36324 D64 -0.79124 0.00000 -0.00010 -0.00003 -0.00013 -0.79137 D65 -1.77236 0.00000 -0.00014 -0.00001 -0.00015 -1.77251 D66 1.35614 0.00000 -0.00005 -0.00003 -0.00008 1.35606 D67 0.30355 0.00000 -0.00016 -0.00001 -0.00016 0.30338 D68 -2.85113 0.00000 -0.00007 -0.00003 -0.00009 -2.85123 D69 -0.01432 0.00000 -0.00008 -0.00001 -0.00009 -0.01441 D70 3.13978 0.00000 -0.00002 0.00000 -0.00002 3.13976 D71 3.10200 0.00000 0.00001 -0.00001 0.00001 3.10200 D72 -0.02708 0.00000 0.00007 0.00000 0.00008 -0.02701 D73 2.82965 0.00000 -0.00021 -0.00001 -0.00022 2.82943 D74 -0.31120 0.00000 -0.00023 -0.00002 -0.00025 -0.31145 D75 -0.32502 0.00000 -0.00027 -0.00003 -0.00030 -0.32532 D76 2.81731 0.00000 -0.00029 -0.00003 -0.00032 2.81698 D77 3.12948 0.00000 -0.00004 0.00000 -0.00004 3.12943 D78 -0.03274 0.00000 -0.00004 0.00001 -0.00004 -0.03278 D79 -0.01285 0.00000 -0.00001 0.00000 -0.00002 -0.01287 D80 3.10812 0.00000 -0.00002 0.00001 -0.00001 3.10811 D81 -3.13311 0.00000 0.00008 0.00000 0.00008 -3.13303 D82 0.00337 0.00000 0.00001 0.00000 0.00001 0.00339 D83 0.00921 0.00000 0.00006 -0.00001 0.00005 0.00926 D84 -3.13750 0.00000 -0.00002 0.00000 -0.00001 -3.13751 D85 0.00733 0.00000 -0.00005 0.00001 -0.00004 0.00729 D86 3.13867 0.00000 0.00002 0.00001 0.00002 3.13869 D87 -3.11389 0.00000 -0.00004 0.00000 -0.00004 -3.11393 D88 0.01746 0.00000 0.00002 0.00000 0.00002 0.01747 D89 3.13989 0.00001 0.00022 0.00000 0.00022 3.14010 D90 0.00194 0.00000 0.00007 -0.00001 0.00006 0.00201 D91 0.00849 0.00000 0.00016 0.00000 0.00015 0.00865 D92 -3.12945 0.00000 0.00001 -0.00001 0.00000 -3.12945 D93 3.13972 0.00000 -0.00018 0.00000 -0.00018 3.13954 D94 0.00030 0.00000 -0.00011 0.00000 -0.00011 0.00019 D95 -0.00553 0.00000 -0.00003 0.00000 -0.00003 -0.00556 D96 3.13824 0.00000 0.00004 0.00001 0.00004 3.13828 D97 -0.00011 0.00000 -0.00004 0.00001 -0.00003 -0.00014 D98 -3.13657 0.00000 0.00004 0.00000 0.00004 -3.13653 D99 3.13929 0.00000 -0.00010 0.00000 -0.00010 3.13919 D100 0.00284 0.00000 -0.00003 -0.00001 -0.00003 0.00280 D101 -3.10660 0.00000 -0.00002 0.00000 -0.00002 -3.10663 D102 0.02493 0.00000 -0.00001 0.00000 0.00000 0.02493 D103 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D104 3.13222 0.00000 0.00002 0.00001 0.00003 3.13225 D105 -0.02620 0.00000 0.00001 -0.00001 0.00000 -0.02621 D106 3.10457 0.00000 0.00001 -0.00001 0.00001 3.10458 D107 -3.13259 0.00000 -0.00002 -0.00001 -0.00004 -3.13263 D108 -0.00181 0.00000 -0.00002 -0.00001 -0.00003 -0.00184 D109 3.14064 0.00000 0.00004 0.00001 0.00004 3.14069 D110 0.00092 0.00000 0.00002 0.00000 0.00002 0.00094 D111 0.00919 0.00000 0.00002 0.00001 0.00003 0.00922 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14115 0.00000 -0.00005 -0.00001 -0.00006 -3.14120 D114 -0.00106 0.00000 -0.00002 -0.00002 -0.00004 -0.00110 D115 -0.00143 0.00000 -0.00003 0.00000 -0.00003 -0.00146 D116 3.13866 0.00000 0.00000 -0.00001 -0.00001 3.13864 D117 0.00032 0.00000 0.00002 -0.00001 0.00002 0.00033 D118 3.14128 0.00000 0.00005 0.00000 0.00004 3.14133 D119 -3.13975 0.00000 -0.00001 0.00000 0.00000 -3.13975 D120 0.00122 0.00000 0.00002 0.00001 0.00002 0.00124 D121 3.13230 0.00000 0.00001 0.00001 0.00002 3.13232 D122 0.00132 0.00000 0.00000 0.00001 0.00002 0.00134 D123 -0.00868 0.00000 -0.00001 0.00001 0.00000 -0.00868 D124 -3.13966 0.00000 -0.00002 0.00001 -0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001809 0.000006 NO RMS Displacement 0.000311 0.000004 NO Predicted change in Energy=-1.776527D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988469 7.925256 6.666784 2 9 0 -2.032109 10.800138 2.837350 3 9 0 2.387636 9.510122 -0.021473 4 8 0 1.075932 8.398729 4.442617 5 7 0 1.120295 11.153859 5.092944 6 7 0 2.125730 10.891032 5.957550 7 7 0 2.739712 12.499713 4.489626 8 7 0 -0.505144 7.357794 6.483473 9 7 0 3.779273 4.284674 11.994626 10 6 0 3.068320 11.722639 5.555592 11 6 0 1.508199 12.107768 4.225911 12 6 0 -0.107278 10.392699 5.135202 13 6 0 -0.066053 9.168036 4.179962 14 6 0 -1.360479 8.308927 4.362932 15 6 0 -1.357630 7.090925 3.428120 16 6 0 -1.491092 7.853109 5.792535 17 6 0 -2.205329 7.240779 8.035399 18 6 0 -0.886366 7.012535 7.763420 19 6 0 2.992988 4.749931 11.280895 20 6 0 0.113082 6.438014 8.683207 21 6 0 -0.104010 6.415776 10.065694 22 6 0 0.834638 5.860859 10.920561 23 6 0 2.016597 5.324409 10.398238 24 6 0 2.249126 5.351145 9.019382 25 6 0 1.301605 5.904861 8.172553 26 6 0 0.048612 9.657482 2.738910 27 6 0 1.174552 9.344565 1.979858 28 6 0 1.292224 9.826362 0.686045 29 6 0 0.322366 10.622756 0.099398 30 6 0 -0.806483 10.941922 0.845684 31 6 0 -0.921993 10.458221 2.137342 32 1 0 4.026115 11.775316 6.052907 33 1 0 0.868666 12.478467 3.437659 34 1 0 0.945623 7.984848 5.312585 35 1 0 -2.220447 8.939486 4.125029 36 1 0 -2.753172 7.028014 8.941081 37 1 0 -1.004587 6.851843 10.484438 38 1 0 0.662300 5.848860 11.990686 39 1 0 3.167221 4.937496 8.618012 40 1 0 1.476102 5.923149 7.103259 41 1 0 1.956083 8.733272 2.410512 42 1 0 0.450896 10.982974 -0.914008 43 1 0 -1.596996 11.561094 0.438658 44 1 0 -0.943584 11.046102 4.882728 45 1 0 -0.223668 10.055679 6.165866 46 1 0 -0.469798 6.482145 3.610127 47 1 0 -2.246540 6.478249 3.596321 48 1 0 -1.352027 7.410975 2.383762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883046 0.000000 3 F 8.726230 5.419516 0.000000 4 O 4.657302 4.243061 4.783707 0.000000 5 N 5.457361 3.892361 5.519536 2.831189 0.000000 6 N 5.954316 5.199187 6.142005 3.099786 1.351859 7 N 7.647073 5.328119 5.423249 4.425883 2.190394 8 N 2.553923 5.241714 7.437406 2.783602 4.357262 9 N 9.351046 12.652239 13.176821 9.014785 10.094012 10 C 7.234608 5.852711 6.038395 4.031959 2.081431 11 C 6.608425 4.021415 5.055833 3.740426 1.346164 12 C 4.090877 3.025079 5.796105 2.419830 1.445022 13 C 4.033523 2.886476 4.877465 1.401767 2.486856 14 C 2.846979 2.997436 5.891880 2.439368 3.844580 15 C 3.720845 3.816044 5.637307 2.943090 5.041744 16 C 1.735413 4.208420 7.182820 2.951202 4.266581 17 C 1.718989 6.302282 9.547693 5.001561 5.918616 18 C 2.540572 6.318610 8.806906 4.098767 5.320592 19 C 8.194543 11.539067 12.278819 7.984415 9.099891 20 C 3.987163 7.602895 9.506992 4.770125 6.011960 21 C 4.706509 8.671168 10.841320 6.078106 6.976862 22 C 6.080501 9.897121 11.638600 6.961520 7.877726 23 C 6.763049 10.175591 11.235134 6.767992 7.932969 24 C 6.292310 9.286443 9.952555 5.622360 7.096666 25 C 4.975346 7.971310 9.017729 4.492520 6.088419 26 C 5.258580 2.375870 3.621113 2.354243 2.988164 27 C 6.427477 3.624454 2.346126 2.639983 3.601082 28 C 7.596563 4.077689 1.341833 4.024518 4.605710 29 C 7.833817 3.615439 2.349022 4.937378 5.084708 30 C 6.909888 2.342861 3.606162 4.790537 4.668684 31 C 5.585882 1.356199 4.063621 3.680694 3.659295 32 H 8.025222 6.927688 6.686838 4.764236 3.122743 33 H 6.785018 3.404652 4.804574 4.206799 2.134917 34 H 4.161068 4.787436 5.732193 0.972175 3.181412 35 H 2.842366 2.270598 6.225234 3.355503 4.123210 36 H 2.456182 7.211406 10.626200 6.064411 6.843574 37 H 4.434240 8.667341 11.355518 6.574574 7.217387 38 H 6.781111 10.749817 12.675709 7.977862 8.713875 39 H 7.115232 9.737539 9.805987 5.812706 7.433652 40 H 4.912366 7.368213 8.028641 3.656180 5.615006 41 H 6.573990 4.512184 2.589264 2.239650 3.708534 42 H 8.868330 4.502380 2.591693 5.980169 6.046550 43 H 7.344730 2.553840 4.505053 5.759929 5.404802 44 H 4.135709 2.330012 6.124332 3.358679 2.077355 45 H 3.526151 3.860531 6.737931 2.721035 2.040441 46 H 4.215380 4.656508 5.524681 2.599157 5.152868 47 H 3.474483 4.393261 6.614853 3.929794 5.952880 48 H 4.613752 3.486357 4.916976 3.333096 5.240346 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436425 6.398738 0.000000 9 N 9.100794 11.175535 7.627129 0.000000 10 C 1.319702 1.359452 5.716859 9.863566 0.000000 11 C 2.204623 1.319012 5.631375 11.256620 2.085750 12 C 2.431239 3.600227 3.344664 9.973211 3.468414 13 C 3.306426 4.366725 2.962421 9.985126 4.271141 14 C 4.622092 5.864325 2.476478 10.042630 5.717528 15 C 5.742180 6.868042 3.183258 10.375348 6.750403 16 C 4.726268 6.417803 1.301855 8.886867 5.984783 17 C 6.033232 8.042532 2.304951 7.760767 7.351727 18 C 5.232269 7.346788 1.379420 6.863856 6.534457 19 C 8.173326 10.307503 6.484839 1.159362 9.022385 20 C 5.595474 7.824928 2.463134 5.389186 6.814886 21 C 6.471206 8.728893 3.725670 4.831383 7.652940 22 C 7.183386 9.437193 4.870685 3.508397 8.254252 23 C 7.121722 9.323067 5.081261 2.595483 8.092879 24 C 6.330908 8.477110 4.247762 3.511522 7.298278 25 C 5.517909 7.689225 2.868509 4.834469 6.619388 26 C 4.024389 4.287809 4.429103 11.333718 4.617056 27 C 4.372453 4.324769 5.201075 11.518795 4.693343 28 C 5.442152 4.869215 6.552444 12.836655 5.519318 29 C 6.135311 5.351695 7.218113 13.914666 6.206453 30 C 5.893356 5.317944 6.687409 13.771239 6.148728 31 C 4.906112 4.807184 5.354929 12.545144 5.404238 32 H 2.098216 2.150216 6.342885 9.564239 1.080494 33 H 3.232648 2.146601 6.114379 12.199654 3.145694 34 H 3.202271 4.927477 1.966951 8.146811 4.305343 35 H 5.104501 6.116480 3.317571 10.935926 6.145202 36 H 6.901308 8.940174 3.346972 7.715108 8.209190 37 H 6.826907 9.047430 4.063638 5.635277 8.037832 38 H 7.997741 10.237939 5.828311 3.487437 9.038841 39 H 6.603587 8.626324 4.888800 3.493180 7.444889 40 H 5.139507 7.188810 2.523426 5.649307 6.210033 41 H 4.155261 4.372971 4.953643 10.722373 4.479387 42 H 7.073319 6.061224 8.293290 14.919053 7.018100 43 H 6.690728 6.008193 7.443094 14.676203 6.926347 44 H 3.255762 3.979219 4.044531 10.890426 4.123812 45 H 2.502176 4.191027 2.731059 9.127019 3.740104 46 H 5.628983 6.876453 3.004018 9.653150 6.615579 47 H 6.645661 7.868845 3.484495 10.566632 7.719462 48 H 6.080918 6.860922 4.186606 11.334580 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525478 0.000000 13 C 3.335027 1.553700 0.000000 14 C 4.762277 2.551278 1.564316 0.000000 15 C 5.832509 3.921635 2.558872 1.535386 0.000000 16 C 5.436191 2.965896 2.521935 1.506185 2.487809 17 C 7.210414 4.769440 4.811987 3.916851 4.687011 18 C 6.649008 4.352013 4.261487 3.669978 4.361544 19 C 10.301221 8.900675 8.905091 8.915007 9.277619 20 C 7.345743 5.317559 5.269186 4.933201 5.495928 21 C 8.312704 6.334483 6.497555 6.138748 6.788577 22 C 9.181279 7.409126 7.562032 7.335807 7.902896 23 C 9.185317 7.609071 7.601175 7.532391 7.942829 24 C 8.317349 6.786513 6.583973 6.592439 6.877335 25 C 7.354911 5.599209 5.334752 5.232536 5.566680 26 C 3.216437 2.511386 1.526216 2.538028 3.006616 27 C 3.576503 3.563408 2.531940 3.630148 3.686231 28 C 4.216884 4.698334 3.806016 4.781102 4.692900 29 C 4.543080 5.059332 4.349492 5.134539 5.135816 30 C 4.259447 4.380697 3.848677 4.428387 4.669359 31 C 3.604020 3.107285 2.563105 3.124898 3.632433 32 H 3.128632 4.454071 5.201122 6.624746 7.603797 33 H 1.080630 2.860865 3.519044 4.817705 5.829416 34 H 4.300677 2.633973 1.925164 2.514951 3.107295 35 H 4.893974 2.756403 2.167179 1.092588 2.155763 36 H 8.136092 5.727702 5.870993 4.953763 5.687199 37 H 8.550321 6.477434 6.781742 6.302586 7.069188 38 H 10.009056 8.260532 8.517913 8.265966 8.884840 39 H 8.570631 7.253382 6.931654 7.069111 7.214327 40 H 6.821266 5.133928 4.631760 4.609504 4.785435 41 H 3.857914 3.799355 2.721949 3.871899 3.835821 42 H 5.366733 6.103518 5.432289 6.186898 6.105152 43 H 4.927918 5.063786 4.697644 5.102201 5.382990 44 H 2.751324 1.090911 2.188852 2.817111 4.234470 45 H 3.312681 1.090595 2.180956 2.755731 4.191764 46 H 5.994939 4.213040 2.775199 2.167293 1.091780 47 H 6.796023 4.718846 3.511426 2.173517 1.092622 48 H 5.799506 4.243878 2.822646 2.173363 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432185 0.000000 18 C 2.226353 1.365918 0.000000 19 C 7.736846 6.615140 5.704507 0.000000 20 C 3.596089 2.537542 1.474781 4.229831 0.000000 21 C 4.716971 3.036161 2.503731 3.720638 1.399606 22 C 5.972833 4.412453 3.775678 2.454074 2.420641 23 C 6.317492 5.203859 4.268399 1.436123 2.793710 24 C 5.537292 4.937723 3.764169 2.455449 2.420120 25 C 4.154433 3.755273 2.486272 3.722423 1.399144 26 C 3.866661 6.242876 5.754618 10.281970 6.760458 27 C 4.885345 7.247006 6.567750 10.532173 7.383065 28 C 6.141401 8.539972 7.921686 11.870703 8.765037 29 C 6.585695 8.989278 8.557568 12.909228 9.551840 30 C 5.872034 8.206536 7.956227 12.714966 9.086119 31 C 4.524479 6.840027 6.597483 11.468052 7.751245 32 H 6.774294 7.957588 7.052830 8.817894 7.121594 33 H 5.701564 7.617220 7.188099 11.214248 8.035780 34 H 2.487023 4.230349 3.210634 7.090636 3.800909 35 H 2.119611 4.263430 4.327910 9.794831 5.699097 36 H 3.490984 1.079657 2.207280 6.609293 2.937688 37 H 4.822155 2.755149 2.728321 4.586174 2.159832 38 H 6.860845 5.079866 4.649977 2.672743 3.404139 39 H 6.179321 5.874424 4.633324 2.675161 3.403464 40 H 3.774518 4.019698 2.683996 4.596741 2.149219 41 H 4.908745 7.154316 6.300324 9.778848 6.929037 42 H 7.651475 10.057407 9.635892 13.929419 10.624373 43 H 6.513398 8.760460 8.651388 13.601985 9.856109 44 H 3.364924 5.100178 4.956947 9.801781 6.065860 45 H 2.568472 3.917371 3.500296 8.041228 4.420170 46 H 2.772271 4.813588 4.207694 8.592563 5.106646 47 H 2.698943 4.504283 4.415908 9.460043 5.607659 48 H 3.440139 5.718225 5.414455 10.252770 6.540352 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786657 2.423853 1.398581 0.000000 25 C 2.412627 2.787748 2.408695 1.386188 0.000000 26 C 8.013346 9.053816 9.017415 7.926609 6.721356 27 C 8.694439 9.601454 9.366954 8.164375 7.084997 28 C 10.077667 10.985440 10.729351 9.507246 8.451394 29 C 10.826243 11.833666 11.705085 10.538900 9.401770 30 C 10.295050 11.402351 11.435800 10.363536 9.137780 31 C 8.936959 10.068089 10.160401 9.137872 7.880435 32 H 7.866706 8.298215 8.033323 7.295728 6.810146 33 H 9.035108 9.989380 10.047286 9.157512 8.112888 34 H 5.114270 5.997752 5.838560 4.730313 3.554221 35 H 6.792638 8.061684 8.388950 7.537107 6.164110 36 H 2.942389 4.260630 5.270320 5.276458 4.277069 37 H 1.084685 2.134245 3.386449 3.871064 3.400016 38 H 2.148073 1.083980 2.155240 3.405053 3.871691 39 H 3.870665 3.405184 2.154726 1.084022 2.148198 40 H 3.393444 3.871324 3.392272 2.143894 1.083593 41 H 8.259333 9.051481 8.684916 7.429793 6.452082 42 H 11.904666 12.901175 12.745104 11.559558 10.443971 43 H 11.017401 12.176855 12.294207 11.268760 10.010394 44 H 7.000567 8.155013 8.480642 7.729026 6.503551 45 H 5.335904 6.428346 6.731766 6.032404 4.856185 46 H 6.466263 7.451845 7.321268 6.158876 4.928170 47 H 6.815213 7.969900 8.109979 7.133791 5.818935 48 H 7.846022 8.947698 8.940538 7.825769 6.543718 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406106 1.385614 0.000000 29 C 2.823778 2.428193 1.385289 0.000000 30 C 2.442393 2.786108 2.382127 1.390363 0.000000 31 C 1.394684 2.379188 2.721813 2.393474 1.384084 32 H 5.593596 5.534410 6.330544 7.105661 7.152882 33 H 3.019718 3.469884 3.845054 3.858250 3.447526 34 H 3.197833 3.606704 4.991611 5.875741 5.636255 35 H 2.754174 4.036318 4.995199 5.050247 4.094282 36 H 7.295958 8.321781 9.609453 10.027784 9.200202 37 H 8.305061 9.126346 10.494361 11.127877 10.472515 38 H 10.023850 10.615981 12.000510 12.818283 12.341300 39 H 8.158911 8.213287 9.504353 10.629307 10.594930 40 H 5.918658 6.168165 7.513289 8.513019 8.339995 41 H 2.144867 1.081635 2.146938 3.403004 3.867634 42 H 3.906734 3.403310 2.146102 1.083175 2.163146 43 H 3.409241 3.869080 3.379066 2.163221 1.083492 44 H 2.740196 3.975976 4.909047 4.966094 4.040715 45 H 3.460741 4.470276 5.690251 6.117333 5.424891 46 H 3.333246 3.681727 4.778991 5.486110 5.257861 47 H 4.013776 4.746850 5.674717 6.000390 5.437291 48 H 2.671088 3.207103 3.963382 4.282225 3.889844 31 32 33 34 35 31 C 0.000000 32 H 6.445942 0.000000 33 H 2.996445 4.159738 0.000000 34 H 4.437087 4.940157 4.869690 0.000000 35 H 2.818410 7.125881 4.747577 3.513634 0.000000 36 H 7.836479 8.765681 8.550602 5.269022 5.208827 37 H 9.093228 8.317874 9.210053 5.642259 6.802842 38 H 10.992934 9.038548 10.823519 7.017104 8.929209 39 H 9.444532 7.353452 9.433221 5.014749 8.076497 40 H 7.139893 6.469441 7.535104 2.781820 5.624289 41 H 3.366511 5.177461 4.032864 3.162783 4.519458 42 H 3.386875 7.870699 4.620394 6.928490 6.058366 43 H 2.134826 7.948903 3.989370 6.558171 4.566272 44 H 2.807706 5.157420 2.724729 3.622866 2.577269 45 H 4.108371 4.585910 3.808702 2.526593 3.065621 46 H 4.264124 7.361933 6.146308 2.675798 3.060787 47 H 4.441083 8.569710 6.762566 3.924959 2.517519 48 H 3.087290 7.838017 5.632198 3.766502 2.474371 36 37 38 39 40 36 H 0.000000 37 H 2.338918 0.000000 38 H 4.728208 2.460340 0.000000 39 H 6.286947 4.955024 4.298854 0.000000 40 H 4.741843 4.295191 4.955274 2.475050 0.000000 41 H 8.230025 8.803046 10.088282 7.376166 5.490815 42 H 11.091913 12.211030 13.890103 11.609722 9.535693 43 H 9.704470 11.110611 13.083707 11.552993 9.254580 44 H 5.990815 6.998192 8.950601 8.256279 6.085252 45 H 4.823583 5.433641 7.239530 6.611123 4.565712 46 H 5.825018 6.904986 8.480358 6.379088 4.037447 47 H 5.396793 7.009149 8.906338 7.543217 5.144397 48 H 6.716271 8.127380 9.939352 8.087496 5.699614 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521466 0.000000 44 H 4.457477 5.962441 4.521274 0.000000 45 H 4.539026 7.172136 6.078916 1.773602 0.000000 46 H 3.520163 6.447708 6.092988 4.761689 4.400287 47 H 4.914602 6.921833 6.018974 4.921159 4.846914 48 H 3.562693 5.185074 4.589872 4.430102 4.750997 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773422 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329314 0.0729425 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5965805861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5541306140 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000093 0.000111 -0.000147 Rot= 1.000000 -0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3161 1681. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3425 1985. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 6 cycles NFock= 6 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 0.000001940 -0.000000800 0.000000125 2 9 -0.000000672 0.000001432 0.000001757 3 9 -0.000001323 0.000001739 0.000000723 4 8 -0.000000871 0.000001335 -0.000000684 5 7 0.000000880 -0.000000116 0.000001134 6 7 0.000000463 -0.000000588 0.000000926 7 7 -0.000000783 0.000000070 0.000001395 8 7 -0.000001147 0.000002437 -0.000002611 9 7 -0.000001494 -0.000000492 -0.000002747 10 6 -0.000000310 -0.000001236 -0.000001276 11 6 0.000001673 0.000000372 0.000001538 12 6 0.000001881 -0.000000315 -0.000000565 13 6 0.000000159 -0.000000073 0.000000503 14 6 0.000002085 0.000001390 0.000001468 15 6 0.000000089 -0.000000026 0.000000290 16 6 0.000000073 -0.000002635 0.000000174 17 6 -0.000001951 0.000000670 0.000001350 18 6 0.000000644 -0.000001425 -0.000001733 19 6 0.000001096 -0.000003492 0.000001121 20 6 0.000000725 -0.000001154 -0.000000437 21 6 0.000001105 -0.000002429 -0.000000180 22 6 -0.000000258 -0.000000273 -0.000002248 23 6 0.000000003 -0.000001131 -0.000001967 24 6 -0.000002378 -0.000000460 -0.000000337 25 6 0.000000262 -0.000000076 0.000000717 26 6 0.000001187 -0.000000199 0.000000715 27 6 -0.000000097 0.000000621 -0.000000001 28 6 -0.000000578 0.000000648 -0.000000242 29 6 0.000001789 0.000001077 0.000000648 30 6 0.000000486 0.000000850 -0.000000153 31 6 0.000000768 0.000000211 0.000000735 32 1 -0.000000177 -0.000000390 0.000000453 33 1 0.000000460 0.000000398 0.000000276 34 1 -0.000000699 0.000000272 -0.000000533 35 1 -0.000000444 0.000000791 0.000000152 36 1 -0.000000832 -0.000000174 0.000000615 37 1 -0.000000261 -0.000000461 0.000000315 38 1 0.000000150 -0.000001454 -0.000000541 39 1 -0.000000307 -0.000000912 -0.000000807 40 1 -0.000000304 -0.000000613 -0.000000874 41 1 -0.000000573 0.000000734 -0.000000080 42 1 -0.000000201 0.000000992 0.000000672 43 1 -0.000000360 0.000001459 0.000000646 44 1 -0.000000149 0.000001101 -0.000000078 45 1 0.000000425 -0.000000040 0.000000875 46 1 -0.000001119 0.000001302 -0.000000541 47 1 -0.000000845 0.000000098 -0.000000228 48 1 -0.000000207 0.000000966 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003492 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 0.000003132 RMS 0.000000583 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 DE= -1.74D-08 DEPred=-1.78D-08 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.17D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 1 Eigenvalues --- 0.00000 0.00001 0.00163 0.00366 0.00386 Eigenvalues --- 0.00571 0.00776 0.00862 0.01066 0.01203 Eigenvalues --- 0.01294 0.01542 0.01712 0.01754 0.01887 Eigenvalues --- 0.01906 0.02069 0.02111 0.02128 0.02155 Eigenvalues --- 0.02171 0.02179 0.02207 0.02212 0.02244 Eigenvalues --- 0.02259 0.02288 0.02323 0.02438 0.02475 Eigenvalues --- 0.02556 0.02706 0.02986 0.03986 0.04237 Eigenvalues --- 0.04521 0.04888 0.05058 0.05172 0.05470 Eigenvalues --- 0.05598 0.05894 0.06204 0.06418 0.07111 Eigenvalues --- 0.07400 0.07854 0.08095 0.09123 0.11844 Eigenvalues --- 0.12207 0.12744 0.13653 0.14022 0.14132 Eigenvalues --- 0.14831 0.15566 0.15600 0.15755 0.15861 Eigenvalues --- 0.15965 0.15992 0.16021 0.16539 0.16806 Eigenvalues --- 0.16900 0.17608 0.17951 0.18164 0.19092 Eigenvalues --- 0.20345 0.21482 0.21919 0.22014 0.22307 Eigenvalues --- 0.22672 0.22999 0.23942 0.24291 0.24608 Eigenvalues --- 0.24719 0.24917 0.25040 0.26344 0.27153 Eigenvalues --- 0.27854 0.28786 0.29451 0.30314 0.31355 Eigenvalues --- 0.31987 0.32555 0.33541 0.33787 0.34396 Eigenvalues --- 0.34489 0.34608 0.34761 0.34971 0.35195 Eigenvalues --- 0.35324 0.35438 0.35523 0.35571 0.35636 Eigenvalues --- 0.35870 0.36009 0.36175 0.36269 0.36842 Eigenvalues --- 0.37784 0.38086 0.39523 0.41002 0.41931 Eigenvalues --- 0.42384 0.42883 0.43620 0.44600 0.45261 Eigenvalues --- 0.45743 0.45967 0.47004 0.47632 0.47959 Eigenvalues --- 0.48277 0.48984 0.49784 0.50364 0.51265 Eigenvalues --- 0.52026 0.52748 0.53571 0.55618 0.59879 Eigenvalues --- 0.63518 0.66200 1.26824 Eigenvalue 1 is 3.24D-07 Eigenvector: D74 D76 D5 D6 D73 1 0.27236 0.26028 0.24903 0.24340 0.23956 D75 D49 D7 D48 D51 1 0.22747 0.20975 0.20765 0.20045 0.17116 Eigenvalue 2 is 7.57D-06 Eigenvector: D65 D67 D63 D15 D16 1 0.32602 0.31983 0.29287 -0.28873 -0.25356 D14 D27 D2 D12 D18 1 -0.23818 0.20263 -0.19266 -0.15100 -0.14485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 104 103 102 101 100 RFO step: Lambda=-1.47105262D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.11508 0.00305 1.00439 0.01431 0.09333 Iteration 1 RMS(Cart)= 0.00010218 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 3.27945 0.00000 0.00000 -0.00002 -0.00002 3.27943 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56284 0.00000 0.00000 0.00000 0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64896 0.00000 -0.00001 0.00001 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73070 0.00000 0.00000 -0.00001 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00001 0.00001 2.49258 R13 2.46015 0.00000 -0.00001 0.00001 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06152 R20 2.06093 0.00000 0.00000 -0.00001 0.00000 2.06092 R21 2.95613 0.00000 0.00000 0.00002 0.00002 2.95615 R22 2.88413 0.00000 0.00000 -0.00002 -0.00002 2.88411 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00001 2.06470 R26 2.06317 0.00000 0.00000 -0.00001 -0.00001 2.06315 R27 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00001 0.00001 2.04027 R31 2.78693 0.00000 0.00000 -0.00002 -0.00002 2.78691 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 -0.00001 -0.00002 2.64398 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00000 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 -0.00001 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00001 0.00001 2.63333 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 0.00000 -0.00001 2.61781 R48 2.62740 0.00000 0.00000 -0.00001 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 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3.13225 0.00000 -0.00001 0.00001 0.00001 3.13226 D105 -0.02621 0.00000 0.00001 -0.00001 0.00000 -0.02620 D106 3.10458 0.00000 0.00001 0.00004 0.00004 3.10462 D107 -3.13263 0.00000 0.00001 0.00000 0.00002 -3.13261 D108 -0.00184 0.00000 0.00001 0.00005 0.00006 -0.00178 D109 3.14069 0.00000 -0.00001 -0.00001 -0.00002 3.14066 D110 0.00094 0.00000 0.00000 -0.00002 -0.00002 0.00092 D111 0.00922 0.00000 -0.00001 -0.00004 -0.00005 0.00917 D112 -3.13053 0.00000 0.00000 -0.00005 -0.00005 -3.13058 D113 -3.14120 0.00000 0.00001 0.00002 0.00003 -3.14118 D114 -0.00110 0.00000 0.00002 0.00003 0.00005 -0.00105 D115 -0.00146 0.00000 0.00000 0.00002 0.00002 -0.00144 D116 3.13864 0.00000 0.00001 0.00003 0.00004 3.13869 D117 0.00033 0.00000 0.00001 0.00001 0.00002 0.00035 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 -0.00001 0.00000 -0.00001 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00002 3.13231 D122 0.00134 0.00000 -0.00001 -0.00005 -0.00006 0.00128 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13967 0.00000 -0.00001 -0.00005 -0.00006 -3.13972 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-3.455242D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988459 7.925294 6.666795 2 9 0 -2.032063 10.800160 2.837418 3 9 0 2.387735 9.510270 -0.021380 4 8 0 1.075914 8.398663 4.442638 5 7 0 1.120251 11.153780 5.092942 6 7 0 2.125757 10.890848 5.957428 7 7 0 2.739630 12.499660 4.489588 8 7 0 -0.505176 7.357677 6.483420 9 7 0 3.779219 4.284752 11.994686 10 6 0 3.068330 11.722453 5.555436 11 6 0 1.508072 12.107774 4.225977 12 6 0 -0.107317 10.392620 5.135224 13 6 0 -0.066069 9.167973 4.179974 14 6 0 -1.360506 8.308851 4.362908 15 6 0 -1.357645 7.090870 3.428067 16 6 0 -1.491126 7.853018 5.792501 17 6 0 -2.205314 7.240869 8.035425 18 6 0 -0.886374 7.012534 7.763410 19 6 0 2.993008 4.750020 11.280879 20 6 0 0.113085 6.438039 8.683185 21 6 0 -0.104003 6.415810 10.065672 22 6 0 0.834662 5.860923 10.920539 23 6 0 2.016618 5.324477 10.398208 24 6 0 2.249143 5.351214 9.019353 25 6 0 1.301615 5.904923 8.172533 26 6 0 0.048639 9.657477 2.738958 27 6 0 1.174598 9.344596 1.979910 28 6 0 1.292294 9.826452 0.686121 29 6 0 0.322439 10.622848 0.099478 30 6 0 -0.806423 10.941981 0.845751 31 6 0 -0.921940 10.458260 2.137406 32 1 0 4.026172 11.775072 6.052662 33 1 0 0.868457 12.478565 3.437833 34 1 0 0.945552 7.984699 5.312562 35 1 0 -2.220491 8.939396 4.125013 36 1 0 -2.753146 7.028227 8.941149 37 1 0 -1.004584 6.851864 10.484428 38 1 0 0.662327 5.848936 11.990666 39 1 0 3.167238 4.937578 8.617971 40 1 0 1.476114 5.923210 7.103242 41 1 0 1.956116 8.733268 2.410537 42 1 0 0.450965 10.983081 -0.913921 43 1 0 -1.596939 11.561145 0.438718 44 1 0 -0.943598 11.046040 4.882727 45 1 0 -0.223708 10.055611 6.165889 46 1 0 -0.469818 6.482090 3.610052 47 1 0 -2.246557 6.478185 3.596259 48 1 0 -1.352055 7.410952 2.383717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882999 0.000000 3 F 8.726242 5.419516 0.000000 4 O 4.657261 4.243046 4.783722 0.000000 5 N 5.457255 3.892239 5.519414 2.831172 0.000000 6 N 5.954235 5.199053 6.141724 3.099636 1.351855 7 N 7.646964 5.327947 5.423017 4.425871 2.190392 8 N 2.553921 5.241698 7.437406 2.783574 4.357274 9 N 9.351013 12.652158 13.176802 9.014741 10.093945 10 C 7.234517 5.852543 6.038033 4.031826 2.081418 11 C 6.608292 4.021257 5.055776 3.740482 1.346157 12 C 4.090769 3.025004 5.796067 2.419830 1.445017 13 C 4.033472 2.886455 4.877468 1.401769 2.486824 14 C 2.846971 2.997453 5.891918 2.439378 3.844571 15 C 3.720911 3.816089 5.637379 2.943107 5.041727 16 C 1.735402 4.208417 7.182845 2.951195 4.266580 17 C 1.718982 6.302209 9.547690 5.001506 5.918484 18 C 2.540562 6.318553 8.806897 4.098714 5.320513 19 C 8.194516 11.538959 12.278737 7.984321 9.099776 20 C 3.987146 7.602812 9.506949 4.770044 6.011858 21 C 4.706484 8.671078 10.841266 6.078028 6.976761 22 C 6.080479 9.897020 11.638529 6.961431 7.877612 23 C 6.763024 10.175484 11.235052 6.767892 7.932849 24 C 6.292289 9.286337 9.952478 5.622253 7.096539 25 C 4.975327 7.971211 9.017671 4.492415 6.088289 26 C 5.258548 2.375866 3.621119 2.354237 2.988062 27 C 6.427469 3.624453 2.346127 2.639992 3.600982 28 C 7.596560 4.077688 1.341834 4.024528 4.605592 29 C 7.833805 3.615444 2.349018 4.937384 5.084592 30 C 6.909865 2.342871 3.606156 4.790539 4.668573 31 C 5.585856 1.356202 4.063618 3.680687 3.659165 32 H 8.025148 6.927515 6.686389 4.764068 3.122730 33 H 6.784856 3.404491 4.804700 4.206932 2.134910 34 H 4.161000 4.787416 5.732207 0.972177 3.181482 35 H 2.842329 2.270649 6.225288 3.355527 4.123219 36 H 2.456173 7.211308 10.626199 6.064354 6.843397 37 H 4.434223 8.667267 11.355481 6.574518 7.217307 38 H 6.781084 10.749711 12.675631 7.977774 8.713762 39 H 7.115205 9.737422 9.805892 5.812585 7.433515 40 H 4.912356 7.368120 8.028591 3.656068 5.614873 41 H 6.573993 4.512188 2.589256 2.239676 3.708483 42 H 8.868312 4.502381 2.591695 5.980176 6.046444 43 H 7.344705 2.553859 4.505042 5.759932 5.404709 44 H 4.135627 2.329915 6.124266 3.358678 2.077323 45 H 3.526047 3.860469 6.737903 2.721046 2.040445 46 H 4.215457 4.656533 5.524742 2.599180 5.152860 47 H 3.474585 4.393326 6.614946 3.929809 5.952869 48 H 4.613798 3.486400 4.917078 3.333131 5.240321 6 7 8 9 10 6 N 0.000000 7 N 2.262670 0.000000 8 N 4.436414 6.398759 0.000000 9 N 9.100710 11.175507 7.627121 0.000000 10 C 1.319700 1.359459 5.716849 9.863503 0.000000 11 C 2.204624 1.319015 5.631397 11.256581 2.085747 12 C 2.431228 3.600218 3.344668 9.973136 3.468395 13 C 3.306318 4.366685 2.962406 9.985080 4.271032 14 C 4.622037 5.864302 2.476468 10.042619 5.717463 15 C 5.742088 6.868005 3.183248 10.375386 6.750297 16 C 4.726251 6.417801 1.301856 8.886853 5.984761 17 C 6.033124 8.042407 2.304958 7.760736 7.351616 18 C 5.232191 7.346725 1.379424 6.863837 6.534384 19 C 8.173189 10.307413 6.484812 1.159363 9.022261 20 C 5.595364 7.824848 2.463118 5.389176 6.814786 21 C 6.471125 8.728814 3.725666 4.831348 7.652868 22 C 7.183281 9.437100 4.870674 3.508351 8.254158 23 C 7.121581 9.322971 5.081232 2.595483 8.092752 24 C 6.330731 8.477006 4.247720 3.511564 7.298114 25 C 5.517730 7.689117 2.868465 4.834494 6.619224 26 C 4.024198 4.287673 4.429084 11.333662 4.616840 27 C 4.372213 4.324608 5.201066 11.518759 4.693060 28 C 5.441901 4.869002 6.552437 12.836623 5.519000 29 C 6.135092 5.351477 7.218102 13.914624 6.206169 30 C 5.893178 5.317745 6.687398 13.771187 6.148495 31 C 4.905931 4.806992 5.354918 12.545082 5.404015 32 H 2.098214 2.150214 6.342874 9.564180 1.080492 33 H 3.232647 2.146607 6.114406 12.199625 3.145694 34 H 3.202255 4.927563 1.966895 8.146782 4.305344 35 H 5.104486 6.116469 3.317563 10.935904 6.145172 36 H 6.901168 8.939998 3.346989 7.715085 8.209043 37 H 6.826869 9.047367 4.063659 5.635221 8.037799 38 H 7.997653 10.237846 5.828303 3.487363 9.038762 39 H 6.603377 8.626209 4.888743 3.493266 7.444691 40 H 5.139294 7.188696 2.523368 5.649342 6.209836 41 H 4.155040 4.372877 4.953643 10.722356 4.479133 42 H 7.073109 6.061015 8.293275 14.919016 7.017824 43 H 6.690585 6.008011 7.443085 14.676150 6.926151 44 H 3.255765 3.979163 4.044559 10.890362 4.123789 45 H 2.502211 4.191030 2.731098 9.126944 3.740124 46 H 5.628883 6.876430 3.004022 9.653222 6.615467 47 H 6.645588 7.868816 3.484482 10.566679 7.719375 48 H 6.080812 6.860870 4.186599 11.334630 6.941805 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.335035 1.553694 0.000000 14 C 4.762279 2.551284 1.564329 0.000000 15 C 5.832522 3.921640 2.558885 1.535387 0.000000 16 C 5.436187 2.965893 2.521932 1.506182 2.487817 17 C 7.210263 4.769307 4.811923 3.916844 4.687087 18 C 6.648930 4.351928 4.261436 3.669967 4.361586 19 C 10.301127 8.900563 8.905005 8.914970 9.277630 20 C 7.345651 5.317454 5.269113 4.933174 5.495953 21 C 8.312597 6.334378 6.497483 6.138723 6.788603 22 C 9.181164 7.409013 7.561952 7.335778 7.902918 23 C 9.185215 7.608954 7.601085 7.532351 7.942837 24 C 8.317256 6.786394 6.583878 6.592395 6.877340 25 C 7.354814 5.599085 5.334659 5.232495 5.566694 26 C 3.216384 2.511344 1.526204 2.538049 3.006655 27 C 3.576475 3.563379 2.531942 3.630179 3.686284 28 C 4.216820 4.698296 3.806016 4.781132 4.692958 29 C 4.542986 5.059292 4.349488 5.134561 5.135859 30 C 4.259330 4.380654 3.848672 4.428405 4.669396 31 C 3.603885 3.107223 2.563092 3.124925 3.632487 32 H 3.128626 4.454054 5.200996 6.624670 7.603666 33 H 1.080631 2.860845 3.519109 4.817733 5.829484 34 H 4.300796 2.634021 1.925168 2.514920 3.107244 35 H 4.893975 2.756427 2.167211 1.092591 2.155756 36 H 8.135885 5.727531 5.870919 4.953759 5.687303 37 H 8.550218 6.477347 6.781690 6.302579 7.069230 38 H 10.008932 8.260417 8.517833 8.265938 8.884862 39 H 8.570540 7.253256 6.931546 7.069053 7.214315 40 H 6.821180 5.133807 4.631664 4.609461 4.785449 41 H 3.857960 3.799358 2.721967 3.871933 3.835864 42 H 5.366653 6.103481 5.432283 6.186910 6.105181 43 H 4.927802 5.063753 4.697641 5.102213 5.383013 44 H 2.751233 1.090907 2.188848 2.817131 4.234483 45 H 3.312657 1.090593 2.180966 2.755762 4.191798 46 H 5.994975 4.213052 2.775211 2.167297 1.091773 47 H 6.796032 4.718852 3.511441 2.173517 1.092628 48 H 5.799516 4.243880 2.822663 2.173360 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432179 0.000000 18 C 2.226347 1.365918 0.000000 19 C 7.736818 6.615124 5.704486 0.000000 20 C 3.596069 2.537539 1.474771 4.229820 0.000000 21 C 4.716955 3.036138 2.503716 3.720627 1.399604 22 C 5.972814 4.412436 3.775663 2.454060 2.420638 23 C 6.317462 5.203846 4.268379 1.436122 2.793700 24 C 5.537256 4.937722 3.764153 2.455457 2.420112 25 C 4.154398 3.755277 2.486258 3.722423 1.399136 26 C 3.866662 6.242824 5.754571 10.281870 6.760382 27 C 4.885360 7.246981 6.567724 10.532083 7.383006 28 C 6.141416 8.539952 7.921664 11.870615 8.764983 29 C 6.585703 8.989247 8.557538 12.909135 9.551779 30 C 5.872040 8.206494 7.956190 12.714872 9.086054 31 C 4.524487 6.839977 6.597440 11.467953 7.751173 32 H 6.774273 7.957498 7.052768 8.817768 7.121504 33 H 5.701560 7.617045 7.188014 11.214165 8.035687 34 H 2.486982 4.230274 3.210563 7.090559 3.800823 35 H 2.119601 4.263396 4.327886 9.794788 5.699061 36 H 3.490982 1.079663 2.207295 6.609301 2.937711 37 H 4.822158 2.755122 2.728319 4.586156 2.159841 38 H 6.860827 5.079840 4.649959 2.672731 3.404135 39 H 6.179274 5.874421 4.633302 2.675184 3.403452 40 H 3.774482 4.019714 2.683989 4.596738 2.149213 41 H 4.908768 7.154307 6.300312 9.778772 6.928994 42 H 7.651478 10.057373 9.635860 13.929328 10.624313 43 H 6.513402 8.760414 8.651352 13.601893 9.856046 44 H 3.364947 5.100074 4.956893 9.801688 6.065784 45 H 2.568498 3.917231 3.500217 8.041124 4.420072 46 H 2.772291 4.813690 4.207764 8.592603 5.106701 47 H 2.698948 4.504395 4.415968 9.460073 5.607704 48 H 3.440142 5.718285 5.414490 10.252787 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408033 1.399151 0.000000 24 C 2.786655 2.423853 1.398579 0.000000 25 C 2.412622 2.787744 2.408688 1.386185 0.000000 26 C 8.013267 9.053724 9.017313 7.926505 6.721260 27 C 8.694375 9.601374 9.366862 8.164283 7.084918 28 C 10.077605 10.985361 10.729262 9.507160 8.451322 29 C 10.826174 11.833582 11.704991 10.538809 9.401692 30 C 10.294978 11.402266 11.435705 10.363443 9.137697 31 C 8.936880 10.067998 10.160301 9.137773 7.880345 32 H 7.866657 8.298139 8.033197 7.295549 6.809972 33 H 9.034984 9.989255 10.047192 9.157445 8.112816 34 H 5.114199 5.997676 5.838472 4.730211 3.554107 35 H 6.792602 8.061646 8.388904 7.537058 6.164063 36 H 2.942374 4.260628 5.270335 5.276493 4.277110 37 H 1.084687 2.134240 3.386444 3.871063 3.400016 38 H 2.148071 1.083981 2.155245 3.405056 3.871687 39 H 3.870662 3.405186 2.154730 1.084021 2.148190 40 H 3.393438 3.871317 3.392260 2.143884 1.083590 41 H 8.259285 9.051417 8.684838 7.429711 6.452015 42 H 11.904597 12.901092 12.745012 11.559468 10.443895 43 H 11.017331 12.176772 12.294115 11.268669 10.010312 44 H 7.000491 8.154926 8.480548 7.728927 6.503452 45 H 5.335802 6.428238 6.731657 6.032296 4.856072 46 H 6.466316 7.451895 7.321304 6.158910 4.928217 47 H 6.815257 7.969943 8.110007 7.133816 5.818972 48 H 7.846043 8.947718 8.940549 7.825779 6.543736 26 27 28 29 30 26 C 0.000000 27 C 1.393496 0.000000 28 C 2.406112 1.385615 0.000000 29 C 2.823785 2.428194 1.385285 0.000000 30 C 2.442400 2.786109 2.382121 1.390359 0.000000 31 C 1.394684 2.379186 2.721809 2.393474 1.384089 32 H 5.593354 5.534076 6.330164 7.105326 7.152618 33 H 3.019779 3.470018 3.845161 3.858295 3.447493 34 H 3.197824 3.606709 4.991618 5.875742 5.636252 35 H 2.754222 4.036370 4.995249 5.050290 4.094325 36 H 7.295898 8.321754 9.609430 10.027745 9.200145 37 H 8.305001 9.126301 10.494315 11.127825 10.472460 38 H 10.023756 10.615898 12.000426 12.818194 12.341210 39 H 8.158793 8.213177 9.504249 10.629200 10.594822 40 H 5.918564 6.168089 7.513224 8.512947 8.339918 41 H 2.144875 1.081634 2.146933 3.403000 3.867634 42 H 3.906740 3.403312 2.146103 1.083173 2.163136 43 H 3.409250 3.869080 3.379059 2.163214 1.083492 44 H 2.740144 3.975929 4.908983 4.966026 4.040646 45 H 3.460714 4.470260 5.690223 6.117302 5.424858 46 H 3.333269 3.681767 4.779034 5.486135 5.257879 47 H 4.013824 4.746915 5.674792 6.000454 5.437348 48 H 2.671145 3.207182 3.963466 4.282284 3.889887 31 32 33 34 35 31 C 0.000000 32 H 6.445700 0.000000 33 H 2.996375 4.159736 0.000000 34 H 4.437077 4.940132 4.869845 0.000000 35 H 2.818468 7.125846 4.747582 3.513623 0.000000 36 H 7.836412 8.765560 8.550361 5.268951 5.208786 37 H 9.093168 8.317874 9.209916 5.642211 6.802822 38 H 10.992839 9.038497 10.823373 7.017034 8.929170 39 H 9.444418 7.353224 9.433171 5.014635 8.076438 40 H 7.139809 6.469220 7.535061 2.781684 5.624243 41 H 3.366513 5.177140 4.033062 3.162806 4.519509 42 H 3.386872 7.870365 4.620448 6.928492 6.058397 43 H 2.134835 7.948680 3.989302 6.558169 4.566307 44 H 2.807622 5.157407 2.724589 3.622908 2.577312 45 H 4.108325 4.585940 3.808651 2.526661 3.065657 46 H 4.264157 7.361788 6.146410 2.675751 3.060783 47 H 4.441155 8.569601 6.762616 3.924900 2.517503 48 H 3.087355 7.837860 5.632277 3.766473 2.474356 36 37 38 39 40 36 H 0.000000 37 H 2.338864 0.000000 38 H 4.728185 2.460327 0.000000 39 H 6.286987 4.955023 4.298862 0.000000 40 H 4.741899 4.295193 4.955268 2.475031 0.000000 41 H 8.230018 8.803019 10.088217 7.376064 5.490747 42 H 11.091871 12.210976 13.890013 11.609617 9.535624 43 H 9.704406 11.110558 13.083620 11.552887 9.254504 44 H 5.990666 6.998135 8.950513 8.256169 6.085153 45 H 4.823399 5.433557 7.239419 6.611012 4.565606 46 H 5.825156 6.905053 8.480408 6.379102 4.037495 47 H 5.396946 7.009209 8.906381 7.543225 5.144434 48 H 6.716357 8.127413 9.939371 8.087492 5.699634 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950673 2.521448 0.000000 44 H 4.457463 5.962373 4.521217 0.000000 45 H 4.539041 7.172106 6.078889 1.773612 0.000000 46 H 3.520198 6.447720 6.092993 4.761703 4.400332 47 H 4.914651 6.921881 6.019016 4.921179 4.846947 48 H 3.562758 5.185114 4.589890 4.430097 4.751023 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773422 1.772130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329373 0.0729438 0.0654511 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6146874254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5722369161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000081 0.000011 -0.000004 Rot= 1.000000 0.000000 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3630. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3630. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000002529 0.000001639 -0.000000867 2 9 0.000000020 0.000001257 -0.000000855 3 9 -0.000001710 0.000000466 0.000000600 4 8 -0.000003963 -0.000000190 -0.000001668 5 7 -0.000004317 -0.000001108 0.000008084 6 7 0.000004911 -0.000001688 -0.000003132 7 7 -0.000004262 -0.000005874 0.000005462 8 7 -0.000006513 0.000004635 0.000003039 9 7 -0.000000791 0.000001699 -0.000006257 10 6 0.000002132 0.000007791 -0.000000309 11 6 0.000007393 0.000003115 -0.000003839 12 6 0.000004306 0.000003240 -0.000000534 13 6 -0.000003241 -0.000003948 0.000004876 14 6 0.000002137 0.000000602 -0.000002729 15 6 -0.000007342 0.000001855 -0.000000408 16 6 0.000005079 -0.000000448 -0.000002875 17 6 -0.000003238 0.000000033 0.000005693 18 6 0.000001086 -0.000002416 -0.000006976 19 6 -0.000000526 -0.000007439 0.000005938 20 6 -0.000003009 0.000001134 0.000004642 21 6 0.000002036 -0.000002153 0.000003928 22 6 -0.000003391 -0.000000126 -0.000003483 23 6 0.000004317 -0.000000063 -0.000001100 24 6 -0.000001262 -0.000000463 0.000001260 25 6 0.000003257 -0.000004238 -0.000002157 26 6 0.000002827 -0.000000136 -0.000009007 27 6 -0.000003064 0.000000099 -0.000000064 28 6 0.000002252 -0.000000447 0.000001897 29 6 -0.000000039 0.000001251 -0.000000444 30 6 -0.000001470 0.000001260 0.000005731 31 6 -0.000002821 -0.000002249 -0.000002601 32 1 0.000001447 -0.000001241 0.000000845 33 1 0.000001407 0.000000296 0.000000951 34 1 -0.000000116 0.000002248 -0.000001041 35 1 0.000003121 0.000002140 -0.000000646 36 1 0.000002437 -0.000000830 -0.000003135 37 1 0.000000631 -0.000001194 -0.000001335 38 1 0.000001033 -0.000001936 -0.000000606 39 1 0.000000653 -0.000001305 -0.000000034 40 1 -0.000000627 -0.000000323 -0.000002446 41 1 -0.000000267 0.000001358 0.000001340 42 1 0.000001229 0.000001654 -0.000000236 43 1 -0.000000422 0.000001970 0.000001745 44 1 -0.000004086 -0.000000470 0.000001405 45 1 -0.000000571 -0.000000882 0.000001984 46 1 0.000003108 -0.000000898 0.000000237 47 1 0.000002287 0.000002035 -0.000001079 48 1 0.000000469 0.000000290 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009007 RMS 0.000003000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007944 RMS 0.000002070 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 DE= 2.96D-09 DEPred=-3.46D-10 R=-8.58D+00 Trust test=-8.58D+00 RLast= 5.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 1 Eigenvalues --- 0.00000 0.00001 0.00161 0.00351 0.00380 Eigenvalues --- 0.00589 0.00784 0.00889 0.01129 0.01253 Eigenvalues --- 0.01520 0.01677 0.01732 0.01871 0.01886 Eigenvalues --- 0.01966 0.02067 0.02116 0.02147 0.02155 Eigenvalues --- 0.02166 0.02186 0.02201 0.02237 0.02243 Eigenvalues --- 0.02259 0.02288 0.02357 0.02390 0.02464 Eigenvalues --- 0.02589 0.02723 0.03223 0.04241 0.04506 Eigenvalues --- 0.04706 0.05005 0.05128 0.05357 0.05590 Eigenvalues --- 0.05743 0.05962 0.05988 0.06524 0.07376 Eigenvalues --- 0.07511 0.07961 0.08211 0.09203 0.11826 Eigenvalues --- 0.12062 0.12849 0.13587 0.14030 0.14481 Eigenvalues --- 0.14860 0.15332 0.15566 0.15726 0.15890 Eigenvalues --- 0.15974 0.15995 0.16017 0.16430 0.16645 Eigenvalues --- 0.16695 0.17648 0.17983 0.18694 0.19385 Eigenvalues --- 0.21061 0.21466 0.21826 0.22056 0.22241 Eigenvalues --- 0.22653 0.23010 0.24082 0.24326 0.24632 Eigenvalues --- 0.24789 0.24829 0.24959 0.27115 0.27586 Eigenvalues --- 0.28694 0.29071 0.29438 0.30399 0.30911 Eigenvalues --- 0.31949 0.32405 0.33645 0.34029 0.34404 Eigenvalues --- 0.34517 0.34606 0.34773 0.35005 0.35262 Eigenvalues --- 0.35293 0.35498 0.35530 0.35577 0.35686 Eigenvalues --- 0.35893 0.36009 0.36223 0.36389 0.36801 Eigenvalues --- 0.38013 0.38672 0.39962 0.41217 0.42227 Eigenvalues --- 0.42669 0.43081 0.44061 0.44542 0.45181 Eigenvalues --- 0.45741 0.45901 0.47060 0.47460 0.47810 Eigenvalues --- 0.48218 0.49216 0.49634 0.50352 0.51059 Eigenvalues --- 0.51963 0.52727 0.53259 0.55391 0.59891 Eigenvalues --- 0.63086 0.66465 1.26894 Eigenvalue 1 is 4.23D-07 Eigenvector: D65 D67 D63 D48 D49 1 -0.34926 -0.31602 -0.30293 -0.20968 -0.20874 D50 D51 D66 D52 D53 1 -0.18857 -0.18763 -0.18362 -0.17595 -0.17501 Eigenvalue 2 is 1.08D-05 Eigenvector: D76 D74 D75 D15 D73 1 0.23486 0.22726 0.22661 -0.22048 0.21900 D64 D18 D16 D68 D6 1 -0.21822 -0.20899 -0.19757 -0.19590 0.18883 En-DIIS/RFO-DIIS IScMMF= 0 using points: 105 104 103 102 101 RFO step: Lambda=-2.15191323D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00997 0.06789 0.00533 0.90054 0.01627 Iteration 1 RMS(Cart)= 0.00010700 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 3.27943 0.00000 0.00002 0.00000 0.00001 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83715 0.00000 -0.00001 0.00000 0.00000 1.83714 R7 2.55463 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54387 0.00000 0.00001 0.00000 0.00001 2.54388 R9 2.73069 0.00001 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 -0.00001 -0.00001 0.00000 -0.00001 2.56899 R12 2.49258 0.00000 -0.00001 0.00000 -0.00001 2.49257 R13 2.46015 0.00000 -0.00001 0.00000 -0.00001 2.46015 R14 2.60673 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19088 -0.00001 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00001 0.00001 0.00000 0.00001 2.93607 R19 2.06152 0.00000 0.00001 0.00000 0.00001 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95615 -0.00001 -0.00002 0.00000 -0.00002 2.95613 R22 2.88411 0.00000 0.00002 0.00000 0.00002 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06315 0.00000 0.00001 0.00000 0.00001 2.06316 R27 2.06477 0.00000 -0.00001 0.00000 -0.00001 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04027 0.00000 -0.00001 0.00000 -0.00001 2.04026 R31 2.78691 0.00001 0.00002 0.00000 0.00002 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64398 0.00001 0.00001 0.00000 0.00001 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00001 0.00000 0.00001 2.04769 R43 2.63333 0.00000 -0.00001 0.00000 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00001 0.00000 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 -0.00001 0.00000 -0.00001 1.86723 A3 1.91282 -0.00001 -0.00001 0.00000 -0.00001 1.91281 A4 2.10680 0.00000 0.00001 0.00000 0.00001 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78635 0.00000 0.00001 0.00000 0.00001 1.78636 A7 1.78502 0.00000 0.00001 0.00000 0.00001 1.78503 A8 1.95884 0.00000 0.00001 0.00000 0.00001 1.95885 A9 2.01129 0.00000 -0.00001 0.00000 -0.00001 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00001 0.00000 0.00001 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95481 0.00001 0.00003 0.00000 0.00003 1.95485 A16 1.90599 0.00000 0.00003 0.00000 0.00003 1.90602 A17 1.85572 0.00000 -0.00001 0.00000 -0.00001 1.85571 A18 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92853 A19 1.91804 0.00000 -0.00002 0.00000 -0.00002 1.91802 A20 1.89865 0.00000 -0.00002 0.00000 -0.00002 1.89863 A21 1.91666 0.00000 0.00000 0.00000 -0.00001 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00001 1.92923 A23 1.86681 0.00000 0.00000 0.00000 -0.00001 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90678 0.00001 0.00003 0.00000 0.00003 1.90681 A26 1.92703 -0.00001 -0.00002 0.00000 -0.00002 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94220 A28 1.92726 0.00000 0.00002 0.00000 0.00002 1.92728 A29 1.88483 0.00000 -0.00002 0.00000 -0.00002 1.88481 A30 1.91557 0.00000 -0.00002 0.00000 -0.00002 1.91556 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88921 0.00000 0.00001 0.00000 0.00001 1.88922 A33 1.92022 0.00000 -0.00002 0.00000 -0.00001 1.92021 A34 1.92792 0.00000 0.00001 0.00000 0.00001 1.92793 A35 1.92803 0.00000 0.00001 0.00000 0.00001 1.92804 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 -0.00001 0.00000 -0.00001 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98441 0.00000 -0.00001 0.00000 -0.00001 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15700 0.00000 0.00001 0.00000 0.00001 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11200 0.00000 0.00001 0.00000 0.00001 2.11201 A44 2.24477 0.00000 -0.00001 0.00000 -0.00001 2.24476 A45 1.99304 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11427 0.00000 0.00001 0.00000 0.00001 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07856 0.00000 -0.00001 0.00000 -0.00001 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 -0.00001 0.00000 -0.00001 2.09870 A53 2.07748 0.00000 0.00001 0.00000 0.00001 2.07748 A54 2.08922 0.00000 0.00001 0.00000 0.00001 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09279 0.00000 -0.00001 0.00000 -0.00001 2.09278 A57 2.09238 0.00000 0.00002 0.00000 0.00002 2.09240 A58 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09504 A59 2.09575 0.00000 -0.00001 0.00000 -0.00001 2.09574 A60 2.09010 0.00000 0.00001 0.00000 0.00001 2.09011 A61 2.09274 0.00000 -0.00001 0.00000 -0.00001 2.09273 A62 2.10035 0.00000 0.00001 0.00000 0.00001 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 -0.00001 0.00000 -0.00001 2.08349 A65 2.09382 0.00000 0.00001 0.00000 0.00001 2.09383 A66 2.09788 0.00000 -0.00001 0.00000 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00001 0.00000 0.00001 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 -0.00001 0.00000 -0.00001 2.08730 A71 2.10240 0.00000 0.00001 0.00000 0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 -0.00001 0.00000 -0.00001 2.09939 A77 2.12020 0.00000 0.00001 0.00000 0.00001 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11988 0.00000 0.00001 0.00000 0.00001 2.11989 A80 2.08220 0.00000 -0.00001 0.00000 -0.00001 2.08219 A81 2.08491 0.00000 0.00001 0.00000 0.00001 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14002 0.00001 0.00008 0.00000 0.00008 3.14011 A85 3.14389 0.00000 -0.00007 0.00000 -0.00007 3.14382 D1 -0.00062 0.00000 -0.00002 0.00000 -0.00002 -0.00064 D2 3.12921 0.00000 -0.00008 -0.00001 -0.00009 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11027 0.00000 0.00003 0.00000 0.00003 -3.11024 D5 1.21061 0.00000 -0.00009 0.00000 -0.00008 1.21052 D6 -0.90681 0.00000 -0.00009 0.00000 -0.00009 -0.90689 D7 -3.00536 0.00000 -0.00006 0.00000 -0.00006 -3.00542 D8 0.00663 0.00000 0.00004 0.00000 0.00004 0.00667 D9 3.08184 0.00000 0.00006 0.00000 0.00006 3.08190 D10 -0.00841 0.00000 -0.00003 0.00000 -0.00003 -0.00844 D11 3.13700 0.00000 -0.00002 0.00000 -0.00002 3.13698 D12 -3.07596 0.00000 -0.00006 0.00000 -0.00006 -3.07602 D13 0.06945 0.00000 -0.00004 -0.00001 -0.00005 0.06940 D14 -1.60691 0.00000 -0.00010 -0.00001 -0.00011 -1.60702 D15 2.53423 0.00000 -0.00013 -0.00001 -0.00014 2.53408 D16 0.48842 0.00000 -0.00012 -0.00001 -0.00013 0.48829 D17 1.45353 0.00000 -0.00008 0.00000 -0.00008 1.45345 D18 -0.68851 0.00000 -0.00011 0.00000 -0.00011 -0.68863 D19 -2.73432 0.00000 -0.00010 0.00000 -0.00010 -2.73442 D20 -0.00298 0.00000 -0.00003 0.00000 -0.00003 -0.00301 D21 3.13175 0.00000 0.00000 0.00000 0.00000 3.13176 D22 -0.00183 0.00000 0.00001 0.00000 0.00001 -0.00182 D23 -3.13644 0.00000 -0.00003 0.00000 -0.00002 -3.13646 D24 0.00605 0.00000 0.00001 0.00000 0.00001 0.00606 D25 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D26 -0.00736 0.00000 0.00003 0.00000 0.00003 -0.00733 D27 -3.13707 0.00000 0.00010 0.00001 0.00010 -3.13697 D28 0.01424 0.00000 -0.00003 0.00000 -0.00003 0.01421 D29 -3.13893 0.00000 -0.00003 0.00000 -0.00003 -3.13896 D30 0.92563 0.00000 -0.00003 0.00000 -0.00004 0.92560 D31 3.05056 0.00000 -0.00003 0.00000 -0.00003 3.05053 D32 -1.11673 0.00000 -0.00004 0.00000 -0.00004 -1.11677 D33 3.05484 0.00000 0.00002 -0.00001 0.00001 3.05485 D34 -1.10342 0.00000 0.00002 0.00000 0.00002 -1.10340 D35 1.01247 0.00000 0.00001 0.00000 0.00001 1.01248 D36 -1.13292 0.00000 -0.00003 -0.00001 -0.00003 -1.13295 D37 0.99200 0.00000 -0.00002 0.00000 -0.00003 0.99198 D38 3.10790 0.00000 -0.00003 0.00000 -0.00004 3.10786 D39 -1.02884 0.00000 0.00000 -0.00001 -0.00001 -1.02885 D40 1.10301 0.00000 -0.00001 -0.00001 -0.00002 1.10299 D41 -3.11762 0.00000 0.00000 -0.00001 -0.00001 -3.11763 D42 3.13694 0.00000 0.00000 -0.00001 -0.00001 3.13693 D43 -1.01440 0.00000 -0.00001 -0.00001 -0.00002 -1.01441 D44 1.04816 0.00000 0.00000 -0.00001 -0.00001 1.04815 D45 1.03326 0.00000 -0.00002 -0.00001 -0.00003 1.03323 D46 -3.11808 0.00000 -0.00003 -0.00001 -0.00004 -3.11812 D47 -1.05552 0.00000 -0.00002 -0.00001 -0.00003 -1.05555 D48 -0.03565 0.00000 -0.00002 0.00001 -0.00001 -0.03566 D49 -3.14102 0.00000 -0.00003 0.00001 -0.00002 -3.14104 D50 2.03798 0.00000 -0.00001 0.00001 0.00000 2.03798 D51 -1.06738 0.00000 -0.00002 0.00001 -0.00001 -1.06740 D52 -2.13561 0.00000 0.00000 0.00001 0.00001 -2.13560 D53 1.04221 0.00000 -0.00002 0.00001 -0.00001 1.04220 D54 1.00220 0.00000 -0.00001 0.00001 0.00000 1.00220 D55 3.10025 0.00000 -0.00001 0.00001 0.00000 3.10025 D56 -1.08983 0.00000 0.00001 0.00001 0.00001 -1.08982 D57 -1.13640 0.00000 -0.00002 0.00000 -0.00002 -1.13642 D58 0.96165 0.00000 -0.00002 0.00000 -0.00002 0.96163 D59 3.05475 0.00000 0.00000 0.00000 0.00000 3.05475 D60 3.07979 0.00000 -0.00003 0.00001 -0.00002 3.07976 D61 -1.10534 0.00000 -0.00003 0.00001 -0.00002 -1.10537 D62 0.98776 0.00000 -0.00002 0.00001 -0.00001 0.98775 D63 2.36313 0.00000 0.00012 0.00002 0.00015 2.36328 D64 -0.79139 0.00000 0.00006 0.00001 0.00007 -0.79133 D65 -1.77262 0.00000 0.00012 0.00003 0.00015 -1.77247 D66 1.35604 0.00000 0.00006 0.00002 0.00007 1.35611 D67 0.30326 0.00000 0.00013 0.00002 0.00016 0.30342 D68 -2.85127 0.00000 0.00007 0.00001 0.00008 -2.85119 D69 -0.01442 0.00000 0.00002 0.00000 0.00002 -0.01440 D70 3.13975 0.00000 0.00002 0.00000 0.00001 3.13976 D71 3.10203 0.00000 -0.00002 0.00000 -0.00002 3.10201 D72 -0.02699 0.00000 -0.00002 0.00000 -0.00002 -0.02701 D73 2.82953 0.00000 -0.00009 0.00001 -0.00008 2.82945 D74 -0.31134 0.00000 -0.00011 0.00002 -0.00009 -0.31143 D75 -0.32521 0.00000 -0.00009 0.00002 -0.00007 -0.32529 D76 2.81711 0.00000 -0.00010 0.00002 -0.00009 2.81702 D77 3.12944 0.00000 -0.00001 0.00000 -0.00001 3.12944 D78 -0.03278 0.00000 -0.00001 0.00001 0.00000 -0.03278 D79 -0.01287 0.00000 0.00001 0.00000 0.00001 -0.01286 D80 3.10809 0.00000 0.00001 0.00000 0.00001 3.10810 D81 -3.13302 0.00000 -0.00001 -0.00001 -0.00001 -3.13303 D82 0.00338 0.00000 0.00001 0.00000 0.00000 0.00338 D83 0.00928 0.00000 -0.00002 0.00000 -0.00002 0.00926 D84 -3.13750 0.00000 -0.00001 0.00000 -0.00001 -3.13751 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11394 0.00000 0.00001 0.00000 0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 -0.00001 -0.00001 -0.00002 3.14010 D90 0.00203 0.00000 -0.00002 0.00000 -0.00002 0.00201 D91 0.00865 0.00000 0.00000 -0.00001 0.00000 0.00864 D92 -3.12944 0.00000 -0.00001 0.00000 -0.00001 -3.12944 D93 3.13954 0.00000 -0.00001 0.00001 0.00000 3.13954 D94 0.00019 0.00000 -0.00001 0.00001 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00017 0.00000 0.00001 0.00000 0.00002 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13917 0.00000 0.00001 0.00000 0.00002 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02495 0.00000 -0.00002 0.00000 -0.00002 0.02493 D103 0.00068 0.00000 0.00002 0.00000 0.00001 0.00069 D104 3.13226 0.00000 -0.00001 0.00000 -0.00001 3.13224 D105 -0.02620 0.00000 0.00001 0.00000 0.00001 -0.02619 D106 3.10462 0.00000 -0.00004 0.00000 -0.00003 3.10459 D107 -3.13261 0.00000 -0.00001 0.00001 0.00000 -3.13261 D108 -0.00178 0.00000 -0.00005 0.00000 -0.00005 -0.00183 D109 3.14066 0.00000 0.00002 0.00000 0.00002 3.14068 D110 0.00092 0.00000 0.00002 0.00000 0.00002 0.00093 D111 0.00917 0.00000 0.00004 0.00000 0.00004 0.00921 D112 -3.13058 0.00000 0.00004 0.00000 0.00004 -3.13053 D113 -3.14118 0.00000 -0.00002 0.00000 -0.00002 -3.14120 D114 -0.00105 0.00000 -0.00003 0.00000 -0.00003 -0.00108 D115 -0.00144 0.00000 -0.00002 0.00000 -0.00002 -0.00146 D116 3.13869 0.00000 -0.00003 0.00000 -0.00003 3.13865 D117 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00001 0.00000 0.00000 3.13231 D122 0.00128 0.00000 0.00005 0.00000 0.00004 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13972 0.00000 0.00005 0.00000 0.00005 -3.13968 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000497 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-3.403578D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988493 7.925209 6.666777 2 9 0 -2.032080 10.800176 2.837362 3 9 0 2.387640 9.510076 -0.021459 4 8 0 1.075919 8.398720 4.442630 5 7 0 1.120315 11.153850 5.092946 6 7 0 2.125756 10.891006 5.957540 7 7 0 2.739724 12.499719 4.489644 8 7 0 -0.505159 7.357803 6.483473 9 7 0 3.779319 4.284737 11.994603 10 6 0 3.068342 11.722619 5.555587 11 6 0 1.508211 12.107779 4.225933 12 6 0 -0.107267 10.392705 5.135202 13 6 0 -0.066057 9.168034 4.179971 14 6 0 -1.360495 8.308942 4.362942 15 6 0 -1.357676 7.090949 3.428114 16 6 0 -1.491112 7.853102 5.792535 17 6 0 -2.205352 7.240741 8.035395 18 6 0 -0.886382 7.012520 7.763416 19 6 0 2.993015 4.749970 11.280880 20 6 0 0.113075 6.438012 8.683200 21 6 0 -0.104033 6.415728 10.065685 22 6 0 0.834626 5.860826 10.920546 23 6 0 2.016610 5.324431 10.398225 24 6 0 2.249153 5.351215 9.019374 25 6 0 1.301625 5.904921 8.172549 26 6 0 0.048617 9.657471 2.738919 27 6 0 1.174552 9.344535 1.979870 28 6 0 1.292230 9.826325 0.686055 29 6 0 0.322383 10.622725 0.099401 30 6 0 -0.806463 10.941910 0.845684 31 6 0 -0.921975 10.458226 2.137348 32 1 0 4.026138 11.775293 6.052900 33 1 0 0.868674 12.478492 3.437690 34 1 0 0.945597 7.984841 5.312598 35 1 0 -2.220456 8.939517 4.125053 36 1 0 -2.753200 7.027964 8.941071 37 1 0 -1.004631 6.851751 10.484433 38 1 0 0.662276 5.848793 11.990670 39 1 0 3.167270 4.937614 8.618004 40 1 0 1.476136 5.923245 7.103257 41 1 0 1.956074 8.733236 2.410529 42 1 0 0.450914 10.982926 -0.914010 43 1 0 -1.596971 11.561087 0.438654 44 1 0 -0.943558 11.046122 4.882711 45 1 0 -0.223672 10.055696 6.165869 46 1 0 -0.469846 6.482163 3.610097 47 1 0 -2.246587 6.478275 3.596326 48 1 0 -1.352091 7.411010 2.383759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883091 0.000000 3 F 8.726231 5.419515 0.000000 4 O 4.657305 4.243057 4.783703 0.000000 5 N 5.457414 3.892344 5.519533 2.831188 0.000000 6 N 5.954369 5.199169 6.141985 3.099775 1.351859 7 N 7.647125 5.328095 5.423282 4.425907 2.190393 8 N 2.553918 5.241712 7.437386 2.783587 4.357259 9 N 9.351045 12.652208 13.176748 9.014739 10.093953 10 C 7.234661 5.852688 6.038390 4.031964 2.081428 11 C 6.608476 4.021394 5.055867 3.740448 1.346163 12 C 4.090932 3.025063 5.796097 2.419827 1.445021 13 C 4.033540 2.886474 4.877463 1.401765 2.486859 14 C 2.846978 2.997443 5.891877 2.439370 3.844584 15 C 3.720818 3.816041 5.637298 2.943109 5.041753 16 C 1.735410 4.208436 7.182814 2.951202 4.266605 17 C 1.718988 6.302312 9.547688 5.001561 5.918656 18 C 2.540568 6.318620 8.806889 4.098755 5.320607 19 C 8.194542 11.539045 12.278760 7.984378 9.099846 20 C 3.987160 7.602893 9.506962 4.770103 6.011954 21 C 4.706508 8.671182 10.841305 6.078099 6.976888 22 C 6.080498 9.897123 11.638572 6.961503 7.877731 23 C 6.763047 10.175574 11.235083 6.767958 7.932935 24 C 6.292304 9.286409 9.952485 5.622308 7.096596 25 C 4.975341 7.971281 9.017668 4.492468 6.088356 26 C 5.258596 2.375871 3.621111 2.354238 2.988165 27 C 6.427483 3.624455 2.346125 2.639978 3.601084 28 C 7.596569 4.077689 1.341832 4.024512 4.605710 29 C 7.833831 3.615441 2.349017 4.937373 5.084710 30 C 6.909910 2.342863 3.606159 4.790532 4.668686 31 C 5.585910 1.356201 4.063618 3.680689 3.659290 32 H 8.025275 6.927665 6.686833 4.764243 3.122740 33 H 6.785066 3.404631 4.804629 4.206827 2.134918 34 H 4.161060 4.787427 5.732190 0.972175 3.181414 35 H 2.842369 2.270613 6.225243 3.355504 4.123207 36 H 2.456181 7.211440 10.626197 6.064413 6.843619 37 H 4.434243 8.667375 11.355526 6.574586 7.217450 38 H 6.781110 10.749827 12.675690 7.977853 8.713898 39 H 7.115225 9.737489 9.805894 5.812637 7.433549 40 H 4.912361 7.368168 8.028560 3.656103 5.614908 41 H 6.573986 4.512184 2.589266 2.239644 3.708534 42 H 8.868342 4.502383 2.591687 5.980162 6.046555 43 H 7.344757 2.553841 4.505050 5.759924 5.404805 44 H 4.135788 2.329983 6.124313 3.358675 2.077349 45 H 3.526205 3.860511 6.737929 2.721041 2.040443 46 H 4.215360 4.656493 5.524643 2.599171 5.152874 47 H 3.474437 4.393275 6.614850 3.929807 5.952890 48 H 4.613725 3.486343 4.916985 3.333130 5.240357 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436423 6.398744 0.000000 9 N 9.100725 11.175469 7.627125 0.000000 10 C 1.319702 1.359452 5.716862 9.863494 0.000000 11 C 2.204623 1.319010 5.631378 11.256561 2.085747 12 C 2.431242 3.600224 3.344665 9.973174 3.468413 13 C 3.306422 4.366741 2.962410 9.985088 4.271145 14 C 4.622093 5.864338 2.476473 10.042617 5.717534 15 C 5.742189 6.868066 3.183271 10.375369 6.750419 16 C 4.726291 6.417831 1.301853 8.886862 5.984808 17 C 6.033275 8.042572 2.304955 7.760772 7.351770 18 C 5.232286 7.346808 1.379421 6.863856 6.534477 19 C 8.173274 10.307456 6.484837 1.159361 9.022333 20 C 5.595468 7.824928 2.463133 5.389186 6.814884 21 C 6.471239 8.728925 3.725674 4.831384 7.652976 22 C 7.183395 9.437203 4.870685 3.508401 8.254265 23 C 7.121682 9.323035 5.081259 2.595483 8.092842 24 C 6.330824 8.477041 4.247754 3.511520 7.298197 25 C 5.517834 7.689166 2.868502 4.834467 6.619319 26 C 4.024380 4.287828 4.429089 11.333671 4.617055 27 C 4.372439 4.324802 5.201056 11.518735 4.693344 28 C 5.442138 4.869247 6.552425 12.836591 5.519316 29 C 6.135301 5.351717 7.218097 13.914608 6.206450 30 C 5.893350 5.317956 6.687397 13.771192 6.148724 31 C 4.906102 4.807186 5.354919 12.545103 5.404228 32 H 2.098215 2.150215 6.342891 9.564162 1.080494 33 H 3.232648 2.146599 6.114382 12.199600 3.145691 34 H 3.202268 4.927502 1.966931 8.146775 4.305355 35 H 5.104496 6.116482 3.317561 10.935908 6.145199 36 H 6.901360 8.940220 3.346979 7.715125 8.209241 37 H 6.826980 9.047499 4.063648 5.635278 8.037909 38 H 7.997771 10.237969 5.828313 3.487440 9.038876 39 H 6.603461 8.626215 4.888790 3.493175 7.444762 40 H 5.139390 7.188717 2.523414 5.649303 6.209923 41 H 4.155244 4.373011 4.953621 10.722305 4.479391 42 H 7.073312 6.061253 8.293272 14.918991 7.018102 43 H 6.690725 6.008200 7.443083 14.676161 6.926344 44 H 3.255766 3.979198 4.044544 10.890404 4.123804 45 H 2.502190 4.191025 2.731069 9.126995 3.740111 46 H 5.628991 6.876476 3.004045 9.653188 6.615594 47 H 6.645668 7.868869 3.484503 10.566656 7.719477 48 H 6.080930 6.860952 4.186620 11.334605 6.941952 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335045 1.553699 0.000000 14 C 4.762290 2.551281 1.564317 0.000000 15 C 5.832530 3.921640 2.558877 1.535388 0.000000 16 C 5.436217 2.965923 2.521942 1.506183 2.487804 17 C 7.210451 4.769481 4.811998 3.916854 4.687006 18 C 6.649024 4.352031 4.261484 3.669975 4.361549 19 C 10.301178 8.900649 8.905061 8.914998 9.277641 20 C 7.345740 5.317560 5.269173 4.933195 5.495941 21 C 8.312730 6.334510 6.497558 6.138748 6.788585 22 C 9.181284 7.409136 7.562024 7.335802 7.902906 23 C 9.185285 7.609051 7.601149 7.532382 7.942848 24 C 8.317285 6.786466 6.583929 6.592425 6.877359 25 C 7.354855 5.599165 5.334710 5.232523 5.566705 26 C 3.216462 2.511382 1.526214 2.538026 3.006607 27 C 3.576540 3.563403 2.531938 3.630145 3.686224 28 C 4.216920 4.698328 3.806014 4.781098 4.692886 29 C 4.543108 5.059327 4.349490 5.134535 5.135793 30 C 4.259465 4.380692 3.848676 4.428383 4.669334 31 C 3.604027 3.107277 2.563103 3.124898 3.632418 32 H 3.128628 4.454072 5.201127 6.624754 7.603817 33 H 1.080630 2.860859 3.519067 4.817721 5.829438 34 H 4.300697 2.633970 1.925158 2.514944 3.107312 35 H 4.893977 2.756397 2.167180 1.092588 2.155763 36 H 8.136134 5.727747 5.871006 4.953766 5.687191 37 H 8.550381 6.477491 6.781764 6.302594 7.069193 38 H 10.009079 8.260555 8.517913 8.265964 8.884848 39 H 8.570533 7.253311 6.931594 7.069092 7.214357 40 H 6.821179 5.133856 4.631698 4.609485 4.785468 41 H 3.857954 3.799349 2.721946 3.871895 3.835822 42 H 5.366766 6.103514 5.432286 6.186891 6.105123 43 H 4.927931 5.063783 4.697643 5.102196 5.382961 44 H 2.751299 1.090912 2.188850 2.817117 4.234470 45 H 3.312674 1.090596 2.180958 2.755733 4.191777 46 H 5.994957 4.213045 2.775195 2.167292 1.091779 47 H 6.796044 4.718854 3.511432 2.173522 1.092623 48 H 5.799532 4.243881 2.822658 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615144 5.704508 0.000000 20 C 3.596087 2.537544 1.474781 4.229832 0.000000 21 C 4.716973 3.036159 2.503732 3.720639 1.399606 22 C 5.972831 4.412451 3.775677 2.454075 2.420639 23 C 6.317489 5.203861 4.268398 1.436124 2.793710 24 C 5.537283 4.937726 3.764166 2.455450 2.420117 25 C 4.154425 3.755277 2.486270 3.722423 1.399143 26 C 3.866663 6.242885 5.754612 10.281932 6.760440 27 C 4.885341 7.247005 6.567736 10.532124 7.383038 28 C 6.141396 8.539971 7.921672 11.870651 8.765010 29 C 6.585693 8.989285 8.557558 12.909182 9.551818 30 C 5.872037 8.206551 7.956224 12.714930 9.086105 31 C 4.524486 6.840044 6.597483 11.468020 7.751234 32 H 6.774321 7.957632 7.052852 8.817839 7.121595 33 H 5.701589 7.617254 7.188113 11.214210 8.035777 34 H 2.487015 4.230340 3.210617 7.090606 3.800886 35 H 2.119607 4.263430 4.327904 9.794816 5.699087 36 H 3.490988 1.079658 2.207288 6.609307 2.937698 37 H 4.822164 2.755146 2.728326 4.586174 2.159835 38 H 6.860846 5.079864 4.649977 2.672743 3.404138 39 H 6.179310 5.874427 4.633320 2.675160 3.403462 40 H 3.774507 4.019705 2.683994 4.596740 2.149219 41 H 4.908736 7.154307 6.300303 9.778792 6.929004 42 H 7.651471 10.057412 9.635881 13.929370 10.624350 43 H 6.513401 8.760478 8.651389 13.601953 9.856099 44 H 3.364962 5.100241 4.956982 9.801770 6.065877 45 H 2.568502 3.917417 3.500323 8.041215 4.420180 46 H 2.772273 4.813594 4.207712 8.592602 5.106675 47 H 2.698930 4.504263 4.415904 9.460065 5.607665 48 H 3.440135 5.718219 5.414461 10.252796 6.540367 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013345 9.053802 9.017383 7.926557 6.721308 27 C 8.694429 9.601431 9.366910 8.164312 7.084939 28 C 10.077657 10.985417 10.729306 9.507182 8.451336 29 C 10.826239 11.833649 11.705045 10.538841 9.401717 30 C 10.295054 11.402343 11.435770 10.363487 9.137736 31 C 8.936964 10.068083 10.160374 9.137827 7.880394 32 H 7.866746 8.298232 8.033285 7.295644 6.810077 33 H 9.035131 9.989384 10.047258 9.157456 8.112839 34 H 5.114262 5.997736 5.838531 4.730268 3.554172 35 H 6.792633 8.061674 8.388936 7.537087 6.164093 36 H 2.942392 4.260636 5.270332 5.276471 4.277084 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392271 2.143892 1.083593 41 H 8.259315 9.051451 8.684866 7.429723 6.452018 42 H 11.904661 12.901157 12.745062 11.559496 10.443916 43 H 11.017409 12.176851 12.294181 11.268714 10.010354 44 H 7.000612 8.155040 8.480639 7.728994 6.503524 45 H 5.335939 6.428365 6.731758 6.032370 4.856153 46 H 6.466286 7.451870 7.321304 6.158918 4.928213 47 H 6.815207 7.969900 8.109995 7.133820 5.818965 48 H 7.846032 8.947711 8.940560 7.825797 6.543745 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394685 2.379187 2.721811 2.393473 1.384085 32 H 5.593596 5.534411 6.330542 7.105657 7.152878 33 H 3.019756 3.469940 3.845111 3.858299 3.447559 34 H 3.197825 3.606698 4.991605 5.875734 5.636248 35 H 2.754182 4.036326 4.995208 5.050256 4.094291 36 H 7.295970 8.321783 9.609455 10.027793 9.200220 37 H 8.305081 9.126358 10.494373 11.127897 10.472542 38 H 10.023846 10.615967 12.000497 12.818277 12.341302 39 H 8.158841 8.213203 9.504267 10.629227 10.594861 40 H 5.918590 6.168086 7.513211 8.512947 8.339933 41 H 2.144865 1.081634 2.146939 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975962 4.909030 4.966077 4.040698 45 H 3.460738 4.470276 5.690249 6.117330 5.424886 46 H 3.333217 3.681692 4.778948 5.486060 5.257816 47 H 4.013776 4.746848 5.674711 6.000379 5.437281 48 H 2.671088 3.207113 3.963380 4.282203 3.889812 31 32 33 34 35 31 C 0.000000 32 H 6.445932 0.000000 33 H 2.996463 4.159734 0.000000 34 H 4.437079 4.940173 4.869712 0.000000 35 H 2.818421 7.125879 4.747582 3.513624 0.000000 36 H 7.836500 8.765733 8.550639 5.269016 5.208827 37 H 9.093256 8.317955 9.210107 5.642265 6.802845 38 H 10.992937 9.038588 10.823538 7.017095 8.929202 39 H 9.444468 7.353317 9.433135 5.014692 8.076473 40 H 7.139835 6.469330 7.535029 2.781746 5.624268 41 H 3.366510 5.177465 4.032919 3.162778 4.519463 42 H 3.386875 7.870699 4.620446 6.928482 6.058374 43 H 2.134826 7.948899 3.989392 6.558164 4.566279 44 H 2.807686 5.157414 2.724694 3.622865 2.577265 45 H 4.108362 4.585919 3.808690 2.526599 3.065605 46 H 4.264092 7.361955 6.146325 2.675823 3.060785 47 H 4.441083 8.569728 6.762589 3.924967 2.517528 48 H 3.087271 7.838043 5.632223 3.766530 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338911 0.000000 38 H 4.728210 2.460337 0.000000 39 H 6.286962 4.955022 4.298850 0.000000 40 H 4.741861 4.295193 4.955271 2.475047 0.000000 41 H 8.230018 8.803049 10.088261 7.376075 5.490727 42 H 11.091920 12.211049 13.890096 11.609637 9.535619 43 H 9.704492 11.110642 13.083714 11.552928 9.254522 44 H 5.990883 6.998268 8.950643 8.256221 6.085197 45 H 4.823632 5.433705 7.239561 6.611068 4.565654 46 H 5.825023 6.905005 8.480381 6.379136 4.037500 47 H 5.396769 7.009133 8.906331 7.543258 5.144443 48 H 6.716262 8.127387 9.939363 8.087529 5.699647 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457465 5.962425 4.521258 0.000000 45 H 4.539028 7.172134 6.078910 1.773605 0.000000 46 H 3.520139 6.447651 6.092940 4.761688 4.400308 47 H 4.914603 6.921815 6.018959 4.921167 4.846925 48 H 3.562717 5.185045 4.589830 4.430090 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329293 0.0729430 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5972793307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5548294023 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000058 -0.000026 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3515 3344. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2371 79. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000416 0.000000347 0.000000138 2 9 0.000000082 0.000000473 0.000000656 3 9 -0.000000212 0.000000953 0.000000153 4 8 -0.000000615 -0.000000348 0.000000210 5 7 0.000000402 -0.000000383 0.000000862 6 7 0.000000369 -0.000000488 -0.000000033 7 7 0.000000622 -0.000000101 0.000001348 8 7 -0.000000458 0.000000335 0.000000347 9 7 -0.000000134 -0.000001866 -0.000001021 10 6 0.000000269 -0.000000378 0.000000677 11 6 0.000000342 0.000000016 0.000000079 12 6 -0.000000080 0.000000385 0.000000861 13 6 0.000000528 0.000000416 0.000000081 14 6 0.000000046 0.000000687 -0.000000173 15 6 -0.000000103 0.000001028 -0.000000087 16 6 0.000000875 -0.000000612 0.000000056 17 6 -0.000000070 -0.000000198 0.000000042 18 6 -0.000000058 -0.000000469 -0.000000789 19 6 -0.000000723 -0.000001522 -0.000001432 20 6 -0.000000174 -0.000000593 -0.000000224 21 6 -0.000000029 -0.000001293 -0.000000288 22 6 0.000000190 -0.000001144 -0.000000656 23 6 0.000000030 -0.000001176 -0.000000623 24 6 -0.000000183 -0.000001154 -0.000000557 25 6 -0.000000037 -0.000000508 -0.000000618 26 6 -0.000000056 0.000001017 0.000000451 27 6 0.000000059 0.000000590 -0.000000214 28 6 0.000000088 0.000000566 0.000000336 29 6 -0.000000108 0.000001219 0.000000387 30 6 0.000000115 0.000001250 0.000000469 31 6 0.000000011 0.000000666 0.000000701 32 1 0.000000420 -0.000000753 0.000000364 33 1 0.000000146 0.000000434 0.000000579 34 1 -0.000000010 0.000000011 -0.000000491 35 1 -0.000000221 0.000000961 -0.000000160 36 1 0.000000055 -0.000000235 -0.000000239 37 1 0.000000275 -0.000000907 -0.000000253 38 1 0.000000044 -0.000001384 -0.000000652 39 1 -0.000000347 -0.000001060 -0.000000958 40 1 -0.000000302 -0.000000596 -0.000000620 41 1 -0.000000264 0.000000526 -0.000000218 42 1 -0.000000030 0.000001396 0.000000470 43 1 0.000000109 0.000001368 0.000000768 44 1 0.000000260 0.000000259 0.000000741 45 1 0.000000296 0.000000007 0.000000257 46 1 -0.000000267 0.000000544 -0.000000275 47 1 -0.000000381 0.000000775 -0.000000216 48 1 -0.000000357 0.000000939 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000908 RMS 0.000000195 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 DE= -3.00D-09 DEPred=-3.40D-09 R= 8.82D-01 Trust test= 8.82D-01 RLast= 5.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00000 0.00103 0.00306 0.00412 0.00480 Eigenvalues --- 0.00605 0.00704 0.00859 0.01079 0.01400 Eigenvalues --- 0.01548 0.01715 0.01745 0.01856 0.01981 Eigenvalues --- 0.02090 0.02102 0.02120 0.02156 0.02165 Eigenvalues --- 0.02177 0.02202 0.02230 0.02247 0.02251 Eigenvalues --- 0.02293 0.02319 0.02350 0.02422 0.02587 Eigenvalues --- 0.02760 0.02805 0.03217 0.04235 0.04557 Eigenvalues --- 0.04633 0.04866 0.05068 0.05350 0.05449 Eigenvalues --- 0.05621 0.05938 0.05993 0.06776 0.07059 Eigenvalues --- 0.07393 0.07853 0.08591 0.09080 0.10990 Eigenvalues --- 0.12132 0.13229 0.13845 0.14403 0.14833 Eigenvalues --- 0.15040 0.15375 0.15536 0.15679 0.15909 Eigenvalues --- 0.15977 0.15997 0.16048 0.16293 0.16970 Eigenvalues --- 0.17400 0.17644 0.18877 0.19727 0.20084 Eigenvalues --- 0.21158 0.21476 0.21978 0.22233 0.22323 Eigenvalues --- 0.23042 0.23210 0.23999 0.24392 0.24676 Eigenvalues --- 0.24732 0.25066 0.26038 0.27223 0.28050 Eigenvalues --- 0.28491 0.29091 0.29544 0.30520 0.31149 Eigenvalues --- 0.31795 0.32119 0.33593 0.33995 0.34400 Eigenvalues --- 0.34560 0.34805 0.34863 0.34962 0.35397 Eigenvalues --- 0.35476 0.35491 0.35544 0.35565 0.35742 Eigenvalues --- 0.35940 0.36108 0.36351 0.36703 0.37714 Eigenvalues --- 0.38046 0.39121 0.39910 0.40898 0.41860 Eigenvalues --- 0.42464 0.42950 0.43930 0.44890 0.45408 Eigenvalues --- 0.46216 0.46693 0.46973 0.47438 0.48057 Eigenvalues --- 0.48420 0.49404 0.50265 0.50958 0.52063 Eigenvalues --- 0.52472 0.52612 0.53951 0.55646 0.59981 Eigenvalues --- 0.63510 0.65076 1.27200 Eigenvalue 1 is 4.29D-06 Eigenvector: D73 D74 D55 D75 D34 1 0.22543 0.21757 -0.18703 0.18629 0.18482 D54 D61 D60 D76 D58 1 -0.18358 -0.18209 -0.17864 0.17844 -0.17681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 106 105 104 103 102 RFO step: Lambda=-1.98431296D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.37008 0.01081 0.09233 0.00453 0.52225 Iteration 1 RMS(Cart)= 0.00006809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00001 0.00001 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00001 0.00001 2.49258 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90145 R24 2.84627 0.00000 0.00000 0.00000 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 -0.00001 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 0.00000 -0.00001 -0.00001 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95886 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95485 0.00000 0.00000 -0.00001 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 -0.00001 -0.00001 1.90601 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00002 0.00002 1.91803 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00001 1.91666 A22 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A23 1.86681 0.00000 0.00000 -0.00001 0.00000 1.86680 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00001 0.00001 1.92702 A27 1.94220 0.00000 0.00000 0.00000 0.00000 1.94220 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00001 0.00001 1.92022 A34 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89505 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 -0.00001 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2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00000 -0.00001 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00001 0.00001 2.14017 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 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-0.00868 D124 -3.13968 0.00000 0.00000 -0.00001 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-4.389817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988512 7.925138 6.666752 2 9 0 -2.032125 10.800154 2.837317 3 9 0 2.387677 9.510140 -0.021422 4 8 0 1.075888 8.398715 4.442609 5 7 0 1.120312 11.153806 5.092986 6 7 0 2.125737 10.890908 5.957581 7 7 0 2.739769 12.499643 4.489739 8 7 0 -0.505162 7.357791 6.483453 9 7 0 3.779378 4.284862 11.994620 10 6 0 3.068356 11.722498 5.555658 11 6 0 1.508242 12.107744 4.226003 12 6 0 -0.107297 10.392701 5.135198 13 6 0 -0.066087 9.168040 4.179959 14 6 0 -1.360518 8.308943 4.362925 15 6 0 -1.357701 7.090965 3.428085 16 6 0 -1.491120 7.853081 5.792515 17 6 0 -2.205353 7.240687 8.035369 18 6 0 -0.886378 7.012491 7.763390 19 6 0 2.993053 4.750068 11.280901 20 6 0 0.113086 6.438004 8.683183 21 6 0 -0.103987 6.415805 10.065672 22 6 0 0.834684 5.860936 10.920544 23 6 0 2.016642 5.324486 10.398227 24 6 0 2.249149 5.351177 9.019371 25 6 0 1.301609 5.904856 8.172536 26 6 0 0.048595 9.657490 2.738914 27 6 0 1.174552 9.344581 1.979884 28 6 0 1.292244 9.826373 0.686073 29 6 0 0.322389 10.622747 0.099398 30 6 0 -0.806472 10.941915 0.845666 31 6 0 -0.921998 10.458232 2.137329 32 1 0 4.026146 11.775130 6.052984 33 1 0 0.868720 12.478500 3.437766 34 1 0 0.945553 7.984811 5.312565 35 1 0 -2.220481 8.939519 4.125049 36 1 0 -2.753200 7.027896 8.941044 37 1 0 -1.004561 6.851875 10.484420 38 1 0 0.662367 5.848979 11.990673 39 1 0 3.167244 4.937529 8.618003 40 1 0 1.476097 5.923111 7.103240 41 1 0 1.956077 8.733291 2.410552 42 1 0 0.450926 10.982947 -0.914014 43 1 0 -1.596984 11.561077 0.438622 44 1 0 -0.943553 11.046152 4.882672 45 1 0 -0.223755 10.055704 6.165863 46 1 0 -0.469903 6.482139 3.610094 47 1 0 -2.246645 6.478327 3.596254 48 1 0 -1.352063 7.411044 2.383736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883131 0.000000 3 F 8.726242 5.419518 0.000000 4 O 4.657299 4.243067 4.783683 0.000000 5 N 5.457424 3.892425 5.519513 2.831164 0.000000 6 N 5.954348 5.199241 6.141955 3.099734 1.351858 7 N 7.647135 5.328201 5.423252 4.425870 2.190393 8 N 2.553919 5.241735 7.437373 2.783575 4.357213 9 N 9.351049 12.652225 13.176708 9.014740 10.093839 10 C 7.234647 5.852777 6.038350 4.031915 2.081430 11 C 6.608498 4.021497 5.055845 3.740420 1.346160 12 C 4.090957 3.025102 5.796080 2.419832 1.445021 13 C 4.033548 2.886484 4.877458 1.401767 2.486851 14 C 2.846979 2.997444 5.891887 2.439361 3.844575 15 C 3.720800 3.816011 5.637318 2.943098 5.041738 16 C 1.735414 4.208458 7.182811 2.951186 4.266580 17 C 1.718989 6.302346 9.547682 5.001550 5.918630 18 C 2.540571 6.318649 8.806871 4.098743 5.320560 19 C 8.194544 11.539067 12.278733 7.984385 9.099743 20 C 3.987163 7.602922 9.506941 4.770099 6.011889 21 C 4.706509 8.671180 10.841253 6.078066 6.976760 22 C 6.080502 9.897123 11.638518 6.961477 7.877595 23 C 6.763051 10.175599 11.235054 6.767961 7.932841 24 C 6.292311 9.286466 9.952492 5.622347 7.096568 25 C 4.975346 7.971342 9.017681 4.492510 6.088348 26 C 5.258609 2.375871 3.621114 2.354235 2.988176 27 C 6.427491 3.624453 2.346126 2.639963 3.601061 28 C 7.596583 4.077687 1.341837 4.024496 4.605705 29 C 7.833855 3.615440 2.349023 4.937363 5.084744 30 C 6.909940 2.342860 3.606163 4.790526 4.668738 31 C 5.585939 1.356199 4.063623 3.680688 3.659338 32 H 8.025246 6.927752 6.686791 4.764190 3.122741 33 H 6.785108 3.404745 4.804620 4.206812 2.134915 34 H 4.161039 4.787439 5.732170 0.972177 3.181397 35 H 2.842374 2.270616 6.225268 3.355497 4.123211 36 H 2.456179 7.211474 10.626191 6.064403 6.843594 37 H 4.434247 8.667351 11.355455 6.574532 7.217289 38 H 6.781113 10.749807 12.675615 7.977809 8.713725 39 H 7.115231 9.737564 9.805925 5.812702 7.433558 40 H 4.912368 7.368261 8.028609 3.656192 5.614969 41 H 6.573987 4.512185 2.589261 2.239626 3.708483 42 H 8.868367 4.502381 2.591695 5.980153 6.046595 43 H 7.344795 2.553838 4.505054 5.759921 5.404875 44 H 4.135882 2.330017 6.124260 3.358678 2.077345 45 H 3.526199 3.860522 6.737931 2.721082 2.040444 46 H 4.215304 4.656498 5.524713 2.599195 5.152885 47 H 3.474418 4.393199 6.614863 3.929814 5.952875 48 H 4.613728 3.486300 4.916975 3.333076 5.240319 6 7 8 9 10 6 N 0.000000 7 N 2.262658 0.000000 8 N 4.436338 6.398681 0.000000 9 N 9.100561 11.175270 7.627132 0.000000 10 C 1.319702 1.359451 5.716774 9.863276 0.000000 11 C 2.204621 1.319014 5.631335 11.256419 2.085750 12 C 2.431247 3.600222 3.344663 9.973144 3.468417 13 C 3.306404 4.366734 2.962410 9.985087 4.271128 14 C 4.622061 5.864333 2.476482 10.042635 5.717508 15 C 5.742148 6.868053 3.183283 10.375419 6.750381 16 C 4.726235 6.417802 1.301853 8.886869 5.984757 17 C 6.033214 8.042533 2.304952 7.760772 7.351708 18 C 5.232199 7.346739 1.379419 6.863858 6.534384 19 C 8.173120 10.307277 6.484847 1.159361 9.022132 20 C 5.595357 7.824825 2.463138 5.389187 6.814756 21 C 6.471061 8.728749 3.725664 4.831385 7.652776 22 C 7.183205 9.437003 4.870682 3.508400 8.254042 23 C 7.121537 9.322876 5.081267 2.595482 8.092659 24 C 6.330751 8.476959 4.247777 3.511515 7.298092 25 C 5.517783 7.689116 2.868527 4.834464 6.619245 26 C 4.024383 4.287847 4.429090 11.333666 4.617062 27 C 4.372408 4.324776 5.201048 11.518715 4.693308 28 C 5.442126 4.869247 6.552418 12.836565 5.519304 29 C 6.135331 5.351780 7.218098 13.914592 6.206493 30 C 5.893397 5.318045 6.687404 13.771186 6.148790 31 C 4.906141 4.807257 5.354930 12.545103 5.404282 32 H 2.098214 2.150214 6.342787 9.563893 1.080493 33 H 3.232647 2.146606 6.114362 12.199483 3.145696 34 H 3.202230 4.927469 1.966903 8.146782 4.305309 35 H 5.104479 6.116499 3.317567 10.935917 6.145194 36 H 6.901300 8.940181 3.346977 7.715125 8.209180 37 H 6.826773 9.047292 4.063630 5.635276 8.037681 38 H 7.997543 10.237721 5.828303 3.487440 9.038608 39 H 6.603431 8.626173 4.888818 3.493168 7.444699 40 H 5.139414 7.188742 2.523456 5.649298 6.209926 41 H 4.155179 4.372939 4.953607 10.722280 4.479310 42 H 7.073350 6.061329 8.293273 14.918973 7.018157 43 H 6.690792 6.008317 7.443096 14.676160 6.926436 44 H 3.255776 3.979183 4.044588 10.890405 4.123805 45 H 2.502211 4.191026 2.731078 9.126998 3.740126 46 H 5.628969 6.876490 3.004031 9.653222 6.615577 47 H 6.645635 7.868855 3.484557 10.566778 7.719445 48 H 6.080865 6.860916 4.186616 11.334628 6.941890 11 12 13 14 15 11 C 0.000000 12 C 2.525465 0.000000 13 C 3.335040 1.553697 0.000000 14 C 4.762292 2.551278 1.564313 0.000000 15 C 5.832527 3.921634 2.558871 1.535384 0.000000 16 C 5.436202 2.965924 2.521939 1.506186 2.487801 17 C 7.210431 4.769489 4.811999 3.916856 4.687003 18 C 6.648979 4.352032 4.261484 3.669980 4.361556 19 C 10.301051 8.900626 8.905066 8.915019 9.277693 20 C 7.345670 5.317555 5.269176 4.933209 5.495965 21 C 8.312592 6.334452 6.497526 6.138743 6.788608 22 C 9.181132 7.409079 7.561998 7.335804 7.902941 23 C 9.185173 7.609033 7.601152 7.532400 7.942891 24 C 8.317242 6.786501 6.583970 6.592462 6.877405 25 C 7.354838 5.599214 5.334757 5.232561 5.566741 26 C 3.216481 2.511378 1.526213 2.538029 3.006605 27 C 3.576516 3.563383 2.531932 3.630153 3.686241 28 C 4.216919 4.698314 3.806009 4.781106 4.692898 29 C 4.543163 5.059331 4.349490 5.134542 5.135790 30 C 4.259546 4.380704 3.848677 4.428388 4.669321 31 C 3.604097 3.107290 2.563107 3.124903 3.632406 32 H 3.128631 4.454075 5.201107 6.624719 7.603769 33 H 1.080632 2.860846 3.519071 4.817741 5.829457 34 H 4.300676 2.633986 1.925160 2.514923 3.107283 35 H 4.893998 2.756391 2.167176 1.092588 2.155760 36 H 8.136114 5.727755 5.871007 4.953768 5.687188 37 H 8.550212 6.477400 6.781709 6.302575 7.069211 38 H 10.008884 8.260468 8.517867 8.265956 8.884882 39 H 8.570527 7.253375 6.931658 7.069141 7.214407 40 H 6.821232 5.133961 4.631788 4.609544 4.785505 41 H 3.857895 3.799323 2.721940 3.871903 3.835848 42 H 5.366829 6.103521 5.432288 6.186898 6.105118 43 H 4.928035 5.063803 4.697646 5.102201 5.382940 44 H 2.751271 1.090913 2.188848 2.817146 4.234482 45 H 3.312664 1.090596 2.180968 2.755720 4.191771 46 H 5.994984 4.213066 2.775226 2.167293 1.091779 47 H 6.796036 4.718844 3.511425 2.173513 1.092625 48 H 5.799507 4.243851 2.822621 2.173358 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226354 1.365921 0.000000 19 C 7.736852 6.615141 5.704510 0.000000 20 C 3.596092 2.537543 1.474782 4.229832 0.000000 21 C 4.716966 3.036166 2.503732 3.720634 1.399603 22 C 5.972830 4.412457 3.775680 2.454066 2.420640 23 C 6.317497 5.203861 4.268402 1.436123 2.793711 24 C 5.537304 4.937722 3.764171 2.455453 2.420120 25 C 4.154446 3.755269 2.486272 3.722425 1.399141 26 C 3.866665 6.242889 5.754612 10.281935 6.760443 27 C 4.885339 7.247001 6.567725 10.532113 7.383028 28 C 6.141396 8.539971 7.921662 11.870636 8.764999 29 C 6.585700 8.989296 8.557560 12.909176 9.551819 30 C 5.872049 8.206569 7.956234 12.714932 9.086114 31 C 4.524500 6.840064 6.597496 11.468028 7.751247 32 H 6.774256 7.957551 7.052738 8.817590 7.121439 33 H 5.701595 7.617254 7.188090 11.214108 8.035730 34 H 2.486982 4.230318 3.210595 7.090618 3.800878 35 H 2.119613 4.263433 4.327908 9.794828 5.699096 36 H 3.490989 1.079659 2.207290 6.609301 2.937697 37 H 4.822149 2.755164 2.728328 4.586164 2.159833 38 H 6.860838 5.079872 4.649978 2.672729 3.404138 39 H 6.179336 5.874419 4.633324 2.675165 3.403463 40 H 3.774541 4.019694 2.683996 4.596743 2.149217 41 H 4.908728 7.154295 6.300284 9.778777 6.928986 42 H 7.651479 10.057424 9.635882 13.929362 10.624350 43 H 6.513418 8.760505 8.651406 13.601960 9.856115 44 H 3.365018 5.100314 4.957038 9.801779 6.065920 45 H 2.568492 3.917411 3.500329 8.041221 4.420193 46 H 2.772243 4.813548 4.207682 8.592638 5.106668 47 H 2.698950 4.504291 4.415957 9.460186 5.607745 48 H 3.440133 5.718224 5.414460 10.252823 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408035 1.399149 0.000000 24 C 2.786651 2.423845 1.398577 0.000000 25 C 2.412619 2.787740 2.408692 1.386189 0.000000 26 C 8.013313 9.053775 9.017384 7.926595 6.721351 27 C 8.694386 9.601390 9.366897 8.164337 7.084969 28 C 10.077614 10.985374 10.729290 9.507202 8.451361 29 C 10.826208 11.833617 11.705039 10.538869 9.401751 30 C 10.295031 11.402320 11.435773 10.363523 9.137779 31 C 8.936945 10.068065 10.160383 9.137870 7.880443 32 H 7.866513 8.297967 8.033060 7.295502 6.809972 33 H 9.035019 9.989258 10.047171 9.157435 8.112843 34 H 5.114229 5.997714 5.838537 4.730306 3.554212 35 H 6.792620 8.061666 8.388947 7.537120 6.164126 36 H 2.942410 4.260650 5.270330 5.276459 4.277067 37 H 1.084685 2.134242 3.386446 3.871058 3.400011 38 H 2.148073 1.083980 2.155235 3.405044 3.871682 39 H 3.870658 3.405174 2.154720 1.084020 2.148198 40 H 3.393437 3.871316 3.392268 2.143893 1.083593 41 H 8.259265 9.051404 8.684847 7.429742 6.452041 42 H 11.904630 12.901125 12.745055 11.559522 10.443948 43 H 11.017394 12.176835 12.294189 11.268755 10.010400 44 H 7.000605 8.155029 8.480658 7.729059 6.503605 45 H 5.335889 6.428325 6.731768 6.032440 4.856234 46 H 6.466281 7.451881 7.321326 6.158944 4.928225 47 H 6.815296 7.970006 8.110105 7.133920 5.819050 48 H 7.846040 8.947726 8.940579 7.825818 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385612 0.000000 29 C 2.823779 2.428193 1.385287 0.000000 30 C 2.442391 2.786106 2.382124 1.390364 0.000000 31 C 1.394683 2.379187 2.721811 2.393476 1.384084 32 H 5.593601 5.534374 6.330530 7.105701 7.152944 33 H 3.019784 3.469928 3.845122 3.858367 3.447657 34 H 3.197823 3.606685 4.991590 5.875725 5.636243 35 H 2.754190 4.036343 4.995228 5.050279 4.094309 36 H 7.295974 8.321779 9.609455 10.027806 9.200241 37 H 8.305028 9.126294 10.494310 11.127846 10.472499 38 H 10.023798 10.615906 12.000433 12.818224 12.341259 39 H 8.158903 8.213254 9.504311 10.629277 10.594918 40 H 5.918673 6.168157 7.513273 8.513015 8.340008 41 H 2.144867 1.081634 2.146935 3.403001 3.867631 42 H 3.906736 3.403310 2.146103 1.083175 2.163148 43 H 3.409240 3.869077 3.379063 2.163221 1.083492 44 H 2.740153 3.975914 4.908981 4.966044 4.040677 45 H 3.460742 4.470277 5.690250 6.117337 5.424890 46 H 3.333264 3.681764 4.779012 5.486104 5.257846 47 H 4.013756 4.746857 5.674707 6.000346 5.437228 48 H 2.671051 3.207093 3.963361 4.282175 3.889779 31 32 33 34 35 31 C 0.000000 32 H 6.445983 0.000000 33 H 2.996546 4.159739 0.000000 34 H 4.437080 4.940120 4.869703 0.000000 35 H 2.818436 7.125867 4.747621 3.513607 0.000000 36 H 7.836519 8.765652 8.550640 5.268996 5.208828 37 H 9.093215 8.317697 9.209963 5.642213 6.802817 38 H 10.992898 9.038276 10.823370 7.017058 8.929182 39 H 9.444532 7.353218 9.433149 5.014755 8.076518 40 H 7.139919 6.469305 7.535099 2.781834 5.624324 41 H 3.366510 5.177382 4.032878 3.162762 4.519477 42 H 3.386877 7.870757 4.620521 6.928474 6.058397 43 H 2.134826 7.948992 3.989515 6.558162 4.566297 44 H 2.807672 5.157417 2.724648 3.622890 2.577293 45 H 4.108365 4.585938 3.808668 2.526656 3.065568 46 H 4.264122 7.361924 6.146377 2.675808 3.060787 47 H 4.441036 8.569688 6.762595 3.924965 2.517494 48 H 3.087236 7.837969 5.632226 3.766469 2.474381 36 37 38 39 40 36 H 0.000000 37 H 2.338960 0.000000 38 H 4.728233 2.460335 0.000000 39 H 6.286943 4.955017 4.298844 0.000000 40 H 4.741838 4.295189 4.955266 2.475048 0.000000 41 H 8.230005 8.802979 10.088194 7.376122 5.490793 42 H 11.091934 12.210999 13.890042 11.609686 9.535684 43 H 9.704522 11.110608 13.083678 11.552988 9.254600 44 H 5.990958 6.998233 8.950601 8.256308 6.085324 45 H 4.823623 5.433609 7.239486 6.611170 4.565796 46 H 5.824974 6.904993 8.480392 6.379171 4.037511 47 H 5.396795 7.009219 8.906442 7.543356 5.144514 48 H 6.716269 8.127393 9.939377 8.087552 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950670 2.521466 0.000000 44 H 4.457416 5.962393 4.521250 0.000000 45 H 4.539031 7.172143 6.078915 1.773606 0.000000 46 H 3.520222 6.447693 6.092959 4.761723 4.400331 47 H 4.914634 6.921777 6.018891 4.921173 4.846917 48 H 3.562702 5.185018 4.589797 4.430076 4.750978 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329287 0.0729436 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982993864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558495359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000148 -0.000003 -0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3663 3662. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2371 79. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002021 0.000001198 0.000000273 2 9 -0.000000400 0.000001053 0.000002268 3 9 -0.000003350 0.000002123 0.000001869 4 8 -0.000001839 -0.000000172 0.000001996 5 7 0.000000304 -0.000000581 0.000001776 6 7 -0.000000368 -0.000002710 0.000000797 7 7 -0.000002277 -0.000001143 -0.000001574 8 7 0.000001553 0.000000809 -0.000002101 9 7 -0.000001472 -0.000001126 -0.000000966 10 6 -0.000001942 0.000000886 0.000001017 11 6 0.000004391 0.000003531 -0.000000317 12 6 0.000000864 0.000002343 0.000001115 13 6 0.000002121 -0.000002193 0.000000896 14 6 0.000000725 0.000001589 0.000001992 15 6 -0.000002216 -0.000000534 -0.000000712 16 6 -0.000002926 -0.000001151 0.000000225 17 6 -0.000000290 -0.000001085 -0.000000306 18 6 -0.000002386 0.000000176 0.000002147 19 6 0.000002582 -0.000003318 -0.000002410 20 6 -0.000000498 -0.000000129 -0.000001870 21 6 -0.000000230 -0.000001188 0.000002975 22 6 -0.000002911 0.000000785 -0.000001652 23 6 -0.000000050 -0.000001565 0.000001533 24 6 -0.000001490 -0.000000036 -0.000002867 25 6 0.000002526 -0.000001858 -0.000001363 26 6 0.000001955 0.000001201 0.000000327 27 6 -0.000000255 0.000000143 -0.000000389 28 6 0.000002522 -0.000000608 -0.000002577 29 6 0.000000044 0.000002156 0.000001229 30 6 0.000000889 0.000001215 -0.000001192 31 6 -0.000000215 -0.000000160 -0.000000286 32 1 0.000000857 -0.000000838 0.000000400 33 1 0.000001102 0.000000223 0.000001196 34 1 0.000000909 0.000001078 -0.000001290 35 1 -0.000000449 0.000000639 0.000000238 36 1 0.000000612 -0.000000651 -0.000000234 37 1 -0.000000280 -0.000000693 -0.000000499 38 1 -0.000000395 -0.000001591 -0.000000204 39 1 0.000000412 -0.000001235 -0.000001531 40 1 -0.000000248 -0.000000403 -0.000000837 41 1 -0.000000389 0.000000767 0.000000127 42 1 0.000000030 0.000001217 0.000001032 43 1 -0.000000242 0.000001404 0.000000796 44 1 0.000000278 -0.000000512 0.000001156 45 1 0.000000350 -0.000000891 -0.000000172 46 1 0.000000107 0.000000872 -0.000000446 47 1 0.000000336 0.000000547 -0.000000657 48 1 -0.000000372 0.000000416 -0.000000925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004391 RMS 0.000001432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004078 RMS 0.000000844 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 DE= 2.17D-10 DEPred=-4.39D-11 R=-4.95D+00 Trust test=-4.95D+00 RLast= 3.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00003 0.00176 0.00187 0.00393 0.00438 Eigenvalues --- 0.00573 0.00845 0.00949 0.01055 0.01363 Eigenvalues --- 0.01517 0.01761 0.01810 0.01865 0.01991 Eigenvalues --- 0.02084 0.02108 0.02147 0.02162 0.02171 Eigenvalues --- 0.02196 0.02222 0.02228 0.02246 0.02276 Eigenvalues --- 0.02302 0.02363 0.02432 0.02461 0.02620 Eigenvalues --- 0.02652 0.02912 0.03397 0.04277 0.04638 Eigenvalues --- 0.04783 0.04947 0.05118 0.05356 0.05601 Eigenvalues --- 0.05665 0.05826 0.06146 0.06558 0.06680 Eigenvalues --- 0.07725 0.07946 0.08668 0.09223 0.11381 Eigenvalues --- 0.12582 0.13343 0.13746 0.14095 0.14542 Eigenvalues --- 0.14901 0.15429 0.15647 0.15720 0.15908 Eigenvalues --- 0.15977 0.15992 0.16046 0.16334 0.16826 Eigenvalues --- 0.17363 0.17757 0.18895 0.18993 0.19720 Eigenvalues --- 0.20973 0.21886 0.21949 0.22136 0.22548 Eigenvalues --- 0.23066 0.23248 0.24029 0.24348 0.24452 Eigenvalues --- 0.24838 0.25022 0.25694 0.27289 0.28330 Eigenvalues --- 0.28595 0.29063 0.29293 0.30745 0.31378 Eigenvalues --- 0.31862 0.32037 0.33646 0.34263 0.34437 Eigenvalues --- 0.34568 0.34827 0.34849 0.35293 0.35363 Eigenvalues --- 0.35425 0.35471 0.35564 0.35584 0.35698 Eigenvalues --- 0.36063 0.36138 0.36316 0.36645 0.37357 Eigenvalues --- 0.37968 0.39002 0.39766 0.41281 0.42241 Eigenvalues --- 0.42693 0.43036 0.44486 0.44933 0.45058 Eigenvalues --- 0.46074 0.46393 0.47103 0.47470 0.48146 Eigenvalues --- 0.48498 0.49175 0.49920 0.50805 0.51183 Eigenvalues --- 0.51834 0.52633 0.53699 0.55736 0.59838 Eigenvalues --- 0.63127 0.63566 1.26901 Eigenvalue 1 is 2.68D-05 Eigenvector: D76 D74 D75 D73 D14 1 0.25188 0.24776 0.22554 0.22142 -0.21065 D15 D16 D17 D65 D18 1 -0.20389 -0.20371 -0.14954 -0.14317 -0.14278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 107 106 105 104 103 RFO step: Lambda=-3.44218516D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07086 0.97592 -0.01895 -0.03336 0.00553 Iteration 1 RMS(Cart)= 0.00005624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00001 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 -0.00001 0.00000 -0.00001 2.53569 R5 2.64896 0.00000 0.00000 0.00000 -0.00001 2.64895 R6 1.83715 0.00000 0.00000 -0.00001 -0.00001 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54387 0.00000 0.00001 0.00000 0.00001 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73068 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49258 0.00000 -0.00001 -0.00001 -0.00002 2.49256 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 -0.00001 0.00000 2.95612 R22 2.88412 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90145 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 -0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 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3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02621 0.00000 0.00001 0.00004 0.00005 -0.02615 D106 3.10460 0.00000 -0.00001 0.00003 0.00003 3.10462 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00182 0.00000 -0.00001 0.00000 -0.00001 -0.00183 D109 3.14068 0.00000 -0.00001 0.00002 0.00001 3.14070 D110 0.00093 0.00000 0.00000 0.00001 0.00002 0.00095 D111 0.00921 0.00000 0.00001 0.00001 0.00002 0.00923 D112 -3.13055 0.00000 0.00001 0.00001 0.00002 -3.13053 D113 -3.14119 0.00000 0.00000 -0.00001 -0.00002 -3.14121 D114 -0.00109 0.00000 0.00000 -0.00002 -0.00001 -0.00110 D115 -0.00144 0.00000 -0.00001 -0.00001 -0.00002 -0.00146 D116 3.13866 0.00000 -0.00001 -0.00001 -0.00002 3.13865 D117 0.00033 0.00000 0.00001 0.00000 0.00001 0.00033 D118 3.14132 0.00000 0.00001 0.00000 0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00002 3.13231 D122 0.00132 0.00000 0.00000 0.00001 0.00001 0.00133 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13968 0.00000 0.00001 0.00000 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-6.175119D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988507 7.925094 6.666737 2 9 0 -2.032118 10.800148 2.837329 3 9 0 2.387641 9.510093 -0.021452 4 8 0 1.075912 8.398739 4.442625 5 7 0 1.120315 11.153842 5.092989 6 7 0 2.125781 10.890881 5.957517 7 7 0 2.739725 12.499721 4.489733 8 7 0 -0.505135 7.357841 6.483473 9 7 0 3.779257 4.284752 11.994678 10 6 0 3.068368 11.722501 5.555583 11 6 0 1.508194 12.107840 4.226043 12 6 0 -0.107276 10.392720 5.135220 13 6 0 -0.066061 9.168061 4.179978 14 6 0 -1.360490 8.308960 4.362935 15 6 0 -1.357676 7.090989 3.428078 16 6 0 -1.491102 7.853083 5.792517 17 6 0 -2.205356 7.240638 8.035356 18 6 0 -0.886369 7.012506 7.763396 19 6 0 2.993022 4.750000 11.280889 20 6 0 0.113094 6.438026 8.683190 21 6 0 -0.103983 6.415836 10.065678 22 6 0 0.834677 5.860949 10.920549 23 6 0 2.016625 5.324473 10.398232 24 6 0 2.249133 5.351160 9.019373 25 6 0 1.301608 5.904853 8.172538 26 6 0 0.048618 9.657504 2.738924 27 6 0 1.174567 9.344588 1.979888 28 6 0 1.292228 9.826340 0.686059 29 6 0 0.322358 10.622694 0.099380 30 6 0 -0.806499 10.941864 0.845654 31 6 0 -0.922002 10.458210 2.137329 32 1 0 4.026193 11.775093 6.052851 33 1 0 0.868640 12.478633 3.437853 34 1 0 0.945631 7.984927 5.312627 35 1 0 -2.220452 8.939542 4.125068 36 1 0 -2.753202 7.027783 8.941015 37 1 0 -1.004558 6.851919 10.484415 38 1 0 0.662352 5.848982 11.990677 39 1 0 3.167218 4.937481 8.618009 40 1 0 1.476086 5.923098 7.103238 41 1 0 1.956107 8.733329 2.410573 42 1 0 0.450883 10.982871 -0.914040 43 1 0 -1.597026 11.561006 0.438608 44 1 0 -0.943557 11.046147 4.882714 45 1 0 -0.223712 10.055708 6.165884 46 1 0 -0.469864 6.482177 3.610075 47 1 0 -2.246606 6.478333 3.596244 48 1 0 -1.352043 7.411071 2.383729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883132 0.000000 3 F 8.726228 5.419515 0.000000 4 O 4.657309 4.243063 4.783693 0.000000 5 N 5.457465 3.892421 5.519559 2.831173 0.000000 6 N 5.954396 5.199224 6.141923 3.099660 1.351858 7 N 7.647170 5.328177 5.423341 4.425894 2.190387 8 N 2.553918 5.241709 7.437364 2.783566 4.357196 9 N 9.351025 12.652252 13.176803 9.014792 10.093943 10 C 7.234688 5.852743 6.038333 4.031867 2.081412 11 C 6.608531 4.021492 5.055980 3.740482 1.346164 12 C 4.090992 3.025114 5.796111 2.419830 1.445016 13 C 4.033563 2.886484 4.877463 1.401764 2.486847 14 C 2.846980 2.997428 5.891863 2.439358 3.844572 15 C 3.720786 3.815982 5.637261 2.943105 5.041740 16 C 1.735416 4.208446 7.182796 2.951188 4.266597 17 C 1.718989 6.302349 9.547681 5.001564 5.918681 18 C 2.540564 6.318631 8.806868 4.098745 5.320575 19 C 8.194529 11.539065 12.278757 7.984389 9.099798 20 C 3.987152 7.602902 9.506942 4.770095 6.011901 21 C 4.706500 8.671155 10.841255 6.078058 6.976765 22 C 6.080489 9.897102 11.638527 6.961471 7.877611 23 C 6.763035 10.175588 11.235074 6.767962 7.932876 24 C 6.292290 9.286455 9.952509 5.622350 7.096608 25 C 4.975329 7.971329 9.017687 4.492511 6.088380 26 C 5.258621 2.375875 3.621109 2.354234 2.988175 27 C 6.427496 3.624457 2.346125 2.639968 3.601075 28 C 7.596575 4.077689 1.341832 4.024503 4.605741 29 C 7.833840 3.615441 2.349016 4.937367 5.084780 30 C 6.909926 2.342861 3.606157 4.790528 4.668769 31 C 5.585934 1.356200 4.063619 3.680688 3.659357 32 H 8.025296 6.927714 6.686721 4.764110 3.122725 33 H 6.785131 3.404753 4.804829 4.206906 2.134921 34 H 4.161086 4.787437 5.732183 0.972172 3.181317 35 H 2.842375 2.270594 6.225245 3.355492 4.123194 36 H 2.456191 7.211496 10.626191 6.064417 6.843669 37 H 4.434233 8.667312 11.355445 6.574514 7.217278 38 H 6.781103 10.749790 12.675630 7.977806 8.713746 39 H 7.115212 9.737567 9.805957 5.812719 7.433621 40 H 4.912343 7.368248 8.028615 3.656200 5.615011 41 H 6.573993 4.512184 2.589271 2.239627 3.708476 42 H 8.868347 4.502383 2.591683 5.980155 6.046633 43 H 7.344771 2.553835 4.505050 5.759920 5.404904 44 H 4.135884 2.330039 6.124311 3.358676 2.077350 45 H 3.526253 3.860544 6.737951 2.721064 2.040444 46 H 4.215300 4.656462 5.524635 2.599187 5.152879 47 H 3.474401 4.393181 6.614797 3.929815 5.952881 48 H 4.613717 3.486272 4.916912 3.333093 5.240323 6 7 8 9 10 6 N 0.000000 7 N 2.262672 0.000000 8 N 4.436296 6.398675 0.000000 9 N 9.100672 11.175443 7.627140 0.000000 10 C 1.319702 1.359453 5.716744 9.863439 0.000000 11 C 2.204633 1.319004 5.631339 11.256559 2.085739 12 C 2.431230 3.600211 3.344632 9.973192 3.468391 13 C 3.306347 4.366732 2.962393 9.985125 4.271078 14 C 4.622023 5.864326 2.476478 10.042647 5.717470 15 C 5.742100 6.868055 3.183312 10.375436 6.750337 16 C 4.726234 6.417817 1.301851 8.886871 5.984756 17 C 6.033277 8.042588 2.304958 7.760740 7.351771 18 C 5.232211 7.346764 1.379419 6.863851 6.534403 19 C 8.173176 10.307382 6.484839 1.159360 9.022227 20 C 5.595366 7.824858 2.463132 5.389183 6.814781 21 C 6.471079 8.728774 3.725653 4.831367 7.652807 22 C 7.183233 9.437048 4.870669 3.508376 8.254091 23 C 7.121570 9.322951 5.081260 2.595482 8.092724 24 C 6.330773 8.477042 4.247770 3.511544 7.298149 25 C 5.517794 7.689181 2.868525 4.834483 6.619284 26 C 4.024323 4.287842 4.429079 11.333716 4.616999 27 C 4.372341 4.324802 5.201042 11.518783 4.693245 28 C 5.442089 4.869307 6.552405 12.836642 5.519273 29 C 6.135310 5.351831 7.218078 13.914660 6.206472 30 C 5.893387 5.318077 6.687380 13.771239 6.148774 31 C 4.906121 4.807267 5.354907 12.545148 5.404252 32 H 2.098209 2.150214 6.342750 9.564073 1.080495 33 H 3.232657 2.146591 6.114374 12.199616 3.145682 34 H 3.202063 4.927402 1.966936 8.146811 4.305172 35 H 5.104443 6.116470 3.317554 10.935919 6.145149 36 H 6.901395 8.940260 3.346977 7.715056 8.209275 37 H 6.826788 9.047293 4.063609 5.635257 8.037703 38 H 7.997587 10.237772 5.828291 3.487396 9.038671 39 H 6.603467 8.626290 4.888820 3.493214 7.444778 40 H 5.139420 7.188821 2.523456 5.649333 6.209966 41 H 4.155073 4.372948 4.953604 10.722350 4.479216 42 H 7.073333 6.061386 8.293251 14.919043 7.018141 43 H 6.690794 6.008345 7.443065 14.676206 6.926429 44 H 3.255787 3.979180 4.044533 10.890430 4.123803 45 H 2.502209 4.191019 2.731034 9.127022 3.740115 46 H 5.628901 6.876488 3.004072 9.653252 6.615518 47 H 6.645597 7.868858 3.484587 10.566764 7.719408 48 H 6.080814 6.860916 4.186644 11.334657 6.941838 11 12 13 14 15 11 C 0.000000 12 C 2.525467 0.000000 13 C 3.335072 1.553698 0.000000 14 C 4.762308 2.551279 1.564313 0.000000 15 C 5.832560 3.921640 2.558876 1.535388 0.000000 16 C 5.436228 2.965934 2.521941 1.506183 2.487802 17 C 7.210477 4.769523 4.812015 3.916860 4.687000 18 C 6.649001 4.352027 4.261479 3.669975 4.361567 19 C 10.301135 8.900639 8.905066 8.915007 9.277685 20 C 7.345696 5.317542 5.269166 4.933198 5.495973 21 C 8.312603 6.334432 6.497511 6.138730 6.788616 22 C 9.181159 7.409065 7.561985 7.335790 7.902944 23 C 9.185232 7.609032 7.601147 7.532389 7.942892 24 C 8.317315 6.786504 6.583966 6.592449 6.877402 25 C 7.354899 5.599214 5.334752 5.232549 5.566741 26 C 3.216526 2.511390 1.526218 2.538025 3.006592 27 C 3.576602 3.563400 2.531939 3.630145 3.686219 28 C 4.217034 4.698344 3.806015 4.781085 4.692847 29 C 4.543260 5.059363 4.349494 5.134515 5.135726 30 C 4.259617 4.380736 3.848681 4.428358 4.669256 31 C 3.604145 3.107316 2.563110 3.124879 3.632357 32 H 3.128620 4.454050 5.201040 6.624670 7.603703 33 H 1.080629 2.860857 3.519134 4.817777 5.829519 34 H 4.300646 2.633923 1.925155 2.514977 3.107390 35 H 4.893987 2.756383 2.167172 1.092588 2.155766 36 H 8.136180 5.727809 5.871029 4.953774 5.687175 37 H 8.550195 6.477366 6.781682 6.302553 7.069210 38 H 10.008911 8.260459 8.517858 8.265944 8.884886 39 H 8.570634 7.253396 6.931668 7.069134 7.214405 40 H 6.821313 5.133969 4.631787 4.609529 4.785496 41 H 3.857964 3.799320 2.721939 3.871902 3.835851 42 H 5.366928 6.103553 5.432291 6.186868 6.105049 43 H 4.928091 5.063834 4.697647 5.102166 5.382868 44 H 2.751271 1.090914 2.188846 2.817126 4.234470 45 H 3.312662 1.090598 2.180962 2.755725 4.191779 46 H 5.995016 4.213060 2.775214 2.167290 1.091780 47 H 6.796067 4.718856 3.511432 2.173525 1.092623 48 H 5.799544 4.243863 2.822635 2.173368 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432196 0.000000 18 C 2.226351 1.365919 0.000000 19 C 7.736842 6.615126 5.704504 0.000000 20 C 3.596085 2.537535 1.474779 4.229829 0.000000 21 C 4.716958 3.036161 2.503727 3.720643 1.399603 22 C 5.972818 4.412446 3.775671 2.454079 2.420635 23 C 6.317487 5.203845 4.268395 1.436124 2.793708 24 C 5.537290 4.937701 3.764163 2.455447 2.420116 25 C 4.154435 3.755255 2.486269 3.722420 1.399144 26 C 3.866665 6.242903 5.754610 10.281940 6.760436 27 C 4.885336 7.247012 6.567726 10.532124 7.383027 28 C 6.141383 8.539972 7.921657 11.870651 8.764995 29 C 6.585680 8.989291 8.557547 12.909187 9.551807 30 C 5.872027 8.206564 7.956217 12.714939 9.086098 31 C 4.524484 6.840065 6.597482 11.468032 7.751231 32 H 6.774251 7.957626 7.052762 8.817696 7.121468 33 H 5.701626 7.617288 7.188109 11.214187 8.035754 34 H 2.487035 4.230359 3.210621 7.090607 3.800883 35 H 2.119606 4.263433 4.327895 9.794812 5.699078 36 H 3.490996 1.079657 2.207280 6.609265 2.937675 37 H 4.822133 2.755160 2.728315 4.586183 2.159830 38 H 6.860830 5.079864 4.649971 2.672748 3.404134 39 H 6.179327 5.874399 4.633320 2.675150 3.403462 40 H 3.774525 4.019673 2.683991 4.596741 2.149220 41 H 4.908730 7.154306 6.300287 9.778784 6.928985 42 H 7.651456 10.057415 9.635867 13.929373 10.624337 43 H 6.513390 8.760492 8.651381 13.601963 9.856093 44 H 3.364997 5.100312 4.957000 9.801773 6.065880 45 H 2.568508 3.917455 3.500319 8.041218 4.420168 46 H 2.772249 4.813555 4.207707 8.592637 5.106690 47 H 2.698951 4.504279 4.415964 9.460159 5.607747 48 H 3.440137 5.718224 5.414473 10.252821 6.540386 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399151 0.000000 24 C 2.786654 2.423848 1.398579 0.000000 25 C 2.412627 2.787744 2.408694 1.386185 0.000000 26 C 8.013303 9.053767 9.017384 7.926595 6.721349 27 C 8.694382 9.601389 9.366905 8.164344 7.084972 28 C 10.077609 10.985375 10.729300 9.507210 8.451362 29 C 10.826196 11.833612 11.705043 10.538871 9.401746 30 C 10.295014 11.402309 11.435771 10.363520 9.137769 31 C 8.936927 10.068052 10.160379 9.137865 7.880434 32 H 7.866560 8.298033 8.033131 7.295554 6.810003 33 H 9.035019 9.989276 10.047226 9.157511 8.112908 34 H 5.114218 5.997697 5.838529 4.730308 3.554225 35 H 6.792598 8.061644 8.388929 7.537102 6.164110 36 H 2.942398 4.260625 5.270294 5.276415 4.277033 37 H 1.084686 2.134249 3.386453 3.871063 3.400016 38 H 2.148072 1.083981 2.155237 3.405047 3.871687 39 H 3.870663 3.405177 2.154721 1.084022 2.148197 40 H 3.393444 3.871322 3.392274 2.143896 1.083595 41 H 8.259261 9.051401 8.684853 7.429750 6.452045 42 H 11.904617 12.901119 12.745058 11.559523 10.443940 43 H 11.017369 12.176818 12.294183 11.268747 10.010385 44 H 7.000556 8.154988 8.480635 7.729042 6.503584 45 H 5.335859 6.428298 6.731750 6.032423 4.856218 46 H 6.466304 7.451898 7.321338 6.158949 4.928233 47 H 6.815300 7.970000 8.110091 7.133899 5.819035 48 H 7.846049 8.947732 8.940586 7.825821 6.543765 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406102 1.385613 0.000000 29 C 2.823777 2.428194 1.385287 0.000000 30 C 2.442392 2.786108 2.382125 1.390363 0.000000 31 C 1.394686 2.379189 2.721812 2.393475 1.384084 32 H 5.593514 5.534271 6.330455 7.105648 7.152907 33 H 3.019886 3.470085 3.845316 3.858540 3.447789 34 H 3.197827 3.606694 4.991600 5.875732 5.636248 35 H 2.754186 4.036336 4.995210 5.050252 4.094278 36 H 7.295996 8.321793 9.609460 10.027809 9.200247 37 H 8.305006 9.126278 10.494293 11.127820 10.472468 38 H 10.023795 10.615909 12.000439 12.818224 12.341253 39 H 8.158917 8.213275 9.504334 10.629294 10.594930 40 H 5.918673 6.168161 7.513274 8.513008 8.339997 41 H 2.144861 1.081634 2.146941 3.403006 3.867634 42 H 3.906732 3.403308 2.146099 1.083174 2.163149 43 H 3.409240 3.869080 3.379066 2.163225 1.083493 44 H 2.740179 3.975947 4.909031 4.966099 4.040733 45 H 3.460750 4.470284 5.690270 6.117363 5.424921 46 H 3.333230 3.681719 4.778940 5.486025 5.257771 47 H 4.013748 4.746835 5.674652 6.000280 5.437165 48 H 2.671043 3.207075 3.963304 4.282101 3.889703 31 32 33 34 35 31 C 0.000000 32 H 6.445938 0.000000 33 H 2.996643 4.159726 0.000000 34 H 4.437082 4.939955 4.869713 0.000000 35 H 2.818409 7.125817 4.747623 3.513640 0.000000 36 H 7.836533 8.765765 8.550690 5.269030 5.208837 37 H 9.093183 8.317743 9.209930 5.642192 6.802783 38 H 10.992890 9.038363 10.823384 7.017041 8.929162 39 H 9.444542 7.353286 9.433263 5.014770 8.076509 40 H 7.139909 6.469328 7.535189 2.781871 5.624306 41 H 3.366510 5.177237 4.033013 3.162766 4.519476 42 H 3.386877 7.870707 4.620692 6.928479 6.058369 43 H 2.134823 7.948971 3.989614 6.558163 4.566259 44 H 2.807717 5.157421 2.724647 3.622834 2.577261 45 H 4.108390 4.585930 3.808668 2.526567 3.065571 46 H 4.264064 7.361836 6.146441 2.675923 3.060787 47 H 4.440994 8.569632 6.762651 3.925070 2.517516 48 H 3.087183 7.837893 5.632299 3.766571 2.474392 36 37 38 39 40 36 H 0.000000 37 H 2.338967 0.000000 38 H 4.728215 2.460345 0.000000 39 H 6.286896 4.955023 4.298847 0.000000 40 H 4.741796 4.295190 4.955272 2.475055 0.000000 41 H 8.230015 8.802963 10.088194 7.376145 5.490803 42 H 11.091933 12.210972 13.890042 11.609701 9.535674 43 H 9.704523 11.110569 13.083666 11.552995 9.254583 44 H 5.990982 6.998165 8.950565 8.256312 6.085312 45 H 4.823691 5.433570 7.239466 6.611169 4.565786 46 H 5.824967 6.905010 8.480410 6.379173 4.037509 47 H 5.396768 7.009219 8.906437 7.543330 5.144485 48 H 6.716260 8.127392 9.939384 8.087559 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521474 0.000000 44 H 4.457428 5.962452 4.521303 0.000000 45 H 4.539016 7.172171 6.078948 1.773604 0.000000 46 H 3.520202 6.447606 6.092881 4.761703 4.400326 47 H 4.914633 6.921703 6.018819 4.921166 4.846933 48 H 3.562716 5.184937 4.589713 4.430075 4.750992 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773417 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329296 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5979453180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5554955296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000013 -0.000009 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3164 1764. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000104 -0.000000752 -0.000000936 2 9 0.000000084 0.000000179 0.000001475 3 9 0.000000630 0.000001413 0.000000293 4 8 0.000001477 0.000001540 -0.000001273 5 7 -0.000006405 -0.000001332 0.000000174 6 7 0.000001176 0.000004782 -0.000006561 7 7 0.000006049 -0.000002063 0.000003481 8 7 0.000000806 -0.000002098 -0.000000483 9 7 0.000003034 -0.000002224 -0.000002285 10 6 0.000008974 0.000001885 0.000006084 11 6 -0.000003638 -0.000003403 0.000000093 12 6 -0.000003420 -0.000000043 0.000000311 13 6 0.000001446 -0.000000831 -0.000001969 14 6 -0.000001806 0.000001020 -0.000000284 15 6 0.000001693 0.000000398 -0.000000381 16 6 -0.000001964 0.000002221 0.000002487 17 6 0.000000916 0.000000433 -0.000002526 18 6 0.000000110 -0.000000640 0.000001095 19 6 -0.000006218 -0.000000467 0.000002784 20 6 0.000001286 -0.000001650 -0.000002543 21 6 -0.000000210 -0.000001136 0.000000205 22 6 0.000000370 -0.000001926 0.000001901 23 6 0.000001654 -0.000002115 -0.000004139 24 6 0.000000588 -0.000001783 -0.000000926 25 6 -0.000001427 0.000000697 -0.000001568 26 6 -0.000002201 0.000000873 0.000002686 27 6 -0.000000032 0.000000667 -0.000000088 28 6 -0.000000010 0.000000539 -0.000000238 29 6 -0.000000374 0.000000879 0.000001361 30 6 0.000000047 0.000001746 -0.000000390 31 6 0.000002267 0.000001306 0.000001237 32 1 -0.000000016 0.000000036 0.000000069 33 1 -0.000001375 0.000000550 0.000001053 34 1 -0.000000488 -0.000002100 0.000000882 35 1 -0.000000907 0.000000299 -0.000000384 36 1 -0.000001109 0.000000400 0.000000453 37 1 0.000000804 -0.000000842 0.000000189 38 1 0.000000116 -0.000001123 -0.000000587 39 1 -0.000000467 -0.000000442 -0.000001242 40 1 -0.000000137 -0.000000405 0.000000547 41 1 -0.000000260 0.000000102 -0.000000915 42 1 -0.000000442 0.000001401 0.000000300 43 1 0.000000334 0.000001372 0.000000498 44 1 0.000001397 0.000000180 0.000000750 45 1 0.000000393 -0.000000239 -0.000000686 46 1 -0.000000969 0.000000991 -0.000000292 47 1 -0.000000733 0.000000611 0.000000189 48 1 -0.000000938 0.000001094 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008974 RMS 0.000001962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009068 RMS 0.000001321 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 DE= 7.93D-10 DEPred=-6.18D-10 R=-1.28D+00 Trust test=-1.28D+00 RLast= 3.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00007 0.00148 0.00274 0.00396 0.00450 Eigenvalues --- 0.00608 0.00852 0.00975 0.01186 0.01357 Eigenvalues --- 0.01615 0.01770 0.01795 0.01929 0.02053 Eigenvalues --- 0.02086 0.02118 0.02143 0.02161 0.02177 Eigenvalues --- 0.02189 0.02228 0.02239 0.02247 0.02290 Eigenvalues --- 0.02300 0.02372 0.02433 0.02609 0.02620 Eigenvalues --- 0.02657 0.02962 0.03386 0.04185 0.04430 Eigenvalues --- 0.04830 0.04983 0.05090 0.05320 0.05600 Eigenvalues --- 0.05691 0.05872 0.05969 0.06399 0.07028 Eigenvalues --- 0.07776 0.08070 0.08626 0.09222 0.11232 Eigenvalues --- 0.12660 0.13152 0.13957 0.14534 0.14687 Eigenvalues --- 0.15119 0.15516 0.15667 0.15766 0.15926 Eigenvalues --- 0.15974 0.15989 0.16053 0.16346 0.16825 Eigenvalues --- 0.17734 0.18008 0.19056 0.19214 0.19612 Eigenvalues --- 0.21198 0.21842 0.21954 0.22246 0.22583 Eigenvalues --- 0.23126 0.23361 0.24065 0.24418 0.24511 Eigenvalues --- 0.24823 0.25016 0.25670 0.27658 0.28391 Eigenvalues --- 0.28696 0.29153 0.29409 0.30701 0.31860 Eigenvalues --- 0.32037 0.32578 0.33359 0.34246 0.34436 Eigenvalues --- 0.34553 0.34836 0.34866 0.35308 0.35389 Eigenvalues --- 0.35445 0.35513 0.35561 0.35584 0.35756 Eigenvalues --- 0.36058 0.36261 0.36301 0.36953 0.37794 Eigenvalues --- 0.38308 0.39100 0.39654 0.41181 0.42074 Eigenvalues --- 0.42734 0.43107 0.44522 0.44706 0.45283 Eigenvalues --- 0.46064 0.46395 0.47152 0.47339 0.48057 Eigenvalues --- 0.48628 0.49291 0.49901 0.50617 0.51014 Eigenvalues --- 0.52110 0.52767 0.53689 0.55619 0.59864 Eigenvalues --- 0.63301 0.67620 1.27089 Eigenvalue 1 is 7.41D-05 Eigenvector: D17 D19 D18 D14 D16 1 -0.35864 -0.35814 -0.35785 -0.22166 -0.22116 D15 D73 D74 D75 D76 1 -0.22087 0.19310 0.18197 0.15329 0.14216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 108 107 106 105 104 RFO step: Lambda=-7.96590716D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06204 0.07264 0.67803 0.02029 0.16701 Iteration 1 RMS(Cart)= 0.00007132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00001 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73068 0.00000 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00001 0.00001 0.00000 0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00000 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91282 -0.00001 -0.00001 0.00000 -0.00001 1.91281 A4 2.10680 0.00000 0.00001 0.00000 0.00001 2.10682 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78634 0.00001 0.00002 0.00000 0.00002 1.78636 A7 1.78503 0.00000 0.00001 0.00000 0.00001 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01130 -0.00001 -0.00001 0.00000 -0.00001 2.01128 A10 2.12194 0.00000 0.00001 0.00000 0.00001 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14405 0.00000 -0.00001 0.00000 -0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00001 1.95484 A16 1.90603 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 -0.00001 0.00000 -0.00001 1.85571 A18 1.92853 0.00000 0.00001 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00001 0.00000 0.00000 1.89863 A21 1.91666 0.00000 -0.00001 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00001 0.00000 0.00000 1.92922 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 -0.00001 0.00000 -0.00001 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94220 0.00000 0.00000 0.00000 -0.00001 1.94219 A28 1.92729 0.00000 -0.00001 0.00000 -0.00001 1.92728 A29 1.88480 0.00000 0.00001 0.00000 0.00001 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92794 0.00000 -0.00001 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00001 0.00000 0.00001 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98439 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 -0.00001 0.00000 -0.00001 2.15702 A42 1.92614 0.00000 0.00001 0.00000 0.00001 1.92615 A43 2.11202 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24475 0.00000 0.00001 0.00000 0.00001 2.24476 A45 1.99304 0.00000 -0.00001 0.00000 -0.00001 1.99303 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00001 2.09870 A53 2.07749 0.00000 -0.00001 0.00000 -0.00001 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09241 0.00000 -0.00001 0.00000 -0.00001 2.09240 A58 2.09503 0.00000 0.00001 0.00000 0.00001 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 -0.00001 0.00000 -0.00001 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00001 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10242 0.00000 -0.00001 0.00000 -0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14003 0.00001 0.00007 0.00000 0.00006 3.14010 A85 3.14385 0.00000 -0.00002 -0.00001 -0.00003 3.14382 D1 -0.00066 0.00000 0.00002 0.00000 0.00002 -0.00064 D2 3.12912 0.00000 0.00000 0.00001 0.00001 3.12913 D3 0.00841 0.00000 -0.00001 0.00000 -0.00001 0.00840 D4 -3.11021 0.00000 -0.00003 0.00000 -0.00003 -3.11024 D5 1.21042 0.00000 0.00010 -0.00002 0.00008 1.21050 D6 -0.90700 0.00000 0.00010 -0.00002 0.00008 -0.90692 D7 -3.00551 0.00000 0.00009 -0.00002 0.00007 -3.00544 D8 0.00666 0.00000 0.00001 0.00000 0.00001 0.00667 D9 3.08188 0.00000 0.00002 0.00001 0.00002 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13696 0.00000 0.00002 0.00000 0.00002 3.13698 D12 -3.07601 0.00000 -0.00001 -0.00001 -0.00002 -3.07602 D13 0.06940 0.00000 0.00001 -0.00001 0.00000 0.06940 D14 -1.60691 0.00000 -0.00010 0.00001 -0.00009 -1.60701 D15 2.53420 0.00000 -0.00011 0.00001 -0.00010 2.53411 D16 0.48841 0.00000 -0.00011 0.00001 -0.00010 0.48832 D17 1.45355 0.00000 -0.00009 0.00002 -0.00008 1.45347 D18 -0.68852 0.00000 -0.00010 0.00002 -0.00008 -0.68860 D19 -2.73431 0.00000 -0.00010 0.00002 -0.00008 -2.73439 D20 -0.00300 0.00000 -0.00001 0.00000 -0.00001 -0.00301 D21 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D22 -0.00183 0.00000 0.00001 0.00000 0.00001 -0.00182 D23 -3.13647 0.00000 0.00001 0.00000 0.00001 -3.13646 D24 0.00607 0.00000 -0.00001 0.00000 -0.00001 0.00606 D25 -3.13952 0.00000 -0.00003 0.00000 -0.00003 -3.13954 D26 -0.00731 0.00000 -0.00002 0.00000 -0.00002 -0.00733 D27 -3.13696 0.00000 -0.00001 -0.00001 -0.00001 -3.13698 D28 0.01420 0.00000 0.00001 0.00000 0.00001 0.01421 D29 -3.13898 0.00000 0.00002 0.00000 0.00002 -3.13896 D30 0.92558 0.00000 0.00002 0.00001 0.00003 0.92560 D31 3.05051 0.00000 0.00002 0.00001 0.00003 3.05054 D32 -1.11679 0.00000 0.00002 0.00001 0.00002 -1.11677 D33 3.05483 0.00000 0.00002 0.00001 0.00003 3.05485 D34 -1.10343 0.00000 0.00002 0.00001 0.00003 -1.10340 D35 1.01246 0.00000 0.00002 0.00001 0.00002 1.01248 D36 -1.13298 0.00000 0.00003 0.00001 0.00003 -1.13295 D37 0.99195 0.00000 0.00003 0.00001 0.00004 0.99198 D38 3.10784 0.00000 0.00002 0.00001 0.00003 3.10787 D39 -1.02886 0.00000 0.00001 0.00002 0.00003 -1.02883 D40 1.10298 0.00000 0.00001 0.00001 0.00002 1.10301 D41 -3.11764 0.00000 0.00001 0.00002 0.00003 -3.11761 D42 3.13692 0.00000 0.00002 0.00001 0.00003 3.13695 D43 -1.01443 0.00000 0.00002 0.00001 0.00003 -1.01440 D44 1.04814 0.00000 0.00002 0.00001 0.00003 1.04817 D45 1.03320 0.00000 0.00003 0.00002 0.00004 1.03325 D46 -3.11814 0.00000 0.00003 0.00002 0.00004 -3.11810 D47 -1.05558 0.00000 0.00003 0.00002 0.00005 -1.05553 D48 -0.03569 0.00000 0.00002 -0.00001 0.00001 -0.03568 D49 -3.14110 0.00000 0.00005 -0.00001 0.00005 -3.14105 D50 2.03796 0.00000 0.00002 -0.00001 0.00001 2.03797 D51 -1.06745 0.00000 0.00005 0.00000 0.00005 -1.06740 D52 -2.13562 0.00000 0.00001 -0.00001 -0.00001 -2.13562 D53 1.04216 0.00000 0.00004 0.00000 0.00003 1.04219 D54 1.00224 0.00000 -0.00004 -0.00001 -0.00004 1.00220 D55 3.10030 0.00000 -0.00004 -0.00001 -0.00005 3.10025 D56 -1.08976 0.00000 -0.00005 -0.00001 -0.00005 -1.08981 D57 -1.13638 0.00000 -0.00003 0.00000 -0.00003 -1.13641 D58 0.96168 0.00000 -0.00003 0.00000 -0.00004 0.96164 D59 3.05480 0.00000 -0.00004 0.00000 -0.00004 3.05476 D60 3.07981 0.00000 -0.00003 -0.00001 -0.00004 3.07977 D61 -1.10532 0.00000 -0.00004 -0.00001 -0.00004 -1.10536 D62 0.98780 0.00000 -0.00004 0.00000 -0.00005 0.98776 D63 2.36333 0.00000 -0.00006 0.00000 -0.00005 2.36328 D64 -0.79125 0.00000 -0.00007 0.00001 -0.00006 -0.79132 D65 -1.77241 0.00000 -0.00006 0.00000 -0.00006 -1.77248 D66 1.35619 0.00000 -0.00008 0.00001 -0.00007 1.35611 D67 0.30347 0.00000 -0.00006 0.00000 -0.00006 0.30341 D68 -2.85111 0.00000 -0.00008 0.00001 -0.00007 -2.85118 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13977 0.00000 -0.00001 0.00000 0.00000 3.13977 D71 3.10199 0.00000 0.00002 0.00000 0.00002 3.10201 D72 -0.02702 0.00000 0.00001 0.00000 0.00002 -0.02701 D73 2.82932 0.00000 0.00011 -0.00001 0.00010 2.82942 D74 -0.31157 0.00000 0.00013 -0.00001 0.00012 -0.31146 D75 -0.32543 0.00000 0.00012 -0.00001 0.00011 -0.32532 D76 2.81687 0.00000 0.00013 -0.00001 0.00012 2.81699 D77 3.12943 0.00000 0.00001 0.00000 0.00000 3.12943 D78 -0.03279 0.00000 0.00001 -0.00001 0.00000 -0.03279 D79 -0.01286 0.00000 0.00000 0.00000 -0.00001 -0.01287 D80 3.10811 0.00000 -0.00001 -0.00001 -0.00001 3.10810 D81 -3.13302 0.00000 -0.00001 0.00001 0.00000 -3.13302 D82 0.00339 0.00000 0.00000 0.00000 0.00000 0.00339 D83 0.00926 0.00000 0.00000 0.00001 0.00001 0.00927 D84 -3.13752 0.00000 0.00001 0.00000 0.00001 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13870 0.00000 -0.00001 0.00000 -0.00001 3.13869 D87 -3.11394 0.00000 0.00001 0.00000 0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14012 0.00000 -0.00002 0.00001 -0.00001 3.14011 D90 0.00201 0.00000 0.00000 0.00001 0.00001 0.00202 D91 0.00866 0.00000 -0.00001 0.00001 0.00000 0.00865 D92 -3.12946 0.00000 0.00001 0.00000 0.00002 -3.12944 D93 3.13952 0.00000 0.00002 -0.00001 0.00001 3.13953 D94 0.00018 0.00000 0.00001 -0.00001 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 -0.00001 -0.00556 D96 3.13829 0.00000 -0.00001 0.00000 -0.00002 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 -0.00001 0.00000 0.00000 -3.13653 D99 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D100 0.00280 0.00000 0.00001 0.00000 0.00001 0.00281 D101 -3.10667 0.00000 0.00004 0.00001 0.00005 -3.10662 D102 0.02489 0.00000 0.00003 0.00001 0.00004 0.02493 D103 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02615 0.00000 -0.00004 -0.00001 -0.00005 -0.02620 D106 3.10462 0.00000 -0.00003 -0.00001 -0.00004 3.10458 D107 -3.13261 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14070 0.00000 -0.00002 0.00000 -0.00002 3.14068 D110 0.00095 0.00000 -0.00001 0.00000 -0.00001 0.00093 D111 0.00923 0.00000 -0.00001 0.00000 -0.00002 0.00921 D112 -3.13053 0.00000 -0.00001 0.00000 0.00000 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D114 -0.00110 0.00000 0.00001 0.00000 0.00002 -0.00108 D115 -0.00146 0.00000 0.00001 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00001 0.00000 0.00001 3.13865 D117 0.00033 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.376910D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988492 7.925193 6.666760 2 9 0 -2.032096 10.800146 2.837377 3 9 0 2.387643 9.510155 -0.021465 4 8 0 1.075920 8.398688 4.442604 5 7 0 1.120320 11.153818 5.092945 6 7 0 2.125778 10.890956 5.957512 7 7 0 2.739713 12.499708 4.489647 8 7 0 -0.505155 7.357794 6.483468 9 7 0 3.779291 4.284744 11.994635 10 6 0 3.068353 11.722582 5.555564 11 6 0 1.508196 12.107769 4.225947 12 6 0 -0.107259 10.392671 5.135204 13 6 0 -0.066053 9.168012 4.179961 14 6 0 -1.360489 8.308920 4.362927 15 6 0 -1.357660 7.090927 3.428101 16 6 0 -1.491107 7.853082 5.792522 17 6 0 -2.205351 7.240743 8.035386 18 6 0 -0.886381 7.012524 7.763413 19 6 0 2.992999 4.749979 11.280900 20 6 0 0.113075 6.438025 8.683205 21 6 0 -0.104021 6.415780 10.065691 22 6 0 0.834635 5.860882 10.920558 23 6 0 2.016603 5.324449 10.398239 24 6 0 2.249136 5.351196 9.019386 25 6 0 1.301611 5.904903 8.172556 26 6 0 0.048614 9.657469 2.738915 27 6 0 1.174553 9.344560 1.979859 28 6 0 1.292228 9.826377 0.686055 29 6 0 0.322373 10.622780 0.099417 30 6 0 -0.806477 10.941937 0.845705 31 6 0 -0.921986 10.458224 2.137358 32 1 0 4.026158 11.775245 6.052860 33 1 0 0.868642 12.478499 3.437724 34 1 0 0.945610 7.984818 5.312578 35 1 0 -2.220452 8.939492 4.125034 36 1 0 -2.753200 7.027974 8.941064 37 1 0 -1.004605 6.851833 10.484437 38 1 0 0.662297 5.848880 11.990684 39 1 0 3.167241 4.937566 8.618019 40 1 0 1.476114 5.923197 7.103263 41 1 0 1.956082 8.733260 2.410506 42 1 0 0.450903 10.983005 -0.913987 43 1 0 -1.596990 11.561115 0.438687 44 1 0 -0.943555 11.046088 4.882723 45 1 0 -0.223657 10.055657 6.165870 46 1 0 -0.469830 6.482144 3.610093 47 1 0 -2.246572 6.478252 3.596306 48 1 0 -1.352065 7.410988 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883054 0.000000 3 F 8.726241 5.419515 0.000000 4 O 4.657307 4.243055 4.783711 0.000000 5 N 5.457403 3.892351 5.519504 2.831193 0.000000 6 N 5.954371 5.199173 6.141934 3.099765 1.351858 7 N 7.647113 5.328102 5.423238 4.425922 2.190393 8 N 2.553919 5.241690 7.437411 2.783592 4.357238 9 N 9.351043 12.652195 13.176807 9.014761 10.093940 10 C 7.234659 5.852693 6.038332 4.031965 2.081428 11 C 6.608458 4.021402 5.055841 3.740466 1.346164 12 C 4.090919 3.025069 5.796086 2.419830 1.445019 13 C 4.033536 2.886471 4.877465 1.401764 2.486855 14 C 2.846978 2.997427 5.891889 2.439364 3.844579 15 C 3.720822 3.816035 5.637328 2.943089 5.041743 16 C 1.735412 4.208412 7.182829 2.951202 4.266593 17 C 1.718988 6.302275 9.547705 5.001566 5.918632 18 C 2.540568 6.318590 8.806913 4.098761 5.320579 19 C 8.194541 11.539028 12.278810 7.984394 9.099828 20 C 3.987159 7.602865 9.506993 4.770111 6.011922 21 C 4.706510 8.671139 10.841321 6.078099 6.976834 22 C 6.080500 9.897085 11.638594 6.961505 7.877681 23 C 6.763046 10.175552 11.235125 6.767970 7.932907 24 C 6.292301 9.286400 9.952543 5.622328 7.096590 25 C 4.975338 7.971270 9.017721 4.492488 6.088349 26 C 5.258589 2.375871 3.621112 2.354240 2.988155 27 C 6.427487 3.624454 2.346125 2.639984 3.601064 28 C 7.596571 4.077689 1.341832 4.024519 4.605685 29 C 7.833824 3.615441 2.349018 4.937377 5.084687 30 C 6.909893 2.342863 3.606159 4.790534 4.668671 31 C 5.585890 1.356201 4.063618 3.680689 3.659284 32 H 8.025278 6.927668 6.686762 4.764238 3.122740 33 H 6.785039 3.404639 4.804624 4.206852 2.134918 34 H 4.161072 4.787424 5.732201 0.972175 3.181403 35 H 2.842369 2.270588 6.225242 3.355501 4.123208 36 H 2.456181 7.211399 10.626213 6.064417 6.843593 37 H 4.434249 8.667320 11.355527 6.574579 7.217379 38 H 6.781114 10.749782 12.675704 7.977851 8.713837 39 H 7.115221 9.737493 9.805968 5.812665 7.433560 40 H 4.912355 7.368172 8.028630 3.656134 5.614924 41 H 6.574000 4.512184 2.589265 2.239653 3.708514 42 H 8.868335 4.502383 2.591687 5.980168 6.046530 43 H 7.344732 2.553841 4.505050 5.759926 5.404792 44 H 4.135763 2.329989 6.124298 3.358676 2.077349 45 H 3.526199 3.860516 6.737921 2.721046 2.040441 46 H 4.215360 4.656491 5.524691 2.599146 5.152860 47 H 3.474445 4.393261 6.614880 3.929790 5.952882 48 H 4.613730 3.486347 4.917007 3.333101 5.240346 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436402 6.398732 0.000000 9 N 9.100713 11.175473 7.627127 0.000000 10 C 1.319702 1.359451 5.716847 9.863493 0.000000 11 C 2.204623 1.319011 5.631363 11.256558 2.085748 12 C 2.431241 3.600222 3.344640 9.973156 3.468412 13 C 3.306410 4.366741 2.962405 9.985094 4.271138 14 C 4.622085 5.864335 2.476476 10.042624 5.717528 15 C 5.742167 6.868061 3.183277 10.375376 6.750402 16 C 4.726283 6.417823 1.301853 8.886864 5.984802 17 C 6.033265 8.042552 2.304955 7.760768 7.351759 18 C 5.232266 7.346787 1.379421 6.863856 6.534460 19 C 8.173256 10.307452 6.484838 1.159361 9.022324 20 C 5.595441 7.824906 2.463133 5.389186 6.814862 21 C 6.471192 8.728875 3.725670 4.831382 7.652931 22 C 7.183349 9.437157 4.870682 3.508397 8.254222 23 C 7.121655 9.323020 5.081259 2.595483 8.092823 24 C 6.330815 8.477052 4.247756 3.511524 7.298200 25 C 5.517825 7.689175 2.868504 4.834469 6.619322 26 C 4.024359 4.287820 4.429091 11.333688 4.617037 27 C 4.372402 4.324780 5.201072 11.518773 4.693308 28 C 5.442095 4.869212 6.552442 12.836634 5.519269 29 C 6.135265 5.351683 7.218106 13.914640 6.206409 30 C 5.893326 5.317935 6.687395 13.771206 6.148698 31 C 4.906088 4.807178 5.354912 12.545109 5.404215 32 H 2.098215 2.150214 6.342877 9.564164 1.080494 33 H 3.232648 2.146601 6.114367 12.199599 3.145693 34 H 3.202245 4.927499 1.966942 8.146789 4.305341 35 H 5.104498 6.116479 3.317563 10.935914 6.145198 36 H 6.901350 8.940195 3.346979 7.715118 8.209229 37 H 6.826921 9.047426 4.063643 5.635274 8.037846 38 H 7.997716 10.237906 5.828309 3.487433 9.038819 39 H 6.603468 8.626252 4.888793 3.493182 7.444786 40 H 5.139400 7.188753 2.523419 5.649307 6.209949 41 H 4.155202 4.372990 4.953646 10.722355 4.479351 42 H 7.073272 6.061212 8.293283 14.919027 7.018056 43 H 6.690706 6.008180 7.443077 14.676168 6.926322 44 H 3.255770 3.979194 4.044513 10.890378 4.123805 45 H 2.502195 4.191023 2.731038 9.126966 3.740113 46 H 5.628959 6.876471 3.004047 9.653193 6.615572 47 H 6.645652 7.868865 3.484514 10.566666 7.719464 48 H 6.080903 6.860943 4.186623 11.334611 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762287 2.551278 1.564315 0.000000 15 C 5.832529 3.921635 2.558871 1.535387 0.000000 16 C 5.436206 2.965909 2.521938 1.506184 2.487805 17 C 7.210423 4.769454 4.811992 3.916854 4.687014 18 C 6.648999 4.352000 4.261478 3.669976 4.361557 19 C 10.301169 8.900626 8.905063 8.915002 9.277646 20 C 7.345713 5.317526 5.269167 4.933197 5.495949 21 C 8.312677 6.334459 6.497541 6.138746 6.788596 22 C 9.181236 7.409088 7.562010 7.335801 7.902915 23 C 9.185266 7.609022 7.601146 7.532384 7.942854 24 C 8.317291 6.786452 6.583936 6.592430 6.877362 25 C 7.354860 5.599151 5.334717 5.232528 5.566708 26 C 3.216460 2.511379 1.526214 2.538026 3.006614 27 C 3.576529 3.563396 2.531940 3.630152 3.686241 28 C 4.216898 4.698318 3.806015 4.781106 4.692911 29 C 4.543085 5.059317 4.349490 5.134540 5.135820 30 C 4.259449 4.380686 3.848675 4.428382 4.669353 31 C 3.604024 3.107275 2.563102 3.124892 3.632426 32 H 3.128629 4.454070 5.201116 6.624746 7.603795 33 H 1.080631 2.860856 3.519076 4.817719 5.829447 34 H 4.300697 2.633961 1.925158 2.514950 3.107306 35 H 4.893973 2.756403 2.167180 1.092589 2.155763 36 H 8.136101 5.727719 5.870999 4.953767 5.687201 37 H 8.550306 6.477426 6.781739 6.302589 7.069207 38 H 10.009015 8.260499 8.517894 8.265962 8.884859 39 H 8.570562 7.253311 6.931610 7.069100 7.214356 40 H 6.821211 5.133861 4.631717 4.609494 4.785466 41 H 3.857945 3.799342 2.721949 3.871906 3.835837 42 H 5.366738 6.103503 5.432287 6.186897 6.105154 43 H 4.927915 5.063777 4.697642 5.102192 5.382978 44 H 2.751291 1.090912 2.188848 2.817111 4.234466 45 H 3.312670 1.090596 2.180961 2.755736 4.191774 46 H 5.994958 4.213033 2.775188 2.167289 1.091779 47 H 6.796043 4.718850 3.511427 2.173521 1.092624 48 H 5.799531 4.243879 2.822649 2.173364 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736844 6.615142 5.704508 0.000000 20 C 3.596086 2.537543 1.474780 4.229832 0.000000 21 C 4.716972 3.036164 2.503732 3.720639 1.399605 22 C 5.972829 4.412454 3.775677 2.454075 2.420639 23 C 6.317488 5.203860 4.268398 1.436124 2.793710 24 C 5.537283 4.937722 3.764165 2.455451 2.420118 25 C 4.154425 3.755273 2.486269 3.722424 1.399142 26 C 3.866661 6.242879 5.754610 10.281944 6.760441 27 C 4.885350 7.247014 6.567750 10.532154 7.383056 28 C 6.141405 8.539979 7.921686 11.870686 8.765029 29 C 6.585695 8.989281 8.557562 12.909206 9.551827 30 C 5.872031 8.206535 7.956215 12.714938 9.086100 31 C 4.524476 6.840025 6.597470 11.468021 7.751223 32 H 6.774316 7.957627 7.052839 8.817833 7.121576 33 H 5.701576 7.617218 7.188085 11.214201 8.035749 34 H 2.487025 4.230353 3.210629 7.090617 3.800895 35 H 2.119610 4.263430 4.327904 9.794820 5.699088 36 H 3.490989 1.079658 2.207287 6.609303 2.937697 37 H 4.822163 2.755157 2.728327 4.586173 2.159834 38 H 6.860845 5.079868 4.649977 2.672742 3.404138 39 H 6.179310 5.874422 4.633319 2.675161 3.403462 40 H 3.774507 4.019698 2.683992 4.596741 2.149218 41 H 4.908752 7.154328 6.300328 9.778834 6.929034 42 H 7.651475 10.057409 9.635887 13.929398 10.624361 43 H 6.513391 8.760454 8.651373 13.601954 9.856086 44 H 3.364942 5.100202 4.956943 9.801740 6.065836 45 H 2.568493 3.917389 3.500286 8.041182 4.420138 46 H 2.772268 4.813598 4.207717 8.592604 5.106680 47 H 2.698935 4.504279 4.415920 9.460075 5.607682 48 H 3.440136 5.718227 5.414467 10.252800 6.540373 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412624 2.787744 2.408694 1.386187 0.000000 26 C 8.013332 9.053794 9.017389 7.926576 6.721326 27 C 8.694434 9.601440 9.366935 8.164350 7.084976 28 C 10.077661 10.985426 10.729334 9.507225 8.451376 29 C 10.826231 11.833646 11.705062 10.538874 9.401748 30 C 10.295032 11.402326 11.435772 10.363504 9.137752 31 C 8.936939 10.068061 10.160370 9.137836 7.880402 32 H 7.866705 8.298192 8.033269 7.295648 6.810080 33 H 9.035075 9.989334 10.047239 9.157464 8.112846 34 H 5.114263 5.997737 5.838539 4.730282 3.554189 35 H 6.792629 8.061671 8.388938 7.537092 6.164098 36 H 2.942400 4.260640 5.270330 5.276465 4.277077 37 H 1.084686 2.134243 3.386449 3.871061 3.400015 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084022 2.148197 40 H 3.393441 3.871320 3.392270 2.143892 1.083593 41 H 8.259333 9.051473 8.684903 7.429773 6.452066 42 H 11.904655 12.901156 12.745083 11.559533 10.443950 43 H 11.017378 12.176825 12.294175 11.268725 10.010363 44 H 7.000551 8.154984 8.480602 7.728974 6.503504 45 H 5.335880 6.428310 6.731719 6.032346 4.856129 46 H 6.466294 7.451878 7.321307 6.158917 4.928213 47 H 6.815231 7.969922 8.110008 7.133824 5.818969 48 H 7.846040 8.947717 8.940564 7.825798 6.543747 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593574 5.534368 6.330487 7.105609 7.152847 33 H 3.019766 3.469946 3.845109 3.858289 3.447551 34 H 3.197828 3.606706 4.991613 5.875740 5.636250 35 H 2.754174 4.036324 4.995204 5.050248 4.094278 36 H 7.295963 8.321790 9.609461 10.027787 9.200200 37 H 8.305057 9.126350 10.494363 11.127873 10.472505 38 H 10.023831 10.615969 12.000497 12.818264 12.341276 39 H 8.158871 8.213255 9.504325 10.629276 10.594893 40 H 5.918622 6.168138 7.513268 8.512994 8.339965 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163147 43 H 3.409241 3.869080 3.379066 2.163223 1.083493 44 H 2.740178 3.975953 4.909017 4.966063 4.040688 45 H 3.460739 4.470273 5.690242 6.117323 5.424881 46 H 3.333231 3.681723 4.778990 5.486101 5.257845 47 H 4.013779 4.746864 5.674734 6.000402 5.437294 48 H 2.671091 3.207121 3.963401 4.282232 3.889838 31 32 33 34 35 31 C 0.000000 32 H 6.445916 0.000000 33 H 2.996467 4.159736 0.000000 34 H 4.437079 4.940155 4.869719 0.000000 35 H 2.818406 7.125878 4.747574 3.513632 0.000000 36 H 7.836477 8.765729 8.550597 5.269028 5.208827 37 H 9.093217 8.317898 9.210026 5.642262 6.802838 38 H 10.992908 9.038535 10.823472 7.017093 8.929198 39 H 9.444490 7.353342 9.433169 5.014711 8.076482 40 H 7.139857 6.469354 7.535063 2.781775 5.624276 41 H 3.366509 5.177416 4.032929 3.162789 4.519465 42 H 3.386876 7.870644 4.620432 6.928489 6.058367 43 H 2.134826 7.948873 3.989381 6.558165 4.566263 44 H 2.807682 5.157416 2.724680 3.622857 2.577267 45 H 4.108361 4.585922 3.808683 2.526592 3.065620 46 H 4.264107 7.361925 6.146340 2.675809 3.060784 47 H 4.441084 8.569710 6.762593 3.924966 2.517526 48 H 3.087284 7.838012 5.632236 3.766517 2.474369 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286953 4.955021 4.298850 0.000000 40 H 4.741850 4.295192 4.955270 2.475048 0.000000 41 H 8.230038 8.803055 10.088276 7.376137 5.490791 42 H 11.091915 12.211025 13.890084 11.609692 9.535670 43 H 9.704463 11.110596 13.083678 11.552955 9.254548 44 H 5.990842 6.998192 8.950577 8.256216 6.085196 45 H 4.823604 5.433634 7.239498 6.611057 4.565649 46 H 5.825029 6.905016 8.480391 6.379132 4.037494 47 H 5.396787 7.009165 8.906358 7.543254 5.144437 48 H 6.716272 8.127397 9.939371 8.087528 5.699646 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457457 5.962410 4.521248 0.000000 45 H 4.539026 7.172125 6.078904 1.773605 0.000000 46 H 3.520167 6.447697 6.092968 4.761679 4.400294 47 H 4.914619 6.921843 6.018971 4.921163 4.846924 48 H 3.562717 5.185079 4.589858 4.430093 4.751005 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329311 0.0729430 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991184925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566685157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000096 0.000015 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2960 2784. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000125 0.000000255 -0.000000113 2 9 0.000000122 0.000000912 0.000000599 3 9 -0.000000193 0.000000859 0.000000149 4 8 0.000000551 0.000000285 -0.000000233 5 7 0.000000754 0.000000847 -0.000000082 6 7 0.000000399 -0.000000856 0.000000898 7 7 0.000000025 -0.000000122 0.000000472 8 7 -0.000000044 0.000000209 -0.000000316 9 7 0.000000040 -0.000002136 -0.000001196 10 6 0.000000235 -0.000000326 0.000000538 11 6 0.000000664 0.000000344 0.000000491 12 6 -0.000000253 0.000000197 0.000000550 13 6 -0.000000331 0.000000498 0.000000098 14 6 -0.000000450 0.000000551 0.000000324 15 6 -0.000000676 0.000000547 -0.000000273 16 6 -0.000000465 -0.000000092 0.000000298 17 6 -0.000000202 -0.000000156 -0.000000031 18 6 -0.000000130 -0.000000462 -0.000000444 19 6 -0.000000775 -0.000000807 -0.000000992 20 6 0.000000019 -0.000000604 -0.000000746 21 6 -0.000000224 -0.000000889 0.000000225 22 6 0.000000321 -0.000001359 -0.000000264 23 6 -0.000000069 -0.000001578 -0.000000795 24 6 -0.000000244 -0.000001151 -0.000000686 25 6 0.000000230 -0.000000796 -0.000000955 26 6 0.000000665 0.000000549 0.000000572 27 6 -0.000000196 0.000000700 0.000000132 28 6 -0.000000372 0.000000981 0.000000133 29 6 0.000000106 0.000001071 0.000000462 30 6 0.000000133 0.000001126 0.000000378 31 6 -0.000000198 0.000000887 0.000000421 32 1 0.000000607 -0.000000691 0.000000484 33 1 0.000000651 0.000000319 0.000001055 34 1 -0.000000230 -0.000000077 -0.000000262 35 1 0.000000174 0.000000420 0.000000304 36 1 0.000000036 -0.000000426 -0.000000099 37 1 0.000000029 -0.000000916 -0.000000320 38 1 -0.000000074 -0.000001464 -0.000000709 39 1 -0.000000317 -0.000001035 -0.000001050 40 1 -0.000000308 -0.000000558 -0.000000523 41 1 -0.000000063 0.000000358 0.000000081 42 1 -0.000000088 0.000001328 0.000000670 43 1 0.000000112 0.000001335 0.000000740 44 1 0.000000497 0.000000333 0.000000837 45 1 0.000000226 -0.000000369 0.000000198 46 1 -0.000000287 0.000000352 -0.000000477 47 1 -0.000000160 0.000000842 -0.000000394 48 1 -0.000000371 0.000000767 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002136 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000772 RMS 0.000000165 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 DE= -1.28D-09 DEPred=-1.38D-09 R= 9.26D-01 Trust test= 9.26D-01 RLast= 4.56D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00132 0.00255 0.00408 0.00485 0.00577 Eigenvalues --- 0.00801 0.00940 0.01078 0.01297 0.01495 Eigenvalues --- 0.01635 0.01793 0.01878 0.01912 0.02078 Eigenvalues --- 0.02101 0.02129 0.02158 0.02169 0.02176 Eigenvalues --- 0.02198 0.02227 0.02237 0.02248 0.02272 Eigenvalues --- 0.02321 0.02389 0.02458 0.02603 0.02658 Eigenvalues --- 0.02758 0.03142 0.03383 0.04393 0.04781 Eigenvalues --- 0.05063 0.05188 0.05317 0.05452 0.05539 Eigenvalues --- 0.05660 0.06126 0.06170 0.06891 0.07535 Eigenvalues --- 0.07741 0.08213 0.08618 0.09136 0.12011 Eigenvalues --- 0.13160 0.13504 0.13721 0.14396 0.14989 Eigenvalues --- 0.15186 0.15586 0.15712 0.15837 0.15910 Eigenvalues --- 0.15986 0.16016 0.16057 0.16418 0.16964 Eigenvalues --- 0.17142 0.17921 0.19458 0.19656 0.20556 Eigenvalues --- 0.21232 0.21982 0.22170 0.22269 0.22897 Eigenvalues --- 0.23136 0.23640 0.24306 0.24353 0.24873 Eigenvalues --- 0.25017 0.25051 0.26345 0.27717 0.28072 Eigenvalues --- 0.28645 0.28934 0.30203 0.30610 0.31661 Eigenvalues --- 0.32036 0.32796 0.33324 0.34178 0.34544 Eigenvalues --- 0.34635 0.34859 0.34901 0.35357 0.35491 Eigenvalues --- 0.35522 0.35541 0.35576 0.35671 0.35732 Eigenvalues --- 0.36002 0.36088 0.36731 0.36976 0.38300 Eigenvalues --- 0.38713 0.38968 0.40362 0.41764 0.42876 Eigenvalues --- 0.43162 0.43462 0.44650 0.45523 0.45898 Eigenvalues --- 0.46437 0.46916 0.47323 0.47732 0.48239 Eigenvalues --- 0.49335 0.49474 0.50693 0.50962 0.51761 Eigenvalues --- 0.52759 0.53336 0.54044 0.55824 0.60229 Eigenvalues --- 0.63220 0.67313 1.27384 En-DIIS/RFO-DIIS IScMMF= 0 using points: 109 108 107 106 105 RFO step: Lambda=-1.47713201D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.57284 0.03024 0.03173 0.37056 -0.00537 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 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0.00000 0.00001 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.631483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988490 7.925207 6.666770 2 9 0 -2.032100 10.800147 2.837359 3 9 0 2.387646 9.510126 -0.021457 4 8 0 1.075920 8.398713 4.442617 5 7 0 1.120313 11.153840 5.092947 6 7 0 2.125763 10.890978 5.957525 7 7 0 2.739720 12.499712 4.489647 8 7 0 -0.505154 7.357803 6.483474 9 7 0 3.779299 4.284723 11.994615 10 6 0 3.068346 11.722594 5.555574 11 6 0 1.508202 12.107780 4.225942 12 6 0 -0.107269 10.392695 5.135203 13 6 0 -0.066057 9.168030 4.179966 14 6 0 -1.360490 8.308933 4.362935 15 6 0 -1.357656 7.090939 3.428111 16 6 0 -1.491106 7.853095 5.792530 17 6 0 -2.205349 7.240749 8.035394 18 6 0 -0.886379 7.012527 7.763416 19 6 0 2.993001 4.749964 11.280889 20 6 0 0.113076 6.438020 8.683204 21 6 0 -0.104023 6.415760 10.065691 22 6 0 0.834633 5.860856 10.920553 23 6 0 2.016604 5.324433 10.398231 24 6 0 2.249138 5.351193 9.019379 25 6 0 1.301614 5.904904 8.172553 26 6 0 0.048615 9.657476 2.738917 27 6 0 1.174556 9.344559 1.979867 28 6 0 1.292231 9.826357 0.686056 29 6 0 0.322375 10.622749 0.099405 30 6 0 -0.806477 10.941914 0.845687 31 6 0 -0.921987 10.458219 2.137347 32 1 0 4.026149 11.775254 6.052875 33 1 0 0.868658 12.478505 3.437710 34 1 0 0.945605 7.984837 5.312586 35 1 0 -2.220454 8.939501 4.125041 36 1 0 -2.753197 7.027976 8.941071 37 1 0 -1.004610 6.851805 10.484440 38 1 0 0.662292 5.848842 11.990679 39 1 0 3.167245 4.937570 8.618009 40 1 0 1.476119 5.923209 7.103260 41 1 0 1.956085 8.733267 2.410525 42 1 0 0.450905 10.982959 -0.914003 43 1 0 -1.596992 11.561082 0.438658 44 1 0 -0.943563 11.046112 4.882716 45 1 0 -0.223671 10.055681 6.165869 46 1 0 -0.469816 6.482167 3.610094 47 1 0 -2.246557 6.478252 3.596327 48 1 0 -1.352077 7.410996 2.383754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883067 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657305 4.243056 4.783704 0.000000 5 N 5.457403 3.892362 5.519517 2.831188 0.000000 6 N 5.954360 5.199183 6.141951 3.099758 1.351858 7 N 7.647113 5.328118 5.423251 4.425905 2.190393 8 N 2.553919 5.241702 7.437400 2.783592 4.357248 9 N 9.351043 12.652210 13.176779 9.014757 10.093958 10 C 7.234650 5.852705 6.038348 4.031950 2.081427 11 C 6.608464 4.021418 5.055851 3.740453 1.346164 12 C 4.090921 3.025075 5.796091 2.419830 1.445021 13 C 4.033537 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997430 5.891883 2.439365 3.844580 15 C 3.720824 3.816030 5.637311 2.943092 5.041744 16 C 1.735412 4.208423 7.182821 2.951201 4.266597 17 C 1.718989 6.302292 9.547697 5.001565 5.918640 18 C 2.540568 6.318606 8.806901 4.098761 5.320592 19 C 8.194541 11.539045 12.278788 7.984394 9.099847 20 C 3.987160 7.602883 9.506978 4.770112 6.011941 21 C 4.706510 8.671165 10.841313 6.078103 6.976861 22 C 6.080500 9.897109 11.638583 6.961508 7.877708 23 C 6.763046 10.175570 11.235106 6.767971 7.932929 24 C 6.292302 9.286413 9.952519 5.622328 7.096607 25 C 4.975338 7.971282 9.017698 4.492487 6.088363 26 C 5.258592 2.375871 3.621111 2.354237 2.988160 27 C 6.427485 3.624455 2.346125 2.639979 3.601071 28 C 7.596570 4.077689 1.341832 4.024513 4.605698 29 C 7.833827 3.615442 2.349017 4.937373 5.084705 30 C 6.909900 2.342864 3.606158 4.790532 4.668689 31 C 5.585897 1.356201 4.063618 3.680688 3.659297 32 H 8.025265 6.927680 6.686779 4.764222 3.122739 33 H 6.785053 3.404660 4.804627 4.206839 2.134919 34 H 4.161066 4.787426 5.732191 0.972174 3.181407 35 H 2.842369 2.270595 6.225243 3.355501 4.123211 36 H 2.456182 7.211418 10.626206 6.064417 6.843603 37 H 4.434250 8.667351 11.355525 6.574584 7.217409 38 H 6.781114 10.749810 12.675696 7.977855 8.713868 39 H 7.115222 9.737500 9.805938 5.812663 7.433573 40 H 4.912356 7.368177 8.028602 3.656132 5.614932 41 H 6.573994 4.512184 2.589265 2.239646 3.708515 42 H 8.868337 4.502383 2.591687 5.980163 6.046550 43 H 7.344742 2.553842 4.505050 5.759924 5.404813 44 H 4.135774 2.329999 6.124306 3.358678 2.077351 45 H 3.526195 3.860520 6.737923 2.721043 2.040442 46 H 4.215370 4.656479 5.524653 2.599143 5.152853 47 H 3.474444 4.393267 6.614867 3.929788 5.952883 48 H 4.613728 3.486335 4.917003 3.333117 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436403 6.398733 0.000000 9 N 9.100727 11.175478 7.627125 0.000000 10 C 1.319702 1.359451 5.716844 9.863499 0.000000 11 C 2.204624 1.319010 5.631371 11.256570 2.085747 12 C 2.431240 3.600223 3.344655 9.973177 3.468411 13 C 3.306409 4.366737 2.962411 9.985098 4.271133 14 C 4.622080 5.864333 2.476475 10.042620 5.717522 15 C 5.742163 6.868055 3.183271 10.375362 6.750395 16 C 4.726277 6.417822 1.301852 8.886861 5.984795 17 C 6.033261 8.042557 2.304956 7.760769 7.351755 18 C 5.232268 7.346793 1.379421 6.863855 6.534459 19 C 8.173271 10.307459 6.484837 1.159361 9.022332 20 C 5.595451 7.824914 2.463133 5.389185 6.814867 21 C 6.471209 8.728895 3.725672 4.831382 7.652945 22 C 7.183369 9.437177 4.870683 3.508398 8.254238 23 C 7.121672 9.323030 5.081258 2.595483 8.092834 24 C 6.330828 8.477055 4.247755 3.511521 7.298205 25 C 5.517834 7.689176 2.868503 4.834467 6.619322 26 C 4.024364 4.287821 4.429093 11.333685 4.617039 27 C 4.372410 4.324781 5.201067 11.518758 4.693311 28 C 5.442112 4.869226 6.552435 12.836616 5.519285 29 C 6.135285 5.351707 7.218103 13.914629 6.206431 30 C 5.893345 5.317960 6.687398 13.771206 6.148720 31 C 4.906100 4.807194 5.354918 12.545113 5.404228 32 H 2.098214 2.150214 6.342870 9.564166 1.080494 33 H 3.232649 2.146600 6.114379 12.199611 3.145692 34 H 3.202245 4.927492 1.966939 8.146789 4.305334 35 H 5.104494 6.116483 3.317564 10.935913 6.145197 36 H 6.901347 8.940202 3.346979 7.715120 8.209227 37 H 6.826939 9.047452 4.063646 5.635275 8.037865 38 H 7.997739 10.237932 5.828310 3.487437 9.038840 39 H 6.603479 8.626247 4.888792 3.493177 7.444786 40 H 5.139404 7.188745 2.523417 5.649303 6.209943 41 H 4.155204 4.372979 4.953636 10.722333 4.479345 42 H 7.073296 6.061242 8.293279 14.919014 7.018083 43 H 6.690728 6.008212 7.443082 14.676172 6.926348 44 H 3.255770 3.979199 4.044534 10.890404 4.123807 45 H 2.502192 4.191024 2.731054 9.126994 3.740111 46 H 5.628950 6.876451 3.004047 9.653182 6.615554 47 H 6.645644 7.868860 3.484496 10.566634 7.719454 48 H 6.080911 6.860949 4.186623 11.334604 6.941935 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335046 1.553699 0.000000 14 C 4.762289 2.551279 1.564315 0.000000 15 C 5.832527 3.921636 2.558872 1.535387 0.000000 16 C 5.436211 2.965916 2.521941 1.506184 2.487804 17 C 7.210435 4.769467 4.811996 3.916855 4.687012 18 C 6.649011 4.352018 4.261484 3.669976 4.361551 19 C 10.301183 8.900649 8.905069 8.915000 9.277635 20 C 7.345729 5.317548 5.269175 4.933197 5.495941 21 C 8.312703 6.334488 6.497553 6.138748 6.788588 22 C 9.181262 7.409118 7.562021 7.335802 7.902906 23 C 9.185283 7.609047 7.601154 7.532383 7.942843 24 C 8.317301 6.786473 6.583942 6.592428 6.877351 25 C 7.354868 5.599170 5.334722 5.232526 5.566698 26 C 3.216462 2.511381 1.526214 2.538027 3.006609 27 C 3.576529 3.563398 2.531939 3.630150 3.686233 28 C 4.216910 4.698324 3.806014 4.781103 4.692897 29 C 4.543105 5.059326 4.349490 5.134537 5.135803 30 C 4.259473 4.380694 3.848675 4.428381 4.669339 31 C 3.604040 3.107281 2.563102 3.124893 3.632417 32 H 3.128628 4.454069 5.201111 6.624738 7.603786 33 H 1.080631 2.860860 3.519074 4.817725 5.829446 34 H 4.300694 2.633968 1.925158 2.514945 3.107300 35 H 4.893981 2.756402 2.167181 1.092589 2.155763 36 H 8.136116 5.727732 5.871004 4.953768 5.687199 37 H 8.550338 6.477457 6.781753 6.302593 7.069201 38 H 10.009046 8.260531 8.517907 8.265964 8.884850 39 H 8.570565 7.253328 6.931613 7.069096 7.214345 40 H 6.821210 5.133875 4.631719 4.609491 4.785456 41 H 3.857937 3.799342 2.721947 3.871903 3.835832 42 H 5.366762 6.103512 5.432286 6.186893 6.105135 43 H 4.927944 5.063787 4.697642 5.102192 5.382963 44 H 2.751298 1.090913 2.188850 2.817117 4.234471 45 H 3.312674 1.090596 2.180958 2.755731 4.191770 46 H 5.994943 4.213031 2.775182 2.167289 1.091779 47 H 6.796044 4.718851 3.511427 2.173522 1.092624 48 H 5.799537 4.243883 2.822657 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036163 2.503733 3.720637 1.399606 22 C 5.972830 4.412453 3.775678 2.454073 2.420639 23 C 6.317487 5.203860 4.268398 1.436124 2.793709 24 C 5.537282 4.937723 3.764165 2.455451 2.420117 25 C 4.154424 3.755274 2.486269 3.722423 1.399143 26 C 3.866663 6.242883 5.754613 10.281944 6.760444 27 C 4.885347 7.247011 6.567745 10.532144 7.383050 28 C 6.141401 8.539976 7.921680 11.870673 8.765022 29 C 6.585694 8.989284 8.557562 12.909200 9.551826 30 C 5.872034 8.206543 7.956221 12.714941 9.086106 31 C 4.524481 6.840035 6.597478 11.468028 7.751232 32 H 6.774305 7.957618 7.052833 8.817836 7.121576 33 H 5.701586 7.617237 7.188102 11.214216 8.035769 34 H 2.487019 4.230350 3.210626 7.090619 3.800896 35 H 2.119611 4.263431 4.327906 9.794821 5.699090 36 H 3.490990 1.079658 2.207288 6.609303 2.937698 37 H 4.822165 2.755155 2.728328 4.586171 2.159835 38 H 6.860845 5.079867 4.649978 2.672740 3.404138 39 H 6.179308 5.874423 4.633319 2.675162 3.403462 40 H 3.774506 4.019700 2.683993 4.596741 2.149219 41 H 4.908746 7.154320 6.300317 9.778817 6.929022 42 H 7.651473 10.057411 9.635885 13.929389 10.624358 43 H 6.513396 8.760466 8.651382 13.601961 9.856097 44 H 3.364955 5.100222 4.956966 9.801767 6.065864 45 H 2.568494 3.917399 3.500305 8.041210 4.420164 46 H 2.772274 4.813606 4.207718 8.592598 5.106678 47 H 2.698927 4.504266 4.415900 9.460046 5.607657 48 H 3.440136 5.718224 5.414464 10.252796 6.540369 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408693 1.386187 0.000000 26 C 8.013341 9.053802 9.017391 7.926574 6.721324 27 C 8.694433 9.601437 9.366927 8.164338 7.084964 28 C 10.077661 10.985423 10.729324 9.507210 8.451361 29 C 10.826238 11.833650 11.705058 10.538864 9.401738 30 C 10.295047 11.402339 11.435777 10.363503 9.137750 31 C 8.936955 10.068077 10.160378 9.137839 7.880405 32 H 7.866714 8.298203 8.033274 7.295648 6.810076 33 H 9.035105 9.989364 10.047258 9.157474 8.112855 34 H 5.114267 5.997741 5.838542 4.730284 3.554190 35 H 6.792634 8.061675 8.388940 7.537092 6.164097 36 H 2.942397 4.260639 5.270330 5.276466 4.277079 37 H 1.084686 2.134243 3.386448 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871320 3.392270 2.143892 1.083593 41 H 8.259325 9.051463 8.684887 7.429755 6.452048 42 H 11.904660 12.901159 12.745077 11.559520 10.443938 43 H 11.017398 12.176843 12.294184 11.268727 10.010364 44 H 7.000587 8.155019 8.480631 7.728999 6.503527 45 H 5.335912 6.428343 6.731749 6.032373 4.856153 46 H 6.466293 7.451874 7.321301 6.158910 4.928207 47 H 6.815206 7.969894 8.109979 7.133796 5.818943 48 H 7.846036 8.947714 8.940560 7.825794 6.543743 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593575 5.534370 6.330502 7.105632 7.152869 33 H 3.019766 3.469942 3.845114 3.858307 3.447575 34 H 3.197825 3.606699 4.991606 5.875734 5.636248 35 H 2.754179 4.036327 4.995206 5.050252 4.094283 36 H 7.295968 8.321788 9.609459 10.027792 9.200211 37 H 8.305070 9.126354 10.494368 11.127886 10.472526 38 H 10.023841 10.615969 12.000498 12.818273 12.341293 39 H 8.158866 8.213238 9.504304 10.629259 10.594886 40 H 5.918615 6.168122 7.513247 8.512977 8.339956 41 H 2.144865 1.081634 2.146938 3.403002 3.867633 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975958 4.909025 4.966075 4.040700 45 H 3.460738 4.470273 5.690245 6.117329 5.424888 46 H 3.333212 3.681696 4.778955 5.486066 5.257816 47 H 4.013780 4.746859 5.674725 6.000394 5.437290 48 H 2.671095 3.207127 3.963397 4.282219 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445928 0.000000 33 H 2.996483 4.159735 0.000000 34 H 4.437078 4.940146 4.869716 0.000000 35 H 2.818411 7.125875 4.747588 3.513628 0.000000 36 H 7.836489 8.765721 8.550620 5.269025 5.208829 37 H 9.093239 8.317911 9.210064 5.642266 6.802845 38 H 10.992927 9.038551 10.823507 7.017098 8.929203 39 H 9.444488 7.353337 9.433171 5.014712 8.076480 40 H 7.139854 6.469343 7.535063 2.781774 5.624274 41 H 3.366509 5.177409 4.032917 3.162780 4.519467 42 H 3.386875 7.870673 4.620453 6.928483 6.058369 43 H 2.134826 7.948900 3.989412 6.558163 4.566268 44 H 2.807692 5.157417 2.724690 3.622865 2.577272 45 H 4.108365 4.585920 3.808688 2.526597 3.065613 46 H 4.264086 7.361905 6.146324 2.675801 3.060784 47 H 4.441085 8.569697 6.762600 3.924952 2.517532 48 H 3.087273 7.838017 5.632241 3.766523 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728216 2.460336 0.000000 39 H 6.286956 4.955022 4.298850 0.000000 40 H 4.741854 4.295193 4.955271 2.475047 0.000000 41 H 8.230030 8.803051 10.088268 7.376116 5.490770 42 H 11.091918 12.211038 13.890092 11.609672 9.535651 43 H 9.704478 11.110622 13.083701 11.552950 9.254541 44 H 5.990863 6.998231 8.950616 8.256237 6.085212 45 H 4.823615 5.433668 7.239533 6.611080 4.565667 46 H 5.825037 6.905017 8.480387 6.379123 4.037487 47 H 5.396775 7.009142 8.906330 7.543226 5.144412 48 H 6.716268 8.127394 9.939367 8.087524 5.699644 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457459 5.962422 4.521262 0.000000 45 H 4.539022 7.172132 6.078913 1.773606 0.000000 46 H 3.520143 6.447659 6.092939 4.761680 4.400293 47 H 4.914613 6.921832 6.018967 4.921172 4.846918 48 H 3.562731 5.185062 4.589836 4.430097 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729430 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982249086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5557749577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000022 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3251 490. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000059 0.000000147 0.000000129 2 9 0.000000273 0.000000790 0.000000579 3 9 -0.000000013 0.000000911 0.000000015 4 8 0.000000067 0.000000289 -0.000000093 5 7 -0.000000162 -0.000000059 0.000000215 6 7 0.000000301 -0.000000312 -0.000000136 7 7 0.000000606 -0.000000073 0.000000763 8 7 0.000000661 -0.000000250 -0.000000017 9 7 0.000000188 -0.000001948 -0.000000627 10 6 0.000001023 -0.000000255 0.000000955 11 6 -0.000000170 -0.000000159 0.000000625 12 6 0.000000386 0.000000384 0.000000335 13 6 0.000000117 0.000000344 0.000000302 14 6 -0.000000274 0.000000529 -0.000000114 15 6 -0.000000456 0.000000404 -0.000000422 16 6 -0.000001097 0.000000525 -0.000000379 17 6 0.000000370 -0.000000277 -0.000000516 18 6 -0.000000474 -0.000000462 0.000000454 19 6 -0.000000737 -0.000001503 -0.000001930 20 6 -0.000000355 -0.000000561 -0.000000444 21 6 -0.000000198 -0.000000786 -0.000000544 22 6 0.000000033 -0.000001163 -0.000000472 23 6 0.000000138 -0.000001361 -0.000000383 24 6 0.000000022 -0.000001116 -0.000000662 25 6 -0.000000133 -0.000000764 -0.000000600 26 6 -0.000000042 0.000000557 0.000000039 27 6 -0.000000199 0.000000631 0.000000139 28 6 -0.000000075 0.000000844 0.000000304 29 6 -0.000000276 0.000001201 0.000000472 30 6 -0.000000014 0.000001155 0.000000518 31 6 -0.000000001 0.000001009 0.000000621 32 1 0.000000563 -0.000000625 0.000000564 33 1 0.000000482 0.000000337 0.000001092 34 1 -0.000000124 -0.000000098 0.000000072 35 1 0.000000097 0.000000567 0.000000389 36 1 0.000000106 -0.000000274 -0.000000293 37 1 0.000000142 -0.000000923 -0.000000381 38 1 0.000000025 -0.000001386 -0.000000665 39 1 -0.000000395 -0.000001040 -0.000000918 40 1 -0.000000291 -0.000000541 -0.000000658 41 1 -0.000000089 0.000000337 -0.000000051 42 1 0.000000013 0.000001426 0.000000499 43 1 0.000000192 0.000001380 0.000000800 44 1 0.000000568 0.000000090 0.000000742 45 1 0.000000175 -0.000000041 0.000000425 46 1 -0.000000353 0.000000370 -0.000000397 47 1 -0.000000361 0.000000804 -0.000000329 48 1 -0.000000315 0.000000946 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 RMS 0.000000608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000774 RMS 0.000000162 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 DE= 9.09D-13 DEPred=-2.63D-11 R=-3.46D-02 Trust test=-3.46D-02 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00177 0.00216 0.00359 0.00375 0.00606 Eigenvalues --- 0.00652 0.00967 0.01075 0.01301 0.01472 Eigenvalues --- 0.01645 0.01842 0.01921 0.01980 0.02048 Eigenvalues --- 0.02086 0.02125 0.02160 0.02173 0.02181 Eigenvalues --- 0.02206 0.02217 0.02236 0.02262 0.02291 Eigenvalues --- 0.02323 0.02388 0.02451 0.02500 0.02678 Eigenvalues --- 0.02728 0.03087 0.04115 0.04339 0.04763 Eigenvalues --- 0.04839 0.04962 0.05147 0.05536 0.05618 Eigenvalues --- 0.05812 0.06061 0.06245 0.06601 0.07618 Eigenvalues --- 0.07736 0.08134 0.09106 0.09205 0.12106 Eigenvalues --- 0.12832 0.13128 0.14120 0.14325 0.14654 Eigenvalues --- 0.15295 0.15638 0.15698 0.15810 0.15855 Eigenvalues --- 0.15987 0.15993 0.16047 0.16327 0.16807 Eigenvalues --- 0.17712 0.18283 0.19056 0.19729 0.20445 Eigenvalues --- 0.21171 0.21911 0.22035 0.22607 0.22879 Eigenvalues --- 0.23197 0.23609 0.24300 0.24327 0.24868 Eigenvalues --- 0.25017 0.25408 0.26587 0.27359 0.28122 Eigenvalues --- 0.28411 0.29209 0.29756 0.31017 0.31626 Eigenvalues --- 0.31830 0.32822 0.33070 0.34375 0.34504 Eigenvalues --- 0.34584 0.34864 0.35054 0.35218 0.35286 Eigenvalues --- 0.35470 0.35518 0.35560 0.35605 0.35743 Eigenvalues --- 0.35921 0.36181 0.36663 0.36877 0.37993 Eigenvalues --- 0.38449 0.39090 0.41071 0.42020 0.42902 Eigenvalues --- 0.43062 0.43883 0.44773 0.45418 0.45680 Eigenvalues --- 0.46408 0.46972 0.47376 0.47942 0.48180 Eigenvalues --- 0.48383 0.49597 0.50197 0.51152 0.51778 Eigenvalues --- 0.52005 0.53123 0.53762 0.55883 0.59964 Eigenvalues --- 0.63488 0.68735 1.27947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 110 109 108 107 106 RFO step: Lambda=-1.54818851D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35404 0.49749 0.02953 0.03627 0.08266 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.984439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925173 6.666755 2 9 0 -2.032099 10.800146 2.837372 3 9 0 2.387650 9.510152 -0.021454 4 8 0 1.075915 8.398692 4.442609 5 7 0 1.120323 11.153820 5.092947 6 7 0 2.125784 10.890944 5.957508 7 7 0 2.739722 12.499701 4.489648 8 7 0 -0.505157 7.357800 6.483471 9 7 0 3.779309 4.284770 11.994628 10 6 0 3.068363 11.722566 5.555558 11 6 0 1.508201 12.107774 4.225953 12 6 0 -0.107260 10.392677 5.135209 13 6 0 -0.066057 9.168018 4.179964 14 6 0 -1.360494 8.308926 4.362930 15 6 0 -1.357669 7.090938 3.428098 16 6 0 -1.491112 7.853081 5.792523 17 6 0 -2.205360 7.240722 8.035381 18 6 0 -0.886386 7.012516 7.763411 19 6 0 2.993008 4.750000 11.280899 20 6 0 0.113072 6.438021 8.683203 21 6 0 -0.104024 6.415776 10.065690 22 6 0 0.834636 5.860885 10.920557 23 6 0 2.016607 5.324458 10.398238 24 6 0 2.249138 5.351203 9.019384 25 6 0 1.301611 5.904903 8.172554 26 6 0 0.048615 9.657474 2.738919 27 6 0 1.174556 9.344564 1.979867 28 6 0 1.292233 9.826375 0.686061 29 6 0 0.322377 10.622773 0.099417 30 6 0 -0.806475 10.941931 0.845701 31 6 0 -0.921987 10.458223 2.137357 32 1 0 4.026172 11.775217 6.052847 33 1 0 0.868646 12.478512 3.437736 34 1 0 0.945602 7.984819 5.312580 35 1 0 -2.220456 8.939500 4.125040 36 1 0 -2.753209 7.027940 8.941056 37 1 0 -1.004611 6.851825 10.484435 38 1 0 0.662298 5.848883 11.990683 39 1 0 3.167245 4.937577 8.618017 40 1 0 1.476112 5.923195 7.103261 41 1 0 1.956085 8.733267 2.410519 42 1 0 0.450908 10.982993 -0.913988 43 1 0 -1.596989 11.561104 0.438678 44 1 0 -0.943554 11.046097 4.882732 45 1 0 -0.223655 10.055659 6.165874 46 1 0 -0.469834 6.482157 3.610079 47 1 0 -2.246576 6.478259 3.596307 48 1 0 -1.352085 7.411003 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883067 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657309 4.243055 4.783706 0.000000 5 N 5.457423 3.892360 5.519498 2.831191 0.000000 6 N 5.954388 5.199181 6.141917 3.099752 1.351858 7 N 7.647133 5.328112 5.423228 4.425917 2.190393 8 N 2.553919 5.241692 7.437406 2.783589 4.357237 9 N 9.351044 12.652190 13.176782 9.014749 10.093922 10 C 7.234677 5.852701 6.038312 4.031952 2.081427 11 C 6.608479 4.021414 5.055841 3.740467 1.346163 12 C 4.090936 3.025077 5.796085 2.419830 1.445021 13 C 4.033543 2.886471 4.877463 1.401765 2.486855 14 C 2.846977 2.997425 5.891889 2.439365 3.844581 15 C 3.720814 3.816024 5.637324 2.943091 5.041744 16 C 1.735412 4.208417 7.182827 2.951201 4.266600 17 C 1.718988 6.302287 9.547704 5.001567 5.918650 18 C 2.540568 6.318596 8.806907 4.098761 5.320588 19 C 8.194541 11.539026 12.278791 7.984386 9.099814 20 C 3.987159 7.602870 9.506984 4.770109 6.011926 21 C 4.706511 8.671145 10.841314 6.078097 6.976838 22 C 6.080501 9.897088 11.638583 6.961501 7.877679 23 C 6.763046 10.175552 11.235110 6.767964 7.932900 24 C 6.292301 9.286401 9.952528 5.622323 7.096584 25 C 4.975337 7.971273 9.017709 4.492485 6.088348 26 C 5.258596 2.375871 3.621111 2.354238 2.988153 27 C 6.427490 3.624454 2.346125 2.639981 3.601058 28 C 7.596575 4.077689 1.341832 4.024515 4.605682 29 C 7.833830 3.615441 2.349018 4.937375 5.084690 30 C 6.909901 2.342864 3.606159 4.790533 4.668678 31 C 5.585899 1.356201 4.063618 3.680688 3.659290 32 H 8.025295 6.927676 6.686734 4.764221 3.122739 33 H 6.785060 3.404654 4.804636 4.206858 2.134918 34 H 4.161071 4.787423 5.732195 0.972174 3.181405 35 H 2.842369 2.270588 6.225247 3.355501 4.123211 36 H 2.456183 7.211414 10.626212 6.064419 6.843616 37 H 4.434251 8.667326 11.355521 6.574577 7.217385 38 H 6.781115 10.749785 12.675692 7.977847 8.713834 39 H 7.115220 9.737492 9.805951 5.812660 7.433551 40 H 4.912354 7.368174 8.028619 3.656133 5.614925 41 H 6.574001 4.512183 2.589264 2.239649 3.708503 42 H 8.868340 4.502383 2.591688 5.980165 6.046533 43 H 7.344743 2.553842 4.505050 5.759925 5.404803 44 H 4.135785 2.330004 6.124303 3.358678 2.077350 45 H 3.526220 3.860525 6.737917 2.721042 2.040443 46 H 4.215358 4.656477 5.524672 2.599145 5.152858 47 H 3.474430 4.393255 6.614879 3.929789 5.952883 48 H 4.613720 3.486328 4.917013 3.333113 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436395 6.398729 0.000000 9 N 9.100687 11.175445 7.627124 0.000000 10 C 1.319702 1.359452 5.716840 9.863461 0.000000 11 C 2.204624 1.319010 5.631363 11.256538 2.085747 12 C 2.431240 3.600223 3.344640 9.973143 3.468411 13 C 3.306403 4.366740 2.962405 9.985085 4.271131 14 C 4.622081 5.864336 2.476476 10.042620 5.717524 15 C 5.742160 6.868058 3.183283 10.375382 6.750394 16 C 4.726284 6.417828 1.301852 8.886861 5.984804 17 C 6.033281 8.042570 2.304956 7.760770 7.351775 18 C 5.232271 7.346794 1.379421 6.863855 6.534464 19 C 8.173235 10.307430 6.484836 1.159361 9.022299 20 C 5.595440 7.824907 2.463133 5.389185 6.814860 21 C 6.471193 8.728877 3.725669 4.831383 7.652931 22 C 7.183343 9.437152 4.870681 3.508399 8.254214 23 C 7.121641 9.323006 5.081257 2.595483 8.092807 24 C 6.330801 8.477040 4.247756 3.511521 7.298184 25 C 5.517817 7.689170 2.868505 4.834467 6.619311 26 C 4.024350 4.287816 4.429090 11.333675 4.617027 27 C 4.372385 4.324770 5.201069 11.518754 4.693289 28 C 5.442083 4.869207 6.552438 12.836613 5.519256 29 C 6.135260 5.351686 7.218103 13.914622 6.206405 30 C 5.893328 5.317943 6.687394 13.771194 6.148701 31 C 4.906089 4.807184 5.354912 12.545099 5.404216 32 H 2.098215 2.150214 6.342867 9.564126 1.080494 33 H 3.232649 2.146601 6.114371 12.199581 3.145693 34 H 3.202238 4.927499 1.966937 8.146780 4.305335 35 H 5.104496 6.116482 3.317562 10.935909 6.145197 36 H 6.901372 8.940218 3.346979 7.715120 8.209251 37 H 6.826927 9.047432 4.063641 5.635277 8.037852 38 H 7.997711 10.237900 5.828307 3.487438 9.038812 39 H 6.603449 8.626235 4.888794 3.493177 7.444764 40 H 5.139392 7.188749 2.523422 5.649304 6.209939 41 H 4.155177 4.372973 4.953642 10.722333 4.479324 42 H 7.073269 6.061217 8.293279 14.919009 7.018053 43 H 6.690713 6.008194 7.443077 14.676158 6.926330 44 H 3.255772 3.979196 4.044514 10.890365 4.123807 45 H 2.502195 4.191024 2.731036 9.126952 3.740113 46 H 5.628949 6.876463 3.004061 9.653207 6.615559 47 H 6.645645 7.868863 3.484515 10.566668 7.719456 48 H 6.080900 6.860945 4.186631 11.334621 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832532 3.921637 2.558872 1.535387 0.000000 16 C 5.436214 2.965916 2.521941 1.506184 2.487805 17 C 7.210442 4.769470 4.811998 3.916855 4.687011 18 C 6.649008 4.352008 4.261481 3.669976 4.361559 19 C 10.301153 8.900616 8.905057 8.915000 9.277654 20 C 7.345717 5.317529 5.269168 4.933198 5.495954 21 C 8.312680 6.334461 6.497542 6.138746 6.788601 22 C 9.181233 7.409086 7.562008 7.335801 7.902922 23 C 9.185257 7.609016 7.601143 7.532384 7.942861 24 C 8.317285 6.786449 6.583934 6.592430 6.877370 25 C 7.354859 5.599152 5.334717 5.232530 5.566715 26 C 3.216462 2.511380 1.526214 2.538028 3.006611 27 C 3.576527 3.563394 2.531939 3.630154 3.686240 28 C 4.216901 4.698319 3.806014 4.781107 4.692906 29 C 4.543094 5.059322 4.349490 5.134539 5.135809 30 C 4.259462 4.380692 3.848675 4.428381 4.669340 31 C 3.604034 3.107281 2.563102 3.124891 3.632415 32 H 3.128629 4.454070 5.201107 6.624739 7.603784 33 H 1.080631 2.860859 3.519082 4.817727 5.829453 34 H 4.300702 2.633963 1.925158 2.514947 3.107306 35 H 4.893979 2.756405 2.167181 1.092588 2.155763 36 H 8.136124 5.727737 5.871006 4.953767 5.687196 37 H 8.550311 6.477430 6.781739 6.302589 7.069209 38 H 10.009011 8.260497 8.517892 8.265961 8.884865 39 H 8.570553 7.253306 6.931607 7.069100 7.214365 40 H 6.821213 5.133864 4.631719 4.609496 4.785473 41 H 3.857939 3.799338 2.721949 3.871909 3.835841 42 H 5.366748 6.103508 5.432286 6.186896 6.105142 43 H 4.927931 5.063785 4.697642 5.102191 5.382963 44 H 2.751294 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180959 2.755737 4.191775 46 H 5.994956 4.213034 2.775186 2.167290 1.091779 47 H 6.796046 4.718852 3.511428 2.173521 1.092624 48 H 5.799536 4.243882 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036166 2.503733 3.720638 1.399606 22 C 5.972829 4.412456 3.775678 2.454075 2.420639 23 C 6.317487 5.203860 4.268398 1.436124 2.793709 24 C 5.537283 4.937722 3.764165 2.455450 2.420118 25 C 4.154425 3.755272 2.486269 3.722423 1.399143 26 C 3.866664 6.242884 5.754611 10.281934 6.760440 27 C 4.885351 7.247015 6.567748 10.532140 7.383052 28 C 6.141404 8.539980 7.921683 11.870671 8.765024 29 C 6.585696 8.989285 8.557562 12.909193 9.551824 30 C 5.872033 8.206542 7.956218 12.714930 9.086100 31 C 4.524479 6.840033 6.597473 11.468015 7.751224 32 H 6.774315 7.957643 7.052842 8.817802 7.121572 33 H 5.701586 7.617237 7.188095 11.214188 8.035754 34 H 2.487021 4.230353 3.210627 7.090611 3.800893 35 H 2.119610 4.263430 4.327904 9.794817 5.699088 36 H 3.490990 1.079658 2.207287 6.609304 2.937697 37 H 4.822162 2.755160 2.728328 4.586173 2.159835 38 H 6.860844 5.079871 4.649978 2.672742 3.404138 39 H 6.179310 5.874421 4.633319 2.675161 3.403462 40 H 3.774508 4.019696 2.683992 4.596741 2.149219 41 H 4.908752 7.154327 6.300324 9.778818 6.929027 42 H 7.651475 10.057413 9.635886 13.929384 10.624358 43 H 6.513394 8.760463 8.651377 13.601948 9.856089 44 H 3.364950 5.100219 4.956950 9.801729 6.065839 45 H 2.568499 3.917408 3.500294 8.041171 4.420140 46 H 2.772274 4.813602 4.207727 8.592621 5.106694 47 H 2.698931 4.504267 4.415915 9.460078 5.607680 48 H 3.440136 5.718223 5.414470 10.252812 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786655 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386187 0.000000 26 C 8.013332 9.053790 9.017382 7.926570 6.721323 27 C 8.694429 9.601432 9.366924 8.164341 7.084969 28 C 10.077657 10.985419 10.729322 9.507214 8.451368 29 C 10.826230 11.833641 11.705053 10.538865 9.401742 30 C 10.295034 11.402325 11.435767 10.363499 9.137749 31 C 8.936941 10.068061 10.160366 9.137833 7.880401 32 H 7.866705 8.298183 8.033248 7.295626 6.810065 33 H 9.035078 9.989332 10.047233 9.157461 8.112848 34 H 5.114261 5.997734 5.838535 4.730279 3.554187 35 H 6.792627 8.061669 8.388936 7.537092 6.164098 36 H 2.942402 4.260643 5.270330 5.276463 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870663 3.405181 2.154724 1.084022 2.148197 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259326 9.051463 8.684889 7.429761 6.452057 42 H 11.904652 12.901151 12.745073 11.559523 10.443943 43 H 11.017382 12.176826 12.294172 11.268722 10.010362 44 H 7.000553 8.154981 8.480596 7.728971 6.503505 45 H 5.335881 6.428306 6.731712 6.032341 4.856128 46 H 6.466308 7.451893 7.321323 6.158933 4.928227 47 H 6.815229 7.969922 8.110009 7.133826 5.818969 48 H 7.846046 8.947726 8.940575 7.825811 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593560 5.534343 6.330466 7.105600 7.152847 33 H 3.019776 3.469955 3.845123 3.858309 3.447573 34 H 3.197826 3.606702 4.991609 5.875737 5.636248 35 H 2.754180 4.036330 4.995209 5.050253 4.094282 36 H 7.295969 8.321793 9.609463 10.027793 9.200210 37 H 8.305057 9.126346 10.494360 11.127873 10.472508 38 H 10.023827 10.615961 12.000489 12.818260 12.341275 39 H 8.158865 8.213244 9.504312 10.629265 10.594886 40 H 5.918620 6.168133 7.513260 8.512988 8.339962 41 H 2.144865 1.081634 2.146937 3.403002 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975956 4.909023 4.966074 4.040701 45 H 3.460737 4.470269 5.690241 6.117326 5.424887 46 H 3.333219 3.681710 4.778970 5.486078 5.257823 47 H 4.013780 4.746866 5.674732 6.000397 5.437287 48 H 2.671094 3.207131 3.963403 4.282224 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445914 0.000000 33 H 2.996484 4.159736 0.000000 34 H 4.437078 4.940145 4.869727 0.000000 35 H 2.818409 7.125876 4.747583 3.513629 0.000000 36 H 7.836488 8.765752 8.550619 5.269028 5.208828 37 H 9.093220 8.317905 9.210031 5.642260 6.802836 38 H 10.992907 9.038528 10.823468 7.017089 8.929195 39 H 9.444485 7.353311 9.433163 5.014708 8.076481 40 H 7.139857 6.469338 7.535069 2.781774 5.624278 41 H 3.366510 5.177381 4.032934 3.162785 4.519471 42 H 3.386875 7.870636 4.620452 6.928486 6.058371 43 H 2.134827 7.948880 3.989404 6.558164 4.566266 44 H 2.807694 5.157418 2.724682 3.622858 2.577272 45 H 4.108367 4.585923 3.808684 2.526589 3.065621 46 H 4.264089 7.361908 6.146341 2.675811 3.060784 47 H 4.441080 8.569699 6.762602 3.924961 2.517528 48 H 3.087271 7.838006 5.632245 3.766525 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338939 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286951 4.955022 4.298851 0.000000 40 H 4.741846 4.295193 4.955271 2.475048 0.000000 41 H 8.230037 8.803049 10.088266 7.376124 5.490784 42 H 11.091920 12.211025 13.890079 11.609679 9.535663 43 H 9.704476 11.110602 13.083680 11.552949 9.254546 44 H 5.990862 6.998195 8.950573 8.256212 6.085199 45 H 4.823625 5.433638 7.239494 6.611050 4.565650 46 H 5.825032 6.905029 8.480406 6.379147 4.037507 47 H 5.396773 7.009161 8.906358 7.543257 5.144436 48 H 6.716266 8.127400 9.939378 8.087542 5.699659 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457457 5.962421 4.521264 0.000000 45 H 4.539018 7.172128 6.078913 1.773605 0.000000 46 H 3.520160 6.447672 6.092944 4.761681 4.400297 47 H 4.914623 6.921836 6.018962 4.921169 4.846925 48 H 3.562736 5.185068 4.589836 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989811000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565311336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000044 -0.000006 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2160 342. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2808 2689. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000001 0.000000267 0.000000001 2 9 0.000000090 0.000000938 0.000000651 3 9 -0.000000255 0.000000875 0.000000097 4 8 0.000000086 0.000000305 -0.000000166 5 7 -0.000000296 -0.000000056 0.000000683 6 7 0.000000444 -0.000000266 0.000000407 7 7 0.000000403 -0.000000208 0.000000816 8 7 0.000000013 -0.000000361 -0.000000335 9 7 -0.000000058 -0.000001942 -0.000001008 10 6 0.000000690 -0.000000260 0.000000443 11 6 0.000000502 0.000000006 0.000000496 12 6 0.000000494 0.000000280 0.000000197 13 6 -0.000000136 0.000000118 0.000000321 14 6 0.000000015 0.000000603 0.000000090 15 6 -0.000000509 0.000000465 -0.000000371 16 6 -0.000000564 0.000000364 0.000000101 17 6 0.000000144 -0.000000251 -0.000000281 18 6 -0.000000012 -0.000000272 -0.000000050 19 6 -0.000000609 -0.000001306 -0.000001447 20 6 -0.000000101 -0.000000639 -0.000000641 21 6 0.000000025 -0.000000904 -0.000000305 22 6 0.000000170 -0.000001357 -0.000000709 23 6 0.000000100 -0.000001465 -0.000000492 24 6 -0.000000319 -0.000000971 -0.000000498 25 6 -0.000000092 -0.000000787 -0.000000664 26 6 0.000000039 0.000000486 0.000000066 27 6 -0.000000195 0.000000581 0.000000289 28 6 -0.000000034 0.000001013 0.000000096 29 6 -0.000000064 0.000001109 0.000000447 30 6 0.000000016 0.000001094 0.000000638 31 6 0.000000154 0.000001026 0.000000414 32 1 0.000000452 -0.000000593 0.000000545 33 1 0.000000486 0.000000417 0.000000891 34 1 -0.000000064 -0.000000048 -0.000000060 35 1 0.000000053 0.000000618 0.000000317 36 1 -0.000000046 -0.000000353 -0.000000102 37 1 -0.000000013 -0.000000889 -0.000000320 38 1 0.000000014 -0.000001459 -0.000000663 39 1 -0.000000352 -0.000001011 -0.000000906 40 1 -0.000000269 -0.000000468 -0.000000563 41 1 -0.000000104 0.000000418 0.000000028 42 1 -0.000000014 0.000001338 0.000000539 43 1 0.000000095 0.000001328 0.000000785 44 1 0.000000402 0.000000288 0.000000617 45 1 0.000000210 -0.000000166 0.000000405 46 1 -0.000000347 0.000000485 -0.000000390 47 1 -0.000000344 0.000000750 -0.000000323 48 1 -0.000000300 0.000000862 -0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000085 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 DE= 8.00D-11 DEPred=-2.98D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00129 0.00249 0.00311 0.00542 0.00608 Eigenvalues --- 0.00770 0.00830 0.01109 0.01248 0.01457 Eigenvalues --- 0.01585 0.01714 0.01857 0.02004 0.02012 Eigenvalues --- 0.02100 0.02113 0.02160 0.02173 0.02180 Eigenvalues --- 0.02200 0.02218 0.02236 0.02241 0.02257 Eigenvalues --- 0.02343 0.02373 0.02431 0.02555 0.02722 Eigenvalues --- 0.02848 0.03140 0.04003 0.04420 0.04519 Eigenvalues --- 0.04985 0.05048 0.05287 0.05518 0.05616 Eigenvalues --- 0.05677 0.05905 0.06254 0.06459 0.06818 Eigenvalues --- 0.07655 0.08133 0.08956 0.09042 0.11500 Eigenvalues --- 0.12565 0.13440 0.14131 0.14467 0.15009 Eigenvalues --- 0.15342 0.15519 0.15586 0.15787 0.15940 Eigenvalues --- 0.15985 0.15993 0.16059 0.16332 0.16877 Eigenvalues --- 0.17253 0.17879 0.18952 0.19761 0.20117 Eigenvalues --- 0.21279 0.22008 0.22319 0.22515 0.23022 Eigenvalues --- 0.23157 0.23501 0.23782 0.24430 0.24492 Eigenvalues --- 0.24772 0.25041 0.25992 0.27191 0.27469 Eigenvalues --- 0.28116 0.29024 0.29479 0.30780 0.31387 Eigenvalues --- 0.32586 0.32963 0.33793 0.34273 0.34450 Eigenvalues --- 0.34622 0.34673 0.34991 0.35069 0.35427 Eigenvalues --- 0.35491 0.35562 0.35663 0.35710 0.35805 Eigenvalues --- 0.35978 0.36265 0.36484 0.36828 0.38217 Eigenvalues --- 0.38395 0.39221 0.40371 0.42033 0.42260 Eigenvalues --- 0.42610 0.43602 0.44009 0.44696 0.44936 Eigenvalues --- 0.46075 0.46770 0.46964 0.47518 0.48162 Eigenvalues --- 0.49002 0.49311 0.50360 0.50853 0.51486 Eigenvalues --- 0.52118 0.53272 0.53855 0.56024 0.59952 Eigenvalues --- 0.63742 0.67997 1.27637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 111 110 109 108 107 RFO step: Lambda=-4.76646030D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52942 0.19856 0.28194 -0.01042 0.00051 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.386379D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925189 6.666764 2 9 0 -2.032088 10.800158 2.837366 3 9 0 2.387657 9.510130 -0.021449 4 8 0 1.075912 8.398686 4.442609 5 7 0 1.120320 11.153819 5.092950 6 7 0 2.125777 10.890955 5.957518 7 7 0 2.739712 12.499711 4.489657 8 7 0 -0.505163 7.357797 6.483467 9 7 0 3.779325 4.284780 11.994612 10 6 0 3.068353 11.722581 5.555571 11 6 0 1.508196 12.107772 4.225954 12 6 0 -0.107259 10.392671 5.135211 13 6 0 -0.066059 9.168014 4.179965 14 6 0 -1.360501 8.308929 4.362931 15 6 0 -1.357686 7.090939 3.428099 16 6 0 -1.491118 7.853085 5.792524 17 6 0 -2.205359 7.240730 8.035385 18 6 0 -0.886387 7.012518 7.763411 19 6 0 2.993018 4.750004 11.280885 20 6 0 0.113073 6.438021 8.683199 21 6 0 -0.104023 6.415768 10.065686 22 6 0 0.834638 5.860876 10.920550 23 6 0 2.016611 5.324457 10.398229 24 6 0 2.249143 5.351210 9.019376 25 6 0 1.301614 5.904911 8.172548 26 6 0 0.048618 9.657469 2.738919 27 6 0 1.174558 9.344551 1.979870 28 6 0 1.292240 9.826360 0.686063 29 6 0 0.322390 10.622761 0.099415 30 6 0 -0.806461 10.941928 0.845697 31 6 0 -0.921977 10.458226 2.137354 32 1 0 4.026157 11.775245 6.052869 33 1 0 0.868643 12.478507 3.437735 34 1 0 0.945596 7.984811 5.312579 35 1 0 -2.220459 8.939509 4.125045 36 1 0 -2.753207 7.027953 8.941062 37 1 0 -1.004612 6.851811 10.484434 38 1 0 0.662300 5.848868 11.990676 39 1 0 3.167252 4.937591 8.618006 40 1 0 1.476116 5.923210 7.103255 41 1 0 1.956083 8.733252 2.410525 42 1 0 0.450925 10.982979 -0.913990 43 1 0 -1.596971 11.561106 0.438672 44 1 0 -0.943556 11.046090 4.882742 45 1 0 -0.223649 10.055648 6.165875 46 1 0 -0.469862 6.482146 3.610088 47 1 0 -2.246604 6.478273 3.596303 48 1 0 -1.352090 7.411003 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883079 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657309 4.243058 4.783701 0.000000 5 N 5.457413 3.892353 5.519506 2.831197 0.000000 6 N 5.954380 5.199176 6.141930 3.099769 1.351858 7 N 7.647122 5.328098 5.423248 4.425929 2.190393 8 N 2.553919 5.241698 7.437397 2.783586 4.357237 9 N 9.351044 12.652186 13.176749 9.014732 10.093906 10 C 7.234668 5.852692 6.038331 4.031970 2.081428 11 C 6.608467 4.021398 5.055851 3.740471 1.346163 12 C 4.090927 3.025079 5.796088 2.419828 1.445020 13 C 4.033541 2.886475 4.877463 1.401765 2.486857 14 C 2.846979 2.997432 5.891889 2.439367 3.844580 15 C 3.720817 3.816030 5.637328 2.943100 5.041750 16 C 1.735411 4.208425 7.182825 2.951202 4.266598 17 C 1.718988 6.302297 9.547698 5.001564 5.918643 18 C 2.540568 6.318604 8.806899 4.098756 5.320583 19 C 8.194540 11.539024 12.278763 7.984372 9.099802 20 C 3.987160 7.602875 9.506970 4.770102 6.011920 21 C 4.706511 8.671155 10.841303 6.078093 6.976837 22 C 6.080501 9.897095 11.638568 6.961495 7.877677 23 C 6.763046 10.175555 11.235089 6.767954 7.932893 24 C 6.292302 9.286399 9.952502 5.622310 7.096572 25 C 4.975339 7.971272 9.017687 4.492472 6.088336 26 C 5.258598 2.375871 3.621111 2.354237 2.988156 27 C 6.427490 3.624455 2.346125 2.639976 3.601064 28 C 7.596577 4.077689 1.341832 4.024511 4.605688 29 C 7.833835 3.615441 2.349018 4.937372 5.084693 30 C 6.909909 2.342863 3.606159 4.790531 4.668677 31 C 5.585906 1.356201 4.063618 3.680688 3.659286 32 H 8.025287 6.927668 6.686761 4.764245 3.122740 33 H 6.785049 3.404634 4.804645 4.206860 2.134918 34 H 4.161069 4.787428 5.732189 0.972174 3.181412 35 H 2.842370 2.270598 6.225251 3.355503 4.123204 36 H 2.456182 7.211424 10.626208 6.064416 6.843606 37 H 4.434249 8.667340 11.355515 6.574576 7.217389 38 H 6.781114 10.749794 12.675679 7.977842 8.713835 39 H 7.115222 9.737485 9.805920 5.812643 7.433535 40 H 4.912358 7.368170 8.028593 3.656115 5.614908 41 H 6.573998 4.512184 2.589265 2.239643 3.708511 42 H 8.868346 4.502383 2.591687 5.980161 6.046537 43 H 7.344752 2.553841 4.505050 5.759924 5.404800 44 H 4.135765 2.330010 6.124316 3.358678 2.077348 45 H 3.526209 3.860533 6.737914 2.721034 2.040441 46 H 4.215351 4.656488 5.524687 2.599161 5.152873 47 H 3.474436 4.393255 6.614882 3.929801 5.952887 48 H 4.613727 3.486336 4.917011 3.333112 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436402 6.398732 0.000000 9 N 9.100673 11.175430 7.627121 0.000000 10 C 1.319702 1.359452 5.716848 9.863448 0.000000 11 C 2.204624 1.319010 5.631362 11.256521 2.085748 12 C 2.431239 3.600223 3.344635 9.973126 3.468411 13 C 3.306413 4.366746 2.962401 9.985071 4.271141 14 C 4.622088 5.864338 2.476475 10.042615 5.717531 15 C 5.742177 6.868071 3.183282 10.375382 6.750413 16 C 4.726289 6.417829 1.301853 8.886859 5.984808 17 C 6.033275 8.042562 2.304956 7.760771 7.351769 18 C 5.232270 7.346792 1.379422 6.863854 6.534464 19 C 8.173226 10.307420 6.484834 1.159361 9.022291 20 C 5.595438 7.824904 2.463133 5.389184 6.814860 21 C 6.471194 8.728878 3.725671 4.831382 7.652933 22 C 7.183343 9.437152 4.870682 3.508399 8.254216 23 C 7.121638 9.323002 5.081257 2.595482 8.092805 24 C 6.330794 8.477032 4.247755 3.511518 7.298179 25 C 5.517811 7.689162 2.868504 4.834464 6.619307 26 C 4.024359 4.287822 4.429086 11.333658 4.617036 27 C 4.372398 4.324786 5.201062 11.518730 4.693307 28 C 5.442094 4.869221 6.552431 12.836587 5.519270 29 C 6.135267 5.351692 7.218099 13.914600 6.206412 30 C 5.893330 5.317939 6.687394 13.771178 6.148701 31 C 4.906090 4.807178 5.354913 12.545086 5.404215 32 H 2.098214 2.150215 6.342879 9.564115 1.080494 33 H 3.232649 2.146600 6.114367 12.199564 3.145692 34 H 3.202256 4.927513 1.966933 8.146766 4.305354 35 H 5.104495 6.116476 3.317561 10.935903 6.145196 36 H 6.901362 8.940207 3.346980 7.715124 8.209242 37 H 6.826931 9.047436 4.063644 5.635276 8.037857 38 H 7.997712 10.237902 5.828309 3.487439 9.038815 39 H 6.603439 8.626223 4.888792 3.493173 7.444755 40 H 5.139383 7.188737 2.523419 5.649300 6.209932 41 H 4.155194 4.372995 4.953631 10.722305 4.479347 42 H 7.073275 6.061223 8.293275 14.918984 7.018060 43 H 6.690712 6.008184 7.443077 14.676145 6.926325 44 H 3.255767 3.979196 4.044503 10.890344 4.123804 45 H 2.502190 4.191022 2.731027 9.126932 3.740110 46 H 5.628976 6.876489 3.004051 9.653199 6.615591 47 H 6.645661 7.868872 3.484522 10.566684 7.719473 48 H 6.080911 6.860952 4.186627 11.334613 6.941939 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762288 2.551277 1.564316 0.000000 15 C 5.832535 3.921637 2.558875 1.535388 0.000000 16 C 5.436211 2.965910 2.521940 1.506184 2.487805 17 C 7.210434 4.769462 4.811995 3.916855 4.687010 18 C 6.649003 4.352000 4.261477 3.669976 4.361559 19 C 10.301141 8.900602 8.905045 8.914996 9.277653 20 C 7.345711 5.317520 5.269162 4.933197 5.495954 21 C 8.312679 6.334458 6.497539 6.138747 6.788600 22 C 9.181231 7.409082 7.562005 7.335800 7.902921 23 C 9.185250 7.609006 7.601135 7.532382 7.942862 24 C 8.317272 6.786434 6.583923 6.592427 6.877372 25 C 7.354846 5.599137 5.334706 5.232527 5.566717 26 C 3.216462 2.511382 1.526214 2.538029 3.006615 27 C 3.576534 3.563396 2.531938 3.630154 3.686245 28 C 4.216907 4.698322 3.806014 4.781108 4.692910 29 C 4.543095 5.059326 4.349490 5.134541 5.135812 30 C 4.259456 4.380697 3.848677 4.428384 4.669344 31 C 3.604025 3.107284 2.563104 3.124896 3.632421 32 H 3.128629 4.454069 5.201120 6.624750 7.603809 33 H 1.080630 2.860860 3.519081 4.817722 5.829453 34 H 4.300707 2.633962 1.925157 2.514949 3.107311 35 H 4.893970 2.756398 2.167180 1.092588 2.155764 36 H 8.136114 5.727728 5.871003 4.953767 5.687196 37 H 8.550316 6.477431 6.781741 6.302590 7.069208 38 H 10.009012 8.260494 8.517890 8.265961 8.884864 39 H 8.570535 7.253288 6.931593 7.069096 7.214368 40 H 6.821194 5.133844 4.631704 4.609493 4.785478 41 H 3.857949 3.799338 2.721946 3.871907 3.835846 42 H 5.366750 6.103513 5.432287 6.186897 6.105144 43 H 4.927922 5.063790 4.697644 5.102194 5.382966 44 H 2.751296 1.090912 2.188851 2.817107 4.234466 45 H 3.312672 1.090596 2.180956 2.755733 4.191772 46 H 5.994971 4.213039 2.775195 2.167290 1.091779 47 H 6.796046 4.718850 3.511430 2.173522 1.092623 48 H 5.799535 4.243880 2.822653 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736840 6.615143 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716973 3.036165 2.503733 3.720637 1.399606 22 C 5.972830 4.412456 3.775678 2.454074 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793709 24 C 5.537283 4.937723 3.764166 2.455448 2.420117 25 C 4.154425 3.755275 2.486270 3.722421 1.399143 26 C 3.866664 6.242883 5.754608 10.281921 6.760434 27 C 4.885349 7.247011 6.567740 10.532120 7.383041 28 C 6.141404 8.539977 7.921677 11.870649 8.765013 29 C 6.585697 8.989286 8.557559 12.909175 9.551817 30 C 5.872036 8.206546 7.956219 12.714918 9.086097 31 C 4.524483 6.840038 6.597475 11.468005 7.751223 32 H 6.774322 7.957637 7.052844 8.817797 7.121574 33 H 5.701581 7.617229 7.188089 11.214176 8.035748 34 H 2.487022 4.230348 3.210621 7.090598 3.800886 35 H 2.119609 4.263430 4.327903 9.794812 5.699086 36 H 3.490989 1.079658 2.207287 6.609306 2.937699 37 H 4.822163 2.755157 2.728328 4.586172 2.159835 38 H 6.860844 5.079870 4.649977 2.672742 3.404138 39 H 6.179310 5.874423 4.633319 2.675159 3.403462 40 H 3.774508 4.019700 2.683994 4.596738 2.149219 41 H 4.908748 7.154318 6.300313 9.778793 6.929012 42 H 7.651476 10.057414 9.635883 13.929364 10.624350 43 H 6.513398 8.760470 8.651380 13.601938 9.856088 44 H 3.364937 5.100202 4.956936 9.801711 6.065825 45 H 2.568492 3.917397 3.500282 8.041153 4.420127 46 H 2.772268 4.813591 4.207717 8.592612 5.106684 47 H 2.698935 4.504274 4.415925 9.460092 5.607691 48 H 3.440137 5.718225 5.414469 10.252804 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013330 9.053786 9.017374 7.926558 6.721311 27 C 8.694422 9.601422 9.366909 8.164321 7.084951 28 C 10.077650 10.985408 10.729306 9.507193 8.451349 29 C 10.826227 11.833635 11.705041 10.538848 9.401727 30 C 10.295036 11.402323 11.435759 10.363487 9.137739 31 C 8.936944 10.068061 10.160361 9.137824 7.880393 32 H 7.866708 8.298185 8.033249 7.295626 6.810066 33 H 9.035077 9.989330 10.047225 9.157448 8.112834 34 H 5.114257 5.997729 5.838526 4.730267 3.554174 35 H 6.792628 8.061668 8.388933 7.537088 6.164095 36 H 2.942401 4.260643 5.270332 5.276467 4.277080 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084021 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259314 9.051448 8.684869 7.429737 6.452034 42 H 11.904649 12.901144 12.745059 11.559505 10.443927 43 H 11.017387 12.176828 12.294167 11.268712 10.010354 44 H 7.000543 8.154970 8.480582 7.728953 6.503486 45 H 5.335875 6.428299 6.731698 6.032321 4.856108 46 H 6.466297 7.451883 7.321315 6.158928 4.928222 47 H 6.815239 7.969933 8.110024 7.133844 5.818987 48 H 7.846043 8.947722 8.940569 7.825805 6.543753 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593573 5.534366 6.330487 7.105612 7.152849 33 H 3.019774 3.469961 3.845129 3.858310 3.447565 34 H 3.197825 3.606698 4.991605 5.875734 5.636248 35 H 2.754182 4.036332 4.995213 5.050259 4.094288 36 H 7.295968 8.321788 9.609461 10.027794 9.200215 37 H 8.305059 9.126343 10.494358 11.127875 10.472515 38 H 10.023825 10.615953 12.000481 12.818256 12.341276 39 H 8.158848 8.213220 9.504286 10.629242 10.594869 40 H 5.918604 6.168110 7.513237 8.512968 8.339947 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740192 3.975966 4.909037 4.966090 4.040715 45 H 3.460738 4.470266 5.690240 6.117329 5.424893 46 H 3.333232 3.681724 4.778985 5.486090 5.257834 47 H 4.013781 4.746868 5.674733 6.000395 5.437285 48 H 2.671094 3.207129 3.963402 4.282223 3.889825 31 32 33 34 35 31 C 0.000000 32 H 6.445915 0.000000 33 H 2.996472 4.159735 0.000000 34 H 4.437079 4.940169 4.869730 0.000000 35 H 2.818416 7.125876 4.747573 3.513629 0.000000 36 H 7.836493 8.765741 8.550611 5.269024 5.208828 37 H 9.093228 8.317909 9.210036 5.642258 6.802837 38 H 10.992910 9.038530 10.823469 7.017085 8.929194 39 H 9.444472 7.353309 9.433145 5.014693 8.076476 40 H 7.139845 6.469337 7.535049 2.781756 5.624274 41 H 3.366510 5.177412 4.032942 3.162778 4.519471 42 H 3.386875 7.870647 4.620454 6.928483 6.058377 43 H 2.134826 7.948876 3.989393 6.558164 4.566274 44 H 2.807705 5.157413 2.724689 3.622856 2.577260 45 H 4.108371 4.585917 3.808687 2.526582 3.065616 46 H 4.264102 7.361947 6.146352 2.675818 3.060785 47 H 4.441080 8.569723 6.762596 3.924971 2.517525 48 H 3.087276 7.838024 5.632241 3.766522 2.474373 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286956 4.955022 4.298850 0.000000 40 H 4.741853 4.295193 4.955271 2.475047 0.000000 41 H 8.230028 8.803041 10.088252 7.376095 5.490757 42 H 11.091922 12.211028 13.890075 11.609655 9.535643 43 H 9.704483 11.110611 13.083683 11.552934 9.254534 44 H 5.990844 6.998189 8.950565 8.256191 6.085177 45 H 4.823615 5.433638 7.239490 6.611026 4.565624 46 H 5.825020 6.905016 8.480395 6.379145 4.037506 47 H 5.396780 7.009166 8.906367 7.543277 5.144458 48 H 6.716268 8.127398 9.939374 8.087536 5.699654 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457464 5.962438 4.521278 0.000000 45 H 4.539010 7.172132 6.078920 1.773604 0.000000 46 H 3.520176 6.447684 6.092954 4.761682 4.400294 47 H 4.914628 6.921833 6.018958 4.921159 4.846922 48 H 3.562733 5.185068 4.589840 4.430095 4.751003 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729433 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989913709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565414038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3672 3671. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000165 -0.000000164 -0.000000251 2 9 0.000000321 0.000000679 0.000000765 3 9 -0.000000254 0.000000912 0.000000095 4 8 -0.000000186 0.000000080 0.000000014 5 7 0.000000788 0.000000021 0.000000481 6 7 0.000000524 -0.000000540 0.000000235 7 7 0.000000583 -0.000000585 0.000000398 8 7 -0.000000738 -0.000000089 0.000000480 9 7 -0.000000497 -0.000001931 -0.000001273 10 6 -0.000000054 -0.000000141 0.000000752 11 6 0.000000517 0.000000740 0.000001133 12 6 -0.000000013 -0.000000025 0.000000786 13 6 0.000000224 0.000000540 -0.000000169 14 6 -0.000000073 0.000000168 -0.000000051 15 6 -0.000000107 0.000001007 0.000000097 16 6 0.000000362 0.000000216 0.000000045 17 6 0.000000142 0.000000057 0.000000302 18 6 0.000000152 -0.000000663 -0.000000829 19 6 0.000000625 -0.000001839 -0.000000295 20 6 -0.000000051 -0.000000630 -0.000000113 21 6 -0.000000051 -0.000000889 -0.000000930 22 6 -0.000000030 -0.000001230 -0.000000678 23 6 -0.000000432 -0.000000983 -0.000000954 24 6 -0.000000208 -0.000001036 -0.000000884 25 6 -0.000000669 -0.000000595 -0.000000585 26 6 -0.000000194 0.000000859 0.000000494 27 6 0.000000114 0.000000664 -0.000000191 28 6 -0.000000108 0.000000737 0.000000417 29 6 0.000000068 0.000001287 0.000000444 30 6 0.000000117 0.000001134 0.000000548 31 6 -0.000000264 0.000000664 0.000000596 32 1 0.000000657 -0.000000723 0.000000385 33 1 0.000000329 0.000000257 0.000000655 34 1 -0.000000136 -0.000000088 -0.000000052 35 1 -0.000000117 0.000000760 -0.000000053 36 1 0.000000129 -0.000000323 -0.000000279 37 1 0.000000102 -0.000000919 -0.000000313 38 1 0.000000069 -0.000001448 -0.000000505 39 1 -0.000000225 -0.000001117 -0.000000929 40 1 -0.000000296 -0.000000548 -0.000000660 41 1 -0.000000201 0.000000453 -0.000000143 42 1 -0.000000078 0.000001357 0.000000507 43 1 0.000000124 0.000001319 0.000000748 44 1 0.000000064 0.000000435 0.000000275 45 1 0.000000238 0.000000032 0.000000393 46 1 -0.000000369 0.000000509 -0.000000508 47 1 -0.000000403 0.000000676 -0.000000247 48 1 -0.000000333 0.000000944 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001003 RMS 0.000000200 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 DE= -5.28D-11 DEPred=-1.39D-11 R= 3.80D+00 Trust test= 3.80D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00213 0.00286 0.00370 0.00495 0.00675 Eigenvalues --- 0.00829 0.00922 0.01129 0.01313 0.01553 Eigenvalues --- 0.01683 0.01849 0.01948 0.02014 0.02092 Eigenvalues --- 0.02115 0.02139 0.02160 0.02170 0.02195 Eigenvalues --- 0.02203 0.02218 0.02240 0.02264 0.02292 Eigenvalues --- 0.02339 0.02391 0.02537 0.02608 0.02727 Eigenvalues --- 0.02865 0.03226 0.03787 0.04452 0.04999 Eigenvalues --- 0.05052 0.05224 0.05282 0.05546 0.05622 Eigenvalues --- 0.05846 0.06082 0.06267 0.06664 0.07574 Eigenvalues --- 0.07880 0.08200 0.08954 0.09163 0.11694 Eigenvalues --- 0.13039 0.14042 0.14352 0.14952 0.15270 Eigenvalues --- 0.15445 0.15609 0.15695 0.15806 0.15940 Eigenvalues --- 0.15984 0.16025 0.16075 0.16485 0.16977 Eigenvalues --- 0.17789 0.18126 0.19016 0.19883 0.20424 Eigenvalues --- 0.21508 0.22018 0.22125 0.22436 0.22979 Eigenvalues --- 0.23143 0.23695 0.24358 0.24511 0.24659 Eigenvalues --- 0.24886 0.25094 0.26683 0.27912 0.28575 Eigenvalues --- 0.28788 0.28876 0.30128 0.31400 0.31568 Eigenvalues --- 0.31795 0.32999 0.33466 0.34320 0.34605 Eigenvalues --- 0.34622 0.34750 0.34965 0.35208 0.35348 Eigenvalues --- 0.35499 0.35529 0.35596 0.35685 0.35757 Eigenvalues --- 0.36046 0.36197 0.36805 0.36810 0.38147 Eigenvalues --- 0.38745 0.40014 0.40847 0.42100 0.42296 Eigenvalues --- 0.43190 0.43407 0.44297 0.44900 0.46141 Eigenvalues --- 0.46576 0.46873 0.47435 0.47583 0.48284 Eigenvalues --- 0.49137 0.49481 0.50291 0.51243 0.51410 Eigenvalues --- 0.52626 0.53184 0.54168 0.56054 0.60357 Eigenvalues --- 0.63741 0.68293 1.27679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 112 111 110 109 108 RFO step: Lambda=-2.31527123D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.17566 0.51813 0.18565 0.11193 0.00864 Iteration 1 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.546934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988499 7.925179 6.666758 2 9 0 -2.032096 10.800151 2.837371 3 9 0 2.387646 9.510138 -0.021457 4 8 0 1.075917 8.398698 4.442612 5 7 0 1.120321 11.153825 5.092950 6 7 0 2.125777 10.890952 5.957517 7 7 0 2.739724 12.499702 4.489654 8 7 0 -0.505158 7.357799 6.483469 9 7 0 3.779310 4.284767 11.994624 10 6 0 3.068359 11.722571 5.555570 11 6 0 1.508204 12.107774 4.225954 12 6 0 -0.107262 10.392682 5.135208 13 6 0 -0.066057 9.168021 4.179965 14 6 0 -1.360494 8.308928 4.362931 15 6 0 -1.357669 7.090939 3.428099 16 6 0 -1.491112 7.853084 5.792523 17 6 0 -2.205358 7.240725 8.035382 18 6 0 -0.886385 7.012516 7.763410 19 6 0 2.993010 4.749997 11.280895 20 6 0 0.113073 6.438020 8.683201 21 6 0 -0.104023 6.415772 10.065688 22 6 0 0.834637 5.860880 10.920555 23 6 0 2.016608 5.324456 10.398235 24 6 0 2.249140 5.351203 9.019382 25 6 0 1.301612 5.904903 8.172552 26 6 0 0.048616 9.657474 2.738919 27 6 0 1.174555 9.344559 1.979866 28 6 0 1.292230 9.826366 0.686058 29 6 0 0.322376 10.622764 0.099413 30 6 0 -0.806474 10.941927 0.845698 31 6 0 -0.921985 10.458224 2.137355 32 1 0 4.026165 11.775225 6.052864 33 1 0 0.868653 12.478510 3.437732 34 1 0 0.945603 7.984824 5.312583 35 1 0 -2.220455 8.939503 4.125041 36 1 0 -2.753207 7.027945 8.941057 37 1 0 -1.004611 6.851820 10.484434 38 1 0 0.662298 5.848877 11.990680 39 1 0 3.167247 4.937578 8.618014 40 1 0 1.476114 5.923197 7.103259 41 1 0 1.956083 8.733261 2.410519 42 1 0 0.450907 10.982981 -0.913992 43 1 0 -1.596988 11.561101 0.438675 44 1 0 -0.943555 11.046102 4.882727 45 1 0 -0.223662 10.055665 6.165873 46 1 0 -0.469837 6.482156 3.610083 47 1 0 -2.246578 6.478263 3.596306 48 1 0 -1.352081 7.411004 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883070 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657309 4.243055 4.783706 0.000000 5 N 5.457419 3.892358 5.519510 2.831189 0.000000 6 N 5.954381 5.199179 6.141934 3.099753 1.351858 7 N 7.647129 5.328112 5.423245 4.425912 2.190393 8 N 2.553919 5.241695 7.437402 2.783589 4.357240 9 N 9.351043 12.652192 13.176777 9.014746 10.093923 10 C 7.234670 5.852700 6.038333 4.031951 2.081428 11 C 6.608477 4.021412 5.055851 3.740462 1.346163 12 C 4.090934 3.025073 5.796089 2.419829 1.445020 13 C 4.033542 2.886472 4.877464 1.401765 2.486855 14 C 2.846978 2.997428 5.891885 2.439366 3.844581 15 C 3.720816 3.816027 5.637317 2.943095 5.041745 16 C 1.735411 4.208419 7.182824 2.951202 4.266600 17 C 1.718988 6.302289 9.547700 5.001566 5.918647 18 C 2.540568 6.318599 8.806904 4.098760 5.320588 19 C 8.194541 11.539027 12.278785 7.984383 9.099815 20 C 3.987160 7.602873 9.506980 4.770107 6.011927 21 C 4.706511 8.671148 10.841311 6.078095 6.976839 22 C 6.080501 9.897091 11.638580 6.961499 7.877680 23 C 6.763046 10.175555 11.235106 6.767963 7.932901 24 C 6.292302 9.286403 9.952522 5.622322 7.096585 25 C 4.975338 7.971275 9.017704 4.492483 6.088349 26 C 5.258596 2.375871 3.621111 2.354238 2.988157 27 C 6.427489 3.624454 2.346125 2.639981 3.601066 28 C 7.596573 4.077689 1.341832 4.024515 4.605692 29 C 7.833829 3.615441 2.349018 4.937375 5.084698 30 C 6.909902 2.342864 3.606159 4.790533 4.668682 31 C 5.585900 1.356201 4.063618 3.680688 3.659291 32 H 8.025287 6.927675 6.686759 4.764222 3.122740 33 H 6.785061 3.404654 4.804640 4.206852 2.134918 34 H 4.161070 4.787424 5.732195 0.972175 3.181404 35 H 2.842370 2.270591 6.225244 3.355502 4.123209 36 H 2.456182 7.211417 10.626209 6.064418 6.843612 37 H 4.434249 8.667330 11.355519 6.574575 7.217387 38 H 6.781114 10.749788 12.675690 7.977845 8.713836 39 H 7.115221 9.737492 9.805944 5.812658 7.433552 40 H 4.912356 7.368175 8.028612 3.656132 5.614926 41 H 6.573998 4.512184 2.589265 2.239648 3.708512 42 H 8.868339 4.502383 2.591688 5.980165 6.046541 43 H 7.344743 2.553842 4.505050 5.759924 5.404805 44 H 4.135786 2.329998 6.124304 3.358677 2.077349 45 H 3.526213 3.860520 6.737921 2.721043 2.040443 46 H 4.215358 4.656481 5.524669 2.599153 5.152862 47 H 3.474434 4.393256 6.614870 3.929794 5.952884 48 H 4.613723 3.486332 4.917002 3.333114 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436396 6.398729 0.000000 9 N 9.100687 11.175441 7.627124 0.000000 10 C 1.319702 1.359452 5.716840 9.863458 0.000000 11 C 2.204624 1.319010 5.631365 11.256536 2.085748 12 C 2.431240 3.600223 3.344645 9.973147 3.468411 13 C 3.306405 4.366739 2.962405 9.985084 4.271133 14 C 4.622081 5.864336 2.476476 10.042620 5.717524 15 C 5.742164 6.868060 3.183281 10.375380 6.750398 16 C 4.726283 6.417827 1.301853 8.886861 5.984802 17 C 6.033275 8.042565 2.304955 7.760769 7.351769 18 C 5.232268 7.346792 1.379421 6.863855 6.534461 19 C 8.173235 10.307426 6.484836 1.159361 9.022296 20 C 5.595438 7.824904 2.463133 5.389185 6.814857 21 C 6.471191 8.728875 3.725670 4.831382 7.652927 22 C 7.183342 9.437150 4.870682 3.508399 8.254211 23 C 7.121641 9.323004 5.081258 2.595482 8.092804 24 C 6.330802 8.477037 4.247756 3.511520 7.298182 25 C 5.517817 7.689167 2.868506 4.834466 6.619310 26 C 4.024356 4.287820 4.429089 11.333673 4.617034 27 C 4.372398 4.324780 5.201066 11.518751 4.693303 28 C 5.442097 4.869220 6.552435 12.836610 5.519272 29 C 6.135272 5.351699 7.218101 13.914620 6.206419 30 C 5.893335 5.317951 6.687394 13.771193 6.148709 31 C 4.906092 4.807188 5.354913 12.545098 5.404221 32 H 2.098215 2.150214 6.342867 9.564121 1.080494 33 H 3.232649 2.146601 6.114373 12.199580 3.145692 34 H 3.202238 4.927495 1.966937 8.146778 4.305333 35 H 5.104494 6.116481 3.317562 10.935908 6.145196 36 H 6.901363 8.940213 3.346979 7.715120 8.209243 37 H 6.826924 9.047431 4.063642 5.635276 8.037848 38 H 7.997709 10.237899 5.828308 3.487438 9.038809 39 H 6.603451 8.626231 4.888794 3.493176 7.444762 40 H 5.139394 7.188745 2.523422 5.649303 6.209938 41 H 4.155192 4.372982 4.953638 10.722329 4.479339 42 H 7.073281 6.061231 8.293277 14.919006 7.018068 43 H 6.690717 6.008201 7.443077 14.676157 6.926337 44 H 3.255771 3.979196 4.044521 10.890371 4.123806 45 H 2.502195 4.191024 2.731042 9.126960 3.740114 46 H 5.628955 6.876467 3.004055 9.653202 6.615565 47 H 6.645648 7.868864 3.484515 10.566670 7.719459 48 H 6.080903 6.860945 4.186628 11.334617 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335050 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832532 3.921638 2.558873 1.535388 0.000000 16 C 5.436214 2.965917 2.521941 1.506184 2.487805 17 C 7.210440 4.769470 4.811997 3.916855 4.687011 18 C 6.649008 4.352011 4.261480 3.669976 4.361557 19 C 10.301152 8.900620 8.905056 8.914999 9.277652 20 C 7.345717 5.317533 5.269168 4.933197 5.495952 21 C 8.312681 6.334466 6.497542 6.138746 6.788598 22 C 9.181234 7.409091 7.562008 7.335800 7.902920 23 C 9.185257 7.609021 7.601143 7.532383 7.942859 24 C 8.317283 6.786453 6.583934 6.592430 6.877368 25 C 7.354858 5.599156 5.334717 5.232529 5.566713 26 C 3.216464 2.511380 1.526214 2.538027 3.006610 27 C 3.576533 3.563397 2.531939 3.630151 3.686236 28 C 4.216910 4.698321 3.806015 4.781104 4.692900 29 C 4.543102 5.059323 4.349490 5.134537 5.135804 30 C 4.259467 4.380692 3.848675 4.428380 4.669338 31 C 3.604036 3.107280 2.563102 3.124892 3.632416 32 H 3.128629 4.454070 5.201110 6.624740 7.603788 33 H 1.080631 2.860859 3.519081 4.817728 5.829453 34 H 4.300698 2.633964 1.925158 2.514948 3.107309 35 H 4.893978 2.756402 2.167181 1.092588 2.155763 36 H 8.136122 5.727737 5.871005 4.953767 5.687196 37 H 8.550314 6.477434 6.781740 6.302588 7.069207 38 H 10.009012 8.260502 8.517892 8.265960 8.884863 39 H 8.570550 7.253310 6.931607 7.069100 7.214364 40 H 6.821210 5.133868 4.631718 4.609496 4.785472 41 H 3.857944 3.799342 2.721948 3.871905 3.835836 42 H 5.366757 6.103510 5.432287 6.186893 6.105137 43 H 4.927935 5.063784 4.697642 5.102190 5.382962 44 H 2.751294 1.090912 2.188850 2.817116 4.234470 45 H 3.312672 1.090596 2.180959 2.755735 4.191775 46 H 5.994958 4.213037 2.775189 2.167291 1.091779 47 H 6.796046 4.718853 3.511429 2.173522 1.092623 48 H 5.799535 4.243881 2.822654 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754610 10.281933 6.760439 27 C 4.885349 7.247013 6.567745 10.532137 7.383049 28 C 6.141402 8.539978 7.921680 11.870667 8.765021 29 C 6.585694 8.989284 8.557560 12.909191 9.551822 30 C 5.872032 8.206542 7.956218 12.714929 9.086100 31 C 4.524479 6.840034 6.597474 11.468014 7.751225 32 H 6.774313 7.957634 7.052837 8.817797 7.121567 33 H 5.701588 7.617238 7.188097 11.214187 8.035756 34 H 2.487022 4.230351 3.210625 7.090608 3.800891 35 H 2.119610 4.263431 4.327904 9.794816 5.699088 36 H 3.490989 1.079658 2.207287 6.609303 2.937697 37 H 4.822161 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079869 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774509 4.019697 2.683993 4.596740 2.149219 41 H 4.908749 7.154323 6.300320 9.778813 6.929023 42 H 7.651473 10.057411 9.635884 13.929381 10.624356 43 H 6.513394 8.760464 8.651378 13.601947 9.856089 44 H 3.364953 5.100223 4.956957 9.801736 6.065846 45 H 2.568498 3.917406 3.500298 8.041178 4.420146 46 H 2.772272 4.813599 4.207722 8.592615 5.106688 47 H 2.698932 4.504270 4.415916 9.460079 5.607681 48 H 3.440136 5.718224 5.414468 10.252807 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386187 0.000000 26 C 8.013331 9.053790 9.017382 7.926569 6.721322 27 C 8.694427 9.601430 9.366922 8.164337 7.084965 28 C 10.077655 10.985417 10.729320 9.507210 8.451364 29 C 10.826229 11.833640 11.705052 10.538862 9.401739 30 C 10.295035 11.402325 11.435767 10.363498 9.137748 31 C 8.936942 10.068062 10.160366 9.137833 7.880401 32 H 7.866698 8.298177 8.033243 7.295623 6.810062 33 H 9.035081 9.989335 10.047233 9.157460 8.112847 34 H 5.114259 5.997732 5.838533 4.730278 3.554186 35 H 6.792628 8.061669 8.388936 7.537092 6.164098 36 H 2.942401 4.260642 5.270330 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143893 1.083593 41 H 8.259322 9.051459 8.684885 7.429756 6.452051 42 H 11.904652 12.901150 12.745071 11.559520 10.443939 43 H 11.017384 12.176827 12.294173 11.268721 10.010361 44 H 7.000561 8.154989 8.480604 7.728977 6.503511 45 H 5.335887 6.428314 6.731720 6.032349 4.856136 46 H 6.466302 7.451888 7.321318 6.158929 4.928223 47 H 6.815230 7.969923 8.110011 7.133828 5.818972 48 H 7.846043 8.947723 8.940571 7.825807 6.543754 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593568 5.534359 6.330486 7.105617 7.152857 33 H 3.019776 3.469957 3.845126 3.858314 3.447576 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754179 4.036327 4.995207 5.050251 4.094281 36 H 7.295968 8.321790 9.609460 10.027792 9.200210 37 H 8.305058 9.126345 10.494358 11.127873 10.472510 38 H 10.023827 10.615959 12.000488 12.818259 12.341276 39 H 8.158863 8.213240 9.504307 10.629261 10.594884 40 H 5.918618 6.168128 7.513255 8.512984 8.339960 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975957 4.909024 4.966073 4.040698 45 H 3.460738 4.470272 5.690244 6.117327 5.424886 46 H 3.333221 3.681709 4.778968 5.486077 5.257824 47 H 4.013778 4.746860 5.674725 6.000390 5.437283 48 H 2.671090 3.207123 3.963394 4.282216 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996485 4.159736 0.000000 34 H 4.437078 4.940144 4.869723 0.000000 35 H 2.818410 7.125875 4.747585 3.513629 0.000000 36 H 7.836488 8.765741 8.550621 5.269026 5.208828 37 H 9.093222 8.317898 9.210036 5.642257 6.802836 38 H 10.992909 9.038521 10.823472 7.017087 8.929195 39 H 9.444484 7.353309 9.433160 5.014707 8.076481 40 H 7.139856 6.469337 7.535066 2.781774 5.624278 41 H 3.366510 5.177399 4.032934 3.162784 4.519468 42 H 3.386875 7.870655 4.620457 6.928486 6.058369 43 H 2.134827 7.948888 3.989407 6.558164 4.566266 44 H 2.807691 5.157417 2.724683 3.622860 2.577270 45 H 4.108365 4.585923 3.808685 2.526592 3.065615 46 H 4.264092 7.361915 6.146342 2.675815 3.060784 47 H 4.441078 8.569702 6.762602 3.924966 2.517528 48 H 3.087270 7.838009 5.632243 3.766525 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475047 0.000000 41 H 8.230033 8.803046 10.088262 7.376118 5.490777 42 H 11.091919 12.211025 13.890079 11.609675 9.535658 43 H 9.704477 11.110604 13.083681 11.552947 9.254545 44 H 5.990866 6.998203 8.950582 8.256217 6.085204 45 H 4.823623 5.433643 7.239501 6.611057 4.565657 46 H 5.825028 6.905022 8.480400 6.379144 4.037504 47 H 5.396776 7.009161 8.906358 7.543260 5.144439 48 H 6.716267 8.127397 9.939375 8.087538 5.699655 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962420 4.521261 0.000000 45 H 4.539022 7.172130 6.078911 1.773605 0.000000 46 H 3.520158 6.447671 6.092946 4.761684 4.400299 47 H 4.914618 6.921828 6.018958 4.921169 4.846924 48 H 3.562727 5.185060 4.589835 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987780906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563281370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000002 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3670 3669. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000070 0.000000267 0.000000080 2 9 0.000000156 0.000000900 0.000000618 3 9 -0.000000220 0.000000886 0.000000111 4 8 -0.000000064 0.000000123 -0.000000117 5 7 0.000000320 -0.000000037 0.000000469 6 7 0.000000329 -0.000000377 0.000000411 7 7 0.000000413 -0.000000063 0.000000741 8 7 -0.000000090 -0.000000177 -0.000000246 9 7 -0.000000078 -0.000001802 -0.000001189 10 6 0.000000432 -0.000000346 0.000000526 11 6 0.000000474 0.000000073 0.000000700 12 6 0.000000225 0.000000122 0.000000389 13 6 -0.000000012 0.000000336 0.000000140 14 6 -0.000000048 0.000000447 0.000000090 15 6 -0.000000318 0.000000673 -0.000000204 16 6 -0.000000187 0.000000185 -0.000000050 17 6 -0.000000014 -0.000000236 -0.000000183 18 6 -0.000000087 -0.000000336 -0.000000115 19 6 -0.000000293 -0.000001636 -0.000000854 20 6 -0.000000045 -0.000000674 -0.000000507 21 6 -0.000000013 -0.000000971 -0.000000409 22 6 -0.000000059 -0.000001250 -0.000000630 23 6 -0.000000105 -0.000001322 -0.000000836 24 6 -0.000000250 -0.000000991 -0.000000752 25 6 -0.000000197 -0.000000667 -0.000000603 26 6 -0.000000007 0.000000565 0.000000258 27 6 -0.000000090 0.000000599 0.000000122 28 6 -0.000000092 0.000000934 0.000000195 29 6 -0.000000004 0.000001148 0.000000455 30 6 0.000000079 0.000001153 0.000000590 31 6 0.000000041 0.000000922 0.000000491 32 1 0.000000470 -0.000000591 0.000000499 33 1 0.000000425 0.000000370 0.000000824 34 1 -0.000000091 -0.000000070 -0.000000146 35 1 -0.000000021 0.000000650 0.000000226 36 1 0.000000004 -0.000000332 -0.000000136 37 1 0.000000054 -0.000000909 -0.000000279 38 1 0.000000017 -0.000001466 -0.000000584 39 1 -0.000000289 -0.000001024 -0.000000929 40 1 -0.000000245 -0.000000477 -0.000000609 41 1 -0.000000155 0.000000433 -0.000000044 42 1 -0.000000040 0.000001347 0.000000540 43 1 0.000000120 0.000001333 0.000000769 44 1 0.000000305 0.000000302 0.000000632 45 1 0.000000275 -0.000000126 0.000000372 46 1 -0.000000378 0.000000503 -0.000000390 47 1 -0.000000393 0.000000738 -0.000000287 48 1 -0.000000323 0.000000871 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000336 RMS 0.000000051 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 DE= 3.14D-11 DEPred=-3.55D-11 R=-8.85D-01 Trust test=-8.85D-01 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00130 0.00237 0.00304 0.00417 Eigenvalues --- 0.00548 0.00672 0.01050 0.01278 0.01414 Eigenvalues --- 0.01512 0.01676 0.01852 0.01946 0.02058 Eigenvalues --- 0.02079 0.02103 0.02142 0.02162 0.02178 Eigenvalues --- 0.02186 0.02213 0.02223 0.02242 0.02286 Eigenvalues --- 0.02293 0.02321 0.02490 0.02591 0.02677 Eigenvalues --- 0.02738 0.03027 0.03737 0.03957 0.04319 Eigenvalues --- 0.04987 0.05038 0.05256 0.05445 0.05555 Eigenvalues --- 0.05596 0.05828 0.05920 0.06365 0.06722 Eigenvalues --- 0.07843 0.07983 0.08987 0.09108 0.11420 Eigenvalues --- 0.11967 0.12257 0.13147 0.14061 0.14280 Eigenvalues --- 0.14560 0.15372 0.15561 0.15716 0.15796 Eigenvalues --- 0.15912 0.15966 0.16018 0.16041 0.16290 Eigenvalues --- 0.16920 0.17214 0.18306 0.18668 0.19539 Eigenvalues --- 0.20480 0.21454 0.21950 0.22120 0.22930 Eigenvalues --- 0.22991 0.23228 0.23964 0.24248 0.24544 Eigenvalues --- 0.24651 0.25023 0.25322 0.27261 0.27673 Eigenvalues --- 0.28541 0.28825 0.29814 0.30242 0.30702 Eigenvalues --- 0.31910 0.32863 0.33410 0.33888 0.34453 Eigenvalues --- 0.34468 0.34614 0.34750 0.34867 0.35359 Eigenvalues --- 0.35393 0.35440 0.35527 0.35558 0.35682 Eigenvalues --- 0.35983 0.36103 0.36202 0.36858 0.37294 Eigenvalues --- 0.37527 0.38402 0.40475 0.41175 0.41832 Eigenvalues --- 0.42371 0.43550 0.43743 0.44174 0.44899 Eigenvalues --- 0.45409 0.46544 0.46607 0.47585 0.47966 Eigenvalues --- 0.48234 0.48812 0.49479 0.50563 0.51451 Eigenvalues --- 0.51880 0.53065 0.53304 0.55857 0.59833 Eigenvalues --- 0.63260 0.67280 1.27049 Eigenvalue 1 is 6.02D-10 Eigenvector: D13 D18 D19 D17 D65 1 0.29994 -0.26729 -0.26565 -0.23652 0.21122 D9 D12 D67 D41 D31 1 -0.19992 0.19126 0.19054 -0.15894 -0.15847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 113 112 111 110 109 RFO step: Lambda=-1.90717768D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.71203 0.20155 -0.01539 0.11446 -0.01266 Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.547057D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925171 6.666754 2 9 0 -2.032087 10.800165 2.837382 3 9 0 2.387631 9.510118 -0.021468 4 8 0 1.075919 8.398697 4.442611 5 7 0 1.120328 11.153822 5.092952 6 7 0 2.125786 10.890944 5.957516 7 7 0 2.739732 12.499700 4.489659 8 7 0 -0.505161 7.357796 6.483468 9 7 0 3.779321 4.284796 11.994628 10 6 0 3.068368 11.722565 5.555571 11 6 0 1.508211 12.107775 4.225959 12 6 0 -0.107257 10.392682 5.135209 13 6 0 -0.066055 9.168020 4.179966 14 6 0 -1.360494 8.308931 4.362931 15 6 0 -1.357674 7.090944 3.428097 16 6 0 -1.491115 7.853083 5.792523 17 6 0 -2.205362 7.240714 8.035378 18 6 0 -0.886389 7.012509 7.763407 19 6 0 2.993016 4.750017 11.280898 20 6 0 0.113070 6.438016 8.683200 21 6 0 -0.104034 6.415756 10.065685 22 6 0 0.834628 5.860870 10.920553 23 6 0 2.016610 5.324465 10.398238 24 6 0 2.249148 5.351224 9.019386 25 6 0 1.301618 5.904916 8.172554 26 6 0 0.048616 9.657473 2.738919 27 6 0 1.174549 9.344549 1.979862 28 6 0 1.292222 9.826355 0.686053 29 6 0 0.322371 10.622761 0.099413 30 6 0 -0.806474 10.941932 0.845702 31 6 0 -0.921982 10.458230 2.137361 32 1 0 4.026175 11.775216 6.052865 33 1 0 0.868660 12.478516 3.437741 34 1 0 0.945604 7.984822 5.312582 35 1 0 -2.220453 8.939509 4.125042 36 1 0 -2.753213 7.027930 8.941051 37 1 0 -1.004631 6.851788 10.484428 38 1 0 0.662282 5.848856 11.990678 39 1 0 3.167263 4.937614 8.618020 40 1 0 1.476125 5.923219 7.103261 41 1 0 1.956074 8.733246 2.410511 42 1 0 0.450900 10.982978 -0.913993 43 1 0 -1.596984 11.561113 0.438683 44 1 0 -0.943546 11.046105 4.882727 45 1 0 -0.223659 10.055665 6.165874 46 1 0 -0.469844 6.482156 3.610079 47 1 0 -2.246586 6.478270 3.596302 48 1 0 -1.352084 7.411011 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883075 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657313 4.243054 4.783707 0.000000 5 N 5.457430 3.892350 5.519521 2.831189 0.000000 6 N 5.954392 5.199171 6.141945 3.099750 1.351858 7 N 7.647140 5.328104 5.423269 4.425914 2.190393 8 N 2.553919 5.241694 7.437401 2.783592 4.357242 9 N 9.351044 12.652180 13.176774 9.014739 10.093904 10 C 7.234682 5.852693 6.038352 4.031952 2.081429 11 C 6.608487 4.021405 5.055871 3.740465 1.346164 12 C 4.090945 3.025066 5.796094 2.419829 1.445020 13 C 4.033547 2.886470 4.877464 1.401765 2.486856 14 C 2.846978 2.997430 5.891880 2.439368 3.844582 15 C 3.720812 3.816032 5.637306 2.943099 5.041747 16 C 1.735411 4.208420 7.182822 2.951206 4.266604 17 C 1.718989 6.302291 9.547699 5.001570 5.918657 18 C 2.540568 6.318599 8.806903 4.098762 5.320593 19 C 8.194541 11.539017 12.278784 7.984378 9.099799 20 C 3.987160 7.602870 9.506981 4.770108 6.011928 21 C 4.706509 8.671148 10.841316 6.078100 6.976848 22 C 6.080500 9.897088 11.638585 6.961502 7.877684 23 C 6.763047 10.175548 11.235107 6.767960 7.932892 24 C 6.292303 9.286393 9.952518 5.622315 7.096567 25 C 4.975340 7.971267 9.017699 4.492477 6.088335 26 C 5.258598 2.375871 3.621111 2.354238 2.988159 27 C 6.427488 3.624454 2.346125 2.639981 3.601074 28 C 7.596571 4.077689 1.341832 4.024515 4.605700 29 C 7.833827 3.615441 2.349018 4.937375 5.084702 30 C 6.909902 2.342864 3.606159 4.790533 4.668682 31 C 5.585903 1.356201 4.063618 3.680688 3.659289 32 H 8.025299 6.927668 6.686779 4.764222 3.122741 33 H 6.785071 3.404647 4.804663 4.206857 2.134918 34 H 4.161075 4.787423 5.732196 0.972175 3.181403 35 H 2.842372 2.270593 6.225238 3.355502 4.123209 36 H 2.456182 7.211419 10.626208 6.064422 6.843623 37 H 4.434246 8.667333 11.355528 6.574584 7.217407 38 H 6.781112 10.749787 12.675698 7.977850 8.713845 39 H 7.115223 9.737480 9.805936 5.812646 7.433525 40 H 4.912358 7.368167 8.028602 3.656120 5.614903 41 H 6.573997 4.512183 2.589266 2.239649 3.708524 42 H 8.868337 4.502383 2.591687 5.980165 6.046545 43 H 7.344744 2.553842 4.505050 5.759924 5.404802 44 H 4.135799 2.329988 6.124306 3.358677 2.077348 45 H 3.526224 3.860512 6.737927 2.721044 2.040444 46 H 4.215353 4.656486 5.524659 2.599158 5.152866 47 H 3.474427 4.393261 6.614857 3.929798 5.952886 48 H 4.613720 3.486339 4.916987 3.333115 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436399 6.398733 0.000000 9 N 9.100664 11.175417 7.627122 0.000000 10 C 1.319702 1.359452 5.716844 9.863434 0.000000 11 C 2.204624 1.319010 5.631369 11.256516 2.085748 12 C 2.431241 3.600223 3.344647 9.973133 3.468412 13 C 3.306405 4.366742 2.962406 9.985076 4.271135 14 C 4.622082 5.864338 2.476475 10.042617 5.717526 15 C 5.742165 6.868064 3.183282 10.375386 6.750401 16 C 4.726287 6.417832 1.301853 8.886860 5.984807 17 C 6.033285 8.042575 2.304955 7.760770 7.351779 18 C 5.232274 7.346798 1.379421 6.863854 6.534468 19 C 8.173216 10.307408 6.484835 1.159361 9.022276 20 C 5.595440 7.824906 2.463133 5.389185 6.814859 21 C 6.471203 8.728886 3.725670 4.831383 7.652940 22 C 7.183347 9.437155 4.870682 3.508399 8.254217 23 C 7.121630 9.322993 5.081258 2.595482 8.092793 24 C 6.330779 8.477017 4.247755 3.511519 7.298159 25 C 5.517800 7.689152 2.868505 4.834465 6.619293 26 C 4.024357 4.287825 4.429089 11.333665 4.617037 27 C 4.372404 4.324796 5.201066 11.518745 4.693315 28 C 5.442104 4.869238 6.552434 12.836604 5.519286 29 C 6.135275 5.351710 7.218100 13.914613 6.206427 30 C 5.893334 5.317954 6.687393 13.771184 6.148711 31 C 4.906089 4.807188 5.354912 12.545089 5.404220 32 H 2.098215 2.150215 6.342871 9.564093 1.080494 33 H 3.232648 2.146600 6.114377 12.199562 3.145693 34 H 3.202236 4.927497 1.966940 8.146771 4.305334 35 H 5.104493 6.116482 3.317562 10.935905 6.145197 36 H 6.901376 8.940224 3.346978 7.715122 8.209256 37 H 6.826948 9.047454 4.063642 5.635277 8.037874 38 H 7.997721 10.237910 5.828308 3.487439 9.038822 39 H 6.603415 8.626198 4.888792 3.493174 7.444725 40 H 5.139365 7.188721 2.523420 5.649302 6.209911 41 H 4.155202 4.373003 4.953637 10.722324 4.479356 42 H 7.073284 6.061242 8.293276 14.918999 7.018076 43 H 6.690714 6.008200 7.443076 14.676148 6.926335 44 H 3.255771 3.979194 4.044524 10.890359 4.123805 45 H 2.502198 4.191025 2.731045 9.126947 3.740116 46 H 5.628958 6.876473 3.004057 9.653210 6.615571 47 H 6.645649 7.868867 3.484517 10.566682 7.719463 48 H 6.080901 6.860948 4.186628 11.334621 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553699 0.000000 14 C 4.762294 2.551281 1.564316 0.000000 15 C 5.832536 3.921639 2.558874 1.535388 0.000000 16 C 5.436219 2.965921 2.521943 1.506184 2.487805 17 C 7.210449 4.769479 4.812000 3.916855 4.687008 18 C 6.649014 4.352016 4.261482 3.669976 4.361557 19 C 10.301136 8.900609 8.905049 8.914997 9.277657 20 C 7.345719 5.317534 5.269167 4.933197 5.495954 21 C 8.312690 6.334473 6.497545 6.138746 6.788598 22 C 9.181238 7.409094 7.562009 7.335800 7.902922 23 C 9.185248 7.609015 7.601139 7.532383 7.942865 24 C 8.317266 6.786440 6.583926 6.592429 6.877376 25 C 7.354845 5.599146 5.334710 5.232528 5.566719 26 C 3.216470 2.511380 1.526214 2.538026 3.006608 27 C 3.576548 3.563400 2.531940 3.630147 3.686228 28 C 4.216926 4.698324 3.806015 4.781099 4.692891 29 C 4.543112 5.059324 4.349489 5.134534 5.135798 30 C 4.259471 4.380690 3.848675 4.428378 4.669336 31 C 3.604036 3.107277 2.563102 3.124891 3.632416 32 H 3.128629 4.454071 5.201111 6.624742 7.603791 33 H 1.080630 2.860859 3.519086 4.817732 5.829459 34 H 4.300700 2.633964 1.925157 2.514949 3.107313 35 H 4.893979 2.756402 2.167180 1.092588 2.155763 36 H 8.136133 5.727746 5.871008 4.953767 5.687193 37 H 8.550334 6.477450 6.781747 6.302589 7.069204 38 H 10.009022 8.260508 8.517895 8.265961 8.884863 39 H 8.570523 7.253290 6.931594 7.069098 7.214373 40 H 6.821189 5.133851 4.631707 4.609494 4.785481 41 H 3.857963 3.799347 2.721948 3.871900 3.835826 42 H 5.366767 6.103510 5.432286 6.186890 6.105130 43 H 4.927934 5.063781 4.697642 5.102190 5.382962 44 H 2.751291 1.090912 2.188850 2.817118 4.234472 45 H 3.312672 1.090596 2.180959 2.755735 4.191776 46 H 5.994965 4.213040 2.775191 2.167291 1.091779 47 H 6.796050 4.718854 3.511430 2.173522 1.092623 48 H 5.799538 4.243880 2.822653 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716971 3.036163 2.503732 3.720638 1.399606 22 C 5.972829 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537284 4.937723 3.764166 2.455448 2.420117 25 C 4.154426 3.755274 2.486270 3.722422 1.399143 26 C 3.866664 6.242885 5.754611 10.281926 6.760438 27 C 4.885347 7.247013 6.567745 10.532132 7.383049 28 C 6.141400 8.539977 7.921680 11.870663 8.765021 29 C 6.585692 8.989283 8.557560 12.909185 9.551821 30 C 5.872031 8.206542 7.956217 12.714922 9.086098 31 C 4.524479 6.840035 6.597474 11.468006 7.751223 32 H 6.774318 7.957645 7.052844 8.817775 7.121569 33 H 5.701593 7.617246 7.188102 11.214174 8.035757 34 H 2.487025 4.230354 3.210628 7.090603 3.800892 35 H 2.119610 4.263432 4.327904 9.794813 5.699087 36 H 3.490988 1.079658 2.207287 6.609305 2.937697 37 H 4.822160 2.755153 2.728326 4.586173 2.159834 38 H 6.860843 5.079867 4.649977 2.672742 3.404138 39 H 6.179311 5.874423 4.633319 2.675159 3.403461 40 H 3.774510 4.019700 2.683993 4.596739 2.149219 41 H 4.908747 7.154322 6.300319 9.778809 6.929023 42 H 7.651471 10.057410 9.635883 13.929376 10.624355 43 H 6.513393 8.760465 8.651377 13.601939 9.856088 44 H 3.364958 5.100234 4.956963 9.801726 6.065848 45 H 2.568502 3.917415 3.500303 8.041167 4.420147 46 H 2.772273 4.813596 4.207722 8.592623 5.106691 47 H 2.698932 4.504266 4.415916 9.460090 5.607685 48 H 3.440136 5.718221 5.414468 10.252811 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013335 9.053792 9.017379 7.926562 6.721315 27 C 8.694432 9.601434 9.366920 8.164331 7.084959 28 C 10.077659 10.985420 10.729319 9.507205 8.451358 29 C 10.826232 11.833642 11.705049 10.538856 9.401733 30 C 10.295036 11.402325 11.435763 10.363491 9.137742 31 C 8.936944 10.068062 10.160362 9.137825 7.880395 32 H 7.866712 8.298183 8.033231 7.295597 6.810044 33 H 9.035089 9.989338 10.047226 9.157445 8.112837 34 H 5.114264 5.997735 5.838531 4.730270 3.554179 35 H 6.792628 8.061669 8.388934 7.537090 6.164096 36 H 2.942398 4.260641 5.270331 5.276466 4.277079 37 H 1.084686 2.134244 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259327 9.051464 8.684885 7.429750 6.452045 42 H 11.904655 12.901152 12.745069 11.559514 10.443934 43 H 11.017385 12.176827 12.294168 11.268714 10.010355 44 H 7.000569 8.154993 8.480598 7.728966 6.503502 45 H 5.335895 6.428317 6.731713 6.032336 4.856125 46 H 6.466303 7.451891 7.321325 6.158939 4.928231 47 H 6.815230 7.969926 8.110021 7.133842 5.818983 48 H 7.846043 8.947724 8.940575 7.825813 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593571 5.534371 6.330499 7.105625 7.152859 33 H 3.019785 3.469975 3.845146 3.858328 3.447583 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754176 4.036322 4.995201 5.050246 4.094278 36 H 7.295970 8.321790 9.609460 10.027791 9.200211 37 H 8.305065 9.126353 10.494366 11.127880 10.472515 38 H 10.023831 10.615965 12.000494 12.818264 12.341278 39 H 8.158851 8.213229 9.504297 10.629251 10.594873 40 H 5.918608 6.168117 7.513245 8.512974 8.339951 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869081 3.379066 2.163223 1.083493 44 H 2.740181 3.975958 4.909024 4.966070 4.040694 45 H 3.460738 4.470276 5.690247 6.117327 5.424884 46 H 3.333221 3.681703 4.778962 5.486073 5.257823 47 H 4.013775 4.746851 5.674714 6.000381 5.437279 48 H 2.671087 3.207112 3.963382 4.282208 3.889816 31 32 33 34 35 31 C 0.000000 32 H 6.445919 0.000000 33 H 2.996488 4.159736 0.000000 34 H 4.437077 4.940144 4.869727 0.000000 35 H 2.818408 7.125875 4.747586 3.513630 0.000000 36 H 7.836490 8.765754 8.550630 5.269030 5.208830 37 H 9.093228 8.317926 9.210053 5.642266 6.802837 38 H 10.992910 9.038536 10.823479 7.017092 8.929195 39 H 9.444473 7.353268 9.433137 5.014695 8.076478 40 H 7.139847 6.469308 7.535049 2.781760 5.624276 41 H 3.366510 5.177416 4.032954 3.162784 4.519463 42 H 3.386875 7.870663 4.620470 6.928486 6.058364 43 H 2.134827 7.948886 3.989408 6.558163 4.566264 44 H 2.807685 5.157417 2.724679 3.622860 2.577271 45 H 4.108361 4.585925 3.808684 2.526593 3.065613 46 H 4.264094 7.361920 6.146351 2.675821 3.060785 47 H 4.441077 8.569706 6.762607 3.924970 2.517527 48 H 3.087271 7.838010 5.632249 3.766527 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338926 0.000000 38 H 4.728218 2.460337 0.000000 39 H 6.286955 4.955021 4.298850 0.000000 40 H 4.741852 4.295192 4.955271 2.475047 0.000000 41 H 8.230033 8.803055 10.088270 7.376107 5.490765 42 H 11.091918 12.211032 13.890083 11.609665 9.535649 43 H 9.704477 11.110608 13.083682 11.552936 9.254537 44 H 5.990878 6.998220 8.950589 8.256199 6.085190 45 H 4.823633 5.433660 7.239508 6.611038 4.565640 46 H 5.825024 6.905020 8.480402 6.379156 4.037515 47 H 5.396771 7.009154 8.906359 7.543277 5.144456 48 H 6.716264 8.127394 9.939375 8.087546 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962418 4.521254 0.000000 45 H 4.539028 7.172130 6.078907 1.773605 0.000000 46 H 3.520149 6.447666 6.092947 4.761686 4.400303 47 H 4.914607 6.921819 6.018956 4.921170 4.846925 48 H 3.562714 5.185052 4.589835 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5984843273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5560343977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000005 -0.000006 0.000009 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3056 2953. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2788 370. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000009 0.000000317 0.000000309 2 9 0.000000006 0.000000887 0.000000571 3 9 -0.000000165 0.000000921 0.000000123 4 8 -0.000000349 -0.000000109 0.000000133 5 7 0.000000908 0.000000002 0.000000623 6 7 0.000000026 -0.000000104 0.000000607 7 7 0.000000582 0.000000320 0.000000760 8 7 -0.000000132 0.000000309 -0.000000415 9 7 -0.000000431 -0.000001752 -0.000001354 10 6 0.000000262 -0.000000917 0.000000259 11 6 0.000000346 -0.000000278 0.000000827 12 6 0.000000229 -0.000000057 0.000000497 13 6 0.000000013 0.000000442 0.000000128 14 6 -0.000000026 0.000000464 0.000000082 15 6 -0.000000120 0.000000761 -0.000000124 16 6 0.000000496 -0.000000235 -0.000000197 17 6 -0.000000309 -0.000000271 -0.000000185 18 6 -0.000000118 -0.000000334 -0.000000259 19 6 0.000000513 -0.000002103 -0.000000189 20 6 0.000000009 -0.000000730 -0.000000291 21 6 0.000000094 -0.000001044 -0.000000516 22 6 -0.000000497 -0.000000927 -0.000000566 23 6 -0.000000371 -0.000001078 -0.000001209 24 6 -0.000000281 -0.000001072 -0.000001216 25 6 -0.000000276 -0.000000603 -0.000000492 26 6 -0.000000088 0.000000622 0.000000341 27 6 0.000000029 0.000000679 0.000000036 28 6 -0.000000189 0.000000962 0.000000250 29 6 0.000000075 0.000001114 0.000000479 30 6 0.000000127 0.000001174 0.000000541 31 6 0.000000190 0.000000819 0.000000427 32 1 0.000000378 -0.000000567 0.000000431 33 1 0.000000366 0.000000387 0.000000674 34 1 -0.000000061 0.000000003 -0.000000320 35 1 -0.000000118 0.000000666 0.000000223 36 1 -0.000000011 -0.000000276 -0.000000148 37 1 0.000000195 -0.000000840 -0.000000179 38 1 0.000000082 -0.000001396 -0.000000477 39 1 -0.000000224 -0.000001148 -0.000000925 40 1 -0.000000220 -0.000000548 -0.000000635 41 1 -0.000000183 0.000000516 -0.000000090 42 1 -0.000000072 0.000001315 0.000000526 43 1 0.000000072 0.000001298 0.000000746 44 1 0.000000124 0.000000290 0.000000684 45 1 0.000000314 -0.000000034 0.000000322 46 1 -0.000000403 0.000000580 -0.000000349 47 1 -0.000000454 0.000000696 -0.000000237 48 1 -0.000000350 0.000000881 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000779 RMS 0.000000144 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 DE= -2.41D-11 DEPred=-6.55D-12 R= 3.68D+00 Trust test= 3.68D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00244 0.00351 0.00401 0.00582 Eigenvalues --- 0.00767 0.00922 0.01067 0.01214 0.01340 Eigenvalues --- 0.01620 0.01818 0.01914 0.02009 0.02043 Eigenvalues --- 0.02096 0.02113 0.02160 0.02164 0.02178 Eigenvalues --- 0.02199 0.02203 0.02232 0.02253 0.02297 Eigenvalues --- 0.02316 0.02427 0.02546 0.02597 0.02691 Eigenvalues --- 0.02745 0.03090 0.03664 0.03895 0.04703 Eigenvalues --- 0.04848 0.05116 0.05233 0.05401 0.05616 Eigenvalues --- 0.05730 0.05971 0.06354 0.07037 0.07151 Eigenvalues --- 0.07713 0.07875 0.08483 0.08839 0.11046 Eigenvalues --- 0.11730 0.12623 0.14044 0.14445 0.14832 Eigenvalues --- 0.15127 0.15167 0.15579 0.15753 0.15855 Eigenvalues --- 0.15974 0.15981 0.16035 0.16317 0.16403 Eigenvalues --- 0.16989 0.17980 0.18271 0.19337 0.20373 Eigenvalues --- 0.20454 0.21572 0.21962 0.22088 0.22181 Eigenvalues --- 0.23035 0.23371 0.23807 0.24040 0.24284 Eigenvalues --- 0.24479 0.25096 0.25309 0.26913 0.27644 Eigenvalues --- 0.27935 0.28307 0.29492 0.30015 0.30510 Eigenvalues --- 0.31486 0.32813 0.33282 0.34103 0.34495 Eigenvalues --- 0.34579 0.34804 0.34905 0.35087 0.35346 Eigenvalues --- 0.35393 0.35484 0.35551 0.35604 0.35652 Eigenvalues --- 0.36012 0.36152 0.36659 0.36855 0.37150 Eigenvalues --- 0.38045 0.38956 0.39454 0.41412 0.41910 Eigenvalues --- 0.42647 0.43242 0.43674 0.44930 0.45764 Eigenvalues --- 0.46246 0.46446 0.46928 0.47566 0.48118 Eigenvalues --- 0.48607 0.49554 0.50433 0.51072 0.51162 Eigenvalues --- 0.52498 0.53130 0.53850 0.56001 0.59953 Eigenvalues --- 0.62781 0.66271 1.26909 Eigenvalue 1 is 6.02D-09 Eigenvector: D19 D18 D16 D56 D55 1 -0.22585 -0.21958 -0.19612 0.19453 0.19007 D15 D54 D76 D17 D27 1 -0.18985 0.18853 -0.17733 -0.16617 -0.15939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 114 113 112 111 110 RFO step: Lambda=-1.21002851D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14018 0.43792 0.17813 0.17316 0.07061 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.222763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988498 7.925182 6.666756 2 9 0 -2.032094 10.800151 2.837376 3 9 0 2.387640 9.510138 -0.021463 4 8 0 1.075921 8.398696 4.442608 5 7 0 1.120323 11.153823 5.092950 6 7 0 2.125780 10.890952 5.957517 7 7 0 2.739722 12.499705 4.489655 8 7 0 -0.505158 7.357795 6.483468 9 7 0 3.779312 4.284769 11.994622 10 6 0 3.068359 11.722575 5.555570 11 6 0 1.508203 12.107774 4.225954 12 6 0 -0.107258 10.392677 5.135210 13 6 0 -0.066054 9.168019 4.179964 14 6 0 -1.360491 8.308927 4.362930 15 6 0 -1.357667 7.090938 3.428098 16 6 0 -1.491111 7.853083 5.792522 17 6 0 -2.205358 7.240729 8.035382 18 6 0 -0.886385 7.012517 7.763410 19 6 0 2.993008 4.749999 11.280896 20 6 0 0.113072 6.438021 8.683202 21 6 0 -0.104026 6.415772 10.065688 22 6 0 0.834634 5.860880 10.920555 23 6 0 2.016606 5.324456 10.398237 24 6 0 2.249138 5.351204 9.019384 25 6 0 1.301611 5.904904 8.172553 26 6 0 0.048617 9.657474 2.738919 27 6 0 1.174554 9.344558 1.979864 28 6 0 1.292227 9.826366 0.686056 29 6 0 0.322372 10.622765 0.099414 30 6 0 -0.806477 10.941928 0.845701 31 6 0 -0.921985 10.458225 2.137358 32 1 0 4.026165 11.775232 6.052865 33 1 0 0.868652 12.478509 3.437733 34 1 0 0.945607 7.984820 5.312579 35 1 0 -2.220452 8.939502 4.125039 36 1 0 -2.753207 7.027951 8.941057 37 1 0 -1.004615 6.851819 10.484433 38 1 0 0.662293 5.848876 11.990681 39 1 0 3.167245 4.937579 8.618016 40 1 0 1.476113 5.923199 7.103260 41 1 0 1.956083 8.733260 2.410515 42 1 0 0.450901 10.982983 -0.913992 43 1 0 -1.596990 11.561103 0.438679 44 1 0 -0.943552 11.046097 4.882734 45 1 0 -0.223653 10.055657 6.165874 46 1 0 -0.469835 6.482153 3.610083 47 1 0 -2.246577 6.478262 3.596304 48 1 0 -1.352077 7.411003 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883063 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657311 4.243054 4.783706 0.000000 5 N 5.457416 3.892355 5.519512 2.831191 0.000000 6 N 5.954381 5.199177 6.141939 3.099757 1.351858 7 N 7.647126 5.328108 5.423252 4.425915 2.190393 8 N 2.553919 5.241692 7.437405 2.783594 4.357241 9 N 9.351044 12.652186 13.176780 9.014746 10.093919 10 C 7.234670 5.852697 6.038340 4.031956 2.081428 11 C 6.608472 4.021409 5.055855 3.740463 1.346164 12 C 4.090930 3.025073 5.796090 2.419829 1.445020 13 C 4.033542 2.886471 4.877463 1.401765 2.486855 14 C 2.846978 2.997426 5.891884 2.439367 3.844581 15 C 3.720817 3.816028 5.637315 2.943095 5.041745 16 C 1.735411 4.208416 7.182824 2.951205 4.266600 17 C 1.718989 6.302283 9.547701 5.001569 5.918645 18 C 2.540568 6.318594 8.806906 4.098763 5.320587 19 C 8.194541 11.539022 12.278791 7.984385 9.099813 20 C 3.987159 7.602868 9.506984 4.770111 6.011925 21 C 4.706510 8.671143 10.841315 6.078099 6.976838 22 C 6.080500 9.897086 11.638585 6.961503 7.877680 23 C 6.763046 10.175550 11.235112 6.767965 7.932900 24 C 6.292301 9.286398 9.952528 5.622323 7.096583 25 C 4.975338 7.971270 9.017708 4.492485 6.088347 26 C 5.258594 2.375871 3.621111 2.354237 2.988157 27 C 6.427487 3.624454 2.346125 2.639980 3.601068 28 C 7.596570 4.077689 1.341832 4.024514 4.605693 29 C 7.833824 3.615441 2.349018 4.937374 5.084698 30 C 6.909896 2.342864 3.606159 4.790532 4.668682 31 C 5.585895 1.356201 4.063619 3.680688 3.659290 32 H 8.025288 6.927673 6.686768 4.764227 3.122740 33 H 6.785056 3.404650 4.804642 4.206853 2.134918 34 H 4.161074 4.787423 5.732194 0.972175 3.181405 35 H 2.842370 2.270588 6.225240 3.355502 4.123208 36 H 2.456182 7.211409 10.626210 6.064421 6.843609 37 H 4.434248 8.667325 11.355522 6.574580 7.217387 38 H 6.781114 10.749783 12.675695 7.977849 8.713836 39 H 7.115221 9.737488 9.805951 5.812659 7.433550 40 H 4.912355 7.368171 8.028617 3.656133 5.614923 41 H 6.573999 4.512184 2.589266 2.239648 3.708514 42 H 8.868334 4.502383 2.591687 5.980164 6.046542 43 H 7.344737 2.553842 4.505050 5.759924 5.404804 44 H 4.135777 2.330000 6.124309 3.358677 2.077348 45 H 3.526212 3.860522 6.737921 2.721039 2.040442 46 H 4.215359 4.656483 5.524670 2.599153 5.152863 47 H 3.474436 4.393256 6.614868 3.929795 5.952884 48 H 4.613724 3.486335 4.916998 3.333111 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436401 6.398732 0.000000 9 N 9.100685 11.175440 7.627122 0.000000 10 C 1.319702 1.359452 5.716845 9.863458 0.000000 11 C 2.204624 1.319010 5.631367 11.256533 2.085748 12 C 2.431240 3.600223 3.344643 9.973140 3.468411 13 C 3.306407 4.366740 2.962407 9.985081 4.271134 14 C 4.622083 5.864336 2.476475 10.042617 5.717526 15 C 5.742166 6.868061 3.183280 10.375378 6.750400 16 C 4.726286 6.417828 1.301853 8.886860 5.984805 17 C 6.033275 8.042563 2.304955 7.760770 7.351768 18 C 5.232270 7.346793 1.379421 6.863855 6.534463 19 C 8.173234 10.307428 6.484835 1.159361 9.022298 20 C 5.595440 7.824905 2.463132 5.389185 6.814860 21 C 6.471193 8.728877 3.725670 4.831385 7.652931 22 C 7.183344 9.437152 4.870681 3.508401 8.254215 23 C 7.121642 9.323006 5.081257 2.595483 8.092808 24 C 6.330802 8.477039 4.247755 3.511519 7.298185 25 C 5.517818 7.689168 2.868504 4.834465 6.619312 26 C 4.024357 4.287821 4.429090 11.333671 4.617035 27 C 4.372401 4.324784 5.201068 11.518750 4.693307 28 C 5.442100 4.869225 6.552436 12.836610 5.519277 29 C 6.135274 5.351701 7.218101 13.914619 6.206421 30 C 5.893335 5.317951 6.687393 13.771190 6.148710 31 C 4.906092 4.807186 5.354912 12.545095 5.404220 32 H 2.098215 2.150214 6.342874 9.564123 1.080494 33 H 3.232649 2.146600 6.114374 12.199577 3.145692 34 H 3.202242 4.927498 1.966943 8.146777 4.305337 35 H 5.104495 6.116479 3.317562 10.935907 6.145196 36 H 6.901363 8.940210 3.346979 7.715123 8.209242 37 H 6.826927 9.047433 4.063642 5.635279 8.037853 38 H 7.997712 10.237902 5.828308 3.487442 9.038814 39 H 6.603450 8.626233 4.888792 3.493173 7.444765 40 H 5.139394 7.188747 2.523420 5.649301 6.209940 41 H 4.155196 4.372988 4.953641 10.722330 4.479345 42 H 7.073283 6.061233 8.293278 14.919005 7.018071 43 H 6.690717 6.008199 7.443075 14.676154 6.926336 44 H 3.255769 3.979196 4.044516 10.890361 4.123805 45 H 2.502192 4.191023 2.731038 9.126948 3.740111 46 H 5.628958 6.876470 3.004054 9.653199 6.615569 47 H 6.645650 7.868865 3.484514 10.566670 7.719462 48 H 6.080904 6.860946 4.186627 11.334614 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335050 1.553699 0.000000 14 C 4.762290 2.551279 1.564316 0.000000 15 C 5.832532 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965915 2.521941 1.506184 2.487805 17 C 7.210437 4.769465 4.811997 3.916854 4.687012 18 C 6.649007 4.352007 4.261481 3.669976 4.361558 19 C 10.301151 8.900615 8.905055 8.914998 9.277651 20 C 7.345716 5.317528 5.269167 4.933196 5.495952 21 C 8.312681 6.334462 6.497542 6.138745 6.788598 22 C 9.181234 7.409087 7.562008 7.335800 7.902919 23 C 9.185257 7.609016 7.601142 7.532382 7.942859 24 C 8.317283 6.786447 6.583933 6.592428 6.877368 25 C 7.354857 5.599150 5.334716 5.232528 5.566713 26 C 3.216464 2.511381 1.526214 2.538026 3.006610 27 C 3.576535 3.563398 2.531939 3.630150 3.686235 28 C 4.216912 4.698323 3.806014 4.781102 4.692899 29 C 4.543103 5.059325 4.349489 5.134535 5.135803 30 C 4.259466 4.380693 3.848675 4.428378 4.669338 31 C 3.604034 3.107280 2.563101 3.124890 3.632416 32 H 3.128629 4.454069 5.201112 6.624743 7.603792 33 H 1.080631 2.860860 3.519080 4.817726 5.829452 34 H 4.300699 2.633963 1.925158 2.514949 3.107308 35 H 4.893976 2.756402 2.167180 1.092588 2.155763 36 H 8.136118 5.727732 5.871004 4.953767 5.687198 37 H 8.550314 6.477431 6.781740 6.302587 7.069206 38 H 10.009014 8.260498 8.517893 8.265960 8.884862 39 H 8.570550 7.253304 6.931605 7.069098 7.214363 40 H 6.821209 5.133861 4.631716 4.609494 4.785472 41 H 3.857947 3.799342 2.721948 3.871905 3.835835 42 H 5.366758 6.103511 5.432286 6.186891 6.105136 43 H 4.927933 5.063785 4.697641 5.102189 5.382962 44 H 2.751294 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180957 2.755735 4.191773 46 H 5.994960 4.213036 2.775190 2.167291 1.091779 47 H 6.796045 4.718852 3.511429 2.173522 1.092624 48 H 5.799534 4.243881 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474780 4.229831 0.000000 21 C 4.716971 3.036164 2.503732 3.720639 1.399606 22 C 5.972829 4.412454 3.775677 2.454075 2.420639 23 C 6.317487 5.203860 4.268398 1.436124 2.793710 24 C 5.537282 4.937722 3.764165 2.455449 2.420117 25 C 4.154425 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242882 5.754610 10.281932 6.760439 27 C 4.885349 7.247013 6.567746 10.532139 7.383051 28 C 6.141402 8.539977 7.921681 11.870670 8.765023 29 C 6.585693 8.989281 8.557560 12.909192 9.551822 30 C 5.872030 8.206538 7.956215 12.714928 9.086098 31 C 4.524477 6.840030 6.597471 11.468012 7.751222 32 H 6.774317 7.957635 7.052841 8.817802 7.121572 33 H 5.701586 7.617234 7.188095 11.214186 8.035754 34 H 2.487026 4.230356 3.210630 7.090609 3.800895 35 H 2.119610 4.263430 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822161 2.755156 2.728326 4.586174 2.159835 38 H 6.860843 5.079869 4.649977 2.672743 3.404138 39 H 6.179309 5.874421 4.633319 2.675159 3.403461 40 H 3.774508 4.019697 2.683992 4.596740 2.149218 41 H 4.908750 7.154325 6.300323 9.778817 6.929027 42 H 7.651472 10.057409 9.635883 13.929383 10.624356 43 H 6.513391 8.760459 8.651375 13.601945 9.856086 44 H 3.364948 5.100213 4.956948 9.801727 6.065837 45 H 2.568497 3.917401 3.500291 8.041167 4.420137 46 H 2.772272 4.813600 4.207722 8.592615 5.106688 47 H 2.698932 4.504272 4.415917 9.460080 5.607682 48 H 3.440136 5.718225 5.414469 10.252806 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013331 9.053790 9.017382 7.926569 6.721321 27 C 8.694430 9.601433 9.366924 8.164340 7.084967 28 C 10.077657 10.985419 10.729323 9.507213 8.451366 29 C 10.826229 11.833641 11.705053 10.538864 9.401740 30 C 10.295033 11.402324 11.435766 10.363497 9.137747 31 C 8.936940 10.068060 10.160365 9.137831 7.880399 32 H 7.866704 8.298183 8.033249 7.295629 6.810068 33 H 9.035080 9.989334 10.047233 9.157458 8.112845 34 H 5.114263 5.997736 5.838535 4.730278 3.554187 35 H 6.792627 8.061669 8.388935 7.537090 6.164096 36 H 2.942400 4.260642 5.270330 5.276464 4.277077 37 H 1.084686 2.134244 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259326 9.051464 8.684890 7.429760 6.452055 42 H 11.904652 12.901151 12.745073 11.559522 10.443941 43 H 11.017381 12.176825 12.294171 11.268720 10.010359 44 H 7.000552 8.154980 8.480595 7.728968 6.503502 45 H 5.335880 6.428306 6.731710 6.032337 4.856124 46 H 6.466302 7.451887 7.321317 6.158928 4.928222 47 H 6.815230 7.969924 8.110012 7.133829 5.818972 48 H 7.846043 8.947722 8.940570 7.825806 6.543753 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393474 1.384085 32 H 5.593571 5.534365 6.330492 7.105621 7.152858 33 H 3.019775 3.469958 3.845127 3.858314 3.447574 34 H 3.197825 3.606701 4.991608 5.875735 5.636248 35 H 2.754176 4.036324 4.995202 5.050246 4.094276 36 H 7.295967 8.321790 9.609460 10.027789 9.200205 37 H 8.305058 9.126347 10.494360 11.127873 10.472507 38 H 10.023828 10.615963 12.000491 12.818261 12.341275 39 H 8.158863 8.213242 9.504311 10.629263 10.594884 40 H 5.918617 6.168130 7.513257 8.512985 8.339959 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740186 3.975960 4.909028 4.966077 4.040703 45 H 3.460737 4.470271 5.690243 6.117328 5.424888 46 H 3.333223 3.681710 4.778970 5.486078 5.257825 47 H 4.013777 4.746858 5.674722 6.000387 5.437281 48 H 2.671090 3.207120 3.963391 4.282214 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996482 4.159736 0.000000 34 H 4.437077 4.940150 4.869724 0.000000 35 H 2.818406 7.125875 4.747581 3.513631 0.000000 36 H 7.836484 8.765741 8.550616 5.269031 5.208828 37 H 9.093220 8.317904 9.210035 5.642263 6.802836 38 H 10.992907 9.038528 10.823472 7.017092 8.929195 39 H 9.444483 7.353315 9.433159 5.014705 8.076479 40 H 7.139854 6.469342 7.535064 2.781773 5.624276 41 H 3.366510 5.177407 4.032936 3.162783 4.519466 42 H 3.386875 7.870659 4.620457 6.928485 6.058364 43 H 2.134827 7.948887 3.989405 6.558163 4.566262 44 H 2.807694 5.157415 2.724686 3.622859 2.577270 45 H 4.108366 4.585920 3.808687 2.526588 3.065619 46 H 4.264094 7.361921 6.146343 2.675814 3.060784 47 H 4.441077 8.569707 6.762600 3.924966 2.517527 48 H 3.087272 7.838012 5.632242 3.766523 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728220 2.460338 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741849 4.295192 4.955271 2.475047 0.000000 41 H 8.230035 8.803050 10.088268 7.376122 5.490781 42 H 11.091915 12.211025 13.890080 11.609678 9.535660 43 H 9.704470 11.110600 13.083679 11.552947 9.254544 44 H 5.990855 6.998195 8.950574 8.256209 6.085196 45 H 4.823618 5.433639 7.239495 6.611045 4.565644 46 H 5.825030 6.905022 8.480400 6.379143 4.037503 47 H 5.396779 7.009161 8.906359 7.543260 5.144440 48 H 6.716268 8.127397 9.939375 8.087537 5.699654 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962425 4.521265 0.000000 45 H 4.539020 7.172131 6.078913 1.773605 0.000000 46 H 3.520159 6.447672 6.092948 4.761684 4.400296 47 H 4.914617 6.921825 6.018956 4.921168 4.846923 48 H 3.562723 5.185059 4.589836 4.430096 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988648607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564149043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000001 0.000006 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 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 -0.000000085 0.000000237 0.000000199 2 9 0.000000103 0.000000963 0.000000666 3 9 -0.000000262 0.000000901 0.000000186 4 8 -0.000000163 0.000000067 0.000000090 5 7 0.000000695 -0.000000011 0.000000558 6 7 0.000000147 -0.000000238 0.000000255 7 7 0.000000617 -0.000000077 0.000000672 8 7 0.000000089 0.000000132 -0.000000129 9 7 -0.000000288 -0.000001842 -0.000001093 10 6 0.000000504 -0.000000308 0.000000566 11 6 0.000000327 -0.000000031 0.000000886 12 6 0.000000302 0.000000347 0.000000511 13 6 0.000000026 -0.000000071 0.000000216 14 6 -0.000000198 0.000000477 -0.000000063 15 6 -0.000000348 0.000000639 -0.000000235 16 6 0.000000000 0.000000134 -0.000000106 17 6 -0.000000187 -0.000000215 -0.000000084 18 6 -0.000000166 -0.000000458 -0.000000526 19 6 -0.000000148 -0.000001562 -0.000001095 20 6 -0.000000195 -0.000000658 -0.000000277 21 6 0.000000060 -0.000000987 -0.000000216 22 6 -0.000000076 -0.000001307 -0.000000602 23 6 -0.000000186 -0.000001245 -0.000000681 24 6 -0.000000123 -0.000001094 -0.000000722 25 6 -0.000000074 -0.000000786 -0.000000706 26 6 -0.000000132 0.000000798 0.000000177 27 6 -0.000000037 0.000000684 0.000000022 28 6 -0.000000066 0.000000909 0.000000077 29 6 -0.000000034 0.000001167 0.000000588 30 6 0.000000143 0.000001183 0.000000530 31 6 0.000000156 0.000000815 0.000000308 32 1 0.000000492 -0.000000653 0.000000440 33 1 0.000000384 0.000000349 0.000000819 34 1 -0.000000133 -0.000000022 -0.000000160 35 1 0.000000014 0.000000546 0.000000283 36 1 0.000000051 -0.000000290 -0.000000237 37 1 0.000000131 -0.000000915 -0.000000268 38 1 0.000000023 -0.000001410 -0.000000644 39 1 -0.000000242 -0.000001023 -0.000000962 40 1 -0.000000215 -0.000000485 -0.000000656 41 1 -0.000000163 0.000000422 -0.000000054 42 1 -0.000000058 0.000001310 0.000000523 43 1 0.000000096 0.000001318 0.000000781 44 1 0.000000122 0.000000208 0.000000611 45 1 0.000000128 -0.000000041 0.000000362 46 1 -0.000000334 0.000000487 -0.000000376 47 1 -0.000000351 0.000000763 -0.000000289 48 1 -0.000000343 0.000000876 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000077 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 DE= -2.73D-11 DEPred=-2.22D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00220 0.00314 0.00447 0.00604 Eigenvalues --- 0.00664 0.00856 0.01060 0.01198 0.01478 Eigenvalues --- 0.01641 0.01820 0.01874 0.01997 0.02009 Eigenvalues --- 0.02073 0.02131 0.02138 0.02162 0.02190 Eigenvalues --- 0.02198 0.02208 0.02221 0.02245 0.02266 Eigenvalues --- 0.02305 0.02327 0.02451 0.02605 0.02728 Eigenvalues --- 0.02833 0.03255 0.04058 0.04258 0.04597 Eigenvalues --- 0.04805 0.05001 0.05383 0.05426 0.05533 Eigenvalues --- 0.05633 0.05773 0.06253 0.06553 0.07027 Eigenvalues --- 0.07758 0.08238 0.08505 0.08738 0.10823 Eigenvalues --- 0.11781 0.12403 0.13547 0.14333 0.14500 Eigenvalues --- 0.15017 0.15328 0.15582 0.15636 0.15784 Eigenvalues --- 0.15937 0.15978 0.15990 0.16075 0.16319 Eigenvalues --- 0.16646 0.17508 0.18569 0.18974 0.19660 Eigenvalues --- 0.20804 0.21666 0.21993 0.22025 0.22424 Eigenvalues --- 0.22922 0.23280 0.23837 0.23951 0.24251 Eigenvalues --- 0.24854 0.25068 0.25422 0.27278 0.27853 Eigenvalues --- 0.28097 0.28435 0.29906 0.30481 0.31422 Eigenvalues --- 0.31803 0.32884 0.33313 0.33992 0.34249 Eigenvalues --- 0.34546 0.34603 0.34841 0.35173 0.35346 Eigenvalues --- 0.35472 0.35483 0.35584 0.35645 0.35697 Eigenvalues --- 0.35946 0.36102 0.36195 0.36857 0.37864 Eigenvalues --- 0.38308 0.39299 0.39730 0.41232 0.41862 Eigenvalues --- 0.42244 0.43132 0.43514 0.43975 0.44883 Eigenvalues --- 0.45583 0.46580 0.46756 0.47206 0.47879 Eigenvalues --- 0.48154 0.48625 0.49653 0.50594 0.51031 Eigenvalues --- 0.51811 0.53318 0.54171 0.55866 0.59563 Eigenvalues --- 0.62768 0.66663 1.27128 Eigenvalue 1 is 2.02D-08 Eigenvector: D36 D37 D7 D38 D33 1 0.27614 0.27180 0.24857 0.24711 0.23848 D34 D30 D31 D35 D6 1 0.23413 0.22779 0.22345 0.20944 0.19925 En-DIIS/RFO-DIIS IScMMF= 0 using points: 115 114 113 112 111 RFO step: Lambda=-3.11518058D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.07838 0.13640 0.46319 0.14610 0.17593 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.344041D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925184 6.666759 2 9 0 -2.032100 10.800143 2.837368 3 9 0 2.387648 9.510147 -0.021457 4 8 0 1.075913 8.398690 4.442607 5 7 0 1.120323 11.153815 5.092954 6 7 0 2.125772 10.890938 5.957528 7 7 0 2.739736 12.499686 4.489671 8 7 0 -0.505162 7.357793 6.483466 9 7 0 3.779326 4.284788 11.994616 10 6 0 3.068360 11.722555 5.555589 11 6 0 1.508216 12.107763 4.225961 12 6 0 -0.107264 10.392677 5.135204 13 6 0 -0.066060 9.168016 4.179962 14 6 0 -1.360499 8.308925 4.362928 15 6 0 -1.357677 7.090937 3.428094 16 6 0 -1.491117 7.853080 5.792521 17 6 0 -2.205359 7.240730 8.035383 18 6 0 -0.886388 7.012515 7.763409 19 6 0 2.993020 4.750016 11.280891 20 6 0 0.113072 6.438021 8.683200 21 6 0 -0.104024 6.415773 10.065687 22 6 0 0.834639 5.860885 10.920553 23 6 0 2.016613 5.324466 10.398233 24 6 0 2.249144 5.351213 9.019380 25 6 0 1.301614 5.904909 8.172550 26 6 0 0.048614 9.657472 2.738916 27 6 0 1.174555 9.344561 1.979865 28 6 0 1.292232 9.826373 0.686059 29 6 0 0.322378 10.622772 0.099415 30 6 0 -0.806475 10.941930 0.845698 31 6 0 -0.921987 10.458222 2.137354 32 1 0 4.026162 11.775206 6.052892 33 1 0 0.868673 12.478502 3.437734 34 1 0 0.945599 7.984819 5.312579 35 1 0 -2.220460 8.939500 4.125040 36 1 0 -2.753206 7.027955 8.941061 37 1 0 -1.004613 6.851816 10.484433 38 1 0 0.662300 5.848882 11.990679 39 1 0 3.167253 4.937593 8.618011 40 1 0 1.476116 5.923204 7.103257 41 1 0 1.956082 8.733262 2.410517 42 1 0 0.450908 10.982992 -0.913990 43 1 0 -1.596989 11.561103 0.438675 44 1 0 -0.943552 11.046100 4.882717 45 1 0 -0.223673 10.055660 6.165869 46 1 0 -0.469846 6.482151 3.610077 47 1 0 -2.246587 6.478263 3.596300 48 1 0 -1.352087 7.411003 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883066 0.000000 3 F 8.726243 5.419515 0.000000 4 O 4.657309 4.243055 4.783707 0.000000 5 N 5.457413 3.892367 5.519506 2.831189 0.000000 6 N 5.954368 5.199187 6.141940 3.099756 1.351858 7 N 7.647123 5.328130 5.423244 4.425911 2.190393 8 N 2.553919 5.241693 7.437405 2.783589 4.357236 9 N 9.351044 12.652182 13.176765 9.014736 10.093897 10 C 7.234659 5.852714 6.038340 4.031953 2.081428 11 C 6.608474 4.021430 5.055845 3.740460 1.346163 12 C 4.090930 3.025075 5.796085 2.419831 1.445021 13 C 4.033541 2.886471 4.877464 1.401765 2.486857 14 C 2.846978 2.997424 5.891890 2.439367 3.844583 15 C 3.720821 3.816021 5.637325 2.943096 5.041747 16 C 1.735412 4.208417 7.182828 2.951203 4.266598 17 C 1.718988 6.302286 9.547703 5.001565 5.918639 18 C 2.540568 6.318597 8.806906 4.098759 5.320581 19 C 8.194541 11.539019 12.278778 7.984375 9.099791 20 C 3.987160 7.602870 9.506982 4.770106 6.011916 21 C 4.706511 8.671147 10.841312 6.078095 6.976829 22 C 6.080501 9.897088 11.638579 6.961498 7.877667 23 C 6.763047 10.175549 11.235102 6.767958 7.932883 24 C 6.292303 9.286397 9.952519 5.622316 7.096565 25 C 4.975340 7.971270 9.017703 4.492478 6.088333 26 C 5.258597 2.375870 3.621111 2.354238 2.988159 27 C 6.427491 3.624454 2.346125 2.639981 3.601064 28 C 7.596576 4.077689 1.341832 4.024515 4.605689 29 C 7.833831 3.615441 2.349018 4.937375 5.084698 30 C 6.909902 2.342863 3.606159 4.790533 4.668686 31 C 5.585900 1.356201 4.063618 3.680688 3.659296 32 H 8.025273 6.927689 6.686772 4.764225 3.122740 33 H 6.785064 3.404675 4.804624 4.206849 2.134918 34 H 4.161070 4.787423 5.732196 0.972174 3.181399 35 H 2.842369 2.270589 6.225250 3.355503 4.123213 36 H 2.456183 7.211413 10.626212 6.064417 6.843601 37 H 4.434249 8.667331 11.355522 6.574578 7.217382 38 H 6.781114 10.749786 12.675689 7.977844 8.713823 39 H 7.115223 9.737485 9.805939 5.812650 7.433530 40 H 4.912358 7.368170 8.028611 3.656125 5.614908 41 H 6.574002 4.512183 2.589265 2.239649 3.708508 42 H 8.868342 4.502383 2.591688 5.980165 6.046542 43 H 7.344743 2.553842 4.505050 5.759925 5.404811 44 H 4.135787 2.329997 6.124293 3.358677 2.077350 45 H 3.526201 3.860516 6.737921 2.721048 2.040445 46 H 4.215362 4.656477 5.524678 2.599154 5.152863 47 H 3.474441 4.393249 6.614879 3.929795 5.952886 48 H 4.613728 3.486326 4.917011 3.333113 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436388 6.398723 0.000000 9 N 9.100653 11.175397 7.627121 0.000000 10 C 1.319702 1.359452 5.716831 9.863413 0.000000 11 C 2.204624 1.319010 5.631362 11.256504 2.085748 12 C 2.431240 3.600224 3.344645 9.973134 3.468412 13 C 3.306408 4.366743 2.962406 9.985075 4.271136 14 C 4.622080 5.864339 2.476476 10.042616 5.717526 15 C 5.742164 6.868064 3.183282 10.375382 6.750401 16 C 4.726276 6.417825 1.301852 8.886858 5.984797 17 C 6.033257 8.042553 2.304956 7.760771 7.351751 18 C 5.232253 7.346780 1.379421 6.863854 6.534445 19 C 8.173202 10.307387 6.484834 1.159361 9.022253 20 C 5.595419 7.824886 2.463133 5.389184 6.814835 21 C 6.471172 8.728857 3.725671 4.831384 7.652904 22 C 7.183319 9.437125 4.870682 3.508401 8.254182 23 C 7.121614 9.322972 5.081257 2.595482 8.092769 24 C 6.330774 8.477005 4.247755 3.511517 7.298147 25 C 5.517793 7.689141 2.868505 4.834463 6.619281 26 C 4.024362 4.287827 4.429090 11.333663 4.617042 27 C 4.372402 4.324781 5.201069 11.518740 4.693309 28 C 5.442102 4.869223 6.552438 12.836598 5.519280 29 C 6.135278 5.351707 7.218103 13.914608 6.206430 30 C 5.893342 5.317965 6.687395 13.771183 6.148722 31 C 4.906099 4.807202 5.354913 12.545088 5.404233 32 H 2.098215 2.150214 6.342857 9.564067 1.080494 33 H 3.232649 2.146601 6.114374 12.199552 3.145693 34 H 3.202233 4.927488 1.966938 8.146769 4.305326 35 H 5.104494 6.116489 3.317562 10.935904 6.145200 36 H 6.901343 8.940198 3.346979 7.715124 8.209221 37 H 6.826909 9.047418 4.063644 5.635278 8.037830 38 H 7.997687 10.237874 5.828309 3.487443 9.038780 39 H 6.603421 8.626194 4.888792 3.493171 7.444724 40 H 5.139370 7.188720 2.523420 5.649299 6.209910 41 H 4.155195 4.372979 4.953641 10.722317 4.479342 42 H 7.073288 6.061241 8.293280 14.918994 7.018080 43 H 6.690726 6.008219 7.443077 14.676147 6.926352 44 H 3.255771 3.979197 4.044526 10.890363 4.123807 45 H 2.502196 4.191026 2.731042 9.126952 3.740115 46 H 5.628957 6.876469 3.004057 9.653204 6.615568 47 H 6.645647 7.868868 3.484518 10.566678 7.719461 48 H 6.080905 6.860952 4.186629 11.334618 6.941934 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335053 1.553699 0.000000 14 C 4.762296 2.551281 1.564317 0.000000 15 C 5.832536 3.921637 2.558873 1.535388 0.000000 16 C 5.436215 2.965917 2.521941 1.506184 2.487806 17 C 7.210434 4.769466 4.811996 3.916855 4.687015 18 C 6.649001 4.352009 4.261480 3.669976 4.361561 19 C 10.301123 8.900609 8.905048 8.914997 9.277655 20 C 7.345705 5.317530 5.269166 4.933198 5.495956 21 C 8.312670 6.334464 6.497542 6.138747 6.788603 22 C 9.181218 7.409087 7.562006 7.335801 7.902924 23 C 9.185235 7.609013 7.601138 7.532382 7.942864 24 C 8.317260 6.786445 6.583928 6.592429 6.877373 25 C 7.354839 5.599149 5.334713 5.232529 5.566718 26 C 3.216468 2.511378 1.526214 2.538029 3.006613 27 C 3.576529 3.563393 2.531940 3.630156 3.686242 28 C 4.216906 4.698317 3.806015 4.781109 4.692908 29 C 4.543104 5.059319 4.349490 5.134541 5.135810 30 C 4.259476 4.380689 3.848675 4.428382 4.669340 31 C 3.604047 3.107278 2.563102 3.124893 3.632416 32 H 3.128629 4.454070 5.201114 6.624741 7.603792 33 H 1.080631 2.860861 3.519083 4.817735 5.829458 34 H 4.300692 2.633963 1.925157 2.514950 3.107312 35 H 4.893987 2.756403 2.167182 1.092588 2.155762 36 H 8.136114 5.727732 5.871003 4.953768 5.687202 37 H 8.550309 6.477436 6.781742 6.302590 7.069211 38 H 10.008997 8.260499 8.517891 8.265961 8.884867 39 H 8.570522 7.253299 6.931599 7.069098 7.214369 40 H 6.821190 5.133859 4.631713 4.609496 4.785478 41 H 3.857937 3.799339 2.721949 3.871910 3.835843 42 H 5.366759 6.103505 5.432286 6.186897 6.105142 43 H 4.927948 5.063782 4.697642 5.102191 5.382962 44 H 2.751296 1.090912 2.188849 2.817118 4.234470 45 H 3.312674 1.090596 2.180959 2.755731 4.191772 46 H 5.994961 4.213038 2.775190 2.167291 1.091779 47 H 6.796050 4.718853 3.511429 2.173521 1.092623 48 H 5.799540 4.243880 2.822653 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736840 6.615144 5.704506 0.000000 20 C 3.596087 2.537545 1.474781 4.229830 0.000000 21 C 4.716972 3.036165 2.503734 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454075 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793709 24 C 5.537283 4.937724 3.764166 2.455448 2.420117 25 C 4.154426 3.755275 2.486270 3.722421 1.399143 26 C 3.866665 6.242884 5.754611 10.281925 6.760438 27 C 4.885352 7.247015 6.567747 10.532129 7.383049 28 C 6.141406 8.539980 7.921683 11.870659 8.765022 29 C 6.585697 8.989285 8.557562 12.909183 9.551822 30 C 5.872034 8.206542 7.956218 12.714921 9.086099 31 C 4.524480 6.840033 6.597473 11.468006 7.751224 32 H 6.774306 7.957613 7.052818 8.817747 7.121540 33 H 5.701592 7.617237 7.188095 11.214163 8.035748 34 H 2.487023 4.230351 3.210625 7.090601 3.800890 35 H 2.119609 4.263430 4.327903 9.794813 5.699087 36 H 3.490989 1.079658 2.207287 6.609306 2.937698 37 H 4.822163 2.755157 2.728329 4.586173 2.159835 38 H 6.860844 5.079870 4.649978 2.672745 3.404138 39 H 6.179309 5.874424 4.633319 2.675158 3.403462 40 H 3.774509 4.019700 2.683993 4.596737 2.149219 41 H 4.908753 7.154325 6.300322 9.778805 6.929024 42 H 7.651477 10.057413 9.635885 13.929373 10.624356 43 H 6.513395 8.760463 8.651377 13.601939 9.856088 44 H 3.364958 5.100225 4.956960 9.801729 6.065848 45 H 2.568494 3.917397 3.500294 8.041171 4.420144 46 H 2.772274 4.813604 4.207726 8.592620 5.106693 47 H 2.698935 4.504278 4.415922 9.460088 5.607688 48 H 3.440138 5.718228 5.414471 10.252809 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786655 2.423850 1.398579 0.000000 25 C 2.412627 2.787745 2.408693 1.386186 0.000000 26 C 8.013332 9.053789 9.017377 7.926564 6.721318 27 C 8.694428 9.601429 9.366918 8.164333 7.084963 28 C 10.077656 10.985415 10.729316 9.507206 8.451362 29 C 10.826230 11.833639 11.705047 10.538858 9.401736 30 C 10.295035 11.402323 11.435762 10.363493 9.137745 31 C 8.936942 10.068060 10.160361 9.137827 7.880397 32 H 7.866670 8.298141 8.033202 7.295583 6.810030 33 H 9.035075 9.989324 10.047215 9.157440 8.112832 34 H 5.114260 5.997731 5.838529 4.730272 3.554181 35 H 6.792628 8.061669 8.388934 7.537090 6.164097 36 H 2.942400 4.260642 5.270332 5.276467 4.277079 37 H 1.084686 2.134243 3.386448 3.871062 3.400017 38 H 2.148072 1.083981 2.155240 3.405050 3.871688 39 H 3.870663 3.405181 2.154724 1.084022 2.148196 40 H 3.393444 3.871321 3.392269 2.143892 1.083593 41 H 8.259324 9.051459 8.684881 7.429752 6.452049 42 H 11.904652 12.901148 12.745067 11.559516 10.443938 43 H 11.017383 12.176825 12.294168 11.268716 10.010358 44 H 7.000565 8.154991 8.480600 7.728973 6.503508 45 H 5.335886 6.428311 6.731715 6.032344 4.856131 46 H 6.466308 7.451893 7.321323 6.158935 4.928229 47 H 6.815237 7.969931 8.110020 7.133838 5.818981 48 H 7.846047 8.947727 8.940575 7.825811 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593578 5.534369 6.330499 7.105632 7.152873 33 H 3.019777 3.469947 3.845114 3.858309 3.447582 34 H 3.197826 3.606703 4.991609 5.875737 5.636249 35 H 2.754182 4.036332 4.995212 5.050256 4.094284 36 H 7.295968 8.321792 9.609463 10.027793 9.200210 37 H 8.305060 9.126348 10.494362 11.127876 10.472512 38 H 10.023826 10.615959 12.000487 12.818258 12.341274 39 H 8.158856 8.213233 9.504301 10.629255 10.594877 40 H 5.918614 6.168125 7.513253 8.512981 8.339956 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740176 3.975948 4.909013 4.966062 4.040689 45 H 3.460736 4.470272 5.690242 6.117323 5.424882 46 H 3.333224 3.681716 4.778977 5.486083 5.257826 47 H 4.013780 4.746866 5.674732 6.000395 5.437284 48 H 2.671093 3.207130 3.963402 4.282223 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445933 0.000000 33 H 2.996495 4.159736 0.000000 34 H 4.437078 4.940138 4.869717 0.000000 35 H 2.818412 7.125878 4.747596 3.513630 0.000000 36 H 7.836487 8.765714 8.550619 5.269026 5.208827 37 H 9.093224 8.317874 9.210036 5.642260 6.802837 38 H 10.992907 9.038485 10.823462 7.017087 8.929194 39 H 9.444477 7.353266 9.433135 5.014699 8.076478 40 H 7.139852 6.469307 7.535049 2.781767 5.624277 41 H 3.366510 5.177407 4.032921 3.162785 4.519472 42 H 3.386875 7.870672 4.620452 6.928486 6.058373 43 H 2.134827 7.948905 3.989420 6.558164 4.566268 44 H 2.807683 5.157418 2.724686 3.622860 2.577273 45 H 4.108361 4.585924 3.808687 2.526595 3.065609 46 H 4.264093 7.361920 6.146345 2.675819 3.060784 47 H 4.441077 8.569705 6.762608 3.924969 2.517526 48 H 3.087270 7.838016 5.632248 3.766527 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338931 0.000000 38 H 4.728220 2.460336 0.000000 39 H 6.286956 4.955022 4.298852 0.000000 40 H 4.741852 4.295194 4.955271 2.475046 0.000000 41 H 8.230035 8.803050 10.088262 7.376112 5.490774 42 H 11.091920 12.211028 13.890077 11.609669 9.535656 43 H 9.704475 11.110606 13.083679 11.552940 9.254541 44 H 5.990867 6.998212 8.950584 8.256209 6.085199 45 H 4.823612 5.433644 7.239499 6.611051 4.565651 46 H 5.825035 6.905027 8.480405 6.379150 4.037511 47 H 5.396786 7.009167 8.906366 7.543270 5.144450 48 H 6.716273 8.127402 9.939379 8.087542 5.699660 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457451 5.962409 4.521252 0.000000 45 H 4.539024 7.172126 6.078906 1.773605 0.000000 46 H 3.520167 6.447677 6.092946 4.761685 4.400300 47 H 4.914625 6.921833 6.018957 4.921169 4.846921 48 H 3.562734 5.185067 4.589835 4.430092 4.751003 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989622926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565123491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2281 254. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 3410 3308. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 0.000000074 0.000000059 -0.000000034 2 9 0.000000040 0.000001037 0.000000715 3 9 -0.000000228 0.000000988 0.000000134 4 8 -0.000000333 0.000000504 -0.000000230 5 7 0.000000056 -0.000000425 0.000000844 6 7 0.000000150 -0.000000375 0.000000530 7 7 0.000000297 0.000000138 0.000000778 8 7 -0.000000005 -0.000000229 0.000000083 9 7 -0.000000005 -0.000001824 -0.000000946 10 6 0.000000424 -0.000000426 0.000000239 11 6 0.000000504 -0.000000021 0.000000528 12 6 0.000000301 0.000000146 0.000000419 13 6 0.000000107 0.000000366 0.000000204 14 6 0.000000206 0.000000591 -0.000000039 15 6 -0.000000212 0.000000572 -0.000000227 16 6 -0.000000266 0.000000427 -0.000000304 17 6 0.000000283 -0.000000300 -0.000000175 18 6 0.000000017 -0.000000311 0.000000064 19 6 -0.000000406 -0.000001876 -0.000000860 20 6 -0.000000067 -0.000000648 -0.000000590 21 6 0.000000000 -0.000000891 -0.000001021 22 6 0.000000184 -0.000001342 -0.000000569 23 6 0.000000044 -0.000001226 -0.000000726 24 6 -0.000000218 -0.000000915 -0.000000706 25 6 -0.000000843 -0.000000429 -0.000000499 26 6 0.000000005 0.000000350 0.000000145 27 6 -0.000000238 0.000000698 0.000000185 28 6 -0.000000159 0.000000770 0.000000090 29 6 0.000000080 0.000001004 0.000000437 30 6 -0.000000005 0.000001165 0.000000496 31 6 0.000000160 0.000000830 0.000000509 32 1 0.000000476 -0.000000694 0.000000469 33 1 0.000000440 0.000000348 0.000000906 34 1 -0.000000102 -0.000000231 0.000000004 35 1 0.000000018 0.000000743 0.000000211 36 1 -0.000000009 -0.000000332 -0.000000242 37 1 0.000000050 -0.000000887 -0.000000329 38 1 0.000000127 -0.000001488 -0.000000641 39 1 -0.000000324 -0.000001082 -0.000000839 40 1 -0.000000329 -0.000000493 -0.000000725 41 1 -0.000000105 0.000000450 -0.000000022 42 1 -0.000000003 0.000001362 0.000000536 43 1 0.000000144 0.000001357 0.000000797 44 1 0.000000378 0.000000335 0.000000739 45 1 0.000000486 0.000000087 0.000000297 46 1 -0.000000372 0.000000538 -0.000000368 47 1 -0.000000496 0.000000640 -0.000000237 48 1 -0.000000325 0.000000943 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000682 RMS 0.000000133 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 DE= 1.96D-11 DEPred=-5.34D-12 R=-3.66D+00 Trust test=-3.66D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00258 0.00387 0.00446 0.00633 Eigenvalues --- 0.00858 0.01011 0.01132 0.01378 0.01542 Eigenvalues --- 0.01621 0.01839 0.01885 0.01959 0.02038 Eigenvalues --- 0.02086 0.02108 0.02157 0.02168 0.02193 Eigenvalues --- 0.02197 0.02219 0.02225 0.02238 0.02270 Eigenvalues --- 0.02344 0.02362 0.02465 0.02668 0.02756 Eigenvalues --- 0.02910 0.03111 0.03393 0.04426 0.04505 Eigenvalues --- 0.05035 0.05153 0.05286 0.05602 0.05682 Eigenvalues --- 0.05766 0.05909 0.06178 0.06701 0.07300 Eigenvalues --- 0.07750 0.07787 0.08359 0.08720 0.11331 Eigenvalues --- 0.12521 0.12901 0.14125 0.14731 0.14908 Eigenvalues --- 0.15388 0.15481 0.15597 0.15778 0.15849 Eigenvalues --- 0.15967 0.16003 0.16039 0.16083 0.16791 Eigenvalues --- 0.17299 0.17625 0.18848 0.19657 0.20026 Eigenvalues --- 0.21085 0.21800 0.22170 0.22371 0.22780 Eigenvalues --- 0.23094 0.23583 0.23934 0.24149 0.24324 Eigenvalues --- 0.24707 0.25185 0.25904 0.27261 0.28066 Eigenvalues --- 0.28691 0.29196 0.30213 0.30578 0.31183 Eigenvalues --- 0.31616 0.32731 0.33620 0.34108 0.34267 Eigenvalues --- 0.34636 0.34820 0.34866 0.35193 0.35386 Eigenvalues --- 0.35449 0.35560 0.35571 0.35624 0.35748 Eigenvalues --- 0.36038 0.36090 0.36475 0.36827 0.38216 Eigenvalues --- 0.38291 0.39555 0.40111 0.41799 0.42560 Eigenvalues --- 0.42842 0.43319 0.43567 0.44605 0.44961 Eigenvalues --- 0.46175 0.46998 0.47326 0.47697 0.48271 Eigenvalues --- 0.48454 0.49250 0.50810 0.50929 0.51411 Eigenvalues --- 0.52014 0.53279 0.53992 0.55713 0.59942 Eigenvalues --- 0.62604 0.67397 1.27554 Eigenvalue 1 is 8.36D-07 Eigenvector: D18 D17 D19 A85 D62 1 -0.29309 -0.24149 -0.24098 0.19661 0.19516 D61 D60 D63 D67 D27 1 0.18974 0.18912 -0.17396 -0.16935 -0.16586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 116 115 114 113 112 RFO step: Lambda=-9.23244736D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.02480 -0.15547 0.29487 0.62519 0.26022 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89864 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88923 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14011 0.00000 0.00000 0.00000 -0.00001 3.14010 A85 3.14382 0.00000 0.00000 -0.00001 -0.00002 3.14381 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12913 0.00000 0.00000 -0.00001 -0.00001 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21050 0.00000 0.00000 0.00000 0.00001 1.21051 D6 -0.90691 0.00000 0.00000 0.00001 0.00001 -0.90690 D7 -3.00544 0.00000 0.00001 0.00000 0.00001 -3.00543 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00001 0.00001 3.08191 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00845 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07602 0.00000 0.00000 -0.00001 -0.00001 -3.07603 D13 0.06940 0.00000 0.00000 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D51 -1.06741 0.00000 0.00000 0.00000 0.00001 -1.06741 D52 -2.13562 0.00000 0.00001 0.00000 0.00000 -2.13562 D53 1.04218 0.00000 0.00000 0.00000 0.00000 1.04219 D54 1.00220 0.00000 0.00000 -0.00001 -0.00001 1.00219 D55 3.10025 0.00000 0.00000 -0.00001 -0.00001 3.10024 D56 -1.08981 0.00000 0.00000 -0.00001 -0.00001 -1.08983 D57 -1.13642 0.00000 0.00000 -0.00001 -0.00001 -1.13643 D58 0.96164 0.00000 0.00000 -0.00001 -0.00001 0.96163 D59 3.05476 0.00000 0.00000 -0.00001 -0.00001 3.05475 D60 3.07977 0.00000 0.00000 -0.00002 -0.00002 3.07975 D61 -1.10537 0.00000 0.00000 -0.00002 -0.00002 -1.10538 D62 0.98775 0.00000 0.00000 -0.00002 -0.00002 0.98774 D63 2.36328 0.00000 0.00001 0.00001 0.00001 2.36329 D64 -0.79131 0.00000 0.00000 0.00000 0.00000 -0.79131 D65 -1.77247 0.00000 0.00001 0.00000 0.00001 -1.77246 D66 1.35612 0.00000 0.00000 0.00000 0.00000 1.35612 D67 0.30342 0.00000 0.00001 0.00000 0.00001 0.30343 D68 -2.85117 0.00000 0.00000 0.00000 0.00000 -2.85117 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01439 D70 3.13976 0.00000 0.00000 0.00000 0.00001 3.13977 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82942 0.00000 0.00000 0.00000 0.00000 2.82942 D74 -0.31146 0.00000 0.00000 0.00000 0.00000 -0.31146 D75 -0.32531 0.00000 0.00000 0.00000 0.00000 -0.32531 D76 2.81700 0.00000 -0.00001 0.00000 -0.00001 2.81699 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12943 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 -0.00001 -0.00001 -0.02621 D106 3.10458 0.00000 0.00000 0.00000 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 -0.00001 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 -0.00001 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00001 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.393944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925191 6.666769 2 9 0 -2.032089 10.800145 2.837357 3 9 0 2.387667 9.510108 -0.021439 4 8 0 1.075910 8.398695 4.442628 5 7 0 1.120314 11.153839 5.092938 6 7 0 2.125773 10.890972 5.957501 7 7 0 2.739703 12.499734 4.489643 8 7 0 -0.505165 7.357812 6.483482 9 7 0 3.779330 4.284753 11.994595 10 6 0 3.068348 11.722599 5.555554 11 6 0 1.508186 12.107794 4.225944 12 6 0 -0.107267 10.392692 5.135204 13 6 0 -0.066059 9.168023 4.179970 14 6 0 -1.360500 8.308937 4.362940 15 6 0 -1.357677 7.090945 3.428115 16 6 0 -1.491120 7.853098 5.792535 17 6 0 -2.205364 7.240732 8.035391 18 6 0 -0.886391 7.012522 7.763421 19 6 0 2.993020 4.749975 11.280870 20 6 0 0.113070 6.438019 8.683205 21 6 0 -0.104023 6.415755 10.065692 22 6 0 0.834641 5.860854 10.920550 23 6 0 2.016611 5.324437 10.398222 24 6 0 2.249139 5.351201 9.019369 25 6 0 1.301608 5.904910 8.172548 26 6 0 0.048621 9.657467 2.738922 27 6 0 1.174565 9.344545 1.979878 28 6 0 1.292250 9.826346 0.686070 29 6 0 0.322403 10.622748 0.099416 30 6 0 -0.806452 10.941916 0.845692 31 6 0 -0.921973 10.458218 2.137351 32 1 0 4.026156 11.775259 6.052844 33 1 0 0.868630 12.478529 3.437726 34 1 0 0.945586 7.984825 5.312601 35 1 0 -2.220458 8.939516 4.125044 36 1 0 -2.753213 7.027947 8.941064 37 1 0 -1.004611 6.851794 10.484445 38 1 0 0.662305 5.848838 11.990676 39 1 0 3.167245 4.937583 8.617993 40 1 0 1.476108 5.923216 7.103254 41 1 0 1.956087 8.733246 2.410537 42 1 0 0.450940 10.982961 -0.913990 43 1 0 -1.596962 11.561088 0.438659 44 1 0 -0.943561 11.046108 4.882716 45 1 0 -0.223665 10.055682 6.165871 46 1 0 -0.469842 6.482164 3.610095 47 1 0 -2.246584 6.478266 3.596329 48 1 0 -1.352097 7.411004 2.383758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726244 5.419515 0.000000 4 O 4.657305 4.243055 4.783706 0.000000 5 N 5.457427 3.892349 5.519501 2.831200 0.000000 6 N 5.954390 5.199169 6.141914 3.099757 1.351857 7 N 7.647137 5.328100 5.423252 4.425939 2.190393 8 N 2.553918 5.241696 7.437395 2.783580 4.357249 9 N 9.351049 12.652190 13.176727 9.014721 10.093938 10 C 7.234679 5.852689 6.038320 4.031966 2.081427 11 C 6.608482 4.021401 5.055860 3.740485 1.346162 12 C 4.090940 3.025071 5.796086 2.419833 1.445021 13 C 4.033547 2.886470 4.877462 1.401766 2.486856 14 C 2.846980 2.997424 5.891888 2.439365 3.844581 15 C 3.720814 3.816018 5.637320 2.943093 5.041745 16 C 1.735410 4.208422 7.182825 2.951198 4.266605 17 C 1.718988 6.302301 9.547697 5.001558 5.918663 18 C 2.540570 6.318609 8.806897 4.098752 5.320606 19 C 8.194545 11.539029 12.278743 7.984361 9.099836 20 C 3.987163 7.602881 9.506964 4.770095 6.011948 21 C 4.706519 8.671168 10.841299 6.078087 6.976871 22 C 6.080509 9.897108 11.638560 6.961488 7.877713 23 C 6.763051 10.175560 11.235073 6.767945 7.932926 24 C 6.292303 9.286397 9.952483 5.622299 7.096599 25 C 4.975338 7.971269 9.017672 4.492461 6.088360 26 C 5.258603 2.375870 3.621111 2.354239 2.988150 27 C 6.427493 3.624454 2.346124 2.639982 3.601060 28 C 7.596580 4.077689 1.341832 4.024515 4.605680 29 C 7.833841 3.615442 2.349018 4.937375 5.084680 30 C 6.909916 2.342864 3.606159 4.790533 4.668665 31 C 5.585912 1.356201 4.063619 3.680689 3.659278 32 H 8.025298 6.927664 6.686739 4.764234 3.122739 33 H 6.785065 3.404642 4.804667 4.206880 2.134918 34 H 4.161058 4.787421 5.732196 0.972175 3.181420 35 H 2.842380 2.270586 6.225248 3.355501 4.123203 36 H 2.456181 7.211431 10.626205 6.064409 6.843630 37 H 4.434260 8.667360 11.355517 6.574573 7.217426 38 H 6.781124 10.749811 12.675673 7.977836 8.713874 39 H 7.115220 9.737477 9.805892 5.812629 7.433558 40 H 4.912352 7.368158 8.028573 3.656102 5.614925 41 H 6.573999 4.512183 2.589264 2.239650 3.708512 42 H 8.868351 4.502383 2.591689 5.980165 6.046523 43 H 7.344760 2.553844 4.505050 5.759925 5.404789 44 H 4.135792 2.329996 6.124305 3.358680 2.077349 45 H 3.526221 3.860522 6.737916 2.721041 2.040445 46 H 4.215359 4.656468 5.524658 2.599145 5.152860 47 H 3.474427 4.393255 6.614877 3.929789 5.952884 48 H 4.613719 3.486319 4.917016 3.333121 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436407 6.398744 0.000000 9 N 9.100707 11.175465 7.627120 0.000000 10 C 1.319702 1.359453 5.716853 9.863483 0.000000 11 C 2.204623 1.319011 5.631375 11.256554 2.085748 12 C 2.431239 3.600224 3.344649 9.973154 3.468411 13 C 3.306402 4.366749 2.962405 9.985073 4.271135 14 C 4.622080 5.864341 2.476476 10.042612 5.717526 15 C 5.742162 6.868069 3.183279 10.375362 6.750402 16 C 4.726288 6.417836 1.301853 8.886859 5.984809 17 C 6.033292 8.042581 2.304953 7.760777 7.351786 18 C 5.232289 7.346814 1.379421 6.863855 6.534482 19 C 8.173262 10.307458 6.484832 1.159361 9.022328 20 C 5.595464 7.824931 2.463132 5.389185 6.814884 21 C 6.471228 8.728912 3.725671 4.831382 7.652965 22 C 7.183381 9.437190 4.870682 3.508398 8.254252 23 C 7.121673 9.323039 5.081256 2.595482 8.092840 24 C 6.330822 8.477063 4.247753 3.511519 7.298207 25 C 5.517834 7.689188 2.868501 4.834465 6.619330 26 C 4.024344 4.287823 4.429088 11.333654 4.617026 27 C 4.372381 4.324789 5.201062 11.518717 4.693295 28 C 5.442075 4.869219 6.552431 12.836571 5.519255 29 C 6.135246 5.351683 7.218100 13.914589 6.206394 30 C 5.893312 5.317931 6.687395 13.771174 6.148686 31 C 4.906076 4.807176 5.354914 12.545086 5.404205 32 H 2.098216 2.150214 6.342882 9.564152 1.080494 33 H 3.232648 2.146601 6.114383 12.199596 3.145693 34 H 3.202253 4.927526 1.966923 8.146759 4.305357 35 H 5.104488 6.116476 3.317566 10.935909 6.145191 36 H 6.901384 8.940231 3.346975 7.715133 8.209263 37 H 6.826966 9.047472 4.063644 5.635276 8.037891 38 H 7.997752 10.237944 5.828308 3.487438 9.038855 39 H 6.603462 8.626250 4.888788 3.493175 7.444780 40 H 5.139397 7.188756 2.523416 5.649301 6.209947 41 H 4.155181 4.373005 4.953631 10.722288 4.479340 42 H 7.073254 6.061212 8.293276 14.918972 7.018040 43 H 6.690697 6.008177 7.443079 14.676144 6.926313 44 H 3.255770 3.979192 4.044524 10.890383 4.123804 45 H 2.502196 4.191024 2.731048 9.126971 3.740113 46 H 5.628954 6.876477 3.004057 9.653182 6.615570 47 H 6.645646 7.868873 3.484507 10.566646 7.719462 48 H 6.080904 6.860959 4.186628 11.334600 6.941936 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335058 1.553700 0.000000 14 C 4.762294 2.551278 1.564316 0.000000 15 C 5.832537 3.921635 2.558871 1.535387 0.000000 16 C 5.436220 2.965919 2.521942 1.506185 2.487804 17 C 7.210453 4.769481 4.812000 3.916855 4.687004 18 C 6.649026 4.352024 4.261484 3.669978 4.361553 19 C 10.301176 8.900632 8.905049 8.914993 9.277633 20 C 7.345739 5.317547 5.269168 4.933197 5.495943 21 C 8.312713 6.334490 6.497549 6.138751 6.788591 22 C 9.181268 7.409115 7.562013 7.335803 7.902909 23 C 9.185284 7.609036 7.601139 7.532380 7.942844 24 C 8.317301 6.786459 6.583924 6.592422 6.877351 25 C 7.354871 5.599159 5.334707 5.232521 5.566698 26 C 3.216468 2.511379 1.526213 2.538029 3.006609 27 C 3.576543 3.563395 2.531938 3.630154 3.686238 28 C 4.216911 4.698318 3.806013 4.781108 4.692904 29 C 4.543090 5.059318 4.349488 5.134542 5.135809 30 C 4.259451 4.380687 3.848674 4.428384 4.669340 31 C 3.604025 3.107276 2.563101 3.124894 3.632415 32 H 3.128629 4.454070 5.201111 6.624743 7.603793 33 H 1.080631 2.860860 3.519094 4.817732 5.829460 34 H 4.300723 2.633969 1.925158 2.514943 3.107303 35 H 4.893971 2.756396 2.167180 1.092589 2.155763 36 H 8.136137 5.727750 5.871008 4.953767 5.687188 37 H 8.550352 6.477466 6.781754 6.302598 7.069204 38 H 10.009052 8.260530 8.517900 8.265965 8.884853 39 H 8.570560 7.253307 6.931589 7.069087 7.214342 40 H 6.821213 5.133860 4.631699 4.609483 4.785455 41 H 3.857965 3.799342 2.721948 3.871907 3.835838 42 H 5.366744 6.103504 5.432285 6.186898 6.105142 43 H 4.927916 5.063780 4.697641 5.102193 5.382962 44 H 2.751289 1.090913 2.188850 2.817110 4.234463 45 H 3.312671 1.090596 2.180958 2.755734 4.191773 46 H 5.994963 4.213033 2.775183 2.167290 1.091779 47 H 6.796051 4.718850 3.511428 2.173522 1.092624 48 H 5.799544 4.243880 2.822656 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226355 1.365919 0.000000 19 C 7.736841 6.615149 5.704507 0.000000 20 C 3.596088 2.537548 1.474782 4.229830 0.000000 21 C 4.716977 3.036173 2.503734 3.720638 1.399606 22 C 5.972833 4.412464 3.775680 2.454075 2.420639 23 C 6.317488 5.203867 4.268399 1.436123 2.793710 24 C 5.537281 4.937726 3.764166 2.455447 2.420117 25 C 4.154423 3.755275 2.486269 3.722421 1.399142 26 C 3.866666 6.242887 5.754613 10.281918 6.760436 27 C 4.885350 7.247012 6.567742 10.532109 7.383038 28 C 6.141405 8.539978 7.921678 11.870635 8.765010 29 C 6.585699 8.989290 8.557563 12.909166 9.551817 30 C 5.872038 8.206552 7.956224 12.714915 9.086100 31 C 4.524484 6.840043 6.597481 11.468006 7.751227 32 H 6.774322 7.957654 7.052861 8.817837 7.121599 33 H 5.701593 7.617249 7.188113 11.214210 8.035775 34 H 2.487011 4.230336 3.210612 7.090591 3.800877 35 H 2.119614 4.263439 4.327912 9.794818 5.699094 36 H 3.490987 1.079658 2.207285 6.609315 2.937701 37 H 4.822169 2.755167 2.728329 4.586173 2.159834 38 H 6.860849 5.079879 4.649979 2.672743 3.404138 39 H 6.179305 5.874423 4.633318 2.675157 3.403461 40 H 3.774503 4.019697 2.683992 4.596737 2.149218 41 H 4.908748 7.154317 6.300312 9.778777 6.929007 42 H 7.651478 10.057417 9.635886 13.929354 10.624350 43 H 6.513400 8.760477 8.651387 13.601939 9.856094 44 H 3.364953 5.100235 4.956970 9.801752 6.065862 45 H 2.568501 3.917420 3.500313 8.041194 4.420164 46 H 2.772276 4.813596 4.207720 8.592595 5.106680 47 H 2.698928 4.504256 4.415904 9.460053 5.607664 48 H 3.440136 5.718217 5.414466 10.252791 6.540370 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786653 2.423848 1.398578 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013336 9.053791 9.017372 7.926551 6.721305 27 C 8.694423 9.601420 9.366901 8.164309 7.084941 28 C 10.077650 10.985405 10.729296 9.507179 8.451338 29 C 10.826231 11.833637 11.705035 10.538837 9.401717 30 C 10.295045 11.402330 11.435759 10.363480 9.137733 31 C 8.936954 10.068070 10.160363 9.137820 7.880389 32 H 7.866741 8.298224 8.033286 7.295655 6.810088 33 H 9.035111 9.989366 10.047258 9.157475 8.112859 34 H 5.114249 5.997721 5.838519 4.730260 3.554166 35 H 6.792641 8.061680 8.388940 7.537089 6.164095 36 H 2.942410 4.260653 5.270339 5.276470 4.277079 37 H 1.084686 2.134244 3.386448 3.871061 3.400015 38 H 2.148072 1.083981 2.155238 3.405048 3.871687 39 H 3.870661 3.405179 2.154723 1.084021 2.148195 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259311 9.051442 8.684858 7.429722 6.452022 42 H 11.904654 12.901145 12.745052 11.559492 10.443917 43 H 11.017399 12.176838 12.294170 11.268708 10.010349 44 H 7.000589 8.155017 8.480622 7.728985 6.503515 45 H 5.335915 6.428341 6.731739 6.032359 4.856143 46 H 6.466295 7.451876 7.321301 6.158911 4.928208 47 H 6.815214 7.969903 8.109988 7.133804 5.818951 48 H 7.846038 8.947715 8.940558 7.825792 6.543741 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442392 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393474 1.384085 32 H 5.593559 5.534347 6.330464 7.105587 7.152831 33 H 3.019790 3.469982 3.845145 3.858316 3.447567 34 H 3.197827 3.606703 4.991610 5.875737 5.636248 35 H 2.754180 4.036330 4.995210 5.050256 4.094285 36 H 7.295973 8.321789 9.609461 10.027799 9.200222 37 H 8.305071 9.126350 10.494364 11.127887 10.472531 38 H 10.023832 10.615953 12.000480 12.818260 12.341287 39 H 8.158835 8.213200 9.504264 10.629223 10.594855 40 H 5.918593 6.168095 7.513221 8.512953 8.339935 41 H 2.144866 1.081634 2.146937 3.403002 3.867633 42 H 3.906733 3.403309 2.146101 1.083175 2.163145 43 H 3.409241 3.869080 3.379066 2.163222 1.083492 44 H 2.740182 3.975958 4.909023 4.966070 4.040695 45 H 3.460736 4.470269 5.690239 6.117322 5.424883 46 H 3.333211 3.681699 4.778959 5.486069 5.257815 47 H 4.013781 4.746865 5.674734 6.000402 5.437294 48 H 2.671095 3.207135 3.963407 4.282227 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445903 0.000000 33 H 2.996480 4.159736 0.000000 34 H 4.437078 4.940168 4.869749 0.000000 35 H 2.818411 7.125871 4.747577 3.513625 0.000000 36 H 7.836499 8.765765 8.550633 5.269011 5.208836 37 H 9.093245 8.317944 9.210072 5.642251 6.802856 38 H 10.992922 9.038573 10.823508 7.017077 8.929209 39 H 9.444461 7.353334 9.433169 5.014686 8.076472 40 H 7.139834 6.469351 7.535068 2.781748 5.624269 41 H 3.366510 5.177396 4.032968 3.162787 4.519470 42 H 3.386875 7.870622 4.620457 6.928486 6.058374 43 H 2.134827 7.948861 3.989391 6.558164 4.566270 44 H 2.807688 5.157417 2.724676 3.622862 2.577259 45 H 4.108363 4.585924 3.808684 2.526592 3.065613 46 H 4.264083 7.361921 6.146350 2.675809 3.060785 47 H 4.441085 8.569707 6.762609 3.924954 2.517533 48 H 3.087270 7.838017 5.632255 3.766528 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.338945 0.000000 38 H 4.728233 2.460337 0.000000 39 H 6.286957 4.955020 4.298849 0.000000 40 H 4.741849 4.295191 4.955270 2.475046 0.000000 41 H 8.230027 8.803043 10.088247 7.376074 5.490741 42 H 11.091926 12.211039 13.890079 11.609634 9.535627 43 H 9.704492 11.110631 13.083699 11.552921 9.254522 44 H 5.990881 6.998240 8.950616 8.256216 6.085196 45 H 4.823639 5.433677 7.239532 6.611060 4.565653 46 H 5.825023 6.905019 8.480389 6.379121 4.037488 47 H 5.396760 7.009148 8.906339 7.543233 5.144419 48 H 6.716258 8.127397 9.939368 8.087518 5.699640 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521466 0.000000 44 H 4.457461 5.962417 4.521258 0.000000 45 H 4.539019 7.172124 6.078910 1.773607 0.000000 46 H 3.520148 6.447663 6.092936 4.761676 4.400298 47 H 4.914620 6.921842 6.018968 4.921163 4.846922 48 H 3.562741 5.185071 4.589833 4.430087 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329293 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985556166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561056684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3643 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000191 0.000000190 0.000000225 2 9 -0.000000147 0.000001303 0.000000648 3 9 -0.000000214 0.000001136 0.000000103 4 8 -0.000000373 0.000000860 0.000000052 5 7 -0.000001102 -0.000000956 0.000001204 6 7 0.000001173 -0.000000509 0.000000887 7 7 0.000000445 -0.000001476 0.000000876 8 7 -0.000000575 -0.000000261 -0.000001043 9 7 -0.000000322 -0.000002366 -0.000001337 10 6 0.000000673 0.000000730 -0.000000071 11 6 0.000000716 0.000001460 0.000000215 12 6 0.000000934 0.000000014 -0.000000316 13 6 -0.000000155 -0.000000019 0.000001313 14 6 -0.000000199 0.000001055 -0.000000023 15 6 -0.000000823 -0.000000036 -0.000000327 16 6 0.000001126 -0.000000024 -0.000000063 17 6 -0.000000259 -0.000000600 0.000000684 18 6 0.000000540 0.000000328 -0.000001268 19 6 0.000000205 -0.000000946 0.000000015 20 6 -0.000000928 -0.000000557 -0.000000272 21 6 0.000000036 -0.000001123 -0.000000345 22 6 -0.000000998 -0.000000694 -0.000000338 23 6 0.000000395 -0.000001603 -0.000001363 24 6 -0.000000456 -0.000000831 -0.000001723 25 6 0.000000288 -0.000000979 -0.000000629 26 6 0.000000617 0.000000339 0.000000000 27 6 -0.000000458 0.000000734 0.000000540 28 6 0.000000034 0.000000836 -0.000000136 29 6 -0.000000209 0.000001051 0.000000477 30 6 -0.000000131 0.000001167 0.000000530 31 6 0.000000277 0.000000464 0.000000093 32 1 0.000000212 -0.000000737 0.000000653 33 1 0.000000571 0.000000181 0.000000967 34 1 0.000000060 0.000000161 -0.000000646 35 1 0.000000156 0.000000050 0.000000741 36 1 -0.000000359 -0.000000294 0.000000320 37 1 0.000000001 -0.000000811 -0.000000188 38 1 -0.000000011 -0.000001446 -0.000000495 39 1 -0.000000183 -0.000001128 -0.000000873 40 1 -0.000000226 -0.000000542 -0.000000736 41 1 -0.000000105 0.000000370 0.000000080 42 1 0.000000050 0.000001355 0.000000444 43 1 0.000000124 0.000001486 0.000000832 44 1 0.000000411 0.000000045 0.000000859 45 1 0.000000239 0.000000148 0.000000319 46 1 -0.000000411 0.000000568 -0.000000311 47 1 -0.000000154 0.000000904 -0.000000369 48 1 -0.000000292 0.000001000 -0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002366 RMS 0.000000718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000279 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 DE= -6.73D-11 DEPred=-2.39D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00006 0.00217 0.00360 0.00503 0.00598 Eigenvalues --- 0.00820 0.00893 0.01018 0.01341 0.01408 Eigenvalues --- 0.01580 0.01801 0.01937 0.01960 0.02045 Eigenvalues --- 0.02062 0.02082 0.02151 0.02167 0.02191 Eigenvalues --- 0.02194 0.02211 0.02242 0.02261 0.02293 Eigenvalues --- 0.02357 0.02369 0.02468 0.02695 0.02752 Eigenvalues --- 0.02851 0.03047 0.03615 0.04072 0.04633 Eigenvalues --- 0.05086 0.05169 0.05306 0.05519 0.05616 Eigenvalues --- 0.05694 0.05852 0.06199 0.06765 0.07053 Eigenvalues --- 0.07662 0.08165 0.08196 0.09089 0.10675 Eigenvalues --- 0.12287 0.13202 0.14009 0.14365 0.14984 Eigenvalues --- 0.15391 0.15443 0.15624 0.15787 0.15838 Eigenvalues --- 0.15922 0.15994 0.16012 0.16092 0.16580 Eigenvalues --- 0.17484 0.17876 0.18691 0.18902 0.19917 Eigenvalues --- 0.20929 0.21994 0.22034 0.22427 0.22824 Eigenvalues --- 0.23122 0.23568 0.23782 0.24280 0.24430 Eigenvalues --- 0.24481 0.24961 0.25375 0.27456 0.27918 Eigenvalues --- 0.28495 0.29157 0.29991 0.30608 0.31280 Eigenvalues --- 0.32004 0.32924 0.33393 0.34251 0.34486 Eigenvalues --- 0.34633 0.34793 0.34835 0.35384 0.35438 Eigenvalues --- 0.35508 0.35544 0.35627 0.35693 0.35738 Eigenvalues --- 0.36101 0.36178 0.36438 0.37015 0.38065 Eigenvalues --- 0.38201 0.39588 0.40305 0.41903 0.42546 Eigenvalues --- 0.42805 0.43225 0.43715 0.44701 0.45511 Eigenvalues --- 0.46152 0.47213 0.47358 0.47794 0.48476 Eigenvalues --- 0.49092 0.49702 0.49871 0.50649 0.51208 Eigenvalues --- 0.52089 0.52883 0.53830 0.55891 0.60060 Eigenvalues --- 0.63763 0.67603 1.27221 Eigenvalue 1 is 6.08D-05 Eigenvector: D34 D31 D7 D5 D76 1 -0.24338 -0.22061 -0.20926 -0.20862 -0.19509 D33 D35 D30 D32 D37 1 -0.19449 -0.17873 -0.17173 -0.15596 -0.14823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 117 116 115 114 113 RFO step: Lambda=-4.53317233D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03153 0.04193 0.16316 0.27431 0.48907 Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88923 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.678747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925187 6.666760 2 9 0 -2.032091 10.800153 2.837373 3 9 0 2.387648 9.510128 -0.021454 4 8 0 1.075916 8.398696 4.442619 5 7 0 1.120322 11.153825 5.092950 6 7 0 2.125781 10.890957 5.957515 7 7 0 2.739720 12.499707 4.489648 8 7 0 -0.505162 7.357799 6.483469 9 7 0 3.779320 4.284776 11.994615 10 6 0 3.068361 11.722577 5.555563 11 6 0 1.508201 12.107774 4.225952 12 6 0 -0.107259 10.392681 5.135212 13 6 0 -0.066056 9.168020 4.179970 14 6 0 -1.360496 8.308930 4.362931 15 6 0 -1.357672 7.090940 3.428100 16 6 0 -1.491116 7.853087 5.792524 17 6 0 -2.205361 7.240730 8.035383 18 6 0 -0.886390 7.012516 7.763410 19 6 0 2.993014 4.750003 11.280890 20 6 0 0.113069 6.438018 8.683200 21 6 0 -0.104030 6.415760 10.065686 22 6 0 0.834633 5.860870 10.920551 23 6 0 2.016610 5.324457 10.398230 24 6 0 2.249143 5.351213 9.019377 25 6 0 1.301612 5.904912 8.172549 26 6 0 0.048619 9.657473 2.738922 27 6 0 1.174557 9.344554 1.979870 28 6 0 1.292233 9.826359 0.686061 29 6 0 0.322381 10.622758 0.099416 30 6 0 -0.806469 10.941925 0.845699 31 6 0 -0.921981 10.458223 2.137358 32 1 0 4.026168 11.775233 6.052855 33 1 0 0.868647 12.478508 3.437733 34 1 0 0.945596 7.984817 5.312587 35 1 0 -2.220456 8.939505 4.125040 36 1 0 -2.753211 7.027951 8.941058 37 1 0 -1.004621 6.851797 10.484434 38 1 0 0.662293 5.848859 11.990676 39 1 0 3.167254 4.937597 8.618008 40 1 0 1.476114 5.923212 7.103256 41 1 0 1.956083 8.733255 2.410524 42 1 0 0.450912 10.982975 -0.913990 43 1 0 -1.596981 11.561102 0.438676 44 1 0 -0.943554 11.046099 4.882735 45 1 0 -0.223656 10.055664 6.165878 46 1 0 -0.469840 6.482156 3.610084 47 1 0 -2.246582 6.478265 3.596308 48 1 0 -1.352084 7.411005 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883068 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657307 4.243055 4.783708 0.000000 5 N 5.457419 3.892354 5.519509 2.831191 0.000000 6 N 5.954386 5.199176 6.141932 3.099757 1.351858 7 N 7.647129 5.328102 5.423244 4.425918 2.190393 8 N 2.553919 5.241692 7.437398 2.783585 4.357242 9 N 9.351046 12.652183 13.176759 9.014732 10.093914 10 C 7.234675 5.852694 6.038329 4.031956 2.081428 11 C 6.608473 4.021404 5.055852 3.740465 1.346163 12 C 4.090932 3.025074 5.796090 2.419828 1.445020 13 C 4.033541 2.886471 4.877464 1.401765 2.486855 14 C 2.846979 2.997426 5.891883 2.439367 3.844582 15 C 3.720819 3.816027 5.637314 2.943097 5.041747 16 C 1.735411 4.208417 7.182822 2.951201 4.266602 17 C 1.718988 6.302287 9.547697 5.001562 5.918648 18 C 2.540568 6.318597 8.806900 4.098755 5.320591 19 C 8.194543 11.539020 12.278771 7.984371 9.099809 20 C 3.987160 7.602869 9.506975 4.770101 6.011929 21 C 4.706512 8.671150 10.841308 6.078091 6.976848 22 C 6.080502 9.897090 11.638574 6.961493 7.877685 23 C 6.763048 10.175548 11.235093 6.767951 7.932898 24 C 6.292303 9.286392 9.952506 5.622306 7.096574 25 C 4.975339 7.971265 9.017691 4.492469 6.088341 26 C 5.258595 2.375871 3.621111 2.354239 2.988154 27 C 6.427488 3.624454 2.346125 2.639983 3.601065 28 C 7.596572 4.077689 1.341832 4.024517 4.605691 29 C 7.833827 3.615441 2.349018 4.937376 5.084696 30 C 6.909900 2.342864 3.606159 4.790534 4.668679 31 C 5.585899 1.356201 4.063618 3.680689 3.659288 32 H 8.025294 6.927670 6.686754 4.764227 3.122740 33 H 6.785053 3.404642 4.804645 4.206855 2.134917 34 H 4.161066 4.787423 5.732196 0.972174 3.181412 35 H 2.842371 2.270590 6.225242 3.355503 4.123210 36 H 2.456181 7.211414 10.626206 6.064413 6.843612 37 H 4.434251 8.667338 11.355522 6.574576 7.217404 38 H 6.781116 10.749790 12.675686 7.977839 8.713844 39 H 7.115223 9.737478 9.805923 5.812639 7.433536 40 H 4.912355 7.368162 8.028595 3.656114 5.614911 41 H 6.573997 4.512183 2.589265 2.239650 3.708512 42 H 8.868338 4.502383 2.591687 5.980166 6.046539 43 H 7.344742 2.553842 4.505050 5.759925 5.404801 44 H 4.135776 2.330001 6.124311 3.358676 2.077349 45 H 3.526214 3.860523 6.737921 2.721039 2.040443 46 H 4.215361 4.656481 5.524665 2.599154 5.152864 47 H 3.474437 4.393257 6.614868 3.929795 5.952886 48 H 4.613725 3.486333 4.917001 3.333118 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436406 6.398734 0.000000 9 N 9.100681 11.175437 7.627122 0.000000 10 C 1.319702 1.359452 5.716849 9.863455 0.000000 11 C 2.204623 1.319010 5.631366 11.256528 2.085747 12 C 2.431240 3.600223 3.344642 9.973135 3.468412 13 C 3.306407 4.366740 2.962402 9.985073 4.271134 14 C 4.622087 5.864336 2.476475 10.042616 5.717528 15 C 5.742170 6.868061 3.183279 10.375376 6.750402 16 C 4.726291 6.417830 1.301853 8.886860 5.984809 17 C 6.033282 8.042568 2.304955 7.760773 7.351776 18 C 5.232278 7.346799 1.379421 6.863856 6.534471 19 C 8.173232 10.307426 6.484835 1.159361 9.022297 20 C 5.595447 7.824912 2.463132 5.389186 6.814868 21 C 6.471207 8.728890 3.725671 4.831384 7.652946 22 C 7.183353 9.437162 4.870682 3.508400 8.254226 23 C 7.121642 9.323006 5.081256 2.595483 8.092809 24 C 6.330796 8.477032 4.247753 3.511520 7.298178 25 C 5.517815 7.689164 2.868502 4.834467 6.619309 26 C 4.024354 4.287816 4.429086 11.333661 4.617030 27 C 4.372397 4.324779 5.201063 11.518736 4.693301 28 C 5.442095 4.869218 6.552432 12.836594 5.519268 29 C 6.135268 5.351692 7.218097 13.914605 6.206412 30 C 5.893331 5.317942 6.687391 13.771181 6.148702 31 C 4.906089 4.807180 5.354909 12.545087 5.404215 32 H 2.098215 2.150215 6.342879 9.564121 1.080494 33 H 3.232647 2.146600 6.114370 12.199570 3.145692 34 H 3.202252 4.927508 1.966931 8.146766 4.305348 35 H 5.104498 6.116479 3.317561 10.935906 6.145199 36 H 6.901370 8.940216 3.346979 7.715127 8.209250 37 H 6.826948 9.047454 4.063645 5.635276 8.037875 38 H 7.997723 10.237915 5.828308 3.487439 9.038828 39 H 6.603437 8.626218 4.888790 3.493176 7.444750 40 H 5.139384 7.188736 2.523417 5.649303 6.209930 41 H 4.155192 4.372985 4.953634 10.722312 4.479339 42 H 7.073276 6.061223 8.293274 14.918990 7.018060 43 H 6.690712 6.008188 7.443073 14.676146 6.926328 44 H 3.255770 3.979196 4.044514 10.890357 4.123807 45 H 2.502196 4.191025 2.731041 9.126947 3.740115 46 H 5.628962 6.876469 3.004055 9.653197 6.615571 47 H 6.645654 7.868865 3.484512 10.566668 7.719463 48 H 6.080908 6.860945 4.186626 11.334612 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762290 2.551282 1.564316 0.000000 15 C 5.832531 3.921639 2.558875 1.535388 0.000000 16 C 5.436214 2.965916 2.521939 1.506184 2.487805 17 C 7.210439 4.769467 4.811994 3.916855 4.687011 18 C 6.649010 4.352009 4.261477 3.669975 4.361556 19 C 10.301147 8.900610 8.905047 8.914996 9.277648 20 C 7.345719 5.317529 5.269163 4.933196 5.495949 21 C 8.312690 6.334468 6.497541 6.138747 6.788596 22 C 9.181240 7.409090 7.562005 7.335800 7.902916 23 C 9.185254 7.609013 7.601134 7.532380 7.942855 24 C 8.317274 6.786440 6.583922 6.592425 6.877364 25 C 7.354850 5.599144 5.334706 5.232524 5.566709 26 C 3.216460 2.511381 1.526215 2.538026 3.006611 27 C 3.576533 3.563398 2.531940 3.630150 3.686235 28 C 4.216909 4.698324 3.806015 4.781102 4.692898 29 C 4.543098 5.059326 4.349490 5.134534 5.135802 30 C 4.259461 4.380695 3.848676 4.428378 4.669336 31 C 3.604029 3.107282 2.563103 3.124890 3.632415 32 H 3.128629 4.454070 5.201111 6.624745 7.603794 33 H 1.080630 2.860857 3.519079 4.817723 5.829449 34 H 4.300707 2.633966 1.925158 2.514946 3.107306 35 H 4.893975 2.756405 2.167182 1.092588 2.155763 36 H 8.136121 5.727733 5.871002 4.953767 5.687196 37 H 8.550331 6.477444 6.781745 6.302593 7.069206 38 H 10.009022 8.260503 8.517891 8.265961 8.884860 39 H 8.570534 7.253292 6.931591 7.069093 7.214359 40 H 6.821196 5.133850 4.631703 4.609488 4.785468 41 H 3.857947 3.799342 2.721948 3.871904 3.835835 42 H 5.366753 6.103512 5.432287 6.186891 6.105134 43 H 4.927926 5.063786 4.697642 5.102188 5.382961 44 H 2.751295 1.090912 2.188850 2.817114 4.234470 45 H 3.312672 1.090596 2.180959 2.755739 4.191778 46 H 5.994959 4.213038 2.775190 2.167291 1.091779 47 H 6.796045 4.718854 3.511430 2.173522 1.092623 48 H 5.799534 4.243884 2.822656 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615145 5.704508 0.000000 20 C 3.596086 2.537544 1.474781 4.229832 0.000000 21 C 4.716973 3.036166 2.503734 3.720638 1.399606 22 C 5.972830 4.412457 3.775678 2.454074 2.420639 23 C 6.317487 5.203863 4.268399 1.436124 2.793710 24 C 5.537282 4.937725 3.764166 2.455451 2.420118 25 C 4.154424 3.755275 2.486269 3.722423 1.399143 26 C 3.866662 6.242882 5.754608 10.281923 6.760435 27 C 4.885347 7.247011 6.567742 10.532125 7.383044 28 C 6.141400 8.539975 7.921677 11.870654 8.765016 29 C 6.585692 8.989281 8.557557 12.909179 9.551817 30 C 5.872030 8.206540 7.956215 12.714919 9.086096 31 C 4.524477 6.840032 6.597471 11.468005 7.751221 32 H 6.774322 7.957644 7.052850 8.817801 7.121582 33 H 5.701583 7.617233 7.188095 11.214181 8.035754 34 H 2.487019 4.230345 3.210619 7.090598 3.800884 35 H 2.119609 4.263431 4.327904 9.794814 5.699087 36 H 3.490989 1.079658 2.207287 6.609309 2.937698 37 H 4.822165 2.755158 2.728329 4.586171 2.159835 38 H 6.860845 5.079871 4.649978 2.672741 3.404138 39 H 6.179308 5.874425 4.633320 2.675162 3.403463 40 H 3.774505 4.019699 2.683992 4.596741 2.149219 41 H 4.908747 7.154320 6.300316 9.778799 6.929017 42 H 7.651471 10.057409 9.635880 13.929369 10.624351 43 H 6.513391 8.760462 8.651375 13.601938 9.856085 44 H 3.364947 5.100214 4.956949 9.801723 6.065838 45 H 2.568501 3.917405 3.500296 8.041167 4.420142 46 H 2.772274 4.813600 4.207721 8.592612 5.106686 47 H 2.698931 4.504270 4.415913 9.460077 5.607677 48 H 3.440135 5.718224 5.414467 10.252803 6.540374 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013331 9.053787 9.017373 7.926556 6.721310 27 C 8.694426 9.601426 9.366911 8.164323 7.084953 28 C 10.077654 10.985412 10.729309 9.507195 8.451351 29 C 10.826228 11.833636 11.705041 10.538848 9.401726 30 C 10.295035 11.402323 11.435758 10.363485 9.137737 31 C 8.936943 10.068060 10.160359 9.137821 7.880390 32 H 7.866722 8.298196 8.033251 7.295623 6.810065 33 H 9.035086 9.989337 10.047228 9.157448 8.112837 34 H 5.114256 5.997727 5.838523 4.730264 3.554172 35 H 6.792630 8.061670 8.388934 7.537087 6.164093 36 H 2.942402 4.260645 5.270335 5.276469 4.277080 37 H 1.084685 2.134242 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405050 3.871687 39 H 3.870663 3.405180 2.154724 1.084022 2.148197 40 H 3.393443 3.871321 3.392271 2.143893 1.083593 41 H 8.259319 9.051453 8.684873 7.429739 6.452038 42 H 11.904651 12.901146 12.745060 11.559505 10.443927 43 H 11.017385 12.176825 12.294165 11.268709 10.010350 44 H 7.000559 8.154984 8.480592 7.728961 6.503496 45 H 5.335890 6.428312 6.731710 6.032334 4.856122 46 H 6.466300 7.451884 7.321314 6.158924 4.928219 47 H 6.815225 7.969919 8.110008 7.133825 5.818969 48 H 7.846041 8.947720 8.940567 7.825802 6.543750 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593564 5.534356 6.330481 7.105609 7.152850 33 H 3.019772 3.469959 3.845129 3.858312 3.447570 34 H 3.197827 3.606703 4.991610 5.875737 5.636249 35 H 2.754179 4.036326 4.995205 5.050249 4.094279 36 H 7.295966 8.321788 9.609458 10.027789 9.200208 37 H 8.305063 9.126349 10.494363 11.127879 10.472517 38 H 10.023826 10.615957 12.000485 12.818258 12.341276 39 H 8.158845 8.213220 9.504287 10.629241 10.594867 40 H 5.918602 6.168111 7.513238 8.512967 8.339945 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740187 3.975962 4.909031 4.966080 4.040705 45 H 3.460739 4.470273 5.690245 6.117329 5.424889 46 H 3.333221 3.681706 4.778965 5.486073 5.257821 47 H 4.013779 4.746859 5.674723 6.000388 5.437282 48 H 2.671093 3.207123 3.963392 4.282214 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445914 0.000000 33 H 2.996477 4.159736 0.000000 34 H 4.437078 4.940160 4.869729 0.000000 35 H 2.818408 7.125878 4.747577 3.513628 0.000000 36 H 7.836486 8.765751 8.550615 5.269020 5.208829 37 H 9.093229 8.317929 9.210049 5.642259 6.802842 38 H 10.992909 9.038545 10.823478 7.017083 8.929197 39 H 9.444468 7.353300 9.433143 5.014690 8.076474 40 H 7.139841 6.469333 7.535050 2.781755 5.624271 41 H 3.366509 5.177399 4.032938 3.162785 4.519467 42 H 3.386875 7.870646 4.620456 6.928486 6.058367 43 H 2.134826 7.948878 3.989398 6.558164 4.566264 44 H 2.807696 5.157418 2.724684 3.622860 2.577269 45 H 4.108367 4.585924 3.808684 2.526592 3.065622 46 H 4.264091 7.361922 6.146340 2.675812 3.060785 47 H 4.441078 8.569708 6.762597 3.924961 2.517528 48 H 3.087270 7.838013 5.632240 3.766524 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728223 2.460336 0.000000 39 H 6.286958 4.955022 4.298851 0.000000 40 H 4.741852 4.295193 4.955271 2.475048 0.000000 41 H 8.230030 8.803049 10.088258 7.376097 5.490760 42 H 11.091916 12.211031 13.890077 11.609655 9.535642 43 H 9.704474 11.110611 13.083682 11.552930 9.254530 44 H 5.990856 6.998209 8.950580 8.256198 6.085185 45 H 4.823621 5.433654 7.239502 6.611038 4.565639 46 H 5.825029 6.905021 8.480396 6.379139 4.037500 47 H 5.396776 7.009157 8.906353 7.543258 5.144437 48 H 6.716266 8.127397 9.939372 8.087532 5.699650 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457462 5.962428 4.521267 0.000000 45 H 4.539021 7.172132 6.078914 1.773603 0.000000 46 H 3.520156 6.447666 6.092944 4.761683 4.400301 47 H 4.914617 6.921826 6.018957 4.921167 4.846927 48 H 3.562728 5.185058 4.589834 4.430096 4.751009 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991291822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566792088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000001 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3638. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3665 3664. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3638. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2252 202. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000107 0.000000120 -0.000000174 2 9 0.000000265 0.000000885 0.000000484 3 9 -0.000000085 0.000000793 -0.000000055 4 8 0.000000111 0.000000065 -0.000000660 5 7 0.000000588 0.000000177 0.000000898 6 7 0.000000683 -0.000000652 0.000000172 7 7 0.000000896 -0.000000199 0.000000846 8 7 -0.000000511 -0.000000231 -0.000000268 9 7 -0.000000359 -0.000001721 -0.000001163 10 6 -0.000000030 -0.000000331 0.000000785 11 6 0.000000152 0.000000133 0.000000601 12 6 -0.000000135 -0.000000047 0.000000360 13 6 -0.000000134 0.000000396 -0.000000259 14 6 0.000000146 0.000000391 0.000000404 15 6 -0.000000143 0.000000892 -0.000000098 16 6 0.000000004 0.000000138 0.000000337 17 6 0.000000111 -0.000000353 -0.000000399 18 6 -0.000000001 -0.000000224 0.000000044 19 6 -0.000000040 -0.000001686 -0.000001359 20 6 0.000000278 -0.000000744 -0.000000537 21 6 0.000000059 -0.000000811 -0.000000350 22 6 0.000000245 -0.000001442 -0.000000907 23 6 -0.000000395 -0.000001247 -0.000000549 24 6 -0.000000271 -0.000001050 -0.000000417 25 6 -0.000000282 -0.000000745 -0.000000630 26 6 -0.000000173 0.000000473 0.000000401 27 6 0.000000013 0.000000556 0.000000249 28 6 -0.000000162 0.000000967 0.000000538 29 6 0.000000119 0.000001245 0.000000302 30 6 -0.000000041 0.000001101 0.000000891 31 6 0.000000070 0.000000957 0.000000603 32 1 0.000000315 -0.000000553 0.000000381 33 1 0.000000290 0.000000527 0.000000541 34 1 -0.000000164 -0.000000030 0.000000093 35 1 -0.000000065 0.000000769 0.000000125 36 1 -0.000000080 -0.000000371 0.000000096 37 1 -0.000000077 -0.000000810 -0.000000303 38 1 -0.000000018 -0.000001442 -0.000000574 39 1 -0.000000410 -0.000001022 -0.000000948 40 1 -0.000000204 -0.000000455 -0.000000485 41 1 -0.000000168 0.000000480 -0.000000108 42 1 -0.000000093 0.000001357 0.000000484 43 1 0.000000082 0.000001286 0.000000670 44 1 0.000000299 0.000000513 0.000000446 45 1 0.000000407 -0.000000182 0.000000388 46 1 -0.000000429 0.000000592 -0.000000383 47 1 -0.000000444 0.000000684 -0.000000275 48 1 -0.000000326 0.000000851 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001721 RMS 0.000000590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000501 RMS 0.000000133 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 DE= 1.70D-10 DEPred=-7.68D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00061 0.00223 0.00395 0.00575 0.00671 Eigenvalues --- 0.00787 0.01038 0.01165 0.01460 0.01553 Eigenvalues --- 0.01809 0.01836 0.01962 0.02003 0.02068 Eigenvalues --- 0.02089 0.02121 0.02164 0.02172 0.02189 Eigenvalues --- 0.02211 0.02229 0.02247 0.02268 0.02337 Eigenvalues --- 0.02354 0.02395 0.02525 0.02573 0.02771 Eigenvalues --- 0.03019 0.03136 0.04167 0.04401 0.04461 Eigenvalues --- 0.04937 0.05108 0.05467 0.05542 0.05613 Eigenvalues --- 0.05746 0.06228 0.06265 0.06857 0.07185 Eigenvalues --- 0.07688 0.07737 0.08477 0.08934 0.11378 Eigenvalues --- 0.12723 0.13242 0.14117 0.14201 0.15011 Eigenvalues --- 0.15397 0.15561 0.15644 0.15800 0.15829 Eigenvalues --- 0.15952 0.15995 0.16032 0.16387 0.16769 Eigenvalues --- 0.17232 0.17704 0.19002 0.19334 0.20641 Eigenvalues --- 0.21721 0.21783 0.22046 0.22364 0.22846 Eigenvalues --- 0.23106 0.23544 0.23918 0.24148 0.24410 Eigenvalues --- 0.24725 0.25184 0.26619 0.27382 0.28170 Eigenvalues --- 0.28382 0.28824 0.30331 0.30721 0.31061 Eigenvalues --- 0.31819 0.32414 0.33639 0.34024 0.34212 Eigenvalues --- 0.34625 0.34669 0.34857 0.35107 0.35404 Eigenvalues --- 0.35486 0.35514 0.35593 0.35629 0.35821 Eigenvalues --- 0.36030 0.36119 0.36376 0.36891 0.37748 Eigenvalues --- 0.38589 0.39862 0.41016 0.41654 0.42201 Eigenvalues --- 0.42576 0.42915 0.43826 0.44586 0.45247 Eigenvalues --- 0.46250 0.46589 0.47169 0.47507 0.48136 Eigenvalues --- 0.48730 0.49123 0.50260 0.50687 0.51955 Eigenvalues --- 0.52415 0.52973 0.54821 0.56106 0.60479 Eigenvalues --- 0.63556 0.67678 1.27562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 118 117 116 115 114 RFO step: Lambda=-9.66838666D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22265 0.08210 0.12811 0.45102 0.11612 Iteration 1 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.433257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988499 7.925179 6.666757 2 9 0 -2.032091 10.800157 2.837375 3 9 0 2.387641 9.510129 -0.021462 4 8 0 1.075918 8.398696 4.442611 5 7 0 1.120322 11.153825 5.092949 6 7 0 2.125780 10.890954 5.957515 7 7 0 2.739722 12.499707 4.489653 8 7 0 -0.505157 7.357799 6.483470 9 7 0 3.779312 4.284768 11.994623 10 6 0 3.068359 11.722576 5.555568 11 6 0 1.508202 12.107776 4.225953 12 6 0 -0.107259 10.392680 5.135209 13 6 0 -0.066055 9.168020 4.179965 14 6 0 -1.360493 8.308929 4.362931 15 6 0 -1.357671 7.090940 3.428099 16 6 0 -1.491111 7.853084 5.792523 17 6 0 -2.205358 7.240724 8.035381 18 6 0 -0.886385 7.012516 7.763410 19 6 0 2.993009 4.749998 11.280896 20 6 0 0.113073 6.438020 8.683202 21 6 0 -0.104027 6.415767 10.065688 22 6 0 0.834634 5.860876 10.920555 23 6 0 2.016607 5.324456 10.398237 24 6 0 2.249141 5.351207 9.019384 25 6 0 1.301614 5.904907 8.172554 26 6 0 0.048617 9.657473 2.738919 27 6 0 1.174554 9.344555 1.979864 28 6 0 1.292229 9.826361 0.686056 29 6 0 0.322376 10.622763 0.099413 30 6 0 -0.806472 10.941929 0.845699 31 6 0 -0.921982 10.458227 2.137357 32 1 0 4.026166 11.775232 6.052862 33 1 0 0.868650 12.478511 3.437733 34 1 0 0.945604 7.984823 5.312583 35 1 0 -2.220454 8.939504 4.125042 36 1 0 -2.753208 7.027943 8.941056 37 1 0 -1.004616 6.851811 10.484433 38 1 0 0.662292 5.848869 11.990680 39 1 0 3.167251 4.937586 8.618016 40 1 0 1.476118 5.923205 7.103261 41 1 0 1.956080 8.733254 2.410516 42 1 0 0.450905 10.982979 -0.913993 43 1 0 -1.596984 11.561106 0.438677 44 1 0 -0.943554 11.046099 4.882731 45 1 0 -0.223656 10.055661 6.165873 46 1 0 -0.469838 6.482156 3.610081 47 1 0 -2.246580 6.478264 3.596307 48 1 0 -1.352084 7.411005 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657309 4.243055 4.783706 0.000000 5 N 5.457420 3.892352 5.519514 2.831192 0.000000 6 N 5.954384 5.199174 6.141939 3.099757 1.351858 7 N 7.647130 5.328104 5.423255 4.425918 2.190393 8 N 2.553919 5.241695 7.437402 2.783589 4.357240 9 N 9.351044 12.652189 13.176777 9.014745 10.093923 10 C 7.234673 5.852693 6.038340 4.031957 2.081428 11 C 6.608477 4.021404 5.055860 3.740467 1.346163 12 C 4.090934 3.025071 5.796091 2.419829 1.445020 13 C 4.033542 2.886471 4.877463 1.401765 2.486856 14 C 2.846977 2.997429 5.891884 2.439366 3.844581 15 C 3.720814 3.816030 5.637314 2.943096 5.041746 16 C 1.735411 4.208420 7.182823 2.951202 4.266600 17 C 1.718988 6.302290 9.547699 5.001567 5.918650 18 C 2.540568 6.318599 8.806904 4.098760 5.320590 19 C 8.194541 11.539025 12.278787 7.984383 9.099815 20 C 3.987160 7.602872 9.506981 4.770108 6.011929 21 C 4.706511 8.671149 10.841314 6.078098 6.976844 22 C 6.080501 9.897091 11.638583 6.961502 7.877685 23 C 6.763046 10.175554 11.235107 6.767963 7.932903 24 C 6.292302 9.286401 9.952522 5.622320 7.096583 25 C 4.975339 7.971273 9.017703 4.492482 6.088347 26 C 5.258596 2.375871 3.621111 2.354238 2.988157 27 C 6.427487 3.624454 2.346125 2.639981 3.601069 28 C 7.596572 4.077689 1.341832 4.024515 4.605694 29 C 7.833828 3.615441 2.349018 4.937375 5.084698 30 C 6.909901 2.342864 3.606159 4.790533 4.668680 31 C 5.585900 1.356201 4.063618 3.680689 3.659288 32 H 8.025291 6.927669 6.686767 4.764228 3.122740 33 H 6.785060 3.404644 4.804649 4.206856 2.134918 34 H 4.161071 4.787424 5.732195 0.972175 3.181405 35 H 2.842369 2.270594 6.225243 3.355502 4.123208 36 H 2.456182 7.211417 10.626208 6.064419 6.843615 37 H 4.434249 8.667332 11.355523 6.574579 7.217395 38 H 6.781114 10.749789 12.675694 7.977848 8.713842 39 H 7.115222 9.737490 9.805943 5.812655 7.433548 40 H 4.912356 7.368173 8.028609 3.656128 5.614920 41 H 6.573997 4.512184 2.589265 2.239649 3.708518 42 H 8.868338 4.502383 2.591688 5.980165 6.046541 43 H 7.344743 2.553842 4.505050 5.759925 5.404802 44 H 4.135782 2.329996 6.124309 3.358677 2.077350 45 H 3.526215 3.860520 6.737922 2.721040 2.040443 46 H 4.215357 4.656484 5.524664 2.599152 5.152863 47 H 3.474431 4.393262 6.614867 3.929794 5.952885 48 H 4.613721 3.486336 4.917000 3.333115 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436399 6.398731 0.000000 9 N 9.100689 11.175444 7.627123 0.000000 10 C 1.319702 1.359452 5.716843 9.863462 0.000000 11 C 2.204624 1.319010 5.631366 11.256537 2.085748 12 C 2.431240 3.600223 3.344642 9.973144 3.468412 13 C 3.306407 4.366742 2.962405 9.985083 4.271135 14 C 4.622083 5.864337 2.476476 10.042619 5.717526 15 C 5.742167 6.868063 3.183282 10.375381 6.750401 16 C 4.726286 6.417829 1.301852 8.886860 5.984805 17 C 6.033280 8.042569 2.304955 7.760770 7.351773 18 C 5.232273 7.346796 1.379421 6.863855 6.534466 19 C 8.173237 10.307430 6.484835 1.159361 9.022300 20 C 5.595443 7.824908 2.463133 5.389185 6.814863 21 C 6.471199 8.728883 3.725670 4.831383 7.652937 22 C 7.183349 9.437157 4.870682 3.508400 8.254220 23 C 7.121645 9.323008 5.081258 2.595482 8.092810 24 C 6.330802 8.477038 4.247756 3.511519 7.298183 25 C 5.517817 7.689167 2.868505 4.834465 6.619311 26 C 4.024356 4.287821 4.429089 11.333672 4.617035 27 C 4.372401 4.324787 5.201066 11.518750 4.693308 28 C 5.442099 4.869226 6.552435 12.836609 5.519277 29 C 6.135271 5.351700 7.218101 13.914619 6.206419 30 C 5.893332 5.317948 6.687394 13.771192 6.148707 31 C 4.906090 4.807184 5.354913 12.545097 5.404218 32 H 2.098215 2.150214 6.342872 9.564127 1.080494 33 H 3.232648 2.146600 6.114373 12.199580 3.145692 34 H 3.202242 4.927500 1.966937 8.146777 4.305338 35 H 5.104494 6.116480 3.317562 10.935907 6.145197 36 H 6.901369 8.940216 3.346979 7.715122 8.209248 37 H 6.826935 9.047441 4.063643 5.635277 8.037861 38 H 7.997718 10.237909 5.828308 3.487440 9.038820 39 H 6.603447 8.626229 4.888793 3.493174 7.444760 40 H 5.139389 7.188742 2.523421 5.649301 6.209935 41 H 4.155198 4.372994 4.953637 10.722328 4.479349 42 H 7.073281 6.061233 8.293277 14.919005 7.018069 43 H 6.690714 6.008195 7.443077 14.676156 6.926332 44 H 3.255770 3.979197 4.044516 10.890366 4.123806 45 H 2.502194 4.191024 2.731038 9.126954 3.740113 46 H 5.628959 6.876470 3.004058 9.653204 6.615570 47 H 6.645650 7.868866 3.484515 10.566670 7.719462 48 H 6.080906 6.860949 4.186629 11.334618 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762291 2.551279 1.564316 0.000000 15 C 5.832533 3.921637 2.558873 1.535388 0.000000 16 C 5.436215 2.965916 2.521941 1.506184 2.487805 17 C 7.210442 4.769470 4.811998 3.916854 4.687009 18 C 6.649010 4.352010 4.261481 3.669976 4.361557 19 C 10.301154 8.900618 8.905056 8.914999 9.277653 20 C 7.345719 5.317532 5.269168 4.933198 5.495953 21 C 8.312686 6.334467 6.497544 6.138747 6.788599 22 C 9.181239 7.409092 7.562010 7.335801 7.902920 23 C 9.185259 7.609019 7.601143 7.532384 7.942861 24 C 8.317283 6.786449 6.583933 6.592430 6.877371 25 C 7.354856 5.599151 5.334715 5.232529 5.566715 26 C 3.216465 2.511380 1.526214 2.538027 3.006610 27 C 3.576539 3.563399 2.531939 3.630150 3.686234 28 C 4.216915 4.698323 3.806014 4.781103 4.692898 29 C 4.543103 5.059324 4.349490 5.134536 5.135804 30 C 4.259464 4.380692 3.848675 4.428380 4.669339 31 C 3.604032 3.107279 2.563102 3.124892 3.632417 32 H 3.128629 4.454070 5.201112 6.624743 7.603793 33 H 1.080631 2.860859 3.519082 4.817727 5.829453 34 H 4.300701 2.633963 1.925158 2.514949 3.107310 35 H 4.893977 2.756401 2.167180 1.092588 2.155763 36 H 8.136124 5.727737 5.871006 4.953767 5.687195 37 H 8.550322 6.477438 6.781743 6.302589 7.069207 38 H 10.009020 8.260504 8.517895 8.265961 8.884863 39 H 8.570547 7.253303 6.931604 7.069099 7.214367 40 H 6.821206 5.133860 4.631714 4.609495 4.785475 41 H 3.857954 3.799344 2.721948 3.871903 3.835833 42 H 5.366758 6.103511 5.432286 6.186892 6.105136 43 H 4.927930 5.063784 4.697642 5.102191 5.382964 44 H 2.751295 1.090912 2.188850 2.817113 4.234469 45 H 3.312672 1.090596 2.180958 2.755735 4.191774 46 H 5.994960 4.213036 2.775189 2.167291 1.091779 47 H 6.796047 4.718852 3.511429 2.173522 1.092624 48 H 5.799537 4.243881 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716972 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793709 24 C 5.537283 4.937722 3.764166 2.455449 2.420117 25 C 4.154425 3.755273 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754611 10.281933 6.760439 27 C 4.885348 7.247013 6.567745 10.532138 7.383050 28 C 6.141401 8.539977 7.921681 11.870668 8.765022 29 C 6.585694 8.989284 8.557560 12.909191 9.551823 30 C 5.872032 8.206542 7.956218 12.714928 9.086100 31 C 4.524480 6.840034 6.597474 11.468014 7.751225 32 H 6.774316 7.957640 7.052843 8.817804 7.121574 33 H 5.701587 7.617238 7.188097 11.214189 8.035757 34 H 2.487022 4.230352 3.210626 7.090608 3.800892 35 H 2.119610 4.263430 4.327904 9.794816 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822162 2.755157 2.728328 4.586172 2.159835 38 H 6.860844 5.079870 4.649977 2.672742 3.404138 39 H 6.179310 5.874422 4.633319 2.675160 3.403462 40 H 3.774508 4.019698 2.683993 4.596739 2.149219 41 H 4.908748 7.154322 6.300320 9.778814 6.929024 42 H 7.651473 10.057411 9.635884 13.929382 10.624356 43 H 6.513394 8.760464 8.651378 13.601946 9.856090 44 H 3.364949 5.100219 4.956952 9.801731 6.065842 45 H 2.568497 3.917407 3.500295 8.041172 4.420143 46 H 2.772273 4.813599 4.207724 8.592619 5.106691 47 H 2.698931 4.504267 4.415915 9.460080 5.607680 48 H 3.440136 5.718222 5.414469 10.252810 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386187 0.000000 26 C 8.013334 9.053792 9.017382 7.926568 6.721320 27 C 8.694430 9.601433 9.366923 8.164337 7.084964 28 C 10.077657 10.985419 10.729321 9.507209 8.451363 29 C 10.826231 11.833642 11.705052 10.538862 9.401737 30 C 10.295036 11.402327 11.435767 10.363497 9.137747 31 C 8.936944 10.068063 10.160366 9.137831 7.880399 32 H 7.866710 8.298188 8.033251 7.295626 6.810065 33 H 9.035085 9.989338 10.047235 9.157458 8.112845 34 H 5.114262 5.997734 5.838534 4.730276 3.554184 35 H 6.792628 8.061669 8.388935 7.537091 6.164097 36 H 2.942401 4.260642 5.270331 5.276465 4.277077 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051462 8.684887 7.429755 6.452050 42 H 11.904654 12.901152 12.745072 11.559519 10.443938 43 H 11.017385 12.176829 12.294172 11.268720 10.010360 44 H 7.000559 8.154987 8.480599 7.728971 6.503504 45 H 5.335888 6.428312 6.731715 6.032341 4.856127 46 H 6.466305 7.451890 7.321321 6.158933 4.928227 47 H 6.815228 7.969922 8.110011 7.133830 5.818973 48 H 7.846044 8.947724 8.940573 7.825810 6.543757 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593569 5.534365 6.330490 7.105617 7.152854 33 H 3.019777 3.469963 3.845133 3.858316 3.447573 34 H 3.197826 3.606702 4.991609 5.875737 5.636249 35 H 2.754179 4.036326 4.995205 5.050251 4.094281 36 H 7.295969 8.321790 9.609460 10.027791 9.200210 37 H 8.305061 9.126349 10.494362 11.127877 10.472513 38 H 10.023830 10.615963 12.000491 12.818262 12.341278 39 H 8.158860 8.213237 9.504305 10.629259 10.594882 40 H 5.918615 6.168125 7.513252 8.512981 8.339957 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975961 4.909028 4.966077 4.040701 45 H 3.460738 4.470272 5.690244 6.117328 5.424887 46 H 3.333220 3.681705 4.778965 5.486075 5.257823 47 H 4.013778 4.746859 5.674723 6.000390 5.437285 48 H 2.671092 3.207122 3.963393 4.282216 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445917 0.000000 33 H 2.996480 4.159736 0.000000 34 H 4.437078 4.940150 4.869725 0.000000 35 H 2.818410 7.125875 4.747582 3.513630 0.000000 36 H 7.836488 8.765747 8.550621 5.269027 5.208827 37 H 9.093225 8.317913 9.210042 5.642261 6.802837 38 H 10.992911 9.038535 10.823477 7.017090 8.929195 39 H 9.444482 7.353309 9.433157 5.014704 8.076480 40 H 7.139853 6.469335 7.535061 2.781769 5.624277 41 H 3.366510 5.177409 4.032943 3.162784 4.519467 42 H 3.386875 7.870655 4.620460 6.928486 6.058368 43 H 2.134827 7.948883 3.989402 6.558164 4.566267 44 H 2.807692 5.157417 2.724685 3.622858 2.577267 45 H 4.108365 4.585922 3.808686 2.526588 3.065616 46 H 4.264093 7.361921 6.146343 2.675817 3.060784 47 H 4.441081 8.569707 6.762602 3.924966 2.517528 48 H 3.087273 7.838014 5.632244 3.766528 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338934 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286953 4.955022 4.298850 0.000000 40 H 4.741850 4.295193 4.955271 2.475047 0.000000 41 H 8.230033 8.803051 10.088267 7.376116 5.490774 42 H 11.091918 12.211029 13.890082 11.609673 9.535656 43 H 9.704476 11.110607 13.083683 11.552945 9.254543 44 H 5.990862 6.998204 8.950580 8.256209 6.085195 45 H 4.823624 5.433647 7.239502 6.611047 4.565646 46 H 5.825028 6.905024 8.480402 6.379148 4.037509 47 H 5.396773 7.009158 8.906356 7.543263 5.144443 48 H 6.716265 8.127397 9.939376 8.087542 5.699659 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962425 4.521263 0.000000 45 H 4.539022 7.172131 6.078912 1.773605 0.000000 46 H 3.520153 6.447668 6.092946 4.761682 4.400298 47 H 4.914614 6.921828 6.018961 4.921166 4.846923 48 H 3.562725 5.185060 4.589837 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986125518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561626040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2855 2448. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 0.000000179 0.000000055 2 9 0.000000085 0.000000837 0.000000591 3 9 -0.000000151 0.000000913 0.000000096 4 8 -0.000000084 0.000000270 -0.000000105 5 7 0.000000417 -0.000000116 0.000000768 6 7 0.000000341 -0.000000223 0.000000288 7 7 0.000000623 0.000000000 0.000000622 8 7 -0.000000110 -0.000000268 -0.000000293 9 7 -0.000000084 -0.000001769 -0.000001039 10 6 0.000000317 -0.000000608 0.000000654 11 6 0.000000154 -0.000000055 0.000000610 12 6 0.000000352 0.000000243 0.000000403 13 6 0.000000089 0.000000335 0.000000260 14 6 -0.000000052 0.000000475 0.000000040 15 6 -0.000000337 0.000000625 -0.000000265 16 6 -0.000000372 0.000000349 -0.000000042 17 6 0.000000058 -0.000000135 -0.000000150 18 6 -0.000000088 -0.000000403 -0.000000072 19 6 -0.000000441 -0.000001583 -0.000001291 20 6 -0.000000118 -0.000000677 -0.000000481 21 6 -0.000000018 -0.000000952 -0.000000407 22 6 0.000000090 -0.000001381 -0.000000678 23 6 -0.000000020 -0.000001329 -0.000000645 24 6 -0.000000241 -0.000000934 -0.000000596 25 6 -0.000000115 -0.000000750 -0.000000593 26 6 0.000000042 0.000000602 0.000000184 27 6 -0.000000173 0.000000634 0.000000200 28 6 -0.000000097 0.000000877 0.000000211 29 6 -0.000000048 0.000001154 0.000000426 30 6 0.000000008 0.000001110 0.000000618 31 6 0.000000167 0.000000854 0.000000502 32 1 0.000000460 -0.000000605 0.000000463 33 1 0.000000429 0.000000414 0.000000777 34 1 -0.000000116 -0.000000080 -0.000000210 35 1 0.000000003 0.000000612 0.000000223 36 1 -0.000000014 -0.000000343 -0.000000093 37 1 0.000000013 -0.000000926 -0.000000296 38 1 0.000000004 -0.000001452 -0.000000635 39 1 -0.000000330 -0.000000991 -0.000000924 40 1 -0.000000256 -0.000000465 -0.000000614 41 1 -0.000000134 0.000000468 -0.000000025 42 1 -0.000000019 0.000001361 0.000000506 43 1 0.000000098 0.000001339 0.000000763 44 1 0.000000368 0.000000291 0.000000636 45 1 0.000000238 -0.000000036 0.000000351 46 1 -0.000000371 0.000000514 -0.000000384 47 1 -0.000000367 0.000000744 -0.000000293 48 1 -0.000000315 0.000000878 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000460 RMS 0.000000087 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 DE= -1.22D-10 DEPred=-1.43D-11 R= 8.50D+00 Trust test= 8.50D+00 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00023 0.00249 0.00276 0.00394 Eigenvalues --- 0.00449 0.00873 0.00954 0.01198 0.01318 Eigenvalues --- 0.01416 0.01716 0.01821 0.01849 0.02007 Eigenvalues --- 0.02031 0.02070 0.02097 0.02126 0.02163 Eigenvalues --- 0.02175 0.02195 0.02229 0.02247 0.02279 Eigenvalues --- 0.02391 0.02397 0.02463 0.02581 0.02668 Eigenvalues --- 0.02745 0.02931 0.03397 0.03751 0.04320 Eigenvalues --- 0.04402 0.04720 0.04934 0.05360 0.05480 Eigenvalues --- 0.05543 0.05611 0.05842 0.05899 0.06781 Eigenvalues --- 0.07160 0.07953 0.08357 0.08768 0.10751 Eigenvalues --- 0.11849 0.12042 0.13253 0.14034 0.14550 Eigenvalues --- 0.14663 0.15402 0.15566 0.15685 0.15920 Eigenvalues --- 0.15931 0.15961 0.16019 0.16117 0.16279 Eigenvalues --- 0.16818 0.17354 0.18366 0.19830 0.20120 Eigenvalues --- 0.20599 0.21240 0.21886 0.22215 0.22418 Eigenvalues --- 0.22979 0.23283 0.23552 0.23865 0.24260 Eigenvalues --- 0.24729 0.24889 0.26365 0.27003 0.27788 Eigenvalues --- 0.28343 0.28676 0.29311 0.30971 0.31433 Eigenvalues --- 0.32154 0.32683 0.33316 0.33724 0.33962 Eigenvalues --- 0.34348 0.34591 0.34693 0.34867 0.35183 Eigenvalues --- 0.35415 0.35475 0.35536 0.35663 0.35757 Eigenvalues --- 0.35909 0.36069 0.36216 0.36571 0.36784 Eigenvalues --- 0.37429 0.39160 0.39838 0.41206 0.41318 Eigenvalues --- 0.41863 0.42745 0.43564 0.44327 0.45205 Eigenvalues --- 0.45580 0.46542 0.47033 0.47477 0.47825 Eigenvalues --- 0.48051 0.49245 0.49780 0.51282 0.51737 Eigenvalues --- 0.52613 0.54450 0.55065 0.56184 0.59744 Eigenvalues --- 0.63349 0.67491 1.26408 Eigenvalue 1 is 9.16D-10 Eigenvector: D19 D18 D16 D17 D59 1 0.33029 0.30112 0.23683 0.23320 0.21672 D15 D62 D57 D58 D60 1 0.20766 0.19898 0.19781 0.18830 0.18007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 119 118 117 116 115 RFO step: Lambda=-3.84056171D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.22089 0.20517 0.09022 0.14583 0.33789 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.023909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925191 6.666769 2 9 0 -2.032091 10.800162 2.837362 3 9 0 2.387659 9.510124 -0.021442 4 8 0 1.075908 8.398692 4.442613 5 7 0 1.120317 11.153822 5.092953 6 7 0 2.125785 10.890944 5.957504 7 7 0 2.739704 12.499719 4.489657 8 7 0 -0.505169 7.357801 6.483466 9 7 0 3.779309 4.284764 11.994617 10 6 0 3.068355 11.722578 5.555560 11 6 0 1.508182 12.107789 4.225967 12 6 0 -0.107265 10.392682 5.135212 13 6 0 -0.066063 9.168018 4.179971 14 6 0 -1.360503 8.308929 4.362932 15 6 0 -1.357666 7.090933 3.428109 16 6 0 -1.491127 7.853091 5.792527 17 6 0 -2.205360 7.240738 8.035390 18 6 0 -0.886389 7.012524 7.763411 19 6 0 2.993015 4.749988 11.280876 20 6 0 0.113073 6.438024 8.683196 21 6 0 -0.104016 6.415775 10.065685 22 6 0 0.834644 5.860875 10.920546 23 6 0 2.016612 5.324448 10.398221 24 6 0 2.249139 5.351201 9.019366 25 6 0 1.301610 5.904905 8.172541 26 6 0 0.048616 9.657472 2.738923 27 6 0 1.174557 9.344551 1.979877 28 6 0 1.292241 9.826354 0.686067 29 6 0 0.322391 10.622754 0.099415 30 6 0 -0.806460 10.941925 0.845695 31 6 0 -0.921977 10.458226 2.137353 32 1 0 4.026165 11.775233 6.052846 33 1 0 0.868622 12.478534 3.437758 34 1 0 0.945591 7.984807 5.312577 35 1 0 -2.220464 8.939499 4.125033 36 1 0 -2.753205 7.027959 8.941069 37 1 0 -1.004600 6.851825 10.484436 38 1 0 0.662309 5.848870 11.990673 39 1 0 3.167246 4.937577 8.617994 40 1 0 1.476109 5.923204 7.103247 41 1 0 1.956082 8.733255 2.410538 42 1 0 0.450928 10.982967 -0.913991 43 1 0 -1.596970 11.561102 0.438669 44 1 0 -0.943552 11.046104 4.882721 45 1 0 -0.223678 10.055674 6.165878 46 1 0 -0.469841 6.482146 3.610121 47 1 0 -2.246582 6.478263 3.596298 48 1 0 -1.352048 7.410988 2.383751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883088 0.000000 3 F 8.726245 5.419515 0.000000 4 O 4.657311 4.243058 4.783697 0.000000 5 N 5.457417 3.892357 5.519505 2.831193 0.000000 6 N 5.954388 5.199179 6.141909 3.099751 1.351858 7 N 7.647126 5.328095 5.423249 4.425930 2.190392 8 N 2.553919 5.241700 7.437390 2.783584 4.357236 9 N 9.351044 12.652198 13.176750 9.014740 10.093917 10 C 7.234676 5.852692 6.038315 4.031962 2.081428 11 C 6.608469 4.021399 5.055870 3.740481 1.346164 12 C 4.090934 3.025080 5.796087 2.419832 1.445018 13 C 4.033543 2.886479 4.877464 1.401763 2.486855 14 C 2.846985 2.997438 5.891886 2.439365 3.844582 15 C 3.720827 3.816046 5.637317 2.943083 5.041743 16 C 1.735410 4.208428 7.182824 2.951205 4.266599 17 C 1.718989 6.302303 9.547695 5.001562 5.918639 18 C 2.540569 6.318607 8.806891 4.098752 5.320580 19 C 8.194542 11.539031 12.278752 7.984371 9.099807 20 C 3.987161 7.602878 9.506959 4.770096 6.011917 21 C 4.706513 8.671158 10.841290 6.078085 6.976830 22 C 6.080503 9.897100 11.638555 6.961490 7.877673 23 C 6.763049 10.175560 11.235075 6.767951 7.932894 24 C 6.292304 9.286403 9.952488 5.622307 7.096574 25 C 4.975341 7.971276 9.017674 4.492469 6.088338 26 C 5.258602 2.375872 3.621111 2.354234 2.988154 27 C 6.427492 3.624455 2.346126 2.639972 3.601062 28 C 7.596580 4.077689 1.341832 4.024507 4.605689 29 C 7.833839 3.615440 2.349018 4.937368 5.084696 30 C 6.909914 2.342862 3.606159 4.790528 4.668679 31 C 5.585913 1.356202 4.063617 3.680686 3.659288 32 H 8.025295 6.927667 6.686733 4.764231 3.122739 33 H 6.785050 3.404636 4.804685 4.206877 2.134920 34 H 4.161073 4.787432 5.732182 0.972173 3.181418 35 H 2.842382 2.270605 6.225244 3.355503 4.123217 36 H 2.456182 7.211433 10.626204 6.064414 6.843604 37 H 4.434252 8.667344 11.355503 6.574568 7.217378 38 H 6.781116 10.749799 12.675666 7.977835 8.713830 39 H 7.115224 9.737489 9.805905 5.812642 7.433541 40 H 4.912359 7.368172 8.028581 3.656115 5.614912 41 H 6.573997 4.512184 2.589268 2.239636 3.708504 42 H 8.868350 4.502382 2.591686 5.980158 6.046540 43 H 7.344757 2.553837 4.505051 5.759920 5.404802 44 H 4.135792 2.330000 6.124297 3.358676 2.077343 45 H 3.526207 3.860523 6.737925 2.721058 2.040446 46 H 4.215348 4.656505 5.524690 2.599141 5.152859 47 H 3.474456 4.393267 6.614863 3.929788 5.952885 48 H 4.613746 3.486362 4.916984 3.333083 5.240341 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436401 6.398734 0.000000 9 N 9.100686 11.175451 7.627129 0.000000 10 C 1.319702 1.359451 5.716849 9.863468 0.000000 11 C 2.204624 1.319010 5.631365 11.256539 2.085748 12 C 2.431243 3.600219 3.344641 9.973142 3.468412 13 C 3.306402 4.366745 2.962396 9.985076 4.271135 14 C 4.622084 5.864339 2.476470 10.042618 5.717530 15 C 5.742156 6.868063 3.183266 10.375363 6.750396 16 C 4.726290 6.417830 1.301853 8.886866 5.984811 17 C 6.033277 8.042560 2.304955 7.760768 7.351770 18 C 5.232268 7.346790 1.379421 6.863856 6.534464 19 C 8.173231 10.307432 6.484838 1.159361 9.022302 20 C 5.595436 7.824903 2.463134 5.389185 6.814860 21 C 6.471190 8.728873 3.725672 4.831377 7.652930 22 C 7.183343 9.437152 4.870684 3.508391 8.254218 23 C 7.121640 9.323009 5.081261 2.595481 8.092811 24 C 6.330794 8.477041 4.247758 3.511528 7.298186 25 C 5.517810 7.689169 2.868507 4.834472 6.619312 26 C 4.024345 4.287820 4.429082 11.333664 4.617027 27 C 4.372378 4.324786 5.201055 11.518733 4.693293 28 C 5.442077 4.869223 6.552425 12.836589 5.519258 29 C 6.135256 5.351694 7.218094 13.914605 6.206404 30 C 5.893323 5.317938 6.687390 13.771185 6.148694 31 C 4.906084 4.807175 5.354910 12.545094 5.404209 32 H 2.098214 2.150214 6.342880 9.564137 1.080493 33 H 3.232650 2.146599 6.114372 12.199582 3.145692 34 H 3.202252 4.927522 1.966932 8.146774 4.305358 35 H 5.104505 6.116485 3.317561 10.935913 6.145206 36 H 6.901366 8.940206 3.346979 7.715116 8.209244 37 H 6.826925 9.047425 4.063644 5.635267 8.037850 38 H 7.997711 10.237900 5.828311 3.487424 9.038816 39 H 6.603439 8.626236 4.888796 3.493189 7.444764 40 H 5.139381 7.188747 2.523423 5.649311 6.209938 41 H 4.155165 4.372992 4.953622 10.722304 4.479327 42 H 7.073264 6.061225 8.293270 14.918988 7.018050 43 H 6.690707 6.008181 7.443073 14.676151 6.926319 44 H 3.255774 3.979179 4.044520 10.890372 4.123800 45 H 2.502214 4.191027 2.731047 9.126966 3.740126 46 H 5.628941 6.876478 3.004020 9.653162 6.615565 47 H 6.645648 7.868867 3.484515 10.566672 7.719463 48 H 6.080882 6.860937 4.186609 11.334586 6.941912 11 12 13 14 15 11 C 0.000000 12 C 2.525468 0.000000 13 C 3.335058 1.553700 0.000000 14 C 4.762295 2.551284 1.564316 0.000000 15 C 5.832539 3.921639 2.558871 1.535389 0.000000 16 C 5.436213 2.965916 2.521939 1.506184 2.487804 17 C 7.210429 4.769465 4.811991 3.916856 4.687011 18 C 6.649001 4.352004 4.261471 3.669974 4.361548 19 C 10.301151 8.900614 8.905044 8.914995 9.277630 20 C 7.345710 5.317525 5.269155 4.933193 5.495936 21 C 8.312672 6.334459 6.497532 6.138745 6.788586 22 C 9.181230 7.409086 7.561998 7.335798 7.902904 23 C 9.185256 7.609016 7.601131 7.532380 7.942839 24 C 8.317281 6.786444 6.583919 6.592423 6.877345 25 C 7.354854 5.599146 5.334702 5.232523 5.566691 26 C 3.216471 2.511381 1.526217 2.538029 3.006614 27 C 3.576550 3.563395 2.531939 3.630151 3.686234 28 C 4.216926 4.698322 3.806016 4.781105 4.692901 29 C 4.543111 5.059326 4.349493 5.134539 5.135810 30 C 4.259465 4.380695 3.848679 4.428384 4.669350 31 C 3.604031 3.107283 2.563107 3.124898 3.632429 32 H 3.128629 4.454070 5.201111 6.624746 7.603785 33 H 1.080630 2.860853 3.519095 4.817733 5.829468 34 H 4.300722 2.633976 1.925157 2.514945 3.107286 35 H 4.893982 2.756413 2.167184 1.092588 2.155765 36 H 8.136110 5.727732 5.871000 4.953770 5.687198 37 H 8.550303 6.477429 6.781732 6.302589 7.069200 38 H 10.009007 8.260498 8.517883 8.265959 8.884848 39 H 8.570550 7.253300 6.931591 7.069092 7.214338 40 H 6.821207 5.133856 4.631701 4.609488 4.785448 41 H 3.857963 3.799335 2.721945 3.871903 3.835830 42 H 5.366766 6.103513 5.432289 6.186896 6.105143 43 H 4.927926 5.063787 4.697645 5.102194 5.382976 44 H 2.751272 1.090911 2.188847 2.817118 4.234474 45 H 3.312669 1.090596 2.180963 2.755740 4.191778 46 H 5.994973 4.213034 2.775189 2.167288 1.091780 47 H 6.796050 4.718857 3.511427 2.173523 1.092623 48 H 5.799536 4.243880 2.822644 2.173368 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736845 6.615143 5.704507 0.000000 20 C 3.596088 2.537545 1.474781 4.229831 0.000000 21 C 4.716974 3.036166 2.503734 3.720637 1.399607 22 C 5.972832 4.412456 3.775679 2.454073 2.420640 23 C 6.317491 5.203862 4.268400 1.436122 2.793711 24 C 5.537286 4.937724 3.764167 2.455451 2.420118 25 C 4.154429 3.755276 2.486271 3.722423 1.399144 26 C 3.866664 6.242882 5.754604 10.281919 6.760428 27 C 4.885348 7.247007 6.567733 10.532112 7.383031 28 C 6.141403 8.539975 7.921670 11.870640 8.765004 29 C 6.585696 8.989285 8.557555 12.909170 9.551810 30 C 5.872035 8.206547 7.956216 12.714916 9.086093 31 C 4.524484 6.840040 6.597474 11.468006 7.751221 32 H 6.774325 7.957640 7.052845 8.817810 7.121575 33 H 5.701585 7.617224 7.188088 11.214186 8.035748 34 H 2.487025 4.230347 3.210618 7.090599 3.800881 35 H 2.119611 4.263439 4.327908 9.794818 5.699090 36 H 3.490989 1.079659 2.207288 6.609304 2.937699 37 H 4.822163 2.755159 2.728328 4.586171 2.159836 38 H 6.860846 5.079870 4.649978 2.672740 3.404139 39 H 6.179314 5.874424 4.633321 2.675162 3.403463 40 H 3.774513 4.019701 2.683995 4.596741 2.149220 41 H 4.908745 7.154311 6.300302 9.778781 6.928998 42 H 7.651475 10.057414 9.635878 13.929358 10.624343 43 H 6.513397 8.760471 8.651378 13.601937 9.856085 44 H 3.364954 5.100225 4.956956 9.801736 6.065845 45 H 2.568499 3.917397 3.500294 8.041183 4.420145 46 H 2.772257 4.813574 4.207687 8.592569 5.106646 47 H 2.698941 4.504287 4.415925 9.460077 5.607685 48 H 3.440138 5.718229 5.414458 10.252771 6.540355 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786654 2.423850 1.398580 0.000000 25 C 2.412627 2.787746 2.408695 1.386186 0.000000 26 C 8.013323 9.053781 9.017370 7.926553 6.721306 27 C 8.694411 9.601412 9.366899 8.164311 7.084941 28 C 10.077640 10.985398 10.729296 9.507182 8.451339 29 C 10.826220 11.833628 11.705034 10.538840 9.401719 30 C 10.295032 11.402320 11.435756 10.363483 9.137735 31 C 8.936942 10.068060 10.160360 9.137822 7.880391 32 H 7.866707 8.298189 8.033257 7.295632 6.810070 33 H 9.035070 9.989328 10.047232 9.157458 8.112844 34 H 5.114252 5.997725 5.838524 4.730264 3.554171 35 H 6.792635 8.061675 8.388939 7.537090 6.164097 36 H 2.942402 4.260643 5.270332 5.276466 4.277080 37 H 1.084686 2.134243 3.386449 3.871062 3.400018 38 H 2.148072 1.083981 2.155240 3.405050 3.871689 39 H 3.870663 3.405181 2.154724 1.084022 2.148196 40 H 3.393444 3.871322 3.392271 2.143892 1.083593 41 H 8.259298 9.051432 8.684855 7.429723 6.452021 42 H 11.904642 12.901137 12.745051 11.559495 10.443918 43 H 11.017384 12.176825 12.294165 11.268708 10.010350 44 H 7.000564 8.154993 8.480605 7.728973 6.503506 45 H 5.335886 6.428316 6.731725 6.032353 4.856138 46 H 6.466262 7.451844 7.321272 6.158882 4.928176 47 H 6.815238 7.969927 8.110010 7.133824 5.818970 48 H 7.846027 8.947700 8.940539 7.825768 6.543720 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823778 2.428194 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384084 32 H 5.593559 5.534344 6.330465 7.105596 7.152838 33 H 3.019797 3.469995 3.845168 3.858344 3.447587 34 H 3.197823 3.606691 4.991599 5.875730 5.636246 35 H 2.754181 4.036327 4.995207 5.050253 4.094286 36 H 7.295968 8.321785 9.609459 10.027795 9.200218 37 H 8.305053 9.126332 10.494348 11.127869 10.472512 38 H 10.023819 10.615942 12.000471 12.818249 12.341273 39 H 8.158844 8.213210 9.504275 10.629233 10.594864 40 H 5.918600 6.168101 7.513227 8.512960 8.339942 41 H 2.144864 1.081634 2.146940 3.403004 3.867634 42 H 3.906734 3.403310 2.146100 1.083175 2.163147 43 H 3.409241 3.869080 3.379067 2.163224 1.083493 44 H 2.740176 3.975949 4.909018 4.966070 4.040696 45 H 3.460742 4.470276 5.690248 6.117331 5.424889 46 H 3.333238 3.681725 4.778990 5.486102 5.257850 47 H 4.013775 4.746854 5.674718 6.000385 5.437283 48 H 2.671085 3.207104 3.963381 4.282216 3.889833 31 32 33 34 35 31 C 0.000000 32 H 6.445906 0.000000 33 H 2.996488 4.159735 0.000000 34 H 4.437078 4.940169 4.869749 0.000000 35 H 2.818417 7.125885 4.747586 3.513631 0.000000 36 H 7.836497 8.765746 8.550604 5.269023 5.208838 37 H 9.093226 8.317905 9.210021 5.642253 6.802846 38 H 10.992909 9.038534 10.823463 7.017082 8.929203 39 H 9.444470 7.353316 9.433162 5.014692 8.076478 40 H 7.139843 6.469341 7.535065 2.781754 5.624273 41 H 3.366509 5.177382 4.032972 3.162768 4.519466 42 H 3.386875 7.870630 4.620488 6.928478 6.058371 43 H 2.134825 7.948866 3.989406 6.558161 4.566271 44 H 2.807688 5.157413 2.724655 3.622869 2.577282 45 H 4.108368 4.585938 3.808676 2.526619 3.065624 46 H 4.264116 7.361912 6.146370 2.675779 3.060784 47 H 4.441082 8.569707 6.762609 3.924953 2.517523 48 H 3.087286 7.837989 5.632258 3.766488 2.474380 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728221 2.460336 0.000000 39 H 6.286955 4.955023 4.298851 0.000000 40 H 4.741853 4.295195 4.955272 2.475047 0.000000 41 H 8.230021 8.803025 10.088236 7.376083 5.490745 42 H 11.091923 12.211021 13.890068 11.609645 9.535633 43 H 9.704487 11.110609 13.083682 11.552929 9.254529 44 H 5.990870 6.998209 8.950587 8.256211 6.085196 45 H 4.823614 5.433639 7.239503 6.611062 4.565659 46 H 5.825004 6.904987 8.480357 6.379097 4.037458 47 H 5.396795 7.009173 8.906363 7.543253 5.144435 48 H 6.716276 8.127391 9.939355 8.087493 5.699615 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521471 0.000000 44 H 4.457447 5.962418 4.521258 0.000000 45 H 4.539023 7.172134 6.078911 1.773602 0.000000 46 H 3.520169 6.447697 6.092973 4.761683 4.400295 47 H 4.914611 6.921823 6.018959 4.921173 4.846932 48 H 3.562700 5.185062 4.589857 4.430100 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329297 0.0729433 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989786483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565286885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000012 0.000003 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1365 254. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 0.000000432 -0.000000023 2 9 0.000000719 0.000000534 0.000000813 3 9 -0.000000075 0.000000677 -0.000000025 4 8 0.000000629 0.000000195 -0.000000266 5 7 0.000001055 0.000001090 0.000000122 6 7 -0.000000255 0.000000035 0.000000658 7 7 0.000000516 0.000000708 0.000001121 8 7 -0.000000933 0.000000311 0.000000718 9 7 0.000000128 -0.000002164 -0.000001629 10 6 0.000000137 -0.000001159 -0.000000020 11 6 0.000001423 -0.000000525 0.000000856 12 6 -0.000000802 -0.000001066 0.000000669 13 6 -0.000000113 0.000001501 -0.000001630 14 6 -0.000000376 0.000000079 0.000000107 15 6 0.000000405 0.000000793 0.000000266 16 6 0.000001425 -0.000000855 -0.000000184 17 6 0.000000089 -0.000000452 0.000000172 18 6 -0.000000130 -0.000000612 -0.000000685 19 6 -0.000000334 -0.000001367 0.000000240 20 6 0.000000475 -0.000000807 -0.000000129 21 6 -0.000000092 -0.000001198 -0.000001351 22 6 0.000000650 -0.000001285 -0.000000716 23 6 -0.000000745 -0.000000783 -0.000001854 24 6 0.000000118 -0.000001404 -0.000000210 25 6 -0.000001417 0.000000033 0.000000024 26 6 -0.000000293 0.000000660 0.000001059 27 6 0.000000265 0.000000968 -0.000000568 28 6 -0.000000586 0.000001078 0.000000866 29 6 0.000000459 0.000001151 0.000000606 30 6 0.000000207 0.000001275 -0.000000174 31 6 -0.000000970 0.000000576 0.000001454 32 1 0.000000820 -0.000000634 0.000000502 33 1 0.000000084 0.000000217 0.000000730 34 1 -0.000000402 -0.000000308 0.000001288 35 1 0.000000020 0.000001146 -0.000000026 36 1 0.000000203 -0.000000182 -0.000000417 37 1 0.000000033 -0.000000920 -0.000000382 38 1 0.000000034 -0.000001513 -0.000000694 39 1 -0.000000527 -0.000000981 -0.000000870 40 1 -0.000000302 -0.000000588 -0.000000781 41 1 -0.000000239 0.000000391 -0.000000410 42 1 -0.000000181 0.000001370 0.000000564 43 1 0.000000243 0.000001267 0.000000614 44 1 -0.000000356 0.000000617 0.000000486 45 1 0.000000847 -0.000000406 0.000000068 46 1 -0.000000742 0.000000473 -0.000000705 47 1 -0.000000757 0.000000531 -0.000000142 48 1 -0.000000499 0.000001105 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002164 RMS 0.000000766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000365 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 DE= 1.52D-10 DEPred=-8.02D-12 R=-1.90D+01 Trust test=-1.90D+01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00051 0.00328 0.00375 0.00444 Eigenvalues --- 0.00632 0.00703 0.00857 0.01071 0.01405 Eigenvalues --- 0.01556 0.01710 0.01797 0.01854 0.01966 Eigenvalues --- 0.02023 0.02074 0.02113 0.02152 0.02158 Eigenvalues --- 0.02186 0.02192 0.02213 0.02238 0.02275 Eigenvalues --- 0.02307 0.02352 0.02416 0.02544 0.02686 Eigenvalues --- 0.02701 0.02807 0.03423 0.04203 0.04415 Eigenvalues --- 0.04583 0.04775 0.04975 0.05116 0.05443 Eigenvalues --- 0.05578 0.05674 0.05883 0.06734 0.06782 Eigenvalues --- 0.07481 0.07952 0.08208 0.08984 0.11703 Eigenvalues --- 0.11860 0.12851 0.13788 0.14491 0.14563 Eigenvalues --- 0.14985 0.15443 0.15574 0.15613 0.15808 Eigenvalues --- 0.15855 0.15964 0.16000 0.16122 0.16274 Eigenvalues --- 0.16769 0.16979 0.18079 0.18634 0.19602 Eigenvalues --- 0.20905 0.21533 0.21990 0.22230 0.22383 Eigenvalues --- 0.22722 0.23201 0.23520 0.23913 0.24165 Eigenvalues --- 0.24582 0.24925 0.26043 0.27032 0.27707 Eigenvalues --- 0.28056 0.28875 0.29560 0.30451 0.31147 Eigenvalues --- 0.31886 0.32670 0.32898 0.34141 0.34267 Eigenvalues --- 0.34531 0.34574 0.34643 0.35134 0.35292 Eigenvalues --- 0.35417 0.35458 0.35569 0.35610 0.35669 Eigenvalues --- 0.35962 0.36163 0.36379 0.36910 0.37256 Eigenvalues --- 0.38034 0.38367 0.39542 0.41041 0.41795 Eigenvalues --- 0.42271 0.42649 0.42730 0.44304 0.44906 Eigenvalues --- 0.46142 0.46522 0.47111 0.47381 0.48125 Eigenvalues --- 0.48676 0.49263 0.49959 0.50096 0.51089 Eigenvalues --- 0.51667 0.51930 0.53816 0.55660 0.60022 Eigenvalues --- 0.63921 0.66434 1.26943 Eigenvalue 1 is 7.62D-08 Eigenvector: D19 D73 D106 D18 A85 1 -0.20978 -0.20254 0.20120 -0.19950 -0.19635 D101 D17 D16 D102 D58 1 -0.18835 -0.17790 -0.16779 -0.16701 0.16478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 120 119 118 117 116 RFO step: Lambda=-7.07416840D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01824 0.28889 0.23815 0.24298 0.21174 Iteration 1 RMS(Cart)= 0.00002564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86724 0.00000 0.00000 0.00000 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1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92702 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 -0.00001 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92020 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14172 0.00000 -0.00001 0.00000 -0.00001 2.14171 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2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14009 0.00000 0.00002 0.00000 0.00001 3.14010 A85 3.14381 0.00000 0.00000 0.00001 0.00001 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 -0.00001 -0.00065 D2 3.12912 0.00000 0.00000 -0.00001 -0.00001 3.12912 D3 0.00839 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21052 0.00000 -0.00001 0.00001 0.00000 1.21052 D6 -0.90690 0.00000 -0.00001 0.00002 0.00001 -0.90689 D7 -3.00542 0.00000 -0.00001 0.00001 0.00000 -3.00542 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08191 0.00000 -0.00001 0.00000 -0.00001 3.08190 D10 -0.00844 0.00000 0.00000 -0.00001 -0.00001 -0.00845 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07602 0.00000 0.00000 0.00000 0.00000 -3.07602 D13 0.06940 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D50 2.03797 0.00000 0.00000 -0.00001 -0.00001 2.03796 D51 -1.06741 0.00000 0.00000 0.00000 0.00000 -1.06740 D52 -2.13562 0.00000 0.00000 -0.00001 -0.00001 -2.13562 D53 1.04219 0.00000 0.00000 0.00001 0.00000 1.04220 D54 1.00221 0.00000 -0.00002 -0.00002 -0.00004 1.00217 D55 3.10026 0.00000 -0.00002 -0.00002 -0.00004 3.10023 D56 -1.08980 0.00000 -0.00002 -0.00002 -0.00004 -1.08984 D57 -1.13639 0.00000 -0.00002 -0.00002 -0.00005 -1.13644 D58 0.96166 0.00000 -0.00002 -0.00002 -0.00005 0.96161 D59 3.05478 0.00000 -0.00003 -0.00002 -0.00005 3.05473 D60 3.07978 0.00000 -0.00002 -0.00002 -0.00004 3.07974 D61 -1.10535 0.00000 -0.00002 -0.00002 -0.00004 -1.10539 D62 0.98777 0.00000 -0.00003 -0.00002 -0.00005 0.98773 D63 2.36328 0.00000 0.00000 -0.00001 0.00000 2.36328 D64 -0.79132 0.00000 0.00001 -0.00001 0.00000 -0.79132 D65 -1.77248 0.00000 0.00001 -0.00001 0.00000 -1.77248 D66 1.35611 0.00000 0.00001 -0.00001 0.00000 1.35611 D67 0.30341 0.00000 0.00001 -0.00001 0.00000 0.30341 D68 -2.85119 0.00000 0.00001 -0.00001 0.00000 -2.85118 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D71 3.10201 0.00000 0.00000 0.00000 0.00001 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82942 0.00000 0.00000 0.00001 0.00001 2.82943 D74 -0.31146 0.00000 0.00000 0.00001 0.00001 -0.31145 D75 -0.32532 0.00000 0.00001 0.00001 0.00001 -0.32531 D76 2.81699 0.00000 0.00000 0.00000 0.00001 2.81700 D77 3.12943 0.00000 0.00001 -0.00001 0.00000 3.12943 D78 -0.03279 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01287 0.00000 0.00001 -0.00001 0.00000 -0.01287 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00339 0.00000 0.00000 0.00001 0.00000 0.00339 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00729 0.00000 0.00000 0.00001 0.00000 0.00729 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01747 D89 3.14010 0.00000 0.00000 -0.00001 -0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00000 -0.00001 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 0.00001 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00001 0.00001 -3.10661 D102 0.02492 0.00000 0.00001 0.00001 0.00002 0.02494 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00001 0.00000 0.00000 3.13224 D105 -0.02620 0.00000 0.00000 -0.00001 -0.00001 -0.02620 D106 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10457 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14067 0.00000 0.00000 0.00000 0.00000 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14119 0.00000 -0.00001 0.00000 0.00000 -3.14119 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 -0.00001 -0.00001 3.13230 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 -0.00001 -0.00870 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.356030D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988487 7.925202 6.666782 2 9 0 -2.032100 10.800146 2.837349 3 9 0 2.387666 9.510141 -0.021443 4 8 0 1.075914 8.398716 4.442623 5 7 0 1.120312 11.153845 5.092929 6 7 0 2.125770 10.890980 5.957496 7 7 0 2.739711 12.499725 4.489626 8 7 0 -0.505151 7.357809 6.483482 9 7 0 3.779290 4.284715 11.994628 10 6 0 3.068349 11.722600 5.555544 11 6 0 1.508193 12.107788 4.225925 12 6 0 -0.107271 10.392703 5.135193 13 6 0 -0.066062 9.168029 4.179964 14 6 0 -1.360494 8.308932 4.362942 15 6 0 -1.357668 7.090937 3.428119 16 6 0 -1.491106 7.853097 5.792539 17 6 0 -2.205345 7.240739 8.035402 18 6 0 -0.886375 7.012524 7.763422 19 6 0 2.992998 4.749956 11.280896 20 6 0 0.113079 6.438015 8.683210 21 6 0 -0.104024 6.415748 10.065695 22 6 0 0.834628 5.860837 10.920557 23 6 0 2.016603 5.324421 10.398237 24 6 0 2.249143 5.351191 9.019387 25 6 0 1.301620 5.904903 8.172559 26 6 0 0.048611 9.657469 2.738912 27 6 0 1.174558 9.344557 1.979869 28 6 0 1.292243 9.826363 0.686062 29 6 0 0.322391 10.622758 0.099408 30 6 0 -0.806467 10.941917 0.845683 31 6 0 -0.921985 10.458216 2.137340 32 1 0 4.026156 11.775257 6.052837 33 1 0 0.868640 12.478516 3.437701 34 1 0 0.945589 7.984843 5.312594 35 1 0 -2.220459 8.939501 4.125052 36 1 0 -2.753193 7.027959 8.941079 37 1 0 -1.004614 6.851791 10.484441 38 1 0 0.662282 5.848818 11.990681 39 1 0 3.167253 4.937575 8.618017 40 1 0 1.476129 5.923214 7.103267 41 1 0 1.956085 8.733264 2.410529 42 1 0 0.450928 10.982975 -0.913997 43 1 0 -1.596979 11.561089 0.438653 44 1 0 -0.943564 11.046119 4.882706 45 1 0 -0.223670 10.055698 6.165862 46 1 0 -0.469820 6.482171 3.610086 47 1 0 -2.246562 6.478245 3.596350 48 1 0 -1.352110 7.410995 2.383762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883087 0.000000 3 F 8.726249 5.419515 0.000000 4 O 4.657301 4.243055 4.783707 0.000000 5 N 5.457415 3.892357 5.519489 2.831184 0.000000 6 N 5.954372 5.199178 6.141907 3.099745 1.351858 7 N 7.647125 5.328111 5.423218 4.425913 2.190393 8 N 2.553917 5.241712 7.437404 2.783587 4.357254 9 N 9.351038 12.652227 13.176785 9.014767 10.093986 10 C 7.234663 5.852699 6.038302 4.031947 2.081428 11 C 6.608475 4.021410 5.055827 3.740460 1.346163 12 C 4.090933 3.025073 5.796079 2.419827 1.445020 13 C 4.033541 2.886473 4.877463 1.401763 2.486856 14 C 2.846979 2.997438 5.891896 2.439363 3.844582 15 C 3.720821 3.816032 5.637336 2.943098 5.041746 16 C 1.735411 4.208434 7.182830 2.951197 4.266602 17 C 1.718989 6.302313 9.547706 5.001563 5.918661 18 C 2.540567 6.318621 8.806905 4.098757 5.320608 19 C 8.194535 11.539060 12.278789 7.984400 9.099873 20 C 3.987157 7.602899 9.506981 4.770112 6.011962 21 C 4.706505 8.671182 10.841316 6.078104 6.976888 22 C 6.080495 9.897129 11.638587 6.961514 7.877741 23 C 6.763043 10.175588 11.235109 6.767978 7.932957 24 C 6.292301 9.286428 9.952520 5.622334 7.096627 25 C 4.975339 7.971296 9.017700 4.492490 6.088381 26 C 5.258600 2.375870 3.621111 2.354239 2.988157 27 C 6.427493 3.624453 2.346125 2.639982 3.601056 28 C 7.596584 4.077689 1.341832 4.024516 4.605676 29 C 7.833845 3.615441 2.349018 4.937375 5.084681 30 C 6.909919 2.342863 3.606159 4.790533 4.668671 31 C 5.585914 1.356202 4.063617 3.680689 3.659288 32 H 8.025277 6.927674 6.686724 4.764215 3.122740 33 H 6.785062 3.404650 4.804620 4.206852 2.134917 34 H 4.161051 4.787421 5.732196 0.972175 3.181408 35 H 2.842369 2.270608 6.225260 3.355498 4.123209 36 H 2.456183 7.211442 10.626216 6.064415 6.843627 37 H 4.434240 8.667367 11.355527 6.574582 7.217436 38 H 6.781106 10.749830 12.675700 7.977860 8.713902 39 H 7.115222 9.737512 9.805936 5.812668 7.433588 40 H 4.912359 7.368188 8.028601 3.656133 5.614941 41 H 6.573998 4.512183 2.589265 2.239649 3.708503 42 H 8.868358 4.502383 2.591688 5.980166 6.046523 43 H 7.344764 2.553842 4.505050 5.759925 5.404795 44 H 4.135790 2.330000 6.124297 3.358677 2.077351 45 H 3.526209 3.860521 6.737912 2.721040 2.040441 46 H 4.215378 4.656474 5.524657 2.599145 5.152851 47 H 3.474434 4.393280 6.614899 3.929788 5.952884 48 H 4.613718 3.486326 4.917047 3.333136 5.240361 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436406 6.398742 0.000000 9 N 9.100759 11.175517 7.627127 0.000000 10 C 1.319702 1.359452 5.716850 9.863538 0.000000 11 C 2.204623 1.319011 5.631379 11.256603 2.085748 12 C 2.431241 3.600223 3.344663 9.973200 3.468412 13 C 3.306404 4.366744 2.962413 9.985112 4.271134 14 C 4.622078 5.864339 2.476477 10.042626 5.717524 15 C 5.742161 6.868064 3.183277 10.375370 6.750398 16 C 4.726281 6.417830 1.301853 8.886864 5.984802 17 C 6.033283 8.042577 2.304956 7.760761 7.351777 18 C 5.232285 7.346810 1.379421 6.863852 6.534477 19 C 8.173301 10.307494 6.484838 1.159361 9.022367 20 C 5.595474 7.824939 2.463134 5.389183 6.814892 21 C 6.471242 8.728926 3.725672 4.831378 7.652979 22 C 7.183409 9.437217 4.870685 3.508393 8.254280 23 C 7.121704 9.323066 5.081261 2.595481 8.092870 24 C 6.330849 8.477083 4.247760 3.511522 7.298229 25 C 5.517852 7.689200 2.868508 4.834467 6.619343 26 C 4.024353 4.287824 4.429096 11.333699 4.617033 27 C 4.372384 4.324773 5.201069 11.518769 4.693291 28 C 5.442076 4.869202 6.552440 12.836625 5.519250 29 C 6.135252 5.351677 7.218110 13.914640 6.206396 30 C 5.893322 5.317938 6.687406 13.771220 6.148695 31 C 4.906087 4.807185 5.354925 12.545128 5.404216 32 H 2.098214 2.150215 6.342874 9.564207 1.080494 33 H 3.232648 2.146602 6.114387 12.199642 3.145693 34 H 3.202242 4.927505 1.966926 8.146802 4.305341 35 H 5.104490 6.116485 3.317563 10.935916 6.145196 36 H 6.901374 8.940226 3.346980 7.715108 8.209254 37 H 6.826974 9.047483 4.063642 5.635272 8.037900 38 H 7.997782 10.237974 5.828310 3.487430 9.038887 39 H 6.603490 8.626269 4.888796 3.493182 7.444803 40 H 5.139408 7.188759 2.523423 5.649305 6.209950 41 H 4.155178 4.372978 4.953635 10.722342 4.479327 42 H 7.073258 6.061204 8.293287 14.919024 7.018041 43 H 6.690705 6.008186 7.443092 14.676187 6.926323 44 H 3.255772 3.979196 4.044542 10.890426 4.123807 45 H 2.502195 4.191022 2.731066 9.127017 3.740112 46 H 5.628944 6.876455 3.004063 9.653202 6.615553 47 H 6.645640 7.868868 3.484491 10.566624 7.719455 48 H 6.080914 6.860964 4.186630 11.334621 6.941944 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335053 1.553701 0.000000 14 C 4.762294 2.551282 1.564315 0.000000 15 C 5.832534 3.921639 2.558873 1.535388 0.000000 16 C 5.436218 2.965923 2.521942 1.506185 2.487805 17 C 7.210454 4.769487 4.812004 3.916858 4.687010 18 C 6.649028 4.352035 4.261489 3.669977 4.361551 19 C 10.301212 8.900670 8.905080 8.915004 9.277640 20 C 7.345751 5.317568 5.269183 4.933200 5.495943 21 C 8.312730 6.334511 6.497562 6.138750 6.788587 22 C 9.181296 7.409144 7.562034 7.335806 7.902907 23 C 9.185314 7.609070 7.601166 7.532389 7.942848 24 C 8.317325 6.786493 6.583953 6.592434 6.877360 25 C 7.354889 5.599189 5.334731 5.232532 5.566705 26 C 3.216465 2.511380 1.526215 2.538031 3.006612 27 C 3.576524 3.563392 2.531939 3.630157 3.686244 28 C 4.216890 4.698314 3.806015 4.781115 4.692916 29 C 4.543080 5.059315 4.349491 5.134551 5.135822 30 C 4.259453 4.380686 3.848677 4.428393 4.669352 31 C 3.604031 3.107278 2.563104 3.124902 3.632423 32 H 3.128629 4.454070 5.201109 6.624738 7.603786 33 H 1.080631 2.860856 3.519084 4.817732 5.829455 34 H 4.300704 2.633966 1.925154 2.514934 3.107300 35 H 4.893982 2.756400 2.167179 1.092588 2.155763 36 H 8.136138 5.727754 5.871012 4.953770 5.687195 37 H 8.550364 6.477479 6.781760 6.302592 7.069195 38 H 10.009082 8.260558 8.517919 8.265966 8.884849 39 H 8.570584 7.253344 6.931622 7.069102 7.214355 40 H 6.821223 5.133887 4.631724 4.609497 4.785467 41 H 3.857937 3.799338 2.721947 3.871907 3.835842 42 H 5.366732 6.103500 5.432288 6.186909 6.105158 43 H 4.927920 5.063778 4.697644 5.102205 5.382977 44 H 2.751294 1.090912 2.188854 2.817122 4.234475 45 H 3.312670 1.090596 2.180961 2.755736 4.191778 46 H 5.994944 4.213033 2.775178 2.167290 1.091779 47 H 6.796051 4.718855 3.511428 2.173522 1.092623 48 H 5.799548 4.243887 2.822663 2.173364 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615134 5.704504 0.000000 20 C 3.596088 2.537540 1.474780 4.229829 0.000000 21 C 4.716973 3.036156 2.503731 3.720635 1.399605 22 C 5.972831 4.412447 3.775676 2.454070 2.420638 23 C 6.317490 5.203855 4.268397 1.436121 2.793709 24 C 5.537287 4.937720 3.764166 2.455449 2.420117 25 C 4.154429 3.755272 2.486270 3.722422 1.399143 26 C 3.866668 6.242893 5.754619 10.281955 6.760452 27 C 4.885352 7.247018 6.567748 10.532150 7.383055 28 C 6.141410 8.539987 7.921686 11.870678 8.765027 29 C 6.585706 8.989299 8.557571 12.909207 9.551834 30 C 5.872046 8.206561 7.956233 12.714952 9.086117 31 C 4.524491 6.840051 6.597489 11.468040 7.751244 32 H 6.774310 7.957639 7.052850 8.817873 7.121600 33 H 5.701593 7.617254 7.188116 11.214243 8.035788 34 H 2.487004 4.230338 3.210616 7.090628 3.800895 35 H 2.119609 4.263433 4.327905 9.794822 5.699091 36 H 3.490992 1.079659 2.207288 6.609293 2.937694 37 H 4.822161 2.755145 2.728325 4.586170 2.159834 38 H 6.860845 5.079858 4.649975 2.672738 3.404137 39 H 6.179313 5.874420 4.633319 2.675162 3.403461 40 H 3.774512 4.019701 2.683994 4.596740 2.149219 41 H 4.908748 7.154322 6.300317 9.778821 6.929023 42 H 7.651487 10.057428 9.635895 13.929396 10.624367 43 H 6.513410 8.760487 8.651396 13.601973 9.856110 44 H 3.364965 5.100245 4.956984 9.801787 6.065884 45 H 2.568505 3.917424 3.500327 8.041233 4.420189 46 H 2.772284 4.813615 4.207730 8.592614 5.106692 47 H 2.698922 4.504251 4.415887 9.460033 5.607644 48 H 3.440135 5.718219 5.414465 10.252809 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423848 1.398578 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013351 9.053814 9.017403 7.926583 6.721332 27 C 8.694439 9.601446 9.366934 8.164344 7.084968 28 C 10.077667 10.985432 10.729331 9.507214 8.451366 29 C 10.826247 11.833662 11.705068 10.538871 9.401745 30 C 10.295059 11.402353 11.435789 10.363513 9.137760 31 C 8.936969 10.068092 10.160392 9.137851 7.880415 32 H 7.866750 8.298248 8.033312 7.295671 6.810094 33 H 9.035128 9.989393 10.047286 9.157498 8.112875 34 H 5.114266 5.997747 5.838551 4.730294 3.554196 35 H 6.792633 8.061676 8.388942 7.537096 6.164101 36 H 2.942389 4.260630 5.270323 5.276462 4.277076 37 H 1.084686 2.134245 3.386450 3.871062 3.400016 38 H 2.148071 1.083980 2.155239 3.405048 3.871686 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393443 3.871320 3.392270 2.143893 1.083594 41 H 8.259327 9.051468 8.684892 7.429757 6.452049 42 H 11.904670 12.901170 12.745086 11.559527 10.443945 43 H 11.017413 12.176859 12.294199 11.268739 10.010376 44 H 7.000610 8.155045 8.480655 7.729017 6.503545 45 H 5.335939 6.428373 6.731776 6.032395 4.856176 46 H 6.466305 7.451888 7.321317 6.158929 4.928225 47 H 6.815189 7.969877 8.109966 7.133789 5.818935 48 H 7.846038 8.947719 8.940572 7.825812 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379186 2.721811 2.393473 1.384085 32 H 5.593566 5.534345 6.330461 7.105592 7.152842 33 H 3.019778 3.469951 3.845110 3.858293 3.447561 34 H 3.197825 3.606703 4.991610 5.875736 5.636247 35 H 2.754186 4.036337 4.995223 5.050272 4.094301 36 H 7.295978 8.321796 9.609471 10.027808 9.200231 37 H 8.305078 9.126358 10.494373 11.127895 10.472538 38 H 10.023854 10.615977 12.000506 12.818284 12.341308 39 H 8.158872 8.213241 9.504306 10.629264 10.594893 40 H 5.918619 6.168122 7.513249 8.512982 8.339963 41 H 2.144865 1.081634 2.146937 3.403002 3.867633 42 H 3.906734 3.403309 2.146101 1.083175 2.163147 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975955 4.909019 4.966067 4.040694 45 H 3.460738 4.470268 5.690237 6.117320 5.424882 46 H 3.333201 3.681690 4.778954 5.486065 5.257812 47 H 4.013787 4.746874 5.674753 6.000426 5.437317 48 H 2.671104 3.207155 3.963432 4.282248 3.889836 31 32 33 34 35 31 C 0.000000 32 H 6.445914 0.000000 33 H 2.996480 4.159737 0.000000 34 H 4.437076 4.940151 4.869727 0.000000 35 H 2.818426 7.125872 4.747590 3.513615 0.000000 36 H 7.836507 8.765748 8.550638 5.269015 5.208830 37 H 9.093251 8.317949 9.210085 5.642260 6.802841 38 H 10.992942 9.038602 10.823537 7.017102 8.929202 39 H 9.444497 7.353350 9.433191 5.014724 8.076484 40 H 7.139861 6.469347 7.535078 2.781779 5.624279 41 H 3.366508 5.177385 4.032931 3.162786 4.519473 42 H 3.386875 7.870625 4.620434 6.928486 6.058391 43 H 2.134827 7.948872 3.989391 6.558162 4.566288 44 H 2.807691 5.157418 2.724681 3.622860 2.577274 45 H 4.108364 4.585921 3.808681 2.526594 3.065611 46 H 4.264078 7.361901 6.146328 2.675806 3.060783 47 H 4.441101 8.569694 6.762611 3.924941 2.517537 48 H 3.087277 7.838025 5.632254 3.766534 2.474358 36 37 38 39 40 36 H 0.000000 37 H 2.338916 0.000000 38 H 4.728204 2.460337 0.000000 39 H 6.286951 4.955022 4.298850 0.000000 40 H 4.741854 4.295193 4.955270 2.475046 0.000000 41 H 8.230033 8.803052 10.088274 7.376116 5.490767 42 H 11.091937 12.211047 13.890103 11.609676 9.535656 43 H 9.704501 11.110636 13.083718 11.552958 9.254550 44 H 5.990889 6.998253 8.950642 8.256251 6.085225 45 H 4.823641 5.433693 7.239563 6.611097 4.565684 46 H 5.825046 6.905025 8.480399 6.379142 4.037507 47 H 5.396757 7.009120 8.906310 7.543222 5.144410 48 H 6.716260 8.127389 9.939369 8.087545 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457457 5.962413 4.521256 0.000000 45 H 4.539018 7.172122 6.078907 1.773604 0.000000 46 H 3.520138 6.447661 6.092937 4.761682 4.400304 47 H 4.914623 6.921869 6.018996 4.921178 4.846923 48 H 3.562761 5.185094 4.589846 4.430097 4.751012 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329308 0.0729428 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5972687121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5548187800 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000010 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1619 1402. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000348 -0.000000104 0.000000002 2 9 0.000000244 0.000000437 0.000000558 3 9 -0.000000111 0.000000742 -0.000000023 4 8 0.000000333 -0.000000724 0.000000224 5 7 -0.000000067 -0.000000044 -0.000000389 6 7 0.000000332 -0.000000737 0.000000691 7 7 0.000000222 -0.000000693 -0.000000188 8 7 0.000000291 -0.000000633 -0.000000914 9 7 -0.000000359 -0.000001398 -0.000001432 10 6 0.000000113 -0.000000159 0.000000601 11 6 0.000000638 0.000000918 0.000001642 12 6 0.000000661 -0.000000581 0.000000699 13 6 -0.000000361 0.000001662 0.000000325 14 6 -0.000000267 0.000000870 0.000000373 15 6 -0.000000598 0.000000884 -0.000000110 16 6 -0.000000219 0.000000334 0.000000452 17 6 -0.000000234 0.000000306 -0.000001156 18 6 -0.000000582 -0.000000219 0.000000772 19 6 0.000001072 -0.000003069 0.000000172 20 6 0.000000322 -0.000000663 -0.000000916 21 6 -0.000000157 -0.000001578 -0.000000158 22 6 -0.000000941 0.000000098 -0.000000479 23 6 -0.000000573 -0.000000684 -0.000001113 24 6 -0.000000387 -0.000001138 -0.000001814 25 6 0.000000189 -0.000000424 -0.000000579 26 6 0.000000481 0.000000689 0.000000852 27 6 0.000000176 0.000000221 -0.000000057 28 6 -0.000000429 0.000001092 0.000000377 29 6 -0.000000117 0.000001067 0.000000202 30 6 0.000000353 0.000001172 0.000000329 31 6 -0.000000919 0.000001432 0.000000860 32 1 0.000000519 -0.000000492 0.000000523 33 1 0.000000612 0.000000497 0.000000968 34 1 0.000000687 -0.000000238 -0.000000366 35 1 -0.000000430 0.000000899 -0.000000016 36 1 0.000000221 -0.000000259 -0.000000474 37 1 0.000000417 -0.000001006 -0.000000178 38 1 0.000000111 -0.000001536 -0.000000341 39 1 -0.000000179 -0.000001169 -0.000000853 40 1 -0.000000402 -0.000000641 -0.000000436 41 1 -0.000000065 0.000000394 0.000000034 42 1 -0.000000067 0.000001277 0.000000747 43 1 0.000000177 0.000001297 0.000000849 44 1 0.000000406 0.000000374 0.000000389 45 1 0.000000039 -0.000000384 0.000000320 46 1 -0.000000178 0.000000285 -0.000000256 47 1 -0.000000418 0.000000755 -0.000000414 48 1 -0.000000206 0.000000872 -0.000000298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003069 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001624 RMS 0.000000332 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 DE= 2.86D-11 DEPred=-1.36D-10 R=-2.11D-01 Trust test=-2.11D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00215 0.00347 0.00406 0.00493 Eigenvalues --- 0.00718 0.00939 0.01064 0.01250 0.01509 Eigenvalues --- 0.01658 0.01735 0.01836 0.01856 0.01946 Eigenvalues --- 0.02080 0.02112 0.02129 0.02157 0.02174 Eigenvalues --- 0.02178 0.02209 0.02237 0.02252 0.02305 Eigenvalues --- 0.02363 0.02376 0.02417 0.02621 0.02720 Eigenvalues --- 0.02802 0.03038 0.03661 0.04157 0.04455 Eigenvalues --- 0.04924 0.04987 0.05114 0.05319 0.05573 Eigenvalues --- 0.05695 0.05750 0.06080 0.06655 0.06880 Eigenvalues --- 0.07500 0.08119 0.08332 0.09027 0.11454 Eigenvalues --- 0.11671 0.13630 0.13987 0.14434 0.14925 Eigenvalues --- 0.15077 0.15499 0.15669 0.15680 0.15832 Eigenvalues --- 0.15950 0.15971 0.16027 0.16388 0.16624 Eigenvalues --- 0.16809 0.17696 0.18341 0.19454 0.20657 Eigenvalues --- 0.21207 0.21550 0.22054 0.22293 0.22443 Eigenvalues --- 0.22663 0.23441 0.23489 0.24013 0.24132 Eigenvalues --- 0.24581 0.25033 0.26113 0.27241 0.27447 Eigenvalues --- 0.28050 0.28967 0.29275 0.30086 0.31297 Eigenvalues --- 0.32462 0.32843 0.33228 0.34095 0.34323 Eigenvalues --- 0.34532 0.34595 0.34671 0.35191 0.35321 Eigenvalues --- 0.35394 0.35477 0.35576 0.35626 0.35712 Eigenvalues --- 0.35894 0.36153 0.36487 0.37190 0.38199 Eigenvalues --- 0.38268 0.38631 0.39960 0.41141 0.41339 Eigenvalues --- 0.42408 0.42912 0.43781 0.44248 0.45100 Eigenvalues --- 0.46099 0.46844 0.47107 0.47490 0.48119 Eigenvalues --- 0.49040 0.49420 0.50195 0.50505 0.50883 Eigenvalues --- 0.51791 0.52412 0.53739 0.55637 0.60192 Eigenvalues --- 0.63391 0.67004 1.26966 Eigenvalue 1 is 2.98D-07 Eigenvector: D73 A85 D7 D18 D5 1 0.25827 0.24704 -0.23308 0.21912 -0.21513 D6 D19 D15 D106 D48 1 -0.19015 0.18328 0.17177 -0.16400 -0.15907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 121 120 119 118 117 RFO step: Lambda=-6.30719427D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05837 0.04175 0.34703 0.41266 0.14019 Iteration 1 RMS(Cart)= 0.00002222 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92702 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00001 0.00000 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07749 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 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0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 0.00000 0.00001 3.14011 A85 3.14382 0.00000 -0.00001 0.00000 0.00000 3.14382 D1 -0.00065 0.00000 0.00000 0.00000 0.00001 -0.00064 D2 3.12912 0.00000 0.00001 0.00000 0.00001 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21052 0.00000 -0.00001 -0.00001 -0.00002 1.21050 D6 -0.90689 0.00000 -0.00001 -0.00001 -0.00002 -0.90691 D7 -3.00542 0.00000 -0.00001 -0.00001 -0.00001 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00845 0.00000 0.00001 0.00000 0.00001 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07602 0.00000 0.00000 0.00000 0.00001 -3.07602 D13 0.06941 0.00000 0.00000 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-3.13261 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13230 0.00000 0.00001 0.00000 0.00001 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO 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=-1.140639D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925183 6.666761 2 9 0 -2.032096 10.800149 2.837369 3 9 0 2.387649 9.510134 -0.021454 4 8 0 1.075915 8.398693 4.442612 5 7 0 1.120323 11.153823 5.092948 6 7 0 2.125781 10.890951 5.957513 7 7 0 2.739725 12.499702 4.489649 8 7 0 -0.505161 7.357801 6.483472 9 7 0 3.779320 4.284769 11.994612 10 6 0 3.068362 11.722571 5.555564 11 6 0 1.508205 12.107773 4.225951 12 6 0 -0.107260 10.392681 5.135208 13 6 0 -0.066057 9.168019 4.179966 14 6 0 -1.360496 8.308930 4.362933 15 6 0 -1.357674 7.090940 3.428103 16 6 0 -1.491115 7.853087 5.792526 17 6 0 -2.205361 7.240729 8.035385 18 6 0 -0.886388 7.012519 7.763413 19 6 0 2.993014 4.749999 11.280889 20 6 0 0.113071 6.438022 8.683203 21 6 0 -0.104031 6.415758 10.065689 22 6 0 0.834631 5.860866 10.920553 23 6 0 2.016609 5.324457 10.398233 24 6 0 2.249144 5.351219 9.019381 25 6 0 1.301616 5.904920 8.172553 26 6 0 0.048616 9.657472 2.738919 27 6 0 1.174556 9.344556 1.979869 28 6 0 1.292234 9.826364 0.686061 29 6 0 0.322381 10.622763 0.099415 30 6 0 -0.806471 10.941926 0.845698 31 6 0 -0.921984 10.458222 2.137355 32 1 0 4.026168 11.775227 6.052858 33 1 0 0.868653 12.478509 3.437730 34 1 0 0.945600 7.984821 5.312584 35 1 0 -2.220457 8.939506 4.125042 36 1 0 -2.753211 7.027948 8.941060 37 1 0 -1.004624 6.851792 10.484436 38 1 0 0.662288 5.848850 11.990678 39 1 0 3.167256 4.937605 8.618012 40 1 0 1.476121 5.923225 7.103261 41 1 0 1.956083 8.733259 2.410523 42 1 0 0.450913 10.982980 -0.913991 43 1 0 -1.596984 11.561099 0.438673 44 1 0 -0.943552 11.046101 4.882726 45 1 0 -0.223659 10.055664 6.165873 46 1 0 -0.469843 6.482155 3.610087 47 1 0 -2.246585 6.478265 3.596311 48 1 0 -1.352086 7.411003 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726241 5.419515 0.000000 4 O 4.657310 4.243056 4.783705 0.000000 5 N 5.457421 3.892360 5.519505 2.831192 0.000000 6 N 5.954385 5.199181 6.141929 3.099757 1.351858 7 N 7.647131 5.328112 5.423239 4.425918 2.190393 8 N 2.553918 5.241694 7.437402 2.783589 4.357240 9 N 9.351045 12.652187 13.176761 9.014737 10.093916 10 C 7.234674 5.852701 6.038326 4.031956 2.081428 11 C 6.608478 4.021413 5.055848 3.740466 1.346164 12 C 4.090936 3.025076 5.796086 2.419829 1.445020 13 C 4.033544 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997426 5.891887 2.439366 3.844581 15 C 3.720815 3.816024 5.637321 2.943094 5.041746 16 C 1.735411 4.208419 7.182826 2.951203 4.266600 17 C 1.718988 6.302290 9.547701 5.001567 5.918650 18 C 2.540568 6.318599 8.806904 4.098760 5.320590 19 C 8.194542 11.539024 12.278775 7.984377 9.099810 20 C 3.987160 7.602872 9.506978 4.770106 6.011927 21 C 4.706512 8.671155 10.841314 6.078100 6.976851 22 C 6.080502 9.897096 11.638580 6.961502 7.877690 23 C 6.763047 10.175553 11.235099 6.767958 7.932899 24 C 6.292302 9.286395 9.952510 5.622311 7.096572 25 C 4.975338 7.971267 9.017693 4.492473 6.088335 26 C 5.258597 2.375871 3.621111 2.354238 2.988156 27 C 6.427490 3.624454 2.346125 2.639980 3.601062 28 C 7.596575 4.077689 1.341832 4.024514 4.605687 29 C 7.833831 3.615441 2.349018 4.937374 5.084694 30 C 6.909904 2.342864 3.606159 4.790532 4.668680 31 C 5.585902 1.356201 4.063619 3.680688 3.659291 32 H 8.025292 6.927677 6.686753 4.764228 3.122740 33 H 6.785061 3.404654 4.804639 4.206856 2.134918 34 H 4.161071 4.787424 5.732194 0.972175 3.181405 35 H 2.842372 2.270589 6.225246 3.355502 4.123209 36 H 2.456182 7.211418 10.626210 6.064419 6.843616 37 H 4.434251 8.667344 11.355528 6.574586 7.217411 38 H 6.781116 10.749797 12.675693 7.977850 8.713852 39 H 7.115221 9.737480 9.805926 5.812642 7.433531 40 H 4.912355 7.368162 8.028596 3.656113 5.614900 41 H 6.574000 4.512183 2.589265 2.239647 3.708507 42 H 8.868342 4.502383 2.591687 5.980164 6.046537 43 H 7.344745 2.553842 4.505050 5.759924 5.404804 44 H 4.135786 2.330001 6.124302 3.358677 2.077349 45 H 3.526215 3.860523 6.737919 2.721042 2.040443 46 H 4.215356 4.656479 5.524672 2.599150 5.152862 47 H 3.474432 4.393254 6.614875 3.929793 5.952884 48 H 4.613722 3.486329 4.917008 3.333113 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436399 6.398731 0.000000 9 N 9.100681 11.175435 7.627121 0.000000 10 C 1.319702 1.359452 5.716843 9.863453 0.000000 11 C 2.204624 1.319010 5.631365 11.256530 2.085747 12 C 2.431241 3.600223 3.344643 9.973140 3.468412 13 C 3.306407 4.366741 2.962405 9.985077 4.271134 14 C 4.622083 5.864336 2.476475 10.042615 5.717526 15 C 5.742165 6.868061 3.183280 10.375374 6.750399 16 C 4.726286 6.417828 1.301853 8.886859 5.984805 17 C 6.033280 8.042569 2.304955 7.760773 7.351774 18 C 5.232272 7.346795 1.379421 6.863855 6.534465 19 C 8.173231 10.307424 6.484834 1.159361 9.022294 20 C 5.595441 7.824907 2.463132 5.389185 6.814861 21 C 6.471207 8.728891 3.725671 4.831384 7.652945 22 C 7.183355 9.437163 4.870682 3.508401 8.254226 23 C 7.121641 9.323004 5.081257 2.595482 8.092805 24 C 6.330789 8.477025 4.247753 3.511517 7.298169 25 C 5.517804 7.689154 2.868502 4.834464 6.619297 26 C 4.024356 4.287820 4.429089 11.333664 4.617033 27 C 4.372393 4.324777 5.201066 11.518738 4.693299 28 C 5.442091 4.869214 6.552435 12.836596 5.519266 29 C 6.135267 5.351692 7.218101 13.914608 6.206412 30 C 5.893332 5.317946 6.687394 13.771184 6.148705 31 C 4.906092 4.807186 5.354912 12.545091 5.404220 32 H 2.098215 2.150214 6.342872 9.564117 1.080494 33 H 3.232649 2.146600 6.114373 12.199573 3.145692 34 H 3.202242 4.927499 1.966937 8.146770 4.305337 35 H 5.104495 6.116480 3.317562 10.935906 6.145197 36 H 6.901370 8.940218 3.346979 7.715127 8.209250 37 H 6.826952 9.047459 4.063646 5.635279 8.037878 38 H 7.997729 10.237920 5.828309 3.487442 9.038832 39 H 6.603428 8.626209 4.888789 3.493171 7.444739 40 H 5.139367 7.188721 2.523416 5.649299 6.209912 41 H 4.155186 4.372979 4.953638 10.722314 4.479334 42 H 7.073275 6.061223 8.293278 14.918993 7.018060 43 H 6.690716 6.008196 7.443077 14.676149 6.926334 44 H 3.255771 3.979195 4.044518 10.890365 4.123806 45 H 2.502196 4.191025 2.731039 9.126953 3.740115 46 H 5.628957 6.876469 3.004055 9.653194 6.615567 47 H 6.645649 7.868865 3.484514 10.566665 7.719461 48 H 6.080904 6.860947 4.186627 11.334610 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762291 2.551279 1.564316 0.000000 15 C 5.832532 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965916 2.521941 1.506184 2.487805 17 C 7.210442 4.769471 4.811998 3.916855 4.687009 18 C 6.649009 4.352011 4.261481 3.669976 4.361556 19 C 10.301148 8.900615 8.905051 8.914996 9.277647 20 C 7.345718 5.317531 5.269166 4.933196 5.495950 21 C 8.312694 6.334475 6.497547 6.138748 6.788596 22 C 9.181244 7.409097 7.562012 7.335801 7.902917 23 C 9.185256 7.609018 7.601139 7.532381 7.942856 24 C 8.317271 6.786441 6.583925 6.592425 6.877366 25 C 7.354844 5.599142 5.334707 5.232524 5.566711 26 C 3.216464 2.511380 1.526214 2.538027 3.006611 27 C 3.576531 3.563394 2.531939 3.630153 3.686239 28 C 4.216905 4.698319 3.806014 4.781106 4.692904 29 C 4.543097 5.059322 4.349489 5.134539 5.135808 30 C 4.259464 4.380692 3.848675 4.428381 4.669340 31 C 3.604035 3.107280 2.563102 3.124892 3.632416 32 H 3.128629 4.454070 5.201112 6.624743 7.603791 33 H 1.080631 2.860859 3.519082 4.817727 5.829453 34 H 4.300700 2.633963 1.925157 2.514948 3.107308 35 H 4.893977 2.756402 2.167181 1.092588 2.155763 36 H 8.136125 5.727739 5.871006 4.953767 5.687194 37 H 8.550338 6.477453 6.781752 6.302594 7.069205 38 H 10.009030 8.260513 8.517899 8.265963 8.884859 39 H 8.570529 7.253291 6.931593 7.069093 7.214361 40 H 6.821186 5.133845 4.631701 4.609488 4.785472 41 H 3.857942 3.799338 2.721947 3.871907 3.835840 42 H 5.366752 6.103508 5.432286 6.186895 6.105140 43 H 4.927933 5.063785 4.697642 5.102191 5.382963 44 H 2.751293 1.090912 2.188849 2.817114 4.234468 45 H 3.312673 1.090596 2.180958 2.755734 4.191773 46 H 5.994959 4.213035 2.775188 2.167290 1.091779 47 H 6.796047 4.718852 3.511429 2.173522 1.092624 48 H 5.799536 4.243880 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615144 5.704507 0.000000 20 C 3.596086 2.537545 1.474781 4.229831 0.000000 21 C 4.716973 3.036165 2.503733 3.720639 1.399606 22 C 5.972830 4.412456 3.775678 2.454075 2.420639 23 C 6.317487 5.203862 4.268398 1.436123 2.793710 24 C 5.537281 4.937724 3.764165 2.455448 2.420117 25 C 4.154423 3.755275 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754611 10.281927 6.760438 27 C 4.885350 7.247014 6.567745 10.532128 7.383047 28 C 6.141404 8.539979 7.921681 11.870658 8.765019 29 C 6.585696 8.989285 8.557561 12.909183 9.551821 30 C 5.872033 8.206543 7.956218 12.714923 9.086099 31 C 4.524480 6.840035 6.597474 11.468009 7.751224 32 H 6.774317 7.957641 7.052843 8.817797 7.121573 33 H 5.701587 7.617239 7.188097 11.214183 8.035755 34 H 2.487022 4.230351 3.210625 7.090603 3.800890 35 H 2.119610 4.263432 4.327905 9.794814 5.699088 36 H 3.490989 1.079658 2.207287 6.609309 2.937699 37 H 4.822166 2.755157 2.728328 4.586173 2.159835 38 H 6.860846 5.079871 4.649978 2.672743 3.404138 39 H 6.179307 5.874423 4.633319 2.675158 3.403461 40 H 3.774505 4.019700 2.683992 4.596738 2.149218 41 H 4.908750 7.154323 6.300320 9.778803 6.929020 42 H 7.651475 10.057413 9.635885 13.929373 10.624354 43 H 6.513394 8.760466 8.651378 13.601942 9.856089 44 H 3.364951 5.100223 4.956956 9.801731 6.065844 45 H 2.568497 3.917407 3.500296 8.041173 4.420144 46 H 2.772272 4.813597 4.207721 8.592610 5.106686 47 H 2.698932 4.504268 4.415915 9.460076 5.607679 48 H 3.440136 5.718222 5.414468 10.252802 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386186 0.000000 26 C 8.013337 9.053793 9.017378 7.926559 6.721312 27 C 8.694431 9.601432 9.366916 8.164326 7.084955 28 C 10.077659 10.985418 10.729314 9.507199 8.451354 29 C 10.826234 11.833643 11.705047 10.538852 9.401729 30 C 10.295040 11.402328 11.435763 10.363488 9.137739 31 C 8.936948 10.068066 10.160363 9.137824 7.880392 32 H 7.866719 8.298195 8.033247 7.295612 6.810052 33 H 9.035093 9.989344 10.047232 9.157448 8.112834 34 H 5.114263 5.997734 5.838530 4.730268 3.554175 35 H 6.792632 8.061672 8.388935 7.537088 6.164094 36 H 2.942401 4.260644 5.270334 5.276468 4.277080 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259325 9.051459 8.684879 7.429744 6.452041 42 H 11.904656 12.901152 12.745066 11.559509 10.443930 43 H 11.017390 12.176831 12.294170 11.268712 10.010352 44 H 7.000570 8.154995 8.480600 7.728965 6.503498 45 H 5.335897 6.428320 6.731716 6.032335 4.856121 46 H 6.466299 7.451883 7.321314 6.158926 4.928221 47 H 6.815225 7.969918 8.110008 7.133828 5.818973 48 H 7.846041 8.947720 8.940568 7.825803 6.543752 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593568 5.534356 6.330480 7.105610 7.152853 33 H 3.019776 3.469956 3.845124 3.858310 3.447573 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036328 4.995208 5.050253 4.094282 36 H 7.295970 8.321791 9.609462 10.027793 9.200212 37 H 8.305070 9.126356 10.494369 11.127885 10.472523 38 H 10.023834 10.615964 12.000493 12.818265 12.341283 39 H 8.158848 8.213223 9.504290 10.629245 10.594869 40 H 5.918602 6.168111 7.513239 8.512968 8.339945 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740182 3.975955 4.909022 4.966071 4.040698 45 H 3.460737 4.470270 5.690241 6.117326 5.424886 46 H 3.333222 3.681712 4.778972 5.486080 5.257825 47 H 4.013779 4.746864 5.674730 6.000394 5.437285 48 H 2.671092 3.207128 3.963400 4.282221 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445919 0.000000 33 H 2.996484 4.159735 0.000000 34 H 4.437078 4.940150 4.869725 0.000000 35 H 2.818409 7.125876 4.747582 3.513629 0.000000 36 H 7.836490 8.765749 8.550623 5.269027 5.208829 37 H 9.093235 8.317931 9.210058 5.642267 6.802844 38 H 10.992916 9.038548 10.823488 7.017092 8.929199 39 H 9.444470 7.353287 9.433140 5.014693 8.076475 40 H 7.139841 6.469313 7.535043 2.781754 5.624271 41 H 3.366510 5.177395 4.032934 3.162783 4.519469 42 H 3.386875 7.870647 4.620453 6.928485 6.058370 43 H 2.134826 7.948884 3.989405 6.558163 4.566266 44 H 2.807691 5.157417 2.724682 3.622859 2.577269 45 H 4.108365 4.585924 3.808685 2.526590 3.065616 46 H 4.264092 7.361919 6.146343 2.675814 3.060784 47 H 4.441079 8.569706 6.762602 3.924965 2.517528 48 H 3.087271 7.838012 5.632244 3.766524 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338931 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286957 4.955021 4.298850 0.000000 40 H 4.741853 4.295193 4.955271 2.475047 0.000000 41 H 8.230033 8.803055 10.088266 7.376100 5.490760 42 H 11.091921 12.211037 13.890085 11.609658 9.535643 43 H 9.704478 11.110617 13.083690 11.552933 9.254530 44 H 5.990867 6.998222 8.950594 8.256200 6.085183 45 H 4.823625 5.433663 7.239513 6.611038 4.565633 46 H 5.825026 6.905019 8.480395 6.379141 4.037504 47 H 5.396773 7.009155 8.906352 7.543261 5.144444 48 H 6.716265 8.127397 9.939373 8.087534 5.699653 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457455 5.962419 4.521261 0.000000 45 H 4.539018 7.172128 6.078912 1.773606 0.000000 46 H 3.520162 6.447673 6.092946 4.761681 4.400297 47 H 4.914622 6.921833 6.018959 4.921167 4.846923 48 H 3.562732 5.185065 4.589836 4.430093 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989627149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565127505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000017 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2371 79. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 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 -0.000000156 0.000000299 -0.000000008 2 9 0.000000095 0.000000954 0.000000698 3 9 -0.000000145 0.000000994 0.000000134 4 8 -0.000000111 0.000000290 -0.000000010 5 7 0.000000415 0.000000051 0.000000573 6 7 0.000000338 -0.000000415 0.000000371 7 7 0.000000656 -0.000000157 0.000000890 8 7 -0.000000259 0.000000022 -0.000000115 9 7 -0.000000243 -0.000001850 -0.000000996 10 6 0.000000353 -0.000000206 0.000000498 11 6 0.000000228 0.000000038 0.000000473 12 6 0.000000136 0.000000281 0.000000422 13 6 -0.000000009 0.000000064 0.000000148 14 6 -0.000000124 0.000000681 -0.000000024 15 6 -0.000000398 0.000000551 -0.000000262 16 6 0.000000151 0.000000037 -0.000000004 17 6 0.000000032 -0.000000357 0.000000043 18 6 0.000000061 -0.000000371 -0.000000531 19 6 -0.000000117 -0.000001698 -0.000000995 20 6 -0.000000337 -0.000000684 -0.000000227 21 6 -0.000000093 -0.000000807 -0.000000424 22 6 -0.000000056 -0.000001327 -0.000000468 23 6 -0.000000093 -0.000001259 -0.000000650 24 6 -0.000000085 -0.000001032 -0.000000914 25 6 -0.000000213 -0.000000791 -0.000000781 26 6 0.000000111 0.000000623 0.000000303 27 6 -0.000000135 0.000000711 0.000000070 28 6 -0.000000197 0.000000775 0.000000225 29 6 0.000000031 0.000001100 0.000000466 30 6 0.000000008 0.000001176 0.000000503 31 6 0.000000176 0.000000756 0.000000403 32 1 0.000000474 -0.000000698 0.000000476 33 1 0.000000426 0.000000313 0.000000872 34 1 -0.000000084 -0.000000096 -0.000000133 35 1 0.000000021 0.000000562 0.000000303 36 1 0.000000054 -0.000000269 -0.000000164 37 1 0.000000109 -0.000000859 -0.000000333 38 1 -0.000000003 -0.000001419 -0.000000609 39 1 -0.000000231 -0.000001043 -0.000000978 40 1 -0.000000227 -0.000000463 -0.000000684 41 1 -0.000000148 0.000000410 -0.000000077 42 1 -0.000000067 0.000001360 0.000000508 43 1 0.000000103 0.000001378 0.000000762 44 1 0.000000321 0.000000236 0.000000753 45 1 0.000000263 0.000000019 0.000000316 46 1 -0.000000351 0.000000480 -0.000000392 47 1 -0.000000329 0.000000756 -0.000000310 48 1 -0.000000347 0.000000887 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001850 RMS 0.000000569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000067 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 DE= -1.92D-10 DEPred=-1.14D-10 R= 1.69D+00 Trust test= 1.69D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00000 0.00016 0.00166 0.00306 0.00497 Eigenvalues --- 0.00571 0.00863 0.00920 0.01305 0.01411 Eigenvalues --- 0.01566 0.01711 0.01767 0.01836 0.01921 Eigenvalues --- 0.02056 0.02083 0.02143 0.02157 0.02162 Eigenvalues --- 0.02177 0.02201 0.02226 0.02257 0.02267 Eigenvalues --- 0.02336 0.02362 0.02409 0.02680 0.02708 Eigenvalues --- 0.02938 0.03040 0.03101 0.03421 0.04351 Eigenvalues --- 0.04413 0.04925 0.05044 0.05144 0.05461 Eigenvalues --- 0.05585 0.05681 0.05841 0.06337 0.06523 Eigenvalues --- 0.07605 0.07694 0.08302 0.08755 0.11228 Eigenvalues --- 0.12357 0.12801 0.13939 0.14028 0.14812 Eigenvalues --- 0.15041 0.15256 0.15582 0.15729 0.15833 Eigenvalues --- 0.15923 0.15942 0.15991 0.16354 0.16441 Eigenvalues --- 0.16773 0.17024 0.18590 0.19019 0.19673 Eigenvalues --- 0.20937 0.21182 0.21820 0.22165 0.22444 Eigenvalues --- 0.22756 0.23140 0.23378 0.23860 0.24330 Eigenvalues --- 0.24780 0.25317 0.26049 0.26856 0.27018 Eigenvalues --- 0.27764 0.28740 0.29622 0.30358 0.30710 Eigenvalues --- 0.32068 0.32744 0.33711 0.34010 0.34393 Eigenvalues --- 0.34446 0.34550 0.34667 0.35026 0.35217 Eigenvalues --- 0.35306 0.35484 0.35539 0.35583 0.35713 Eigenvalues --- 0.35881 0.36168 0.36344 0.36719 0.37529 Eigenvalues --- 0.38030 0.38153 0.38923 0.40859 0.41216 Eigenvalues --- 0.42512 0.43232 0.43499 0.44480 0.44808 Eigenvalues --- 0.46211 0.46539 0.47210 0.47830 0.47987 Eigenvalues --- 0.48755 0.49344 0.50005 0.50855 0.51466 Eigenvalues --- 0.52420 0.53114 0.54864 0.55534 0.59693 Eigenvalues --- 0.63499 0.67165 1.26978 Eigenvalue 1 is 2.52D-08 Eigenvector: D2 D69 D32 D70 D12 1 -0.22004 -0.17351 -0.17074 -0.16819 -0.16555 D38 D35 D75 D3 D6 1 -0.16496 -0.15563 -0.15122 0.14850 0.14702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 122 121 120 119 118 RFO step: Lambda=-4.10057353D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.13225 0.02302 0.01925 0.41433 0.67565 Iteration 1 RMS(Cart)= 0.00003421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 -0.00001 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 0.00001 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.294808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925185 6.666770 2 9 0 -2.032104 10.800122 2.837338 3 9 0 2.387694 9.510122 -0.021409 4 8 0 1.075914 8.398714 4.442635 5 7 0 1.120299 11.153863 5.092934 6 7 0 2.125767 10.891004 5.957494 7 7 0 2.739695 12.499732 4.489599 8 7 0 -0.505158 7.357808 6.483479 9 7 0 3.779285 4.284667 11.994600 10 6 0 3.068340 11.722623 5.555526 11 6 0 1.508170 12.107802 4.225921 12 6 0 -0.107273 10.392700 5.135212 13 6 0 -0.066064 9.168032 4.179978 14 6 0 -1.360501 8.308939 4.362943 15 6 0 -1.357688 7.090952 3.428105 16 6 0 -1.491113 7.853088 5.792534 17 6 0 -2.205345 7.240759 8.035403 18 6 0 -0.886376 7.012529 7.763421 19 6 0 2.992997 4.749923 11.280873 20 6 0 0.113082 6.438025 8.683209 21 6 0 -0.104019 6.415746 10.065695 22 6 0 0.834640 5.860839 10.920552 23 6 0 2.016612 5.324422 10.398224 24 6 0 2.249151 5.351205 9.019373 25 6 0 1.301628 5.904927 8.172554 26 6 0 0.048621 9.657465 2.738929 27 6 0 1.174569 9.344541 1.979894 28 6 0 1.292260 9.826340 0.686085 29 6 0 0.322412 10.622731 0.099419 30 6 0 -0.806453 10.941893 0.845683 31 6 0 -0.921979 10.458201 2.137345 32 1 0 4.026151 11.775285 6.052808 33 1 0 0.868607 12.478533 3.437707 34 1 0 0.945598 7.984851 5.312611 35 1 0 -2.220463 8.939516 4.125064 36 1 0 -2.753188 7.027993 8.941085 37 1 0 -1.004610 6.851779 10.484449 38 1 0 0.662293 5.848808 11.990676 39 1 0 3.167258 4.937588 8.617997 40 1 0 1.476133 5.923242 7.103262 41 1 0 1.956093 8.733249 2.410562 42 1 0 0.450956 10.982945 -0.913986 43 1 0 -1.596962 11.561062 0.438643 44 1 0 -0.943575 11.046110 4.882742 45 1 0 -0.223653 10.055689 6.165880 46 1 0 -0.469861 6.482159 3.610082 47 1 0 -2.246601 6.478281 3.596309 48 1 0 -1.352100 7.411020 2.383751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883084 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657303 4.243054 4.783690 0.000000 5 N 5.457431 3.892363 5.519482 2.831202 0.000000 6 N 5.954401 5.199186 6.141883 3.099758 1.351860 7 N 7.647142 5.328106 5.423179 4.425915 2.190393 8 N 2.553919 5.241701 7.437380 2.783580 4.357265 9 N 9.351046 12.652227 13.176737 9.014753 10.094011 10 C 7.234688 5.852698 6.038265 4.031954 2.081428 11 C 6.608485 4.021409 5.055820 3.740474 1.346164 12 C 4.090938 3.025094 5.796080 2.419829 1.445022 13 C 4.033539 2.886471 4.877459 1.401767 2.486859 14 C 2.846975 2.997418 5.891889 2.439371 3.844587 15 C 3.720813 3.815990 5.637324 2.943116 5.041758 16 C 1.735412 4.208428 7.182816 2.951197 4.266617 17 C 1.718990 6.302298 9.547682 5.001550 5.918650 18 C 2.540573 6.318611 8.806877 4.098745 5.320610 19 C 8.194544 11.539057 12.278741 7.984384 9.099892 20 C 3.987165 7.602889 9.506946 4.770096 6.011962 21 C 4.706520 8.671183 10.841286 6.078093 6.976895 22 C 6.080509 9.897125 11.638546 6.961497 7.877743 23 C 6.763052 10.175578 11.235059 6.767956 7.932960 24 C 6.292306 9.286410 9.952464 5.622307 7.096624 25 C 4.975342 7.971275 9.017650 4.492462 6.088372 26 C 5.258597 2.375871 3.621110 2.354229 2.988150 27 C 6.427482 3.624455 2.346125 2.639965 3.601057 28 C 7.596571 4.077687 1.341834 4.024498 4.605670 29 C 7.833837 3.615441 2.349018 4.937362 5.084675 30 C 6.909914 2.342863 3.606160 4.790524 4.668666 31 C 5.585909 1.356200 4.063620 3.680682 3.659283 32 H 8.025308 6.927673 6.686675 4.764220 3.122739 33 H 6.785064 3.404648 4.804641 4.206872 2.134918 34 H 4.161062 4.787425 5.732178 0.972175 3.181417 35 H 2.842362 2.270588 6.225266 3.355506 4.123202 36 H 2.456183 7.211425 10.626191 6.064400 6.843608 37 H 4.434263 8.667379 11.355508 6.574580 7.217451 38 H 6.781122 10.749832 12.675663 7.977846 8.713910 39 H 7.115222 9.737489 9.805873 5.812638 7.433585 40 H 4.912357 7.368160 8.028548 3.656101 5.614929 41 H 6.573985 4.512184 2.589266 2.239631 3.708509 42 H 8.868350 4.502382 2.591689 5.980151 6.046513 43 H 7.344763 2.553843 4.505051 5.759918 5.404789 44 H 4.135777 2.330040 6.124321 3.358680 2.077346 45 H 3.526233 3.860553 6.737902 2.721032 2.040443 46 H 4.215355 4.656451 5.524664 2.599182 5.152890 47 H 3.474432 4.393217 6.614880 3.929814 5.952896 48 H 4.613721 3.486281 4.917020 3.333135 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436429 6.398751 0.000000 9 N 9.100794 11.175558 7.627130 0.000000 10 C 1.319701 1.359451 5.716869 9.863585 0.000000 11 C 2.204625 1.319011 5.631386 11.256633 2.085747 12 C 2.431239 3.600226 3.344653 9.973194 3.468411 13 C 3.306406 4.366735 2.962403 9.985102 4.271130 14 C 4.622091 5.864334 2.476476 10.042627 5.717528 15 C 5.742183 6.868058 3.183289 10.375383 6.750408 16 C 4.726306 6.417841 1.301850 8.886864 5.984821 17 C 6.033285 8.042571 2.304952 7.760768 7.351779 18 C 5.232299 7.346816 1.379419 6.863855 6.534491 19 C 8.173330 10.307527 6.484840 1.159361 9.022407 20 C 5.595484 7.824945 2.463135 5.389184 6.814905 21 C 6.471259 8.728943 3.725677 4.831379 7.653002 22 C 7.183419 9.437230 4.870687 3.508394 8.254298 23 C 7.121716 9.323078 5.081261 2.595481 8.092888 24 C 6.330854 8.477083 4.247757 3.511522 7.298238 25 C 5.517850 7.689191 2.868504 4.834466 6.619343 26 C 4.024341 4.287797 4.429080 11.333678 4.617011 27 C 4.372372 4.324751 5.201045 11.518733 4.693270 28 C 5.442058 4.869169 6.552414 12.836586 5.519220 29 C 6.135235 5.351642 7.218090 13.914610 6.206366 30 C 5.893312 5.317909 6.687390 13.771201 6.148672 31 C 4.906080 4.807162 5.354910 12.545114 5.404199 32 H 2.098213 2.150213 6.342897 9.564266 1.080494 33 H 3.232650 2.146601 6.114391 12.199668 3.145692 34 H 3.202249 4.927503 1.966928 8.146786 4.305343 35 H 5.104491 6.116469 3.317559 10.935914 6.145188 36 H 6.901368 8.940214 3.346976 7.715114 8.209248 37 H 6.826999 9.047510 4.063653 5.635270 8.037930 38 H 7.997798 10.237996 5.828314 3.487434 9.038912 39 H 6.603495 8.626269 4.888791 3.493183 7.444812 40 H 5.139403 7.188744 2.523415 5.649303 6.209946 41 H 4.155169 4.372965 4.953609 10.722299 4.479313 42 H 7.073238 6.061163 8.293266 14.918991 7.018006 43 H 6.690696 6.008156 7.443079 14.676174 6.926299 44 H 3.255766 3.979203 4.044520 10.890410 4.123804 45 H 2.502190 4.191026 2.731058 9.127003 3.740109 46 H 5.628992 6.876481 3.004067 9.653204 6.615594 47 H 6.645670 7.868863 3.484529 10.566671 7.719472 48 H 6.080912 6.860931 4.186634 11.334620 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525478 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762291 2.551282 1.564317 0.000000 15 C 5.832532 3.921644 2.558880 1.535390 0.000000 16 C 5.436227 2.965925 2.521939 1.506184 2.487806 17 C 7.210441 4.769460 4.811986 3.916852 4.687020 18 C 6.649028 4.352016 4.261475 3.669976 4.361565 19 C 10.301235 8.900660 8.905068 8.915004 9.277653 20 C 7.345751 5.317546 5.269167 4.933200 5.495962 21 C 8.312738 6.334496 6.497552 6.138754 6.788608 22 C 9.181301 7.409124 7.562019 7.335808 7.902926 23 C 9.185319 7.609049 7.601148 7.532387 7.942865 24 C 8.317322 6.786466 6.583930 6.592429 6.877375 25 C 7.354878 5.599157 5.334707 5.232527 5.566724 26 C 3.216454 2.511383 1.526211 2.538025 3.006602 27 C 3.576526 3.563396 2.531935 3.630149 3.686232 28 C 4.216885 4.698317 3.806009 4.781102 4.692893 29 C 4.543069 5.059324 4.349486 5.134537 5.135791 30 C 4.259440 4.380699 3.848673 4.428378 4.669315 31 C 3.604020 3.107289 2.563100 3.124887 3.632391 32 H 3.128629 4.454068 5.201104 6.624744 7.603800 33 H 1.080630 2.860867 3.519090 4.817728 5.829452 34 H 4.300710 2.633959 1.925158 2.514955 3.107337 35 H 4.893967 2.756396 2.167181 1.092588 2.155765 36 H 8.136118 5.727721 5.870992 4.953765 5.687208 37 H 8.550381 6.477474 6.781758 6.302603 7.069219 38 H 10.009093 8.260543 8.517907 8.265969 8.884868 39 H 8.570582 7.253316 6.931597 7.069094 7.214367 40 H 6.821209 5.133853 4.631697 4.609489 4.785485 41 H 3.857949 3.799338 2.721945 3.871902 3.835841 42 H 5.366717 6.103508 5.432283 6.186895 6.105125 43 H 4.927904 5.063793 4.697641 5.102191 5.382938 44 H 2.751301 1.090911 2.188853 2.817113 4.234469 45 H 3.312676 1.090595 2.180958 2.755747 4.191791 46 H 5.994975 4.213054 2.775202 2.167294 1.091779 47 H 6.796045 4.718858 3.511435 2.173524 1.092623 48 H 5.799525 4.243883 2.822661 2.173368 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226351 1.365921 0.000000 19 C 7.736843 6.615142 5.704507 0.000000 20 C 3.596088 2.537546 1.474782 4.229829 0.000000 21 C 4.716978 3.036166 2.503737 3.720637 1.399606 22 C 5.972835 4.412457 3.775681 2.454072 2.420639 23 C 6.317489 5.203863 4.268400 1.436122 2.793710 24 C 5.537281 4.937727 3.764166 2.455448 2.420118 25 C 4.154423 3.755278 2.486269 3.722420 1.399144 26 C 3.866660 6.242873 5.754600 10.281932 6.760430 27 C 4.885337 7.246993 6.567721 10.532113 7.383023 28 C 6.141393 8.539961 7.921658 11.870638 8.764994 29 C 6.585693 8.989279 8.557550 12.909176 9.551808 30 C 5.872036 8.206544 7.956217 12.714932 9.086098 31 C 4.524482 6.840033 6.597474 11.468024 7.751226 32 H 6.774332 7.957648 7.052870 8.817924 7.121619 33 H 5.701598 7.617235 7.188113 11.214263 8.035785 34 H 2.487016 4.230332 3.210609 7.090610 3.800879 35 H 2.119608 4.263421 4.327899 9.794819 5.699086 36 H 3.490987 1.079658 2.207287 6.609301 2.937698 37 H 4.822175 2.755158 2.728335 4.586170 2.159837 38 H 6.860850 5.079868 4.649980 2.672743 3.404137 39 H 6.179304 5.874425 4.633317 2.675162 3.403462 40 H 3.774501 4.019703 2.683990 4.596737 2.149219 41 H 4.908731 7.154294 6.300286 9.778777 6.928986 42 H 7.651474 10.057408 9.635873 13.929362 10.624340 43 H 6.513403 8.760474 8.651385 13.601959 9.856096 44 H 3.364953 5.100199 4.956951 9.801768 6.065849 45 H 2.568519 3.917404 3.500309 8.041215 4.420162 46 H 2.772274 4.813610 4.207731 8.592617 5.106700 47 H 2.698938 4.504290 4.415932 9.460081 5.607698 48 H 3.440138 5.718232 5.414475 10.252808 6.540386 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786655 2.423850 1.398578 0.000000 25 C 2.412626 2.787744 2.408692 1.386186 0.000000 26 C 8.013335 9.053792 9.017375 7.926550 6.721298 27 C 8.694413 9.601412 9.366893 8.164297 7.084923 28 C 10.077640 10.985396 10.729287 9.507164 8.451318 29 C 10.826229 11.833635 11.705033 10.538828 9.401705 30 C 10.295049 11.402336 11.435765 10.363480 9.137728 31 C 8.936959 10.068077 10.160371 9.137822 7.880386 32 H 7.866780 8.298274 8.033338 7.295687 6.810100 33 H 9.035132 9.989394 10.047289 9.157494 8.112865 34 H 5.114254 5.997728 5.838528 4.730267 3.554169 35 H 6.792632 8.061673 8.388937 7.537088 6.164093 36 H 2.942395 4.260639 5.270332 5.276470 4.277084 37 H 1.084685 2.134242 3.386449 3.871063 3.400018 38 H 2.148070 1.083981 2.155241 3.405050 3.871687 39 H 3.870664 3.405181 2.154724 1.084021 2.148194 40 H 3.393443 3.871319 3.392268 2.143891 1.083593 41 H 8.259295 9.051427 8.684844 7.429704 6.451998 42 H 11.904651 12.901143 12.745049 11.559483 10.443904 43 H 11.017408 12.176849 12.294180 11.268711 10.010348 44 H 7.000580 8.155013 8.480623 7.728982 6.503504 45 H 5.335921 6.428348 6.731747 6.032359 4.856135 46 H 6.466312 7.451895 7.321324 6.158938 4.928237 47 H 6.815242 7.969932 8.110021 7.133843 5.818993 48 H 7.846052 8.947729 8.940576 7.825812 6.543762 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406101 1.385612 0.000000 29 C 2.823777 2.428194 1.385287 0.000000 30 C 2.442394 2.786111 2.382126 1.390363 0.000000 31 C 1.394685 2.379189 2.721811 2.393474 1.384086 32 H 5.593541 5.534318 6.330423 7.105555 7.152815 33 H 3.019783 3.469977 3.845131 3.858303 3.447561 34 H 3.197819 3.606687 4.991593 5.875725 5.636242 35 H 2.754190 4.036340 4.995223 5.050272 4.094298 36 H 7.295958 8.321770 9.609444 10.027788 9.200213 37 H 8.305073 9.126343 10.494358 11.127889 10.472540 38 H 10.023836 10.615947 12.000475 12.818263 12.341296 39 H 8.158834 8.213189 9.504249 10.629214 10.594853 40 H 5.918581 6.168073 7.513197 8.512936 8.339924 41 H 2.144865 1.081634 2.146938 3.403004 3.867636 42 H 3.906733 3.403311 2.146102 1.083175 2.163146 43 H 3.409244 3.869083 3.379066 2.163223 1.083493 44 H 2.740205 3.975977 4.909045 4.966100 4.040731 45 H 3.460738 4.470262 5.690232 6.117326 5.424897 46 H 3.333212 3.681697 4.778951 5.486054 5.257796 47 H 4.013771 4.746857 5.674720 6.000378 5.437260 48 H 2.671083 3.207126 3.963393 4.282202 3.889787 31 32 33 34 35 31 C 0.000000 32 H 6.445895 0.000000 33 H 2.996478 4.159735 0.000000 34 H 4.437073 4.940151 4.869740 0.000000 35 H 2.818420 7.125867 4.747573 3.513630 0.000000 36 H 7.836488 8.765750 8.550611 5.269005 5.208818 37 H 9.093253 8.317987 9.210096 5.642257 6.802847 38 H 10.992932 9.038636 10.823543 7.017086 8.929200 39 H 9.444463 7.353366 9.433189 5.014695 8.076473 40 H 7.139826 6.469347 7.535065 2.781749 5.624268 41 H 3.366512 5.177363 4.032965 3.162766 4.519478 42 H 3.386876 7.870581 4.620439 6.928474 6.058391 43 H 2.134828 7.948845 3.989382 6.558160 4.566284 44 H 2.807723 5.157415 2.724695 3.622853 2.577258 45 H 4.108379 4.585917 3.808691 2.526576 3.065620 46 H 4.264068 7.361944 6.146357 2.675858 3.060788 47 H 4.441054 8.569718 6.762596 3.924995 2.517527 48 H 3.087237 7.838008 5.632233 3.766553 2.474373 36 37 38 39 40 36 H 0.000000 37 H 2.338920 0.000000 38 H 4.728212 2.460333 0.000000 39 H 6.286959 4.955023 4.298853 0.000000 40 H 4.741859 4.295194 4.955270 2.475044 0.000000 41 H 8.230003 8.803030 10.088236 7.376057 5.490713 42 H 11.091917 12.211041 13.890080 11.609623 9.535609 43 H 9.704489 11.110645 13.083713 11.552923 9.254516 44 H 5.990836 6.998232 8.950614 8.256217 6.085184 45 H 4.823614 5.433688 7.239544 6.611060 4.565641 46 H 5.825042 6.905034 8.480405 6.379149 4.037522 47 H 5.396800 7.009173 8.906363 7.543272 5.144466 48 H 6.716278 8.127410 9.939381 8.087539 5.699663 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950675 2.521467 0.000000 44 H 4.457473 5.962446 4.521295 0.000000 45 H 4.539004 7.172127 6.078928 1.773602 0.000000 46 H 3.520157 6.447648 6.092917 4.761693 4.400323 47 H 4.914623 6.921819 6.018933 4.921163 4.846944 48 H 3.562744 5.185049 4.589799 4.430093 4.751017 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773419 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729430 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5984665981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5560165849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000012 0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3276 3017. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3672 3671. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001818 0.000001047 0.000001954 2 9 -0.000000090 0.000001434 0.000001638 3 9 -0.000001494 0.000000621 0.000000570 4 8 -0.000001577 0.000000233 0.000001279 5 7 0.000000532 -0.000001934 0.000002003 6 7 -0.000001244 -0.000000023 -0.000000261 7 7 -0.000001628 0.000001399 0.000001123 8 7 0.000002666 -0.000001466 -0.000000556 9 7 -0.000000369 -0.000002116 -0.000001545 10 6 0.000002545 -0.000001415 0.000000145 11 6 0.000001397 -0.000000476 0.000000705 12 6 0.000001151 0.000001529 -0.000000157 13 6 0.000001648 -0.000001480 -0.000000099 14 6 0.000000431 -0.000000488 0.000000373 15 6 0.000000282 0.000001265 -0.000000231 16 6 -0.000002478 0.000001229 -0.000001352 17 6 -0.000000088 -0.000002504 -0.000000983 18 6 -0.000002069 0.000001737 0.000002421 19 6 0.000001157 -0.000000914 0.000000448 20 6 0.000000196 -0.000000227 -0.000001008 21 6 0.000000729 -0.000000656 -0.000001162 22 6 -0.000000716 -0.000001703 -0.000001084 23 6 -0.000001177 -0.000001569 -0.000000951 24 6 -0.000000208 -0.000000907 -0.000000798 25 6 -0.000001548 -0.000000869 -0.000000709 26 6 -0.000002342 0.000001736 -0.000000790 27 6 0.000000297 0.000001165 0.000000302 28 6 0.000001577 0.000001626 -0.000001679 29 6 -0.000000452 0.000000958 0.000001181 30 6 0.000000423 0.000001173 0.000001026 31 6 0.000001389 0.000000488 -0.000000849 32 1 0.000000500 -0.000000473 0.000000503 33 1 0.000000549 0.000000066 0.000000344 34 1 0.000000077 -0.000000420 -0.000000541 35 1 0.000000162 0.000000563 -0.000000116 36 1 -0.000000208 -0.000000620 -0.000000272 37 1 -0.000000107 -0.000000822 -0.000000334 38 1 0.000000388 -0.000001535 -0.000000479 39 1 -0.000000113 -0.000001160 -0.000000750 40 1 -0.000000154 -0.000000269 -0.000000892 41 1 -0.000000209 0.000000839 -0.000000210 42 1 0.000000160 0.000001224 0.000000484 43 1 0.000000111 0.000000976 0.000000840 44 1 -0.000000893 0.000000367 -0.000000223 45 1 0.000000137 -0.000000377 0.000000832 46 1 -0.000000242 0.000000829 -0.000000123 47 1 -0.000000559 0.000000848 0.000000067 48 1 -0.000000354 0.000001073 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002666 RMS 0.000001083 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 0.000000549 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 DE= 3.68D-10 DEPred=-2.29D-11 R=-1.61D+01 Trust test=-1.61D+01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00166 0.00320 0.00387 0.00406 Eigenvalues --- 0.00543 0.00800 0.00892 0.01087 0.01362 Eigenvalues --- 0.01647 0.01715 0.01783 0.01839 0.01969 Eigenvalues --- 0.01994 0.02050 0.02132 0.02147 0.02174 Eigenvalues --- 0.02182 0.02195 0.02201 0.02238 0.02259 Eigenvalues --- 0.02297 0.02323 0.02434 0.02459 0.02527 Eigenvalues --- 0.02707 0.03121 0.03222 0.04038 0.04348 Eigenvalues --- 0.04835 0.05036 0.05061 0.05144 0.05495 Eigenvalues --- 0.05596 0.05660 0.05851 0.06365 0.07012 Eigenvalues --- 0.07504 0.07908 0.07995 0.08976 0.11484 Eigenvalues --- 0.12168 0.12895 0.13974 0.14153 0.14438 Eigenvalues --- 0.15007 0.15477 0.15569 0.15703 0.15771 Eigenvalues --- 0.15901 0.15954 0.16013 0.16250 0.16342 Eigenvalues --- 0.16783 0.18148 0.19001 0.19307 0.19406 Eigenvalues --- 0.20460 0.20961 0.21507 0.22225 0.22412 Eigenvalues --- 0.22717 0.22919 0.23231 0.23812 0.24005 Eigenvalues --- 0.24344 0.24937 0.26137 0.26770 0.26885 Eigenvalues --- 0.27924 0.28875 0.29606 0.30180 0.31217 Eigenvalues --- 0.31819 0.32982 0.33313 0.34166 0.34353 Eigenvalues --- 0.34406 0.34618 0.34677 0.35123 0.35179 Eigenvalues --- 0.35258 0.35358 0.35504 0.35572 0.35642 Eigenvalues --- 0.35922 0.35996 0.36309 0.36543 0.37478 Eigenvalues --- 0.37900 0.38442 0.38927 0.40764 0.41607 Eigenvalues --- 0.42100 0.42954 0.43193 0.44126 0.44550 Eigenvalues --- 0.45828 0.46638 0.47251 0.47550 0.47904 Eigenvalues --- 0.48575 0.49060 0.49254 0.50136 0.50990 Eigenvalues --- 0.51573 0.52099 0.53844 0.55414 0.59449 Eigenvalues --- 0.62930 0.66644 1.26086 Eigenvalue 1 is 9.11D-08 Eigenvector: A85 D5 D15 D7 D73 1 0.26187 -0.22676 0.21517 -0.19392 0.18443 D14 D6 D16 D12 D80 1 0.18385 -0.16777 0.16631 0.15629 0.14833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 123 122 121 120 119 RFO step: Lambda=-1.69619906D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01766 -0.00938 0.22302 0.32373 0.44497 Iteration 1 RMS(Cart)= 0.00007228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 -0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00001 0.00001 1.83715 R7 2.55465 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 -0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49257 0.00000 0.00000 0.00001 0.00000 2.49257 R13 2.46014 0.00000 0.00001 -0.00001 0.00000 2.46014 R14 2.60672 0.00000 0.00000 0.00000 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00002 -0.00002 2.93605 R19 2.06152 0.00000 0.00000 0.00000 0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90147 0.00000 0.00000 0.00001 0.00000 2.90147 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71388 0.00000 0.00000 0.00001 0.00002 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 -0.00001 0.00000 2.61842 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00001 0.00001 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10681 0.00000 0.00001 0.00000 0.00000 2.10681 A5 2.26125 0.00000 -0.00001 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 -0.00001 0.00000 1.78635 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00001 0.00001 2.01129 A10 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12193 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20988 A15 1.95485 0.00000 0.00000 -0.00001 -0.00001 1.95483 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92854 0.00000 -0.00001 0.00001 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91803 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89862 A21 1.91665 0.00000 0.00000 -0.00001 0.00000 1.91665 A22 1.92923 0.00000 0.00000 0.00001 0.00001 1.92923 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91667 0.00000 0.00000 0.00001 0.00001 1.91668 A25 1.90681 0.00000 -0.00001 0.00000 -0.00001 1.90680 A26 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A27 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00001 0.00001 1.88482 A30 1.91556 0.00000 0.00000 0.00001 0.00001 1.91556 A31 1.90362 0.00000 0.00000 -0.00001 0.00000 1.90361 A32 1.88922 0.00000 0.00000 -0.00001 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00001 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89505 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00001 -0.00001 0.00000 2.14170 A41 2.15702 0.00000 -0.00001 0.00001 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08165 0.00000 0.00000 0.00001 0.00000 2.08165 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11429 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00001 0.00001 2.10114 A56 2.09279 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00001 0.00001 2.09241 A58 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00000 0.00001 0.00001 2.09789 A67 2.14016 0.00000 0.00000 -0.00001 0.00000 2.14015 A68 2.04462 0.00000 0.00000 0.00000 -0.00001 2.04461 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00001 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 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0.00001 0.00000 0.00001 -3.14105 D50 2.03796 0.00000 0.00000 0.00002 0.00003 2.03799 D51 -1.06742 0.00000 0.00001 -0.00001 0.00001 -1.06741 D52 -2.13562 0.00000 0.00000 0.00002 0.00002 -2.13559 D53 1.04218 0.00000 0.00001 0.00000 0.00000 1.04219 D54 1.00220 0.00000 -0.00001 0.00003 0.00002 1.00222 D55 3.10026 0.00000 -0.00001 0.00003 0.00002 3.10028 D56 -1.08981 0.00000 -0.00001 0.00002 0.00002 -1.08979 D57 -1.13641 0.00000 0.00000 0.00002 0.00002 -1.13639 D58 0.96164 0.00000 -0.00001 0.00003 0.00002 0.96166 D59 3.05476 0.00000 0.00000 0.00002 0.00002 3.05478 D60 3.07977 0.00000 -0.00001 0.00003 0.00002 3.07979 D61 -1.10536 0.00000 -0.00001 0.00003 0.00002 -1.10534 D62 0.98776 0.00000 -0.00001 0.00003 0.00002 0.98778 D63 2.36328 0.00000 0.00000 0.00003 0.00002 2.36331 D64 -0.79130 0.00000 -0.00001 -0.00002 -0.00003 -0.79133 D65 -1.77246 0.00000 -0.00001 0.00003 0.00002 -1.77244 D66 1.35613 0.00000 -0.00002 -0.00001 -0.00003 1.35610 D67 0.30342 0.00000 -0.00001 0.00002 0.00002 0.30344 D68 -2.85116 0.00000 -0.00002 -0.00002 -0.00004 -2.85120 D69 -0.01437 0.00000 -0.00003 0.00000 -0.00003 -0.01440 D70 3.13979 0.00000 -0.00002 -0.00003 -0.00005 3.13974 D71 3.10202 0.00000 -0.00001 0.00003 0.00002 3.10204 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82945 0.00000 -0.00002 -0.00004 -0.00006 2.82939 D74 -0.31144 0.00000 -0.00002 0.00000 -0.00002 -0.31146 D75 -0.32528 0.00000 -0.00003 0.00000 -0.00004 -0.32532 D76 2.81702 0.00000 -0.00003 0.00003 0.00000 2.81702 D77 3.12943 0.00000 0.00000 0.00003 0.00003 3.12946 D78 -0.03279 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01287 0.00000 0.00000 -0.00001 -0.00001 -0.01288 D80 3.10810 0.00000 0.00000 -0.00004 -0.00004 3.10806 D81 -3.13301 0.00000 -0.00001 -0.00002 -0.00003 -3.13305 D82 0.00338 0.00000 0.00000 -0.00001 -0.00001 0.00338 D83 0.00927 0.00000 -0.00001 0.00002 0.00001 0.00928 D84 -3.13751 0.00000 0.00000 0.00003 0.00003 -3.13748 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00728 D86 3.13869 0.00000 0.00000 -0.00002 -0.00002 3.13867 D87 -3.11394 0.00000 0.00001 0.00002 0.00003 -3.11390 D88 0.01748 0.00000 0.00000 0.00001 0.00000 0.01749 D89 3.14013 0.00000 -0.00003 -0.00001 -0.00003 3.14010 D90 0.00202 0.00000 -0.00001 0.00001 0.00000 0.00203 D91 0.00866 0.00000 -0.00001 0.00001 -0.00001 0.00866 D92 -3.12944 0.00000 0.00000 0.00003 0.00003 -3.12941 D93 3.13952 0.00000 0.00002 0.00001 0.00003 3.13955 D94 0.00017 0.00000 0.00002 0.00000 0.00001 0.00019 D95 -0.00556 0.00000 0.00000 -0.00001 0.00000 -0.00557 D96 3.13828 0.00000 0.00000 -0.00002 -0.00002 3.13825 D97 -0.00016 0.00000 0.00001 -0.00001 0.00000 -0.00016 D98 -3.13653 0.00000 -0.00001 -0.00002 -0.00003 -3.13655 D99 3.13918 0.00000 0.00001 0.00001 0.00002 3.13920 D100 0.00281 0.00000 0.00000 0.00000 -0.00001 0.00280 D101 -3.10662 0.00000 -0.00001 -0.00003 -0.00004 -3.10665 D102 0.02493 0.00000 0.00000 -0.00003 -0.00003 0.02490 D103 0.00071 0.00000 -0.00001 0.00000 -0.00002 0.00069 D104 3.13225 0.00000 -0.00001 0.00000 -0.00001 3.13225 D105 -0.02621 0.00000 0.00001 0.00004 0.00005 -0.02616 D106 3.10458 0.00000 0.00000 0.00003 0.00004 3.10462 D107 -3.13263 0.00000 0.00002 0.00001 0.00003 -3.13260 D108 -0.00184 0.00000 0.00001 0.00000 0.00002 -0.00183 D109 3.14066 0.00000 0.00002 0.00000 0.00002 3.14068 D110 0.00093 0.00000 0.00001 0.00000 0.00001 0.00093 D111 0.00920 0.00000 0.00001 0.00000 0.00001 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14119 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D114 -0.00108 0.00000 -0.00001 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D117 0.00034 0.00000 -0.00001 0.00000 -0.00001 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 D120 0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00123 D121 3.13231 0.00000 0.00000 -0.00001 -0.00002 3.13230 D122 0.00133 0.00000 0.00000 0.00000 -0.00001 0.00132 D123 -0.00868 0.00000 -0.00001 -0.00001 -0.00002 -0.00870 D124 -3.13967 0.00000 -0.00001 0.00000 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.690026D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925172 6.666744 2 9 0 -2.032079 10.800200 2.837410 3 9 0 2.387574 9.510090 -0.021509 4 8 0 1.075937 8.398736 4.442621 5 7 0 1.120363 11.153819 5.092947 6 7 0 2.125777 10.890966 5.957563 7 7 0 2.739796 12.499677 4.489688 8 7 0 -0.505155 7.357793 6.483465 9 7 0 3.779354 4.284890 11.994663 10 6 0 3.068373 11.722574 5.555632 11 6 0 1.508283 12.107747 4.225941 12 6 0 -0.107239 10.392711 5.135202 13 6 0 -0.066042 9.168047 4.179975 14 6 0 -1.360481 8.308954 4.362938 15 6 0 -1.357660 7.090972 3.428093 16 6 0 -1.491098 7.853104 5.792528 17 6 0 -2.205374 7.240668 8.035351 18 6 0 -0.886398 7.012466 7.763390 19 6 0 2.993022 4.750026 11.280910 20 6 0 0.113052 6.437967 8.683194 21 6 0 -0.104061 6.415712 10.065677 22 6 0 0.834603 5.860845 10.920555 23 6 0 2.016597 5.324452 10.398244 24 6 0 2.249151 5.351218 9.019392 25 6 0 1.301618 5.904897 8.172557 26 6 0 0.048620 9.657493 2.738925 27 6 0 1.174538 9.344559 1.979848 28 6 0 1.292177 9.826338 0.686029 29 6 0 0.322312 10.622724 0.099388 30 6 0 -0.806516 10.941910 0.845692 31 6 0 -0.921990 10.458236 2.137368 32 1 0 4.026155 11.775226 6.052966 33 1 0 0.868760 12.478473 3.437690 34 1 0 0.945616 7.984821 5.312576 35 1 0 -2.220447 8.939525 4.125058 36 1 0 -2.753230 7.027879 8.941021 37 1 0 -1.004655 6.851756 10.484413 38 1 0 0.662263 5.848849 11.990680 39 1 0 3.167285 4.937637 8.618041 40 1 0 1.476141 5.923225 7.103268 41 1 0 1.956077 8.733267 2.410488 42 1 0 0.450815 10.982913 -0.914030 43 1 0 -1.597041 11.561079 0.438681 44 1 0 -0.943517 11.046149 4.882712 45 1 0 -0.223659 10.055715 6.165872 46 1 0 -0.469842 6.482168 3.610081 47 1 0 -2.246584 6.478309 3.596277 48 1 0 -1.352052 7.411054 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883066 0.000000 3 F 8.726218 5.419514 0.000000 4 O 4.657321 4.243053 4.783718 0.000000 5 N 5.457450 3.892349 5.519541 2.831145 0.000000 6 N 5.954386 5.199169 6.142040 3.099746 1.351854 7 N 7.647160 5.328136 5.423338 4.425874 2.190392 8 N 2.553922 5.241697 7.437402 2.783605 4.357254 9 N 9.351055 12.652166 13.176803 9.014739 10.093865 10 C 7.234678 5.852702 6.038466 4.031935 2.081419 11 C 6.608519 4.021425 5.055868 3.740406 1.346165 12 C 4.090971 3.025046 5.796100 2.419816 1.445018 13 C 4.033550 2.886469 4.877468 1.401763 2.486838 14 C 2.846974 2.997430 5.891861 2.439373 3.844575 15 C 3.720806 3.816035 5.637256 2.943112 5.041733 16 C 1.735415 4.208415 7.182807 2.951208 4.266598 17 C 1.718988 6.302293 9.547693 5.001583 5.918701 18 C 2.540572 6.318608 8.806910 4.098781 5.320636 19 C 8.194552 11.539018 12.278821 7.984390 9.099796 20 C 3.987164 7.602884 9.507010 4.770138 6.011972 21 C 4.706507 8.671150 10.841344 6.078119 6.976884 22 C 6.080499 9.897086 11.638619 6.961519 7.877705 23 C 6.763050 10.175550 11.235143 6.767977 7.932902 24 C 6.292312 9.286401 9.952550 5.622333 7.096570 25 C 4.975350 7.971281 9.017728 4.492503 6.088352 26 C 5.258593 2.375876 3.621109 2.354237 2.988150 27 C 6.427484 3.624458 2.346121 2.639992 3.601076 28 C 7.596551 4.077686 1.341834 4.024524 4.605720 29 C 7.833801 3.615442 2.349016 4.937383 5.084740 30 C 6.909878 2.342867 3.606156 4.790539 4.668720 31 C 5.585887 1.356206 4.063612 3.680685 3.659302 32 H 8.025275 6.927674 6.686930 4.764208 3.122725 33 H 6.785117 3.404673 4.804597 4.206788 2.134921 34 H 4.161082 4.787429 5.732203 0.972178 3.181403 35 H 2.842356 2.270602 6.225224 3.355509 4.123217 36 H 2.456180 7.211417 10.626202 6.064434 6.843667 37 H 4.434237 8.667321 11.355542 6.574591 7.217433 38 H 6.781113 10.749777 12.675727 7.977859 8.713856 39 H 7.115239 9.737491 9.805972 5.812665 7.433512 40 H 4.912369 7.368177 8.028620 3.656139 5.614898 41 H 6.574009 4.512191 2.589256 2.239671 3.708515 42 H 8.868304 4.502382 2.591686 5.980172 6.046592 43 H 7.344709 2.553839 4.505052 5.759928 5.404844 44 H 4.135847 2.329960 6.124298 3.358671 2.077352 45 H 3.526250 3.860479 6.737946 2.721051 2.040440 46 H 4.215340 4.656501 5.524634 2.599189 5.152860 47 H 3.474423 4.393249 6.614793 3.929819 5.952877 48 H 4.613718 3.486340 4.916908 3.333111 5.240317 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436404 6.398736 0.000000 9 N 9.100612 11.175333 7.627126 0.000000 10 C 1.319701 1.359444 5.716843 9.863354 0.000000 11 C 2.204625 1.319013 5.631377 11.256460 2.085742 12 C 2.431233 3.600223 3.344679 9.973129 3.468402 13 C 3.306409 4.366739 2.962415 9.985071 4.271136 14 C 4.622078 5.864341 2.476474 10.042620 5.717523 15 C 5.742169 6.868058 3.183278 10.375410 6.750403 16 C 4.726269 6.417826 1.301849 8.886861 5.984789 17 C 6.033303 8.042613 2.304955 7.760783 7.351796 18 C 5.232301 7.346829 1.379422 6.863860 6.534488 19 C 8.173205 10.307371 6.484841 1.159359 9.022245 20 C 5.595473 7.824935 2.463141 5.389188 6.814884 21 C 6.471219 8.728906 3.725672 4.831387 7.652949 22 C 7.183351 9.437155 4.870684 3.508405 8.254210 23 C 7.121632 9.322978 5.081260 2.595487 8.092781 24 C 6.330784 8.476993 4.247760 3.511526 7.298146 25 C 5.517818 7.689148 2.868513 4.834469 6.619296 26 C 4.024384 4.287844 4.429093 11.333663 4.617067 27 C 4.372465 4.324824 5.201075 11.518761 4.693379 28 C 5.442187 4.869309 6.552433 12.836623 5.519386 29 C 6.135361 5.351814 7.218096 13.914627 6.206538 30 C 5.893400 5.318052 6.687391 13.771190 6.148800 31 C 4.906122 4.807241 5.354910 12.545083 5.404265 32 H 2.098203 2.150206 6.342855 9.563985 1.080490 33 H 3.232651 2.146608 6.114389 12.199514 3.145690 34 H 3.202260 4.927490 1.966947 8.146769 4.305343 35 H 5.104494 6.116506 3.317558 10.935901 6.145203 36 H 6.901389 8.940261 3.346978 7.715139 8.209268 37 H 6.826945 9.047466 4.063638 5.635282 8.037867 38 H 7.997707 10.237897 5.828309 3.487440 9.038797 39 H 6.603409 8.626152 4.888802 3.493177 7.444696 40 H 5.139369 7.188695 2.523425 5.649308 6.209897 41 H 4.155263 4.373001 4.953659 10.722351 4.479408 42 H 7.073383 6.061368 8.293269 14.919016 7.018208 43 H 6.690776 6.008309 7.443067 14.676146 6.926425 44 H 3.255757 3.979197 4.044569 10.890362 4.123790 45 H 2.502176 4.191015 2.731096 9.126957 3.740092 46 H 5.628979 6.876474 3.004047 9.653233 6.615587 47 H 6.645656 7.868865 3.484526 10.566736 7.719466 48 H 6.080894 6.860927 4.186622 11.334638 6.941920 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335033 1.553691 0.000000 14 C 4.762289 2.551283 1.564317 0.000000 15 C 5.832514 3.921639 2.558876 1.535391 0.000000 16 C 5.436218 2.965930 2.521940 1.506182 2.487811 17 C 7.210501 4.769530 4.812012 3.916848 4.686989 18 C 6.649055 4.352071 4.261500 3.669974 4.361543 19 C 10.301121 8.900631 8.905058 8.915004 9.277672 20 C 7.345759 5.317591 5.269192 4.933204 5.495953 21 C 8.312727 6.334518 6.497560 6.138745 6.788594 22 C 9.181257 7.409128 7.562021 7.335800 7.902924 23 C 9.185249 7.609044 7.601150 7.532385 7.942872 24 C 8.317256 6.786469 6.583940 6.592436 6.877388 25 C 7.354851 5.599185 5.334731 5.232538 5.566729 26 C 3.216454 2.511369 1.526214 2.538019 3.006594 27 C 3.576524 3.563402 2.531947 3.630140 3.686203 28 C 4.216931 4.698327 3.806017 4.781078 4.692843 29 C 4.543155 5.059331 4.349494 5.134509 5.135743 30 C 4.259525 4.380696 3.848680 4.428358 4.669291 31 C 3.604060 3.107269 2.563099 3.124876 3.632389 32 H 3.128621 4.454053 5.201111 6.624732 7.603793 33 H 1.080633 2.860861 3.519057 4.817726 5.829426 34 H 4.300685 2.633989 1.925165 2.514947 3.107302 35 H 4.894000 2.756408 2.167186 1.092587 2.155762 36 H 8.136186 5.727794 5.871018 4.953760 5.687176 37 H 8.550367 6.477482 6.781750 6.302578 7.069193 38 H 10.009032 8.260532 8.517899 8.265958 8.884867 39 H 8.570491 7.253310 6.931609 7.069112 7.214398 40 H 6.821169 5.133875 4.631721 4.609505 4.785496 41 H 3.857914 3.799354 2.721964 3.871907 3.835819 42 H 5.366823 6.103521 5.432289 6.186860 6.105065 43 H 4.928003 5.063783 4.697642 5.102163 5.382913 44 H 2.751302 1.090914 2.188850 2.817136 4.234484 45 H 3.312671 1.090596 2.180959 2.755740 4.191789 46 H 5.994947 4.213053 2.775208 2.167298 1.091779 47 H 6.796033 4.718858 3.511432 2.173525 1.092624 48 H 5.799495 4.243862 2.822641 2.173365 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432186 0.000000 18 C 2.226350 1.365920 0.000000 19 C 7.736844 6.615154 5.704513 0.000000 20 C 3.596090 2.537544 1.474783 4.229835 0.000000 21 C 4.716967 3.036164 2.503735 3.720648 1.399605 22 C 5.972825 4.412456 3.775680 2.454088 2.420638 23 C 6.317486 5.203863 4.268398 1.436130 2.793707 24 C 5.537287 4.937728 3.764167 2.455451 2.420119 25 C 4.154433 3.755277 2.486270 3.722423 1.399144 26 C 3.866657 6.242889 5.754622 10.281937 6.760461 27 C 4.885343 7.247019 6.567761 10.532159 7.383081 28 C 6.141384 8.539970 7.921686 11.870691 8.765046 29 C 6.585673 8.989272 8.557562 12.909210 9.551843 30 C 5.872014 8.206534 7.956222 12.714939 9.086118 31 C 4.524465 6.840031 6.597479 11.468013 7.751239 32 H 6.774285 7.957640 7.052844 8.817721 7.121573 33 H 5.701598 7.617309 7.188150 11.214164 8.035802 34 H 2.487021 4.230367 3.210644 7.090612 3.800919 35 H 2.119603 4.263419 4.327899 9.794813 5.699089 36 H 3.490986 1.079658 2.207286 6.609319 2.937693 37 H 4.822148 2.755155 2.728328 4.586185 2.159833 38 H 6.860838 5.079875 4.649982 2.672755 3.404138 39 H 6.179321 5.874432 4.633323 2.675151 3.403466 40 H 3.774517 4.019700 2.683989 4.596740 2.149218 41 H 4.908757 7.154343 6.300348 9.778847 6.929068 42 H 7.651447 10.057394 9.635882 13.929402 10.624374 43 H 6.513369 8.760446 8.651374 13.601950 9.856099 44 H 3.364988 5.100304 4.957032 9.801757 6.065916 45 H 2.568517 3.917479 3.500379 8.041206 4.420224 46 H 2.772273 4.813565 4.207696 8.592634 5.106681 47 H 2.698951 4.504250 4.415910 9.460127 5.607694 48 H 3.440140 5.718206 5.414455 10.252820 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399155 0.000000 24 C 2.786659 2.423858 1.398582 0.000000 25 C 2.412627 2.787748 2.408692 1.386185 0.000000 26 C 8.013348 9.053804 9.017391 7.926576 6.721334 27 C 8.694458 9.601461 9.366949 8.164359 7.084989 28 C 10.077681 10.985446 10.729347 9.507231 8.451383 29 C 10.826249 11.833663 11.705073 10.538878 9.401754 30 C 10.295049 11.402339 11.435780 10.363509 9.137761 31 C 8.936951 10.068068 10.160370 9.137835 7.880408 32 H 7.866697 8.298152 8.033197 7.295568 6.810031 33 H 9.035135 9.989366 10.047232 9.157436 8.112844 34 H 5.114283 5.997751 5.838543 4.730280 3.554196 35 H 6.792619 8.061661 8.388931 7.537092 6.164102 36 H 2.942396 4.260641 5.270333 5.276471 4.277081 37 H 1.084686 2.134243 3.386450 3.871066 3.400017 38 H 2.148074 1.083980 2.155240 3.405055 3.871689 39 H 3.870667 3.405186 2.154724 1.084021 2.148199 40 H 3.393443 3.871323 3.392270 2.143891 1.083593 41 H 8.259368 9.051506 8.684926 7.429789 6.452088 42 H 11.904670 12.901173 12.745093 11.559536 10.443954 43 H 11.017388 12.176832 12.294178 11.268725 10.010367 44 H 7.000626 8.155037 8.480636 7.729003 6.503551 45 H 5.335954 6.428364 6.731759 6.032384 4.856186 46 H 6.466292 7.451888 7.321328 6.158946 4.928235 47 H 6.815237 7.969944 8.110046 7.133873 5.819010 48 H 7.846038 8.947724 8.940579 7.825819 6.543764 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406102 1.385610 0.000000 29 C 2.823780 2.428193 1.385285 0.000000 30 C 2.442400 2.786111 2.382122 1.390361 0.000000 31 C 1.394684 2.379184 2.721804 2.393472 1.384089 32 H 5.593607 5.534452 6.330625 7.105758 7.152959 33 H 3.019740 3.469902 3.845093 3.858324 3.447612 34 H 3.197829 3.606712 4.991616 5.875744 5.636257 35 H 2.754179 4.036322 4.995185 5.050227 4.094262 36 H 7.295973 8.321796 9.609452 10.027778 9.200200 37 H 8.305066 9.126367 10.494374 11.127882 10.472514 38 H 10.023836 10.615987 12.000514 12.818278 12.341286 39 H 8.158867 8.213259 9.504328 10.629277 10.594895 40 H 5.918620 6.168138 7.513260 8.512986 8.339962 41 H 2.144868 1.081635 2.146934 3.403001 3.867637 42 H 3.906735 3.403308 2.146100 1.083174 2.163143 43 H 3.409247 3.869083 3.379067 2.163227 1.083494 44 H 2.740168 3.975950 4.909013 4.966064 4.040688 45 H 3.460733 4.470290 5.690259 6.117336 5.424885 46 H 3.333227 3.681702 4.778939 5.486044 5.257803 47 H 4.013754 4.746821 5.674651 6.000303 5.437209 48 H 2.671053 3.207059 3.963303 4.282125 3.889750 31 32 33 34 35 31 C 0.000000 32 H 6.445968 0.000000 33 H 2.996494 4.159732 0.000000 34 H 4.437080 4.940149 4.869704 0.000000 35 H 2.818401 7.125873 4.747613 3.513632 0.000000 36 H 7.836484 8.765741 8.550698 5.269042 5.208814 37 H 9.093222 8.317892 9.210099 5.642276 6.802817 38 H 10.992910 9.038482 10.823502 7.017103 8.929183 39 H 9.444486 7.353223 9.433105 5.014703 8.076488 40 H 7.139854 6.469282 7.535028 2.781764 5.624283 41 H 3.366509 5.177488 4.032861 3.162803 4.519474 42 H 3.386873 7.870823 4.620481 6.928493 6.058339 43 H 2.134829 7.948986 3.989466 6.558169 4.566241 44 H 2.807671 5.157392 2.724700 3.622890 2.577295 45 H 4.108349 4.585890 3.808689 2.526642 3.065610 46 H 4.264087 7.361938 6.146319 2.675813 3.060787 47 H 4.441034 8.569708 6.762579 3.924971 2.517513 48 H 3.087227 7.838004 5.632188 3.766504 2.474371 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728227 2.460341 0.000000 39 H 6.286965 4.955025 4.298852 0.000000 40 H 4.741854 4.295190 4.955273 2.475054 0.000000 41 H 8.230054 8.803084 10.088305 7.376147 5.490797 42 H 11.091899 12.211034 13.890099 11.609692 9.535659 43 H 9.704455 11.110597 13.083681 11.552953 9.254543 44 H 5.990945 6.998266 8.950624 8.256228 6.085225 45 H 4.823689 5.433701 7.239542 6.611079 4.565688 46 H 5.824995 6.905002 8.480400 6.379180 4.037526 47 H 5.396758 7.009155 8.906380 7.543326 5.144491 48 H 6.716251 8.127383 9.939376 8.087563 5.699669 41 42 43 44 45 41 H 0.000000 42 H 4.287090 0.000000 43 H 4.950676 2.521472 0.000000 44 H 4.457461 5.962414 4.521245 0.000000 45 H 4.539056 7.172142 6.078899 1.773599 0.000000 46 H 3.520164 6.447627 6.092922 4.761709 4.400330 47 H 4.914600 6.921725 6.018876 4.921184 4.846944 48 H 3.562679 5.184960 4.589771 4.430086 4.751001 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773423 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329290 0.0729431 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5963766318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5539267894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000035 -0.000006 0.000021 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2808 2689. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001849 -0.000000080 -0.000000376 2 9 0.000002598 -0.000000999 -0.000001396 3 9 -0.000000946 0.000001170 0.000000324 4 8 -0.000000026 -0.000004259 0.000002396 5 7 -0.000002554 0.000003224 -0.000001232 6 7 -0.000000175 -0.000000353 0.000000432 7 7 -0.000003909 0.000001177 -0.000003842 8 7 0.000002170 -0.000001743 0.000001642 9 7 0.000001456 -0.000005771 -0.000000013 10 6 0.000005285 -0.000002929 0.000004505 11 6 0.000000333 0.000000363 0.000002389 12 6 -0.000002679 0.000002254 0.000002981 13 6 -0.000001095 -0.000000078 -0.000002359 14 6 0.000002169 -0.000000339 0.000000024 15 6 -0.000000942 0.000002094 0.000000419 16 6 -0.000004145 -0.000001564 -0.000002351 17 6 0.000000345 0.000000082 0.000000912 18 6 -0.000000521 0.000001218 0.000001747 19 6 -0.000005230 0.000006395 -0.000003150 20 6 0.000001537 0.000000974 -0.000003670 21 6 -0.000000350 0.000000049 -0.000000150 22 6 0.000004334 -0.000003278 -0.000002056 23 6 0.000001516 -0.000003717 -0.000000732 24 6 -0.000001462 -0.000000781 0.000003625 25 6 -0.000001598 -0.000000182 -0.000001203 26 6 -0.000001129 0.000000482 -0.000001731 27 6 -0.000000512 -0.000000398 0.000002758 28 6 0.000003135 0.000000354 -0.000001854 29 6 -0.000001062 0.000001683 -0.000000795 30 6 -0.000001071 0.000000395 0.000005002 31 6 -0.000002630 0.000004160 -0.000000021 32 1 0.000003431 0.000000312 0.000001600 33 1 0.000001722 -0.000000408 0.000001700 34 1 -0.000000281 0.000002567 -0.000003095 35 1 0.000000169 0.000001978 -0.000000581 36 1 -0.000000076 -0.000000956 -0.000000186 37 1 -0.000000436 -0.000001754 -0.000000192 38 1 -0.000000587 -0.000001940 -0.000000303 39 1 -0.000000481 -0.000001457 -0.000001598 40 1 -0.000000479 -0.000001107 -0.000000985 41 1 -0.000000689 0.000000407 0.000000184 42 1 0.000000405 0.000001530 0.000000004 43 1 0.000000961 0.000000880 0.000000734 44 1 0.000001507 -0.000000474 0.000000190 45 1 0.000000787 -0.000001008 0.000000109 46 1 -0.000000236 0.000000885 -0.000000416 47 1 -0.000000127 0.000000827 -0.000000129 48 1 -0.000000283 0.000000116 0.000000740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006395 RMS 0.000002012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004784 RMS 0.000001186 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 DE= 6.07D-10 DEPred=-3.69D-10 R=-1.65D+00 Trust test=-1.65D+00 RLast= 3.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00001 0.00170 0.00302 0.00368 0.00405 Eigenvalues --- 0.00703 0.00750 0.01045 0.01254 0.01376 Eigenvalues --- 0.01623 0.01727 0.01818 0.01890 0.02009 Eigenvalues --- 0.02048 0.02109 0.02141 0.02155 0.02174 Eigenvalues --- 0.02189 0.02199 0.02229 0.02257 0.02272 Eigenvalues --- 0.02316 0.02377 0.02458 0.02507 0.02578 Eigenvalues --- 0.02738 0.03184 0.03232 0.04327 0.04780 Eigenvalues --- 0.04875 0.04963 0.05075 0.05225 0.05516 Eigenvalues --- 0.05593 0.05711 0.06199 0.06445 0.06946 Eigenvalues --- 0.07570 0.07948 0.08266 0.08968 0.11401 Eigenvalues --- 0.12449 0.12937 0.14030 0.14303 0.14556 Eigenvalues --- 0.15041 0.15382 0.15668 0.15711 0.15797 Eigenvalues --- 0.15907 0.15950 0.15998 0.16212 0.16248 Eigenvalues --- 0.17198 0.18090 0.18859 0.19302 0.19548 Eigenvalues --- 0.20585 0.21213 0.21829 0.22193 0.22451 Eigenvalues --- 0.22725 0.23227 0.23315 0.23796 0.23964 Eigenvalues --- 0.24322 0.24951 0.26155 0.26852 0.27322 Eigenvalues --- 0.27942 0.29005 0.29597 0.30210 0.31191 Eigenvalues --- 0.31876 0.33078 0.33210 0.34229 0.34350 Eigenvalues --- 0.34570 0.34614 0.34808 0.35141 0.35253 Eigenvalues --- 0.35341 0.35380 0.35512 0.35578 0.35640 Eigenvalues --- 0.35973 0.36233 0.36416 0.36659 0.37922 Eigenvalues --- 0.38481 0.38824 0.39431 0.40736 0.41675 Eigenvalues --- 0.42185 0.43013 0.43152 0.44145 0.45262 Eigenvalues --- 0.45819 0.46486 0.47213 0.47521 0.47924 Eigenvalues --- 0.48776 0.48957 0.49590 0.50130 0.50983 Eigenvalues --- 0.51567 0.52687 0.53866 0.55533 0.59437 Eigenvalues --- 0.63155 0.66602 1.26387 Eigenvalue 1 is 6.82D-06 Eigenvector: D76 D75 D74 D73 D19 1 0.37138 0.34828 0.34770 0.32461 -0.16807 D17 D18 D43 D44 D40 1 -0.16289 -0.15920 -0.14375 -0.14084 -0.13798 En-DIIS/RFO-DIIS IScMMF= 0 using points: 124 123 122 121 120 RFO step: Lambda=-6.87249845D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01589 0.02409 0.73644 0.07877 0.14480 Iteration 1 RMS(Cart)= 0.00005284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 -0.00001 0.00000 -0.00001 1.83714 R7 2.55463 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49257 0.00000 -0.00001 0.00000 -0.00001 2.49257 R13 2.46014 0.00000 0.00001 0.00000 0.00001 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93605 0.00000 0.00002 0.00000 0.00002 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 0.00000 -0.00001 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61842 0.00000 0.00001 0.00000 0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 -0.00001 0.00000 -0.00001 1.86723 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78635 0.00000 0.00001 0.00000 0.00001 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01129 0.00000 -0.00001 0.00000 -0.00001 2.01128 A10 2.12193 0.00000 0.00001 0.00000 0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00001 0.00000 0.00001 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 -0.00001 0.00000 0.00000 2.20988 A15 1.95483 0.00000 0.00001 0.00000 0.00001 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92854 0.00000 -0.00001 0.00000 -0.00001 1.92853 A19 1.91803 0.00000 -0.00001 0.00000 -0.00001 1.91802 A20 1.89862 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91665 0.00000 0.00001 0.00000 0.00000 1.91665 A22 1.92923 0.00000 -0.00001 0.00000 -0.00001 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00001 1.90681 A26 1.92700 0.00000 0.00001 0.00000 0.00001 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88482 0.00000 -0.00001 0.00000 -0.00001 1.88481 A30 1.91556 0.00000 -0.00001 0.00000 -0.00001 1.91556 A31 1.90361 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00001 0.00000 0.00001 1.88922 A33 1.92021 0.00000 -0.00001 0.00000 -0.00001 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92803 0.00000 0.00001 0.00000 0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00001 0.00000 0.00001 2.14171 A41 2.15702 0.00000 -0.00001 0.00000 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08165 0.00000 -0.00001 0.00000 -0.00001 2.08164 A47 2.20844 0.00000 0.00001 0.00000 0.00000 2.20844 A48 2.11429 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07749 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 -0.00001 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09241 0.00000 -0.00001 0.00000 -0.00001 2.09240 A58 2.09503 0.00000 0.00001 0.00000 0.00001 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10036 0.00000 -0.00001 0.00000 -0.00001 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09789 0.00000 -0.00001 0.00000 -0.00001 2.09788 A67 2.14015 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07113 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 -0.00001 0.00000 -0.00001 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12020 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00001 0.00000 0.00000 2.08111 A79 2.11990 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00001 0.00000 0.00001 2.05092 A83 2.14730 0.00000 -0.00001 0.00000 0.00000 2.14730 A84 3.14008 0.00000 0.00002 0.00000 0.00002 3.14010 A85 3.14375 0.00000 0.00007 0.00000 0.00007 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12908 0.00000 0.00004 0.00000 0.00004 3.12913 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11027 0.00000 0.00003 0.00000 0.00003 -3.11024 D5 1.21057 0.00000 -0.00006 0.00000 -0.00006 1.21051 D6 -0.90686 0.00000 -0.00004 0.00000 -0.00004 -0.90691 D7 -3.00538 0.00000 -0.00005 0.00000 -0.00005 -3.00543 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08194 0.00000 -0.00003 0.00000 -0.00004 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00845 D11 3.13700 0.00000 -0.00001 0.00000 -0.00002 3.13698 D12 -3.07606 0.00000 0.00004 0.00000 0.00004 -3.07602 D13 0.06938 0.00000 0.00002 0.00000 0.00002 0.06940 D14 -1.60705 0.00000 0.00005 0.00000 0.00005 -1.60700 D15 2.53405 0.00000 0.00006 0.00000 0.00006 2.53411 D16 0.48827 0.00000 0.00005 0.00000 0.00004 0.48832 D17 1.45347 0.00000 0.00001 0.00000 0.00000 1.45347 D18 -0.68862 0.00000 0.00002 -0.00001 0.00001 -0.68860 D19 -2.73439 0.00000 0.00000 -0.00001 0.00000 -2.73440 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D22 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D23 -3.13647 0.00000 0.00001 0.00000 0.00001 -3.13647 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13956 0.00000 0.00002 0.00000 0.00002 -3.13954 D26 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D27 -3.13693 0.00000 -0.00004 0.00000 -0.00004 -3.13697 D28 0.01421 0.00000 0.00000 0.00000 0.00000 0.01421 D29 -3.13893 0.00000 -0.00003 0.00000 -0.00003 -3.13896 D30 0.92557 0.00000 0.00004 0.00000 0.00004 0.92560 D31 3.05051 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D50 2.03799 0.00000 -0.00002 0.00001 -0.00002 2.03797 D51 -1.06741 0.00000 0.00000 0.00000 0.00001 -1.06741 D52 -2.13559 0.00000 -0.00003 0.00001 -0.00002 -2.13561 D53 1.04219 0.00000 0.00000 0.00001 0.00001 1.04219 D54 1.00222 0.00000 -0.00002 -0.00001 -0.00003 1.00219 D55 3.10028 0.00000 -0.00003 -0.00001 -0.00003 3.10024 D56 -1.08979 0.00000 -0.00002 -0.00001 -0.00003 -1.08982 D57 -1.13639 0.00000 -0.00002 -0.00001 -0.00003 -1.13642 D58 0.96166 0.00000 -0.00002 -0.00001 -0.00003 0.96163 D59 3.05478 0.00000 -0.00002 -0.00001 -0.00003 3.05475 D60 3.07979 0.00000 -0.00003 -0.00001 -0.00004 3.07976 D61 -1.10534 0.00000 -0.00003 -0.00001 -0.00004 -1.10537 D62 0.98778 0.00000 -0.00003 -0.00001 -0.00003 0.98775 D63 2.36331 0.00000 -0.00002 -0.00001 -0.00003 2.36328 D64 -0.79133 0.00000 0.00002 0.00000 0.00002 -0.79131 D65 -1.77244 0.00000 -0.00002 -0.00001 -0.00003 -1.77248 D66 1.35610 0.00000 0.00002 0.00000 0.00002 1.35612 D67 0.30344 0.00000 -0.00002 -0.00001 -0.00003 0.30341 D68 -2.85120 0.00000 0.00002 0.00000 0.00002 -2.85118 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13974 0.00000 0.00003 0.00000 0.00003 3.13977 D71 3.10204 0.00000 -0.00003 0.00000 -0.00003 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82939 0.00000 0.00004 -0.00002 0.00003 2.82941 D74 -0.31146 0.00000 0.00001 -0.00002 -0.00001 -0.31147 D75 -0.32532 0.00000 0.00001 -0.00002 -0.00001 -0.32533 D76 2.81702 0.00000 -0.00003 -0.00002 -0.00004 2.81698 D77 3.12946 0.00000 -0.00003 0.00000 -0.00003 3.12943 D78 -0.03279 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01288 0.00000 0.00001 0.00000 0.00001 -0.01287 D80 3.10806 0.00000 0.00004 0.00000 0.00004 3.10810 D81 -3.13305 0.00000 0.00002 0.00000 0.00002 -3.13303 D82 0.00338 0.00000 0.00001 0.00000 0.00001 0.00338 D83 0.00928 0.00000 -0.00002 0.00000 -0.00002 0.00926 D84 -3.13748 0.00000 -0.00003 0.00000 -0.00003 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13867 0.00000 0.00002 0.00000 0.00002 3.13869 D87 -3.11390 0.00000 -0.00003 0.00000 -0.00002 -3.11393 D88 0.01749 0.00000 -0.00001 0.00000 -0.00001 0.01748 D89 3.14010 0.00000 0.00001 0.00000 0.00001 3.14011 D90 0.00203 0.00000 -0.00001 0.00000 -0.00001 0.00201 D91 0.00866 0.00000 -0.00001 0.00000 0.00000 0.00865 D92 -3.12941 0.00000 -0.00003 0.00000 -0.00003 -3.12944 D93 3.13955 0.00000 -0.00001 -0.00001 -0.00002 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00557 0.00000 0.00001 0.00000 0.00001 -0.00556 D96 3.13825 0.00000 0.00002 0.00000 0.00002 3.13828 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13655 0.00000 0.00002 0.00000 0.00002 -3.13653 D99 3.13920 0.00000 -0.00001 0.00000 -0.00001 3.13919 D100 0.00280 0.00000 0.00001 0.00000 0.00000 0.00281 D101 -3.10665 0.00000 0.00003 0.00000 0.00003 -3.10662 D102 0.02490 0.00000 0.00002 0.00000 0.00002 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02616 0.00000 -0.00004 0.00000 -0.00004 -0.02620 D106 3.10462 0.00000 -0.00003 0.00000 -0.00003 3.10459 D107 -3.13260 0.00000 -0.00001 0.00000 -0.00002 -3.13262 D108 -0.00183 0.00000 -0.00001 0.00000 -0.00001 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00001 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 -0.00001 0.00000 -0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13866 0.00000 -0.00001 0.00000 -0.00001 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00001 0.00000 0.00001 0.00123 D121 3.13230 0.00000 0.00001 0.00000 0.00001 3.13231 D122 0.00132 0.00000 0.00000 0.00000 0.00001 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.096972D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988494 7.925181 6.666756 2 9 0 -2.032095 10.800155 2.837377 3 9 0 2.387636 9.510143 -0.021466 4 8 0 1.075920 8.398700 4.442607 5 7 0 1.120321 11.153824 5.092950 6 7 0 2.125781 10.890951 5.957512 7 7 0 2.739718 12.499709 4.489653 8 7 0 -0.505154 7.357794 6.483466 9 7 0 3.779293 4.284759 11.994643 10 6 0 3.068359 11.722575 5.555564 11 6 0 1.508199 12.107778 4.225955 12 6 0 -0.107261 10.392679 5.135209 13 6 0 -0.066055 9.168020 4.179963 14 6 0 -1.360490 8.308923 4.362928 15 6 0 -1.357658 7.090933 3.428097 16 6 0 -1.491108 7.853080 5.792520 17 6 0 -2.205353 7.240728 8.035381 18 6 0 -0.886380 7.012515 7.763408 19 6 0 2.992999 4.749991 11.280907 20 6 0 0.113076 6.438019 8.683201 21 6 0 -0.104020 6.415783 10.065689 22 6 0 0.834636 5.860889 10.920558 23 6 0 2.016604 5.324453 10.398242 24 6 0 2.249136 5.351191 9.019388 25 6 0 1.301611 5.904891 8.172555 26 6 0 0.048614 9.657476 2.738917 27 6 0 1.174550 9.344561 1.979861 28 6 0 1.292224 9.826370 0.686053 29 6 0 0.322369 10.622772 0.099413 30 6 0 -0.806479 10.941936 0.845702 31 6 0 -0.921987 10.458229 2.137358 32 1 0 4.026167 11.775229 6.052855 33 1 0 0.868645 12.478513 3.437736 34 1 0 0.945608 7.984822 5.312576 35 1 0 -2.220454 8.939494 4.125036 36 1 0 -2.753201 7.027950 8.941058 37 1 0 -1.004605 6.851840 10.484431 38 1 0 0.662297 5.848892 11.990684 39 1 0 3.167241 4.937558 8.618023 40 1 0 1.476112 5.923178 7.103261 41 1 0 1.956079 8.733261 2.410510 42 1 0 0.450897 10.982992 -0.913992 43 1 0 -1.596992 11.561113 0.438682 44 1 0 -0.943555 11.046098 4.882733 45 1 0 -0.223656 10.055659 6.165873 46 1 0 -0.469821 6.482157 3.610079 47 1 0 -2.246562 6.478250 3.596307 48 1 0 -1.352075 7.410996 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883064 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657309 4.243055 4.783707 0.000000 5 N 5.457413 3.892354 5.519513 2.831188 0.000000 6 N 5.954379 5.199175 6.141936 3.099752 1.351858 7 N 7.647124 5.328105 5.423252 4.425914 2.190393 8 N 2.553919 5.241695 7.437404 2.783592 4.357241 9 N 9.351043 12.652199 13.176806 9.014765 10.093937 10 C 7.234668 5.852695 6.038336 4.031952 2.081428 11 C 6.608470 4.021406 5.055858 3.740463 1.346164 12 C 4.090927 3.025071 5.796092 2.419828 1.445021 13 C 4.033539 2.886471 4.877464 1.401765 2.486856 14 C 2.846977 2.997431 5.891883 2.439365 3.844582 15 C 3.720820 3.816038 5.637313 2.943092 5.041745 16 C 1.735411 4.208419 7.182823 2.951204 4.266599 17 C 1.718989 6.302284 9.547700 5.001568 5.918642 18 C 2.540568 6.318596 8.806906 4.098762 5.320586 19 C 8.194540 11.539032 12.278809 7.984399 9.099825 20 C 3.987159 7.602871 9.506987 4.770113 6.011927 21 C 4.706508 8.671141 10.841315 6.078098 6.976831 22 C 6.080499 9.897087 11.638590 6.961506 7.877677 23 C 6.763046 10.175557 11.235123 6.767974 7.932907 24 C 6.292303 9.286410 9.952543 5.622337 7.096597 25 C 4.975340 7.971282 9.017720 4.492497 6.088360 26 C 5.258592 2.375871 3.621111 2.354238 2.988157 27 C 6.427485 3.624454 2.346125 2.639981 3.601069 28 C 7.596570 4.077689 1.341832 4.024515 4.605694 29 C 7.833824 3.615441 2.349018 4.937375 5.084698 30 C 6.909897 2.342863 3.606159 4.790532 4.668680 31 C 5.585896 1.356201 4.063618 3.680688 3.659289 32 H 8.025287 6.927670 6.686761 4.764221 3.122740 33 H 6.785052 3.404646 4.804648 4.206852 2.134918 34 H 4.161072 4.787424 5.732195 0.972174 3.181405 35 H 2.842368 2.270596 6.225240 3.355502 4.123213 36 H 2.456183 7.211411 10.626209 6.064420 6.843606 37 H 4.434244 8.667316 11.355516 6.574572 7.217371 38 H 6.781111 10.749781 12.675698 7.977849 8.713830 39 H 7.115224 9.737505 9.805972 5.812678 7.433572 40 H 4.912359 7.368188 8.028632 3.656151 5.614944 41 H 6.573996 4.512183 2.589266 2.239649 3.708517 42 H 8.868335 4.502383 2.591687 5.980165 6.046541 43 H 7.344738 2.553842 4.505050 5.759924 5.404802 44 H 4.135775 2.329997 6.124309 3.358677 2.077349 45 H 3.526209 3.860520 6.737923 2.721041 2.040443 46 H 4.215365 4.656488 5.524661 2.599145 5.152856 47 H 3.474440 4.393272 6.614866 3.929789 5.952885 48 H 4.613725 3.486346 4.916999 3.333113 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436400 6.398732 0.000000 9 N 9.100705 11.175464 7.627130 0.000000 10 C 1.319702 1.359451 5.716845 9.863482 0.000000 11 C 2.204624 1.319010 5.631367 11.256554 2.085748 12 C 2.431241 3.600224 3.344644 9.973155 3.468413 13 C 3.306406 4.366741 2.962406 9.985097 4.271134 14 C 4.622083 5.864337 2.476475 10.042627 5.717526 15 C 5.742162 6.868060 3.183278 10.375384 6.750396 16 C 4.726285 6.417828 1.301853 8.886865 5.984804 17 C 6.033274 8.042562 2.304956 7.760766 7.351768 18 C 5.232269 7.346792 1.379421 6.863856 6.534463 19 C 8.173249 10.307445 6.484841 1.159361 9.022315 20 C 5.595442 7.824908 2.463134 5.389186 6.814862 21 C 6.471187 8.728870 3.725670 4.831382 7.652925 22 C 7.183343 9.437151 4.870683 3.508397 8.254214 23 C 7.121650 9.323016 5.081261 2.595483 8.092817 24 C 6.330817 8.477056 4.247761 3.511524 7.298201 25 C 5.517832 7.689184 2.868510 4.834470 6.619327 26 C 4.024356 4.287821 4.429091 11.333690 4.617033 27 C 4.372399 4.324785 5.201068 11.518773 4.693306 28 C 5.442098 4.869225 6.552437 12.836634 5.519274 29 C 6.135270 5.351698 7.218103 13.914641 6.206417 30 C 5.893331 5.317946 6.687395 13.771209 6.148705 31 C 4.906090 4.807184 5.354914 12.545112 5.404217 32 H 2.098215 2.150214 6.342872 9.564149 1.080494 33 H 3.232648 2.146600 6.114373 12.199596 3.145692 34 H 3.202240 4.927498 1.966941 8.146795 4.305336 35 H 5.104499 6.116485 3.317562 10.935915 6.145201 36 H 6.901361 8.940207 3.346979 7.715112 8.209241 37 H 6.826912 9.047416 4.063639 5.635275 8.037837 38 H 7.997707 10.237896 5.828309 3.487433 9.038809 39 H 6.603472 8.626259 4.888799 3.493182 7.444789 40 H 5.139414 7.188769 2.523427 5.649308 6.209961 41 H 4.155195 4.372991 4.953639 10.722355 4.479344 42 H 7.073279 6.061230 8.293279 14.919028 7.018065 43 H 6.690713 6.008193 7.443078 14.676171 6.926330 44 H 3.255771 3.979196 4.044518 10.890375 4.123807 45 H 2.502196 4.191024 2.731040 9.126963 3.740114 46 H 5.628948 6.876462 3.004054 9.653208 6.615558 47 H 6.645646 7.868865 3.484507 10.566664 7.719458 48 H 6.080904 6.860949 4.186626 11.334624 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335051 1.553700 0.000000 14 C 4.762293 2.551282 1.564316 0.000000 15 C 5.832533 3.921638 2.558873 1.535388 0.000000 16 C 5.436214 2.965915 2.521940 1.506184 2.487805 17 C 7.210435 4.769464 4.811995 3.916854 4.687013 18 C 6.649006 4.352006 4.261480 3.669975 4.361556 19 C 10.301166 8.900626 8.905066 8.915005 9.277654 20 C 7.345718 5.317530 5.269170 4.933198 5.495951 21 C 8.312674 6.334457 6.497539 6.138744 6.788598 22 C 9.181232 7.409086 7.562010 7.335801 7.902919 23 C 9.185265 7.609023 7.601150 7.532387 7.942860 24 C 8.317299 6.786461 6.583945 6.592435 6.877369 25 C 7.354871 5.599163 5.334727 5.232534 5.566712 26 C 3.216465 2.511381 1.526214 2.538027 3.006611 27 C 3.576539 3.563399 2.531940 3.630149 3.686232 28 C 4.216914 4.698324 3.806015 4.781102 4.692898 29 C 4.543102 5.059325 4.349490 5.134537 5.135807 30 C 4.259464 4.380692 3.848675 4.428381 4.669345 31 C 3.604033 3.107280 2.563102 3.124894 3.632423 32 H 3.128629 4.454071 5.201110 6.624742 7.603786 33 H 1.080631 2.860859 3.519081 4.817728 5.829454 34 H 4.300700 2.633964 1.925158 2.514947 3.107303 35 H 4.893982 2.756407 2.167181 1.092588 2.155763 36 H 8.136115 5.727729 5.871003 4.953767 5.687200 37 H 8.550297 6.477418 6.781731 6.302583 7.069205 38 H 10.009007 8.260494 8.517892 8.265960 8.884862 39 H 8.570574 7.253323 6.931622 7.069108 7.214365 40 H 6.821231 5.133881 4.631733 4.609503 4.785471 41 H 3.857953 3.799345 2.721948 3.871902 3.835828 42 H 5.366757 6.103511 5.432287 6.186893 6.105140 43 H 4.927929 5.063783 4.697642 5.102193 5.382972 44 H 2.751294 1.090912 2.188851 2.817118 4.234474 45 H 3.312672 1.090596 2.180959 2.755737 4.191775 46 H 5.994954 4.213034 2.775185 2.167290 1.091779 47 H 6.796048 4.718854 3.511428 2.173522 1.092623 48 H 5.799540 4.243885 2.822656 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736845 6.615140 5.704508 0.000000 20 C 3.596087 2.537543 1.474781 4.229832 0.000000 21 C 4.716970 3.036162 2.503732 3.720638 1.399606 22 C 5.972829 4.412452 3.775678 2.454074 2.420639 23 C 6.317490 5.203858 4.268398 1.436124 2.793710 24 C 5.537287 4.937721 3.764166 2.455452 2.420118 25 C 4.154430 3.755272 2.486270 3.722425 1.399143 26 C 3.866663 6.242882 5.754610 10.281946 6.760442 27 C 4.885348 7.247012 6.567746 10.532155 7.383054 28 C 6.141402 8.539977 7.921682 11.870686 8.765026 29 C 6.585694 8.989282 8.557561 12.909208 9.551826 30 C 5.872032 8.206539 7.956217 12.714941 9.086102 31 C 4.524479 6.840031 6.597473 11.468025 7.751226 32 H 6.774316 7.957635 7.052840 8.817819 7.121574 33 H 5.701585 7.617230 7.188093 11.214199 8.035755 34 H 2.487024 4.230354 3.210629 7.090622 3.800898 35 H 2.119609 4.263430 4.327903 9.794821 5.699088 36 H 3.490989 1.079658 2.207287 6.609297 2.937695 37 H 4.822156 2.755154 2.728326 4.586173 2.159835 38 H 6.860843 5.079867 4.649977 2.672740 3.404138 39 H 6.179316 5.874421 4.633321 2.675163 3.403462 40 H 3.774515 4.019698 2.683994 4.596743 2.149219 41 H 4.908748 7.154323 6.300321 9.778834 6.929029 42 H 7.651473 10.057409 9.635884 13.929399 10.624360 43 H 6.513394 8.760460 8.651376 13.601958 9.856090 44 H 3.364950 5.100213 4.956949 9.801738 6.065841 45 H 2.568498 3.917399 3.500291 8.041179 4.420141 46 H 2.772275 4.813605 4.207724 8.592620 5.106690 47 H 2.698930 4.504271 4.415911 9.460073 5.607674 48 H 3.440136 5.718225 5.414467 10.252813 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786655 2.423850 1.398579 0.000000 25 C 2.412626 2.787746 2.408694 1.386187 0.000000 26 C 8.013330 9.053793 9.017391 7.926582 6.721333 27 C 8.694429 9.601437 9.366935 8.164354 7.084979 28 C 10.077657 10.985423 10.729334 9.507228 8.451378 29 C 10.826228 11.833644 11.705063 10.538878 9.401752 30 C 10.295031 11.402326 11.435774 10.363511 9.137759 31 C 8.936938 10.068062 10.160373 9.137844 7.880411 32 H 7.866699 8.298183 8.033259 7.295645 6.810081 33 H 9.035072 9.989331 10.047240 9.157473 8.112859 34 H 5.114263 5.997739 5.838544 4.730291 3.554199 35 H 6.792626 8.061669 8.388939 7.537097 6.164103 36 H 2.942397 4.260637 5.270325 5.276460 4.277073 37 H 1.084686 2.134244 3.386450 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405050 3.871689 39 H 3.870663 3.405181 2.154724 1.084022 2.148197 40 H 3.393443 3.871322 3.392271 2.143893 1.083593 41 H 8.259326 9.051468 8.684901 7.429775 6.452067 42 H 11.904651 12.901154 12.745083 11.559537 10.443953 43 H 11.017379 12.176826 12.294179 11.268733 10.010371 44 H 7.000548 8.154980 8.480602 7.728982 6.503515 45 H 5.335876 6.428305 6.731718 6.032352 4.856139 46 H 6.466306 7.451891 7.321321 6.158931 4.928223 47 H 6.815225 7.969917 8.110004 7.133819 5.818962 48 H 7.846043 8.947724 8.940574 7.825811 6.543757 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593567 5.534361 6.330486 7.105614 7.152852 33 H 3.019777 3.469962 3.845132 3.858315 3.447572 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754177 4.036324 4.995203 5.050249 4.094280 36 H 7.295966 8.321789 9.609459 10.027789 9.200207 37 H 8.305050 9.126340 10.494353 11.127865 10.472499 38 H 10.023828 10.615964 12.000493 12.818261 12.341274 39 H 8.158881 8.213263 9.504331 10.629283 10.594903 40 H 5.918634 6.168146 7.513273 8.513001 8.339976 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975961 4.909028 4.966076 4.040700 45 H 3.460739 4.470274 5.690245 6.117328 5.424887 46 H 3.333219 3.681701 4.778964 5.486077 5.257828 47 H 4.013780 4.746857 5.674724 6.000395 5.437293 48 H 2.671095 3.207121 3.963394 4.282222 3.889830 31 32 33 34 35 31 C 0.000000 32 H 6.445916 0.000000 33 H 2.996480 4.159736 0.000000 34 H 4.437078 4.940147 4.869724 0.000000 35 H 2.818410 7.125879 4.747586 3.513630 0.000000 36 H 7.836485 8.765741 8.550611 5.269029 5.208828 37 H 9.093211 8.317890 9.210018 5.642257 6.802830 38 H 10.992906 9.038524 10.823464 7.017093 8.929193 39 H 9.444501 7.353339 9.433182 5.014723 8.076489 40 H 7.139871 6.469361 7.535085 2.781791 5.624285 41 H 3.366509 5.177404 4.032942 3.162783 4.519464 42 H 3.386875 7.870651 4.620458 6.928485 6.058366 43 H 2.134827 7.948880 3.989400 6.558164 4.566267 44 H 2.807693 5.157418 2.724683 3.622860 2.577277 45 H 4.108365 4.585924 3.808685 2.526591 3.065622 46 H 4.264096 7.361907 6.146339 2.675805 3.060784 47 H 4.441088 8.569700 6.762605 3.924957 2.517530 48 H 3.087282 7.838010 5.632249 3.766522 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728216 2.460338 0.000000 39 H 6.286948 4.955023 4.298851 0.000000 40 H 4.741847 4.295193 4.955272 2.475049 0.000000 41 H 8.230033 8.803044 10.088270 7.376143 5.490796 42 H 11.091916 12.211017 13.890081 11.609698 9.535677 43 H 9.704472 11.110591 13.083677 11.552965 9.254560 44 H 5.990854 6.998182 8.950569 8.256228 6.085215 45 H 4.823615 5.433624 7.239490 6.611065 4.565666 46 H 5.825036 6.905025 8.480404 6.379146 4.037503 47 H 5.396778 7.009157 8.906353 7.543250 5.144428 48 H 6.716269 8.127395 9.939376 8.087544 5.699658 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962424 4.521261 0.000000 45 H 4.539023 7.172131 6.078911 1.773605 0.000000 46 H 3.520146 6.447671 6.092952 4.761683 4.400295 47 H 4.914609 6.921834 6.018973 4.921174 4.846924 48 H 3.562721 5.185067 4.589849 4.430102 4.751009 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329308 0.0729430 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5983058751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558559318 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000029 0.000009 -0.000016 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3401 664. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1365 254. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000051 0.000000082 0.000000282 2 9 0.000000179 0.000000862 0.000000645 3 9 -0.000000128 0.000000814 0.000000084 4 8 0.000000145 0.000000044 -0.000000344 5 7 0.000000586 0.000000277 0.000000281 6 7 0.000000218 -0.000000331 0.000000443 7 7 0.000000566 -0.000000112 0.000000416 8 7 0.000000069 -0.000000214 -0.000000179 9 7 -0.000000063 -0.000001859 -0.000001154 10 6 0.000000192 -0.000000602 0.000000679 11 6 0.000000102 -0.000000198 0.000000896 12 6 0.000000704 -0.000000041 0.000000305 13 6 0.000000022 0.000000600 0.000000222 14 6 -0.000000080 0.000000473 -0.000000008 15 6 -0.000000256 0.000000624 -0.000000263 16 6 -0.000000111 0.000000251 0.000000001 17 6 0.000000128 -0.000000173 -0.000000447 18 6 -0.000000326 -0.000000411 0.000000220 19 6 -0.000000490 -0.000001350 -0.000001320 20 6 -0.000000035 -0.000000637 -0.000000462 21 6 0.000000121 -0.000001174 -0.000000643 22 6 -0.000000008 -0.000001121 -0.000000794 23 6 -0.000000133 -0.000001484 -0.000000780 24 6 -0.000000295 -0.000001097 -0.000000589 25 6 -0.000000150 -0.000000490 -0.000000242 26 6 -0.000000019 0.000000649 0.000000363 27 6 0.000000063 0.000000625 -0.000000019 28 6 -0.000000256 0.000001003 0.000000342 29 6 -0.000000055 0.000001187 0.000000542 30 6 0.000000167 0.000001120 0.000000287 31 6 -0.000000132 0.000000883 0.000000723 32 1 0.000000454 -0.000000574 0.000000530 33 1 0.000000420 0.000000474 0.000000833 34 1 -0.000000130 -0.000000126 0.000000140 35 1 -0.000000042 0.000000746 0.000000173 36 1 -0.000000015 -0.000000317 -0.000000245 37 1 0.000000142 -0.000000931 -0.000000222 38 1 0.000000025 -0.000001429 -0.000000654 39 1 -0.000000427 -0.000000987 -0.000000882 40 1 -0.000000253 -0.000000536 -0.000000601 41 1 -0.000000151 0.000000435 -0.000000050 42 1 -0.000000041 0.000001316 0.000000551 43 1 0.000000115 0.000001295 0.000000790 44 1 0.000000123 0.000000410 0.000000553 45 1 0.000000197 -0.000000150 0.000000379 46 1 -0.000000392 0.000000494 -0.000000362 47 1 -0.000000482 0.000000720 -0.000000253 48 1 -0.000000320 0.000000962 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000539 RMS 0.000000119 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 DE= -9.37D-10 DEPred=-1.10D-09 R= 8.54D-01 Trust test= 8.54D-01 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00009 0.00282 0.00433 0.00475 0.00558 Eigenvalues --- 0.00795 0.00861 0.01022 0.01269 0.01543 Eigenvalues --- 0.01654 0.01794 0.01906 0.02010 0.02026 Eigenvalues --- 0.02084 0.02134 0.02157 0.02166 0.02174 Eigenvalues --- 0.02196 0.02220 0.02233 0.02288 0.02326 Eigenvalues --- 0.02431 0.02468 0.02568 0.02725 0.02767 Eigenvalues --- 0.02961 0.03296 0.03481 0.04349 0.04848 Eigenvalues --- 0.05014 0.05217 0.05313 0.05513 0.05568 Eigenvalues --- 0.05629 0.05767 0.06386 0.06793 0.07400 Eigenvalues --- 0.07598 0.08266 0.08623 0.08778 0.10805 Eigenvalues --- 0.12654 0.13627 0.13956 0.14346 0.14843 Eigenvalues --- 0.15180 0.15585 0.15686 0.15846 0.15909 Eigenvalues --- 0.15922 0.15966 0.16020 0.16217 0.17014 Eigenvalues --- 0.17575 0.18185 0.18997 0.19568 0.20056 Eigenvalues --- 0.21150 0.21551 0.22076 0.22455 0.22593 Eigenvalues --- 0.22816 0.23368 0.23510 0.23783 0.24297 Eigenvalues --- 0.24930 0.25429 0.26423 0.27092 0.27381 Eigenvalues --- 0.28075 0.28975 0.29643 0.30446 0.31160 Eigenvalues --- 0.32059 0.32537 0.33766 0.34322 0.34446 Eigenvalues --- 0.34543 0.34653 0.34858 0.35171 0.35354 Eigenvalues --- 0.35444 0.35490 0.35628 0.35718 0.35733 Eigenvalues --- 0.35970 0.36223 0.36706 0.36992 0.38093 Eigenvalues --- 0.38728 0.39477 0.40058 0.41164 0.42098 Eigenvalues --- 0.42650 0.42748 0.43623 0.44378 0.45504 Eigenvalues --- 0.46299 0.46684 0.47350 0.47923 0.48308 Eigenvalues --- 0.49103 0.49587 0.50496 0.50950 0.51571 Eigenvalues --- 0.52299 0.53796 0.55252 0.57083 0.59427 Eigenvalues --- 0.63689 0.67727 1.26845 Eigenvalue 1 is 9.38D-05 Eigenvector: D56 D55 D54 D59 D58 1 -0.19781 -0.19413 -0.18205 -0.18064 -0.17695 D62 D57 D61 D11 D43 1 -0.16675 -0.16488 -0.16307 -0.15837 -0.15350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 125 124 123 122 121 RFO step: Lambda=-6.81843266D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.33675 0.02352 0.02918 0.70531 -0.09477 Iteration 1 RMS(Cart)= 0.00010220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00001 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00001 0.00001 2.53570 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00001 0.00001 2.49388 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60674 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 -0.00002 -0.00002 2.95611 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 -0.00001 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04025 R31 2.78693 0.00000 0.00000 0.00001 0.00001 2.78694 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64488 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00002 -0.00002 2.64400 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 0.00002 0.00002 1.86725 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 0.00000 -0.00002 -0.00002 2.26123 A6 1.78636 0.00000 0.00000 -0.00001 -0.00001 1.78635 A7 1.78503 0.00000 0.00000 -0.00002 -0.00002 1.78502 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00001 0.00001 2.01129 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 -0.00001 -0.00001 2.14993 A12 1.92926 0.00000 0.00000 0.00001 0.00001 1.92927 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85571 0.00000 0.00000 -0.00001 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92852 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00001 0.00001 1.89864 A21 1.91665 0.00000 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0.00001 0.00134 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00002 -0.00871 D124 -3.13967 0.00000 0.00000 0.00002 0.00002 -3.13966 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000485 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-2.676582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988531 7.925163 6.666743 2 9 0 -2.032071 10.800200 2.837328 3 9 0 2.387719 9.510085 -0.021384 4 8 0 1.075868 8.398679 4.442628 5 7 0 1.120308 11.153792 5.093032 6 7 0 2.125709 10.890898 5.957652 7 7 0 2.739787 12.499605 4.489776 8 7 0 -0.505199 7.357760 6.483439 9 7 0 3.779451 4.285015 11.994585 10 6 0 3.068330 11.722498 5.555743 11 6 0 1.508271 12.107694 4.226026 12 6 0 -0.107309 10.392688 5.135216 13 6 0 -0.066092 9.168026 4.179970 14 6 0 -1.360547 8.308975 4.362933 15 6 0 -1.357786 7.090996 3.428091 16 6 0 -1.491151 7.853070 5.792503 17 6 0 -2.205403 7.240675 8.035354 18 6 0 -0.886428 7.012476 7.763385 19 6 0 2.993130 4.750149 11.280814 20 6 0 0.113058 6.437993 8.683163 21 6 0 -0.104004 6.415742 10.065658 22 6 0 0.834718 5.860925 10.920507 23 6 0 2.016699 5.324565 10.398165 24 6 0 2.249188 5.351281 9.019305 25 6 0 1.301604 5.904913 8.172488 26 6 0 0.048607 9.657465 2.738924 27 6 0 1.174560 9.344530 1.979900 28 6 0 1.292273 9.826314 0.686089 29 6 0 0.322443 10.622709 0.099406 30 6 0 -0.806417 10.941905 0.845665 31 6 0 -0.921969 10.458220 2.137329 32 1 0 4.026114 11.775138 6.053084 33 1 0 0.868791 12.478388 3.437732 34 1 0 0.945547 7.984782 5.312587 35 1 0 -2.220490 8.939584 4.125079 36 1 0 -2.753242 7.027922 8.941040 37 1 0 -1.004600 6.851753 10.484420 38 1 0 0.662402 5.848913 11.990635 39 1 0 3.167303 4.937694 8.617916 40 1 0 1.476067 5.923186 7.103184 41 1 0 1.956067 8.733220 2.410570 42 1 0 0.450998 10.982915 -0.914000 43 1 0 -1.596901 11.561099 0.438615 44 1 0 -0.943568 11.046129 4.882683 45 1 0 -0.223770 10.055677 6.165871 46 1 0 -0.469933 6.482220 3.610007 47 1 0 -2.246677 6.478311 3.596362 48 1 0 -1.352285 7.411068 2.383739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883141 0.000000 3 F 8.726230 5.419518 0.000000 4 O 4.657279 4.243062 4.783678 0.000000 5 N 5.457396 3.892392 5.519543 2.831192 0.000000 6 N 5.954313 5.199209 6.142000 3.099777 1.351856 7 N 7.647113 5.328151 5.423260 4.425884 2.190398 8 N 2.553916 5.241741 7.437351 2.783557 4.357219 9 N 9.351052 12.652145 13.176562 9.014635 10.093690 10 C 7.234614 5.852735 6.038406 4.031960 2.081423 11 C 6.608471 4.021448 5.055838 3.740412 1.346158 12 C 4.090929 3.025073 5.796092 2.419847 1.445026 13 C 4.033534 2.886477 4.877455 1.401769 2.486864 14 C 2.846961 2.997435 5.891892 2.439367 3.844563 15 C 3.720757 3.816000 5.637347 2.943126 5.041755 16 C 1.735408 4.208472 7.182800 2.951176 4.266585 17 C 1.718985 6.302360 9.547671 5.001539 5.918623 18 C 2.540563 6.318654 8.806857 4.098731 5.320552 19 C 8.194549 11.538986 12.278565 7.984262 9.099602 20 C 3.987164 7.602908 9.506891 4.770055 6.011851 21 C 4.706535 8.671197 10.841220 6.078042 6.976752 22 C 6.080528 9.897106 11.638434 6.961413 7.877530 23 C 6.763058 10.175528 11.234911 6.767847 7.932707 24 C 6.292307 9.286374 9.952331 5.622214 7.096417 25 C 4.975333 7.971270 9.017562 4.492402 6.088238 26 C 5.258597 2.375868 3.621114 2.354233 2.988203 27 C 6.427474 3.624450 2.346125 2.639963 3.601106 28 C 7.596570 4.077689 1.341835 4.024495 4.605748 29 C 7.833850 3.615447 2.349019 4.937361 5.084775 30 C 6.909942 2.342868 3.606160 4.790526 4.668757 31 C 5.585933 1.356199 4.063624 3.680688 3.659357 32 H 8.025219 6.927712 6.686850 4.764242 3.122736 33 H 6.785079 3.404673 4.804524 4.206747 2.134908 34 H 4.161041 4.787451 5.732160 0.972174 3.181410 35 H 2.842357 2.270616 6.225289 3.355502 4.123176 36 H 2.456182 7.211481 10.626178 6.064385 6.843563 37 H 4.434282 8.667407 11.355460 6.574540 7.217329 38 H 6.781147 10.749811 12.675547 7.977761 8.713687 39 H 7.115219 9.737436 9.805713 5.812534 7.433362 40 H 4.912335 7.368163 8.028475 3.656061 5.614848 41 H 6.573965 4.512181 2.589255 2.239627 3.708540 42 H 8.868363 4.502386 2.591695 5.980151 6.046619 43 H 7.344810 2.553853 4.505048 5.759923 5.404879 44 H 4.135840 2.329977 6.124278 3.358685 2.077359 45 H 3.526169 3.860500 6.737928 2.721078 2.040438 46 H 4.215336 4.656422 5.524595 2.599149 5.152846 47 H 3.474330 4.393281 6.614935 3.929795 5.952876 48 H 4.613645 3.486269 4.917125 3.333216 5.240417 6 7 8 9 10 6 N 0.000000 7 N 2.262674 0.000000 8 N 4.436348 6.398687 0.000000 9 N 9.100391 11.175086 7.627104 0.000000 10 C 1.319706 1.359457 5.716787 9.863089 0.000000 11 C 2.204620 1.319012 5.631326 11.256246 2.085739 12 C 2.431251 3.600229 3.344669 9.973039 3.468417 13 C 3.306423 4.366734 2.962405 9.984999 4.271146 14 C 4.622059 5.864317 2.476484 10.042606 5.717507 15 C 5.742184 6.868067 3.183272 10.375431 6.750424 16 C 4.726241 6.417806 1.301854 8.886848 5.984764 17 C 6.033200 8.042536 2.304962 7.760793 7.351698 18 C 5.232189 7.346737 1.379428 6.863856 6.534379 19 C 8.172959 10.307106 6.484809 1.159362 9.021958 20 C 5.595313 7.824790 2.463128 5.389181 6.814718 21 C 6.471039 8.728745 3.725674 4.831354 7.652757 22 C 7.183120 9.436931 4.870674 3.508359 8.253954 23 C 7.121383 9.322720 5.081233 2.595480 8.092498 24 C 6.330586 8.476783 4.247732 3.511541 7.297921 25 C 5.517670 7.688998 2.868482 4.834483 6.619136 26 C 4.024415 4.287854 4.429078 11.333564 4.617094 27 C 4.372465 4.324803 5.201029 11.518597 4.693373 28 C 5.442181 4.869274 6.552398 12.836438 5.519369 29 C 6.135368 5.351789 7.218085 13.914473 6.206533 30 C 5.893418 5.318039 6.687400 13.771086 6.148807 31 C 4.906161 4.807257 5.354925 12.545011 5.404298 32 H 2.098221 2.150214 6.342809 9.563693 1.080495 33 H 3.232640 2.146596 6.114328 12.199305 3.145682 34 H 3.202249 4.927468 1.966904 8.146680 4.305328 35 H 5.104449 6.116462 3.317567 10.935879 6.145163 36 H 6.901257 8.940158 3.346983 7.715164 8.209140 37 H 6.826796 9.047344 4.063656 5.635236 8.037709 38 H 7.997484 10.237681 5.828303 3.487375 9.038546 39 H 6.603224 8.625938 4.888761 3.493223 7.444479 40 H 5.139303 7.188615 2.523391 5.649335 6.209822 41 H 4.155256 4.372983 4.953582 10.722155 4.479400 42 H 7.073382 6.061329 8.293260 14.918848 7.018190 43 H 6.690797 6.008291 7.443102 14.676069 6.926430 44 H 3.255782 3.979205 4.044583 10.890304 4.123811 45 H 2.502199 4.191032 2.731082 9.126896 3.740116 46 H 5.628964 6.876426 3.004068 9.653296 6.615566 47 H 6.645629 7.868863 3.484450 10.566689 7.719455 48 H 6.080996 6.861025 4.186638 11.334694 6.942037 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.335025 1.553703 0.000000 14 C 4.762260 2.551252 1.564307 0.000000 15 C 5.832516 3.921625 2.558876 1.535386 0.000000 16 C 5.436194 2.965925 2.521937 1.506180 2.487768 17 C 7.210425 4.769485 4.811998 3.916851 4.686975 18 C 6.648965 4.352027 4.261480 3.669983 4.361551 19 C 10.300888 8.900525 8.904968 8.914977 9.277677 20 C 7.345624 5.317528 5.269148 4.933201 5.495961 21 C 8.312583 6.334459 6.497524 6.138754 6.788611 22 C 9.181061 7.409041 7.561958 7.335796 7.902939 23 C 9.185022 7.608936 7.601063 7.532364 7.942881 24 C 8.317066 6.786384 6.583861 6.592415 6.877394 25 C 7.354710 5.599123 5.334669 5.232520 5.566727 26 C 3.216475 2.511390 1.526211 2.538020 3.006602 27 C 3.576524 3.563403 2.531932 3.630150 3.686251 28 C 4.216931 4.698334 3.806009 4.781103 4.692904 29 C 4.543166 5.059346 4.349490 5.134538 5.135787 30 C 4.259541 4.380713 3.848678 4.428381 4.669307 31 C 3.604093 3.107297 2.563105 3.124887 3.632382 32 H 3.128621 4.454081 5.201129 6.624727 7.603825 33 H 1.080628 2.860833 3.519009 4.817671 5.829385 34 H 4.300660 2.634004 1.925175 2.514957 3.107334 35 H 4.893952 2.756343 2.167171 1.092587 2.155766 36 H 8.136088 5.727732 5.870997 4.953762 5.687169 37 H 8.550259 6.477448 6.781741 6.302602 7.069212 38 H 10.008845 8.260455 8.517846 8.265958 8.884880 39 H 8.570297 7.253223 6.931516 7.069076 7.214390 40 H 6.821086 5.133851 4.631676 4.609484 4.785480 41 H 3.857911 3.799349 2.721941 3.871903 3.835866 42 H 5.366826 6.103531 5.432286 6.186895 6.105119 43 H 4.928016 5.063806 4.697650 5.102200 5.382932 44 H 2.751296 1.090912 2.188845 2.817095 4.234441 45 H 3.312663 1.090591 2.180961 2.755688 4.191750 46 H 5.994892 4.213019 2.775158 2.167285 1.091781 47 H 6.796033 4.718827 3.511427 2.173521 1.092624 48 H 5.799577 4.243896 2.822701 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.226356 1.365920 0.000000 19 C 7.736824 6.615170 5.704507 0.000000 20 C 3.596087 2.537561 1.474786 4.229826 0.000000 21 C 4.716984 3.036202 2.503745 3.720625 1.399608 22 C 5.972832 4.412500 3.775689 2.454055 2.420642 23 C 6.317473 5.203893 4.268401 1.436120 2.793708 24 C 5.537268 4.937748 3.764172 2.455449 2.420122 25 C 4.154410 3.755285 2.486271 3.722423 1.399145 26 C 3.866658 6.242885 5.754604 10.281821 6.760409 27 C 4.885326 7.246991 6.567713 10.531976 7.382986 28 C 6.141385 8.539963 7.921651 11.870491 8.764956 29 C 6.585695 8.989295 8.557554 12.909043 9.551784 30 C 5.872051 8.206577 7.956235 12.714823 9.086090 31 C 4.524498 6.840066 6.597494 11.467929 7.751223 32 H 6.774271 7.957548 7.052741 8.817408 7.121407 33 H 5.701565 7.617246 7.188064 11.213939 8.035673 34 H 2.486999 4.230324 3.210596 7.090499 3.800839 35 H 2.119612 4.263423 4.327903 9.794782 5.699082 36 H 3.490992 1.079656 2.207284 6.609356 2.937718 37 H 4.822183 2.755197 2.728338 4.586157 2.159834 38 H 6.860850 5.079917 4.649988 2.672718 3.404139 39 H 6.179285 5.874442 4.633322 2.675169 3.403464 40 H 3.774483 4.019695 2.683990 4.596747 2.149222 41 H 4.908712 7.154280 6.300268 9.778628 6.928937 42 H 7.651475 10.057424 9.635876 13.929224 10.624314 43 H 6.513431 8.760524 8.651416 13.601864 9.856102 44 H 3.365004 5.100299 4.957023 9.801685 6.065890 45 H 2.568490 3.917407 3.500320 8.041126 4.420164 46 H 2.772256 4.813606 4.207753 8.592680 5.106735 47 H 2.698855 4.504171 4.415846 9.460070 5.607631 48 H 3.440106 5.718182 5.414471 10.252857 6.540402 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408030 1.399143 0.000000 24 C 2.786655 2.423847 1.398578 0.000000 25 C 2.412629 2.787746 2.408693 1.386191 0.000000 26 C 8.013307 9.053728 9.017282 7.926472 6.721254 27 C 8.694366 9.601326 9.366776 8.164195 7.084860 28 C 10.077594 10.985308 10.729164 9.507055 8.451250 29 C 10.826200 11.833564 11.704925 10.538733 9.401649 30 C 10.295038 11.402286 11.435679 10.363407 9.137690 31 C 8.936951 10.068033 10.160295 9.137760 7.880357 32 H 7.866496 8.297876 8.032893 7.295333 6.809873 33 H 9.035010 9.989189 10.047014 9.157244 8.112694 34 H 5.114208 5.997651 5.838426 4.730176 3.554105 35 H 6.792626 8.061655 8.388906 7.537068 6.164081 36 H 2.942446 4.260707 5.270386 5.276510 4.277102 37 H 1.084684 2.134246 3.386442 3.871062 3.400017 38 H 2.148071 1.083979 2.155231 3.405044 3.871687 39 H 3.870663 3.405177 2.154726 1.084021 2.148197 40 H 3.393448 3.871325 3.392275 2.143901 1.083596 41 H 8.259235 9.051328 8.684715 7.429590 6.451925 42 H 11.904620 12.901069 12.744937 11.559383 10.443845 43 H 11.017413 12.176815 12.294108 11.268651 10.010322 44 H 7.000613 8.154997 8.480567 7.728948 6.503516 45 H 5.335898 6.428290 6.731674 6.032326 4.856142 46 H 6.466355 7.451948 7.321379 6.158989 4.928271 47 H 6.815185 7.969897 8.109995 7.133815 5.818936 48 H 7.846067 8.947756 8.940614 7.825859 6.543794 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406106 1.385611 0.000000 29 C 2.823781 2.428189 1.385284 0.000000 30 C 2.442393 2.786102 2.382122 1.390364 0.000000 31 C 1.394684 2.379185 2.721813 2.393480 1.384088 32 H 5.593635 5.534442 6.330596 7.105741 7.152961 33 H 3.019709 3.469847 3.845046 3.858298 3.447596 34 H 3.197829 3.606683 4.991587 5.875727 5.636253 35 H 2.754193 4.036352 4.995242 5.050293 4.094319 36 H 7.295964 8.321765 9.609443 10.027802 9.200244 37 H 8.305057 9.126310 10.494329 11.127878 10.472546 38 H 10.023770 10.615859 12.000384 12.818191 12.341246 39 H 8.158741 8.213068 9.504116 10.629094 10.594758 40 H 5.918551 6.168026 7.513142 8.512889 8.339894 41 H 2.144866 1.081633 2.146931 3.402995 3.867627 42 H 3.906737 3.403308 2.146102 1.083174 2.163144 43 H 3.409244 3.869074 3.379060 2.163219 1.083492 44 H 2.740165 3.975935 4.909006 4.966065 4.040692 45 H 3.460741 4.470281 5.690255 6.117342 5.424894 46 H 3.333145 3.681634 4.778874 5.485967 5.257719 47 H 4.013796 4.746896 5.674767 6.000426 5.437312 48 H 2.671134 3.207227 3.963472 4.282234 3.889788 31 32 33 34 35 31 C 0.000000 32 H 6.446002 0.000000 33 H 2.996490 4.159725 0.000000 34 H 4.437091 4.940145 4.869648 0.000000 35 H 2.818433 7.125843 4.747551 3.513632 0.000000 36 H 7.836517 8.765616 8.550620 5.268993 5.208816 37 H 9.093259 8.317725 9.210018 5.642224 6.802841 38 H 10.992888 9.038209 10.823340 7.017010 8.929182 39 H 9.444383 7.352997 9.432896 5.014594 8.076449 40 H 7.139806 6.469219 7.534919 2.781703 5.624261 41 H 3.366508 5.177477 4.032806 3.162754 4.519486 42 H 3.386879 7.870790 4.620451 6.928475 6.058413 43 H 2.134831 7.948986 3.989456 6.558177 4.566314 44 H 2.807681 5.157425 2.724682 3.622902 2.577213 45 H 4.108367 4.585933 3.808669 2.526658 3.065516 46 H 4.264000 7.361933 6.146210 2.675828 3.060782 47 H 4.441094 8.569701 6.762562 3.924943 2.517557 48 H 3.087236 7.838136 5.632212 3.766607 2.474350 36 37 38 39 40 36 H 0.000000 37 H 2.338975 0.000000 38 H 4.728289 2.460339 0.000000 39 H 6.286995 4.955021 4.298846 0.000000 40 H 4.741858 4.295196 4.955274 2.475052 0.000000 41 H 8.229986 8.802984 10.088133 7.375924 5.490657 42 H 11.091931 12.211030 13.890006 11.609498 9.535558 43 H 9.704538 11.110669 13.083680 11.552840 9.254495 44 H 5.990924 6.998284 8.950597 8.256162 6.085213 45 H 4.823597 5.433663 7.239478 6.611025 4.565686 46 H 5.825049 6.905069 8.480458 6.379200 4.037539 47 H 5.396690 7.009106 8.906329 7.543254 5.144394 48 H 6.716225 8.127408 9.939404 8.087597 5.699696 41 42 43 44 45 41 H 0.000000 42 H 4.287089 0.000000 43 H 4.950665 2.521458 0.000000 44 H 4.457441 5.962411 4.521258 0.000000 45 H 4.539039 7.172145 6.078918 1.773606 0.000000 46 H 3.520104 6.447559 6.092849 4.761649 4.400299 47 H 4.914649 6.921869 6.018996 4.921147 4.846863 48 H 3.562864 5.185074 4.589782 4.430061 4.751003 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773426 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329254 0.0729449 0.0654513 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6031146372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5606646429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000141 -0.000016 0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3520 3342. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2960 2784. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000003511 0.000000285 -0.000000047 2 9 -0.000001610 0.000000052 0.000000224 3 9 -0.000002988 0.000000340 0.000000783 4 8 -0.000001244 0.000002929 -0.000001824 5 7 -0.000005128 -0.000004946 -0.000003618 6 7 0.000002661 0.000006866 0.000002151 7 7 -0.000002180 -0.000005578 0.000007570 8 7 -0.000003876 0.000002147 0.000002714 9 7 -0.000001801 -0.000003457 -0.000004183 10 6 0.000003616 -0.000002628 -0.000001701 11 6 0.000001783 0.000003294 -0.000003818 12 6 0.000007391 -0.000000039 -0.000002715 13 6 0.000002935 -0.000000670 0.000004671 14 6 -0.000000065 -0.000007329 -0.000000547 15 6 0.000000460 0.000000915 -0.000003432 16 6 0.000000624 0.000003356 0.000006058 17 6 0.000004890 0.000002100 0.000000874 18 6 0.000003403 -0.000004114 -0.000004281 19 6 0.000004685 0.000002040 0.000004903 20 6 -0.000001167 -0.000000906 -0.000000036 21 6 0.000002208 0.000001811 -0.000002950 22 6 -0.000008217 0.000000418 -0.000001149 23 6 0.000003248 -0.000008440 -0.000004033 24 6 -0.000003894 0.000001598 -0.000004815 25 6 0.000001326 -0.000000821 0.000000480 26 6 0.000000929 0.000001096 -0.000001408 27 6 -0.000000080 -0.000001703 -0.000000044 28 6 0.000004015 0.000001320 -0.000001058 29 6 -0.000002277 0.000003024 0.000001179 30 6 -0.000000300 -0.000000090 0.000001645 31 6 0.000003006 0.000003679 -0.000000855 32 1 -0.000000432 -0.000001022 0.000000966 33 1 -0.000001852 0.000002665 0.000000335 34 1 -0.000002265 0.000001084 0.000000574 35 1 -0.000001420 0.000000713 0.000000286 36 1 -0.000001260 -0.000001713 0.000000641 37 1 -0.000000887 -0.000001019 0.000000223 38 1 0.000000143 -0.000000786 0.000000672 39 1 0.000000122 -0.000001724 -0.000000665 40 1 0.000000078 -0.000000109 0.000001933 41 1 0.000000310 0.000000946 0.000000768 42 1 0.000000362 0.000001307 0.000000389 43 1 -0.000000717 0.000001097 0.000001008 44 1 0.000000919 0.000001349 0.000001384 45 1 -0.000000822 -0.000001458 0.000003118 46 1 -0.000001217 0.000000863 -0.000001014 47 1 -0.000000348 0.000000800 -0.000000487 48 1 0.000000443 0.000000461 -0.000000872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008440 RMS 0.000002717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006969 RMS 0.000001630 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 DE= 2.14D-09 DEPred=-2.68D-11 R=-8.00D+01 Trust test=-8.00D+01 RLast= 4.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00210 0.00268 0.00399 0.00439 0.00560 Eigenvalues --- 0.00763 0.00970 0.01206 0.01290 0.01480 Eigenvalues --- 0.01756 0.01837 0.01909 0.01995 0.02068 Eigenvalues --- 0.02101 0.02139 0.02149 0.02162 0.02176 Eigenvalues --- 0.02200 0.02214 0.02236 0.02266 0.02308 Eigenvalues --- 0.02397 0.02452 0.02588 0.02649 0.02745 Eigenvalues --- 0.02813 0.03269 0.03689 0.04425 0.04886 Eigenvalues --- 0.04987 0.05256 0.05367 0.05483 0.05582 Eigenvalues --- 0.05627 0.05813 0.06500 0.06688 0.07542 Eigenvalues --- 0.07760 0.08110 0.08461 0.08839 0.11074 Eigenvalues --- 0.12538 0.13545 0.14139 0.14539 0.15150 Eigenvalues --- 0.15472 0.15582 0.15640 0.15779 0.15882 Eigenvalues --- 0.15925 0.15972 0.16034 0.16858 0.16968 Eigenvalues --- 0.17512 0.18194 0.19081 0.19543 0.19877 Eigenvalues --- 0.20965 0.21698 0.22044 0.22332 0.22554 Eigenvalues --- 0.22789 0.23507 0.23753 0.23887 0.24307 Eigenvalues --- 0.24973 0.25168 0.26711 0.27077 0.27815 Eigenvalues --- 0.28456 0.29090 0.29566 0.30292 0.30868 Eigenvalues --- 0.31933 0.32356 0.33105 0.34357 0.34416 Eigenvalues --- 0.34559 0.34648 0.34799 0.35143 0.35221 Eigenvalues --- 0.35339 0.35474 0.35570 0.35614 0.35703 Eigenvalues --- 0.36030 0.36141 0.36480 0.36811 0.38112 Eigenvalues --- 0.38539 0.38988 0.40308 0.40995 0.42134 Eigenvalues --- 0.42577 0.43059 0.43519 0.44165 0.44849 Eigenvalues --- 0.46428 0.46653 0.47169 0.47380 0.47911 Eigenvalues --- 0.48676 0.49214 0.49664 0.50552 0.51198 Eigenvalues --- 0.52392 0.52716 0.53787 0.55439 0.59448 Eigenvalues --- 0.63532 0.67013 1.26609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 126 125 124 123 122 RFO step: Lambda=-1.51899557D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00551 0.25905 0.02448 0.03090 0.68007 Iteration 1 RMS(Cart)= 0.00009615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00001 0.00000 0.00001 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 -0.00001 0.00000 -0.00001 2.53569 R5 2.64896 -0.00001 -0.00001 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54387 0.00000 0.00001 0.00000 0.00001 2.54388 R9 2.73070 0.00000 -0.00001 0.00000 -0.00001 2.73069 R10 2.49388 0.00000 -0.00001 0.00000 -0.00001 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60674 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00001 0.00000 0.00001 2.04210 R18 2.93607 0.00000 -0.00001 0.00000 -0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95611 0.00000 0.00002 0.00000 0.00002 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00001 0.00000 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04025 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 -0.00001 0.00000 -0.00001 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00001 2.71388 R33 2.64488 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64400 0.00001 0.00002 0.00000 0.00002 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 -0.00001 0.00000 -0.00001 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00001 0.00000 0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86725 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0.00000 -0.00001 3.13869 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01751 0.00000 -0.00004 0.00000 -0.00004 0.01748 D89 3.14014 0.00000 -0.00004 0.00000 -0.00004 3.14011 D90 0.00200 0.00000 0.00001 0.00000 0.00001 0.00201 D91 0.00866 0.00000 -0.00001 0.00000 -0.00001 0.00865 D92 -3.12948 0.00000 0.00004 0.00000 0.00004 -3.12944 D93 3.13951 0.00000 0.00003 0.00000 0.00003 3.13954 D94 0.00015 0.00000 0.00004 0.00000 0.00004 0.00019 D95 -0.00554 0.00000 -0.00002 0.00000 -0.00002 -0.00556 D96 3.13829 0.00000 -0.00001 0.00000 -0.00001 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13920 0.00000 -0.00001 0.00000 -0.00001 3.13919 D100 0.00281 0.00000 -0.00001 0.00000 -0.00001 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02494 0.00000 -0.00001 0.00000 -0.00001 0.02493 D103 0.00069 0.00000 0.00001 0.00000 0.00001 0.00069 D104 3.13226 0.00000 -0.00001 0.00000 -0.00001 3.13225 D105 -0.02616 0.00000 -0.00003 0.00000 -0.00003 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13258 0.00000 -0.00003 0.00000 -0.00003 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14065 0.00000 0.00003 0.00000 0.00003 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00917 0.00000 0.00004 0.00000 0.00004 0.00921 D112 -3.13055 0.00000 0.00002 0.00000 0.00002 -3.13053 D113 -3.14116 0.00000 -0.00004 0.00000 -0.00004 -3.14120 D114 -0.00107 0.00000 -0.00002 0.00000 -0.00002 -0.00108 D115 -0.00145 0.00000 -0.00001 0.00000 -0.00001 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00032 0.00000 0.00002 0.00000 0.00002 0.00034 D118 3.14130 0.00000 0.00003 0.00000 0.00003 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00001 0.00000 0.00001 0.00123 D121 3.13229 0.00000 0.00002 0.00000 0.00002 3.13231 D122 0.00134 0.00000 -0.00001 0.00000 -0.00001 0.00133 D123 -0.00871 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13966 0.00000 -0.00002 0.00000 -0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000497 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-2.268635D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988498 7.925191 6.666764 2 9 0 -2.032096 10.800150 2.837366 3 9 0 2.387647 9.510129 -0.021456 4 8 0 1.075917 8.398703 4.442616 5 7 0 1.120319 11.153831 5.092948 6 7 0 2.125772 10.890964 5.957521 7 7 0 2.739726 12.499703 4.489649 8 7 0 -0.505158 7.357802 6.483473 9 7 0 3.779312 4.284752 11.994615 10 6 0 3.068356 11.722580 5.555571 11 6 0 1.508207 12.107774 4.225946 12 6 0 -0.107264 10.392688 5.135205 13 6 0 -0.066057 9.168025 4.179966 14 6 0 -1.360494 8.308933 4.362935 15 6 0 -1.357670 7.090941 3.428106 16 6 0 -1.491112 7.853091 5.792528 17 6 0 -2.205356 7.240733 8.035387 18 6 0 -0.886385 7.012520 7.763414 19 6 0 2.993010 4.749985 11.280889 20 6 0 0.113073 6.438020 8.683203 21 6 0 -0.104028 6.415757 10.065689 22 6 0 0.834631 5.860860 10.920553 23 6 0 2.016608 5.324448 10.398233 24 6 0 2.249145 5.351212 9.019380 25 6 0 1.301617 5.904915 8.172553 26 6 0 0.048615 9.657473 2.738918 27 6 0 1.174555 9.344556 1.979868 28 6 0 1.292232 9.826359 0.686058 29 6 0 0.322378 10.622755 0.099410 30 6 0 -0.806474 10.941920 0.845693 31 6 0 -0.921985 10.458221 2.137352 32 1 0 4.026159 11.775238 6.052870 33 1 0 0.868661 12.478505 3.437718 34 1 0 0.945600 7.984829 5.312587 35 1 0 -2.220456 8.939506 4.125044 36 1 0 -2.753205 7.027954 8.941063 37 1 0 -1.004620 6.851794 10.484436 38 1 0 0.662288 5.848844 11.990678 39 1 0 3.167256 4.937597 8.618011 40 1 0 1.476123 5.923222 7.103260 41 1 0 1.956083 8.733260 2.410523 42 1 0 0.450908 10.982968 -0.913997 43 1 0 -1.596987 11.561092 0.438667 44 1 0 -0.943556 11.046108 4.882722 45 1 0 -0.223664 10.055674 6.165871 46 1 0 -0.469836 6.482160 3.610088 47 1 0 -2.246577 6.478263 3.596316 48 1 0 -1.352085 7.411003 2.383750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657308 4.243055 4.783706 0.000000 5 N 5.457417 3.892360 5.519511 2.831189 0.000000 6 N 5.954376 5.199181 6.141941 3.099757 1.351858 7 N 7.647127 5.328115 5.423245 4.425909 2.190393 8 N 2.553919 5.241698 7.437401 2.783589 4.357243 9 N 9.351044 12.652197 13.176769 9.014745 10.093934 10 C 7.234666 5.852703 6.038339 4.031952 2.081428 11 C 6.608476 4.021415 5.055847 3.740458 1.346164 12 C 4.090933 3.025074 5.796089 2.419829 1.445020 13 C 4.033542 2.886472 4.877463 1.401765 2.486856 14 C 2.846978 2.997428 5.891886 2.439366 3.844581 15 C 3.720817 3.816026 5.637317 2.943096 5.041746 16 C 1.735411 4.208421 7.182824 2.951202 4.266600 17 C 1.718989 6.302293 9.547699 5.001565 5.918649 18 C 2.540568 6.318603 8.806902 4.098759 5.320592 19 C 8.194542 11.539033 12.278780 7.984383 9.099826 20 C 3.987160 7.602877 9.506978 4.770107 6.011934 21 C 4.706511 8.671160 10.841313 6.078100 6.976857 22 C 6.080501 9.897102 11.638581 6.961503 7.877699 23 C 6.763047 10.175560 11.235101 6.767962 7.932912 24 C 6.292302 9.286402 9.952512 5.622316 7.096584 25 C 4.975339 7.971273 9.017694 4.492477 6.088346 26 C 5.258596 2.375871 3.621111 2.354238 2.988158 27 C 6.427488 3.624454 2.346125 2.639980 3.601067 28 C 7.596573 4.077689 1.341832 4.024514 4.605693 29 C 7.833830 3.615441 2.349018 4.937374 5.084700 30 C 6.909903 2.342863 3.606159 4.790532 4.668684 31 C 5.585901 1.356201 4.063618 3.680688 3.659293 32 H 8.025281 6.927678 6.686768 4.764224 3.122740 33 H 6.785063 3.404657 4.804629 4.206846 2.134918 34 H 4.161067 4.787424 5.732194 0.972175 3.181406 35 H 2.842370 2.270592 6.225245 3.355502 4.123209 36 H 2.456182 7.211420 10.626208 6.064417 6.843613 37 H 4.434249 8.667347 11.355526 6.574583 7.217412 38 H 6.781114 10.749803 12.675694 7.977851 8.713860 39 H 7.115222 9.737487 9.805928 5.812649 7.433545 40 H 4.912357 7.368167 8.028596 3.656118 5.614911 41 H 6.573998 4.512184 2.589265 2.239648 3.708512 42 H 8.868340 4.502383 2.591688 5.980164 6.046543 43 H 7.344745 2.553842 4.505050 5.759924 5.404808 44 H 4.135785 2.329999 6.124304 3.358677 2.077350 45 H 3.526210 3.860520 6.737921 2.721042 2.040442 46 H 4.215360 4.656479 5.524664 2.599152 5.152861 47 H 3.474435 4.393258 6.614871 3.929794 5.952885 48 H 4.613723 3.486330 4.917005 3.333117 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436400 6.398731 0.000000 9 N 9.100700 11.175450 7.627123 0.000000 10 C 1.319702 1.359452 5.716842 9.863469 0.000000 11 C 2.204624 1.319010 5.631367 11.256545 2.085748 12 C 2.431240 3.600223 3.344649 9.973157 3.468411 13 C 3.306408 4.366739 2.962407 9.985086 4.271134 14 C 4.622082 5.864335 2.476475 10.042618 5.717524 15 C 5.742166 6.868059 3.183278 10.375373 6.750399 16 C 4.726282 6.417826 1.301852 8.886861 5.984801 17 C 6.033273 8.042566 2.304955 7.760771 7.351767 18 C 5.232271 7.346795 1.379421 6.863855 6.534463 19 C 8.173247 10.307435 6.484836 1.159361 9.022307 20 C 5.595445 7.824909 2.463133 5.389185 6.814862 21 C 6.471208 8.728893 3.725671 4.831383 7.652944 22 C 7.183361 9.437168 4.870683 3.508400 8.254230 23 C 7.121653 9.323012 5.081258 2.595482 8.092814 24 C 6.330802 8.477032 4.247755 3.511519 7.298179 25 C 5.517814 7.689159 2.868503 4.834466 6.619304 26 C 4.024361 4.287821 4.429090 11.333673 4.617037 27 C 4.372404 4.324780 5.201066 11.518747 4.693308 28 C 5.442103 4.869221 6.552434 12.836605 5.519278 29 C 6.135277 5.351701 7.218101 13.914617 6.206425 30 C 5.893339 5.317955 6.687395 13.771194 6.148714 31 C 4.906096 4.807191 5.354914 12.545100 5.404225 32 H 2.098215 2.150214 6.342869 9.564133 1.080494 33 H 3.232649 2.146600 6.114376 12.199588 3.145692 34 H 3.202244 4.927495 1.966936 8.146778 4.305336 35 H 5.104493 6.116481 3.317563 10.935909 6.145196 36 H 6.901361 8.940214 3.346979 7.715123 8.209241 37 H 6.826947 9.047457 4.063645 5.635277 8.037872 38 H 7.997733 10.237925 5.828310 3.487439 9.038835 39 H 6.603444 8.626217 4.888791 3.493175 7.444751 40 H 5.139379 7.188725 2.523417 5.649302 6.209919 41 H 4.155198 4.372980 4.953636 10.722323 4.479343 42 H 7.073287 6.061234 8.293277 14.919002 7.018074 43 H 6.690722 6.008205 7.443078 14.676159 6.926342 44 H 3.255770 3.979198 4.044526 10.890383 4.123806 45 H 2.502193 4.191024 2.731048 9.126972 3.740112 46 H 5.628958 6.876463 3.004053 9.653194 6.615565 47 H 6.645649 7.868863 3.484509 10.566658 7.719460 48 H 6.080908 6.860947 4.186626 11.334611 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335048 1.553699 0.000000 14 C 4.762290 2.551280 1.564316 0.000000 15 C 5.832530 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965917 2.521941 1.506184 2.487805 17 C 7.210443 4.769473 4.811998 3.916855 4.687009 18 C 6.649012 4.352016 4.261482 3.669976 4.361554 19 C 10.301161 8.900631 8.905059 8.914999 9.277645 20 C 7.345723 5.317541 5.269170 4.933197 5.495948 21 C 8.312699 6.334482 6.497550 6.138748 6.788594 22 C 9.181252 7.409108 7.562016 7.335802 7.902914 23 C 9.185266 7.609031 7.601145 7.532383 7.942853 24 C 8.317279 6.786455 6.583931 6.592427 6.877363 25 C 7.354852 5.599155 5.334713 5.232526 5.566709 26 C 3.216463 2.511381 1.526214 2.538027 3.006610 27 C 3.576530 3.563397 2.531939 3.630151 3.686236 28 C 4.216907 4.698321 3.806014 4.781104 4.692900 29 C 4.543101 5.059324 4.349490 5.134537 5.135804 30 C 4.259469 4.380693 3.848675 4.428380 4.669337 31 C 3.604037 3.107280 2.563102 3.124892 3.632415 32 H 3.128629 4.454070 5.201112 6.624741 7.603791 33 H 1.080631 2.860860 3.519078 4.817726 5.829449 34 H 4.300697 2.633966 1.925158 2.514946 3.107307 35 H 4.893978 2.756401 2.167180 1.092588 2.155763 36 H 8.136125 5.727739 5.871006 4.953767 5.687195 37 H 8.550340 6.477457 6.781752 6.302593 7.069203 38 H 10.009038 8.260523 8.517902 8.265963 8.884857 39 H 8.570538 7.253305 6.931600 7.069095 7.214358 40 H 6.821191 5.133857 4.631707 4.609490 4.785469 41 H 3.857939 3.799341 2.721948 3.871905 3.835837 42 H 5.366757 6.103510 5.432286 6.186894 6.105136 43 H 4.927938 5.063785 4.697642 5.102191 5.382961 44 H 2.751296 1.090912 2.188850 2.817116 4.234470 45 H 3.312673 1.090596 2.180958 2.755734 4.191774 46 H 5.994953 4.213036 2.775187 2.167290 1.091779 47 H 6.796045 4.718853 3.511429 2.173522 1.092624 48 H 5.799535 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412454 3.775678 2.454075 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537282 4.937723 3.764165 2.455449 2.420117 25 C 4.154424 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754612 10.281934 6.760440 27 C 4.885348 7.247012 6.567744 10.532134 7.383048 28 C 6.141402 8.539978 7.921680 11.870663 8.765020 29 C 6.585695 8.989285 8.557561 12.909190 9.551823 30 C 5.872033 8.206544 7.956220 12.714930 9.086102 31 C 4.524480 6.840036 6.597476 11.468017 7.751227 32 H 6.774312 7.957631 7.052838 8.817809 7.121572 33 H 5.701588 7.617243 7.188102 11.214196 8.035762 34 H 2.487019 4.230349 3.210624 7.090609 3.800891 35 H 2.119610 4.263431 4.327905 9.794817 5.699088 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822164 2.755155 2.728328 4.586173 2.159835 38 H 6.860845 5.079868 4.649977 2.672743 3.404138 39 H 6.179308 5.874423 4.633319 2.675160 3.403462 40 H 3.774506 4.019700 2.683993 4.596739 2.149219 41 H 4.908748 7.154321 6.300318 9.778808 6.929020 42 H 7.651474 10.057412 9.635884 13.929379 10.624356 43 H 6.513395 8.760467 8.651380 13.601950 9.856092 44 H 3.364955 5.100227 4.956963 9.801747 6.065855 45 H 2.568498 3.917408 3.500304 8.041190 4.420155 46 H 2.772273 4.813599 4.207720 8.592608 5.106684 47 H 2.698931 4.504266 4.415910 9.460068 5.607672 48 H 3.440136 5.718222 5.414466 10.252802 6.540374 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013338 9.053797 9.017383 7.926564 6.721316 27 C 8.694432 9.601434 9.366920 8.164330 7.084957 28 C 10.077659 10.985420 10.729317 9.507201 8.451355 29 C 10.826235 11.833646 11.705051 10.538855 9.401731 30 C 10.295043 11.402333 11.435768 10.363493 9.137743 31 C 8.936951 10.068070 10.160369 9.137829 7.880396 32 H 7.866715 8.298195 8.033253 7.295620 6.810057 33 H 9.035100 9.989353 10.047242 9.157455 8.112841 34 H 5.114263 5.997736 5.838534 4.730273 3.554180 35 H 6.792632 8.061673 8.388937 7.537090 6.164095 36 H 2.942398 4.260641 5.270332 5.276467 4.277080 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259325 9.051461 8.684882 7.429746 6.452042 42 H 11.904658 12.901155 12.745070 11.559512 10.443932 43 H 11.017393 12.176836 12.294176 11.268717 10.010357 44 H 7.000579 8.155007 8.480615 7.728979 6.503511 45 H 5.335906 6.428332 6.731731 6.032352 4.856136 46 H 6.466297 7.451882 7.321312 6.158924 4.928219 47 H 6.815219 7.969911 8.110000 7.133820 5.818965 48 H 7.846040 8.947719 8.940567 7.825802 6.543751 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593573 5.534366 6.330494 7.105625 7.152863 33 H 3.019771 3.469948 3.845117 3.858307 3.447574 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036328 4.995208 5.050253 4.094282 36 H 7.295969 8.321790 9.609460 10.027793 9.200213 37 H 8.305069 9.126354 10.494368 11.127885 10.472524 38 H 10.023837 10.615966 12.000495 12.818269 12.341287 39 H 8.158853 8.213227 9.504293 10.629248 10.594874 40 H 5.918605 6.168113 7.513240 8.512970 8.339948 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975957 4.909024 4.966073 4.040699 45 H 3.460738 4.470272 5.690244 6.117327 5.424887 46 H 3.333218 3.681705 4.778964 5.486072 5.257819 47 H 4.013778 4.746861 5.674726 6.000391 5.437284 48 H 2.671092 3.207126 3.963396 4.282217 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445925 0.000000 33 H 2.996483 4.159736 0.000000 34 H 4.437078 4.940148 4.869720 0.000000 35 H 2.818411 7.125874 4.747585 3.513628 0.000000 36 H 7.836490 8.765737 8.550626 5.269024 5.208829 37 H 9.093237 8.317921 9.210064 5.642264 6.802843 38 H 10.992921 9.038547 10.823498 7.017093 8.929200 39 H 9.444476 7.353298 9.433147 5.014699 8.076477 40 H 7.139845 6.469319 7.535047 2.781760 5.624273 41 H 3.366510 5.177406 4.032924 3.162783 4.519469 42 H 3.386875 7.870663 4.620451 6.928485 6.058370 43 H 2.134827 7.948894 3.989408 6.558163 4.566268 44 H 2.807692 5.157417 2.724688 3.622861 2.577269 45 H 4.108365 4.585921 3.808687 2.526594 3.065613 46 H 4.264088 7.361917 6.146335 2.675812 3.060784 47 H 4.441079 8.569704 6.762600 3.924961 2.517529 48 H 3.087269 7.838016 5.632240 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728218 2.460337 0.000000 39 H 6.286956 4.955022 4.298850 0.000000 40 H 4.741853 4.295193 4.955271 2.475047 0.000000 41 H 8.230031 8.803053 10.088267 7.376104 5.490761 42 H 11.091920 12.211037 13.890088 11.609662 9.535644 43 H 9.704480 11.110619 13.083695 11.552938 9.254534 44 H 5.990870 6.998228 8.950605 8.256214 6.085195 45 H 4.823625 5.433667 7.239524 6.611055 4.565647 46 H 5.825029 6.905018 8.480393 6.379138 4.037502 47 H 5.396772 7.009149 8.906345 7.543253 5.144437 48 H 6.716265 8.127395 9.939371 8.087533 5.699652 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962421 4.521262 0.000000 45 H 4.539021 7.172130 6.078912 1.773605 0.000000 46 H 3.520155 6.447666 6.092941 4.761683 4.400299 47 H 4.914618 6.921829 6.018959 4.921169 4.846923 48 H 3.562732 5.185061 4.589833 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729431 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985598711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561099155 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000155 0.000015 -0.000017 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2265 855. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000056 0.000000180 0.000000105 2 9 0.000000142 0.000000857 0.000000657 3 9 -0.000000218 0.000000896 0.000000114 4 8 -0.000000062 0.000000061 0.000000006 5 7 0.000000198 -0.000000011 0.000000396 6 7 0.000000335 -0.000000394 0.000000504 7 7 0.000000346 -0.000000188 0.000000596 8 7 0.000000029 -0.000000124 -0.000000142 9 7 -0.000000051 -0.000001892 -0.000000974 10 6 0.000000510 -0.000000293 0.000000545 11 6 0.000000541 0.000000164 0.000000687 12 6 0.000000214 0.000000136 0.000000481 13 6 0.000000046 0.000000348 0.000000207 14 6 -0.000000156 0.000000518 -0.000000002 15 6 -0.000000326 0.000000636 -0.000000198 16 6 -0.000000078 0.000000152 -0.000000110 17 6 -0.000000024 -0.000000234 -0.000000114 18 6 -0.000000106 -0.000000332 -0.000000286 19 6 -0.000000383 -0.000001488 -0.000001112 20 6 -0.000000088 -0.000000639 -0.000000467 21 6 -0.000000021 -0.000000968 -0.000000488 22 6 0.000000006 -0.000001232 -0.000000524 23 6 -0.000000117 -0.000001295 -0.000000758 24 6 -0.000000212 -0.000001033 -0.000000843 25 6 -0.000000205 -0.000000671 -0.000000580 26 6 -0.000000032 0.000000665 0.000000301 27 6 -0.000000079 0.000000622 0.000000102 28 6 -0.000000082 0.000000930 0.000000096 29 6 -0.000000089 0.000001132 0.000000508 30 6 0.000000111 0.000001144 0.000000512 31 6 0.000000028 0.000000930 0.000000451 32 1 0.000000494 -0.000000635 0.000000503 33 1 0.000000427 0.000000317 0.000000877 34 1 -0.000000062 -0.000000036 -0.000000193 35 1 -0.000000018 0.000000615 0.000000235 36 1 -0.000000001 -0.000000322 -0.000000173 37 1 0.000000094 -0.000000923 -0.000000269 38 1 0.000000043 -0.000001439 -0.000000617 39 1 -0.000000308 -0.000001059 -0.000000911 40 1 -0.000000273 -0.000000542 -0.000000611 41 1 -0.000000139 0.000000415 -0.000000037 42 1 -0.000000031 0.000001342 0.000000551 43 1 0.000000147 0.000001329 0.000000786 44 1 0.000000337 0.000000277 0.000000623 45 1 0.000000226 -0.000000083 0.000000352 46 1 -0.000000356 0.000000482 -0.000000379 47 1 -0.000000370 0.000000770 -0.000000281 48 1 -0.000000333 0.000000914 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000040 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 DE= -2.18D-09 DEPred=-2.27D-09 R= 9.60D-01 Trust test= 9.60D-01 RLast= 4.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00089 0.00201 0.00223 0.00325 0.00516 Eigenvalues --- 0.00596 0.00736 0.00999 0.01278 0.01602 Eigenvalues --- 0.01783 0.01826 0.01867 0.01961 0.02036 Eigenvalues --- 0.02076 0.02110 0.02151 0.02161 0.02171 Eigenvalues --- 0.02206 0.02219 0.02265 0.02280 0.02324 Eigenvalues --- 0.02326 0.02405 0.02548 0.02641 0.02744 Eigenvalues --- 0.02916 0.03067 0.03604 0.04272 0.04590 Eigenvalues --- 0.04736 0.05100 0.05137 0.05399 0.05509 Eigenvalues --- 0.05749 0.05783 0.06299 0.06672 0.06855 Eigenvalues --- 0.07423 0.08265 0.08423 0.09070 0.11364 Eigenvalues --- 0.12519 0.12986 0.13786 0.14195 0.14497 Eigenvalues --- 0.15012 0.15450 0.15518 0.15661 0.15805 Eigenvalues --- 0.15940 0.15960 0.16039 0.16254 0.16600 Eigenvalues --- 0.17251 0.18438 0.18804 0.19305 0.19969 Eigenvalues --- 0.20398 0.21596 0.21902 0.22217 0.22531 Eigenvalues --- 0.22775 0.23237 0.23374 0.23942 0.24189 Eigenvalues --- 0.24774 0.25064 0.26177 0.26508 0.27272 Eigenvalues --- 0.27876 0.28770 0.29788 0.30458 0.30954 Eigenvalues --- 0.31926 0.32319 0.33786 0.34197 0.34501 Eigenvalues --- 0.34527 0.34642 0.34668 0.34836 0.35212 Eigenvalues --- 0.35440 0.35468 0.35539 0.35614 0.35834 Eigenvalues --- 0.36039 0.36110 0.36283 0.36482 0.37752 Eigenvalues --- 0.38037 0.39028 0.39168 0.41067 0.41418 Eigenvalues --- 0.42513 0.42770 0.43599 0.44217 0.45691 Eigenvalues --- 0.46249 0.46644 0.46926 0.47747 0.48033 Eigenvalues --- 0.48636 0.49631 0.50206 0.51300 0.51538 Eigenvalues --- 0.52331 0.53688 0.54800 0.55742 0.58735 Eigenvalues --- 0.63737 0.67423 1.27025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 127 126 125 124 123 RFO step: Lambda=-1.01565499D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.91821 0.00950 0.07186 0.00996 -0.00953 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 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3.13977 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82943 0.00000 0.00000 0.00000 -0.00001 2.82942 D74 -0.31145 0.00000 0.00000 0.00000 -0.00001 -0.31145 D75 -0.32531 0.00000 0.00000 0.00000 0.00000 -0.32531 D76 2.81700 0.00000 0.00000 0.00000 0.00000 2.81700 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 -0.00001 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.836419D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988500 7.925185 6.666762 2 9 0 -2.032094 10.800150 2.837371 3 9 0 2.387644 9.510130 -0.021459 4 8 0 1.075918 8.398699 4.442615 5 7 0 1.120322 11.153828 5.092948 6 7 0 2.125775 10.890964 5.957522 7 7 0 2.739728 12.499700 4.489645 8 7 0 -0.505159 7.357797 6.483471 9 7 0 3.779319 4.284774 11.994620 10 6 0 3.068358 11.722582 5.555571 11 6 0 1.508210 12.107768 4.225942 12 6 0 -0.107260 10.392684 5.135206 13 6 0 -0.066056 9.168021 4.179966 14 6 0 -1.360495 8.308931 4.362934 15 6 0 -1.357674 7.090942 3.428102 16 6 0 -1.491113 7.853086 5.792527 17 6 0 -2.205359 7.240724 8.035384 18 6 0 -0.886386 7.012514 7.763412 19 6 0 2.993013 4.749997 11.280893 20 6 0 0.113072 6.438017 8.683202 21 6 0 -0.104029 6.415759 10.065688 22 6 0 0.834632 5.860869 10.920555 23 6 0 2.016608 5.324454 10.398236 24 6 0 2.249143 5.351210 9.019383 25 6 0 1.301615 5.904910 8.172554 26 6 0 0.048615 9.657471 2.738918 27 6 0 1.174553 9.344553 1.979865 28 6 0 1.292231 9.826362 0.686058 29 6 0 0.322379 10.622765 0.099415 30 6 0 -0.806471 10.941929 0.845699 31 6 0 -0.921984 10.458223 2.137355 32 1 0 4.026160 11.775244 6.052871 33 1 0 0.868664 12.478495 3.437713 34 1 0 0.945597 7.984820 5.312583 35 1 0 -2.220454 8.939507 4.125044 36 1 0 -2.753209 7.027944 8.941059 37 1 0 -1.004621 6.851797 10.484434 38 1 0 0.662290 5.848857 11.990680 39 1 0 3.167254 4.937593 8.618015 40 1 0 1.476120 5.923210 7.103261 41 1 0 1.956080 8.733253 2.410517 42 1 0 0.450911 10.982984 -0.913990 43 1 0 -1.596983 11.561106 0.438677 44 1 0 -0.943553 11.046104 4.882724 45 1 0 -0.223660 10.055667 6.165871 46 1 0 -0.469841 6.482157 3.610082 47 1 0 -2.246583 6.478266 3.596312 48 1 0 -1.352090 7.411007 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883070 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657310 4.243055 4.783708 0.000000 5 N 5.457421 3.892357 5.519511 2.831191 0.000000 6 N 5.954383 5.199180 6.141945 3.099763 1.351858 7 N 7.647132 5.328111 5.423241 4.425911 2.190393 8 N 2.553919 5.241696 7.437403 2.783590 4.357246 9 N 9.351045 12.652189 13.176770 9.014741 10.093922 10 C 7.234673 5.852700 6.038342 4.031958 2.081428 11 C 6.608479 4.021411 5.055842 3.740456 1.346164 12 C 4.090936 3.025072 5.796088 2.419829 1.445021 13 C 4.033543 2.886471 4.877463 1.401765 2.486858 14 C 2.846978 2.997426 5.891886 2.439367 3.844582 15 C 3.720816 3.816024 5.637317 2.943100 5.041748 16 C 1.735411 4.208419 7.182825 2.951204 4.266603 17 C 1.718989 6.302291 9.547701 5.001567 5.918654 18 C 2.540569 6.318601 8.806905 4.098761 5.320596 19 C 8.194542 11.539026 12.278782 7.984380 9.099818 20 C 3.987160 7.602874 9.506980 4.770107 6.011934 21 C 4.706510 8.671153 10.841314 6.078098 6.976853 22 C 6.080501 9.897095 11.638583 6.961501 7.877692 23 C 6.763047 10.175555 11.235105 6.767961 7.932907 24 C 6.292303 9.286400 9.952518 5.622317 7.096584 25 C 4.975339 7.971272 9.017700 4.492479 6.088348 26 C 5.258597 2.375871 3.621111 2.354239 2.988160 27 C 6.427489 3.624454 2.346125 2.639982 3.601069 28 C 7.596575 4.077689 1.341832 4.024516 4.605691 29 C 7.833831 3.615441 2.349018 4.937376 5.084694 30 C 6.909903 2.342864 3.606159 4.790534 4.668678 31 C 5.585901 1.356201 4.063618 3.680689 3.659291 32 H 8.025290 6.927676 6.686775 4.764233 3.122740 33 H 6.785065 3.404651 4.804619 4.206842 2.134919 34 H 4.161067 4.787422 5.732196 0.972175 3.181412 35 H 2.842371 2.270589 6.225244 3.355502 4.123207 36 H 2.456181 7.211418 10.626210 6.064419 6.843619 37 H 4.434248 8.667339 11.355526 6.574581 7.217408 38 H 6.781114 10.749794 12.675695 7.977848 8.713852 39 H 7.115223 9.737487 9.805937 5.812650 7.433546 40 H 4.912358 7.368170 8.028605 3.656124 5.614919 41 H 6.573999 4.512184 2.589265 2.239650 3.708518 42 H 8.868342 4.502383 2.591688 5.980166 6.046536 43 H 7.344746 2.553842 4.505050 5.759925 5.404800 44 H 4.135787 2.329997 6.124304 3.358677 2.077349 45 H 3.526214 3.860518 6.737920 2.721039 2.040444 46 H 4.215360 4.656477 5.524665 2.599157 5.152865 47 H 3.474432 4.393255 6.614872 3.929797 5.952886 48 H 4.613722 3.486327 4.917006 3.333120 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436407 6.398734 0.000000 9 N 9.100688 11.175439 7.627123 0.000000 10 C 1.319702 1.359452 5.716849 9.863459 0.000000 11 C 2.204624 1.319010 5.631369 11.256533 2.085748 12 C 2.431241 3.600223 3.344650 9.973146 3.468412 13 C 3.306413 4.366739 2.962408 9.985081 4.271138 14 C 4.622087 5.864335 2.476476 10.042618 5.717528 15 C 5.742174 6.868060 3.183280 10.375380 6.750405 16 C 4.726289 6.417830 1.301853 8.886860 5.984807 17 C 6.033281 8.042573 2.304955 7.760771 7.351776 18 C 5.232278 7.346800 1.379421 6.863855 6.534470 19 C 8.173240 10.307429 6.484835 1.159361 9.022301 20 C 5.595449 7.824912 2.463132 5.389186 6.814867 21 C 6.471207 8.728892 3.725670 4.831384 7.652944 22 C 7.183356 9.437164 4.870682 3.508401 8.254227 23 C 7.121650 9.323010 5.081258 2.595483 8.092813 24 C 6.330805 8.477035 4.247755 3.511519 7.298184 25 C 5.517821 7.689164 2.868504 4.834465 6.619312 26 C 4.024365 4.287820 4.429091 11.333669 4.617041 27 C 4.372409 4.324779 5.201067 11.518745 4.693313 28 C 5.442105 4.869215 6.552436 12.836604 5.519278 29 C 6.135274 5.351690 7.218103 13.914614 6.206419 30 C 5.893335 5.317943 6.687396 13.771189 6.148708 31 C 4.906096 4.807185 5.354914 12.545095 5.404223 32 H 2.098215 2.150215 6.342879 9.564123 1.080494 33 H 3.232649 2.146600 6.114375 12.199576 3.145692 34 H 3.202256 4.927502 1.966935 8.146775 4.305348 35 H 5.104495 6.116479 3.317563 10.935907 6.145196 36 H 6.901370 8.940221 3.346979 7.715125 8.209250 37 H 6.826945 9.047456 4.063644 5.635278 8.037872 38 H 7.997726 10.237919 5.828309 3.487442 9.038829 39 H 6.603449 8.626221 4.888792 3.493174 7.444758 40 H 5.139392 7.188735 2.523420 5.649301 6.209934 41 H 4.155208 4.372985 4.953638 10.722323 4.479354 42 H 7.073282 6.061219 8.293279 14.919000 7.018066 43 H 6.690715 6.008191 7.443079 14.676153 6.926333 44 H 3.255769 3.979197 4.044525 10.890371 4.123806 45 H 2.502195 4.191026 2.731046 9.126959 3.740114 46 H 5.628968 6.876466 3.004057 9.653204 6.615575 47 H 6.645656 7.868864 3.484512 10.566669 7.719465 48 H 6.080914 6.860946 4.186628 11.334618 6.941938 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335047 1.553699 0.000000 14 C 4.762288 2.551280 1.564316 0.000000 15 C 5.832528 3.921638 2.558874 1.535388 0.000000 16 C 5.436216 2.965919 2.521943 1.506184 2.487805 17 C 7.210447 4.769476 4.811999 3.916854 4.687009 18 C 6.649015 4.352018 4.261483 3.669976 4.361556 19 C 10.301153 8.900622 8.905055 8.914998 9.277652 20 C 7.345723 5.317539 5.269169 4.933197 5.495951 21 C 8.312696 6.334477 6.497547 6.138747 6.788597 22 C 9.181247 7.409101 7.562012 7.335801 7.902919 23 C 9.185261 7.609025 7.601143 7.532383 7.942860 24 C 8.317279 6.786452 6.583931 6.592429 6.877370 25 C 7.354854 5.599155 5.334714 5.232528 5.566715 26 C 3.216459 2.511380 1.526214 2.538026 3.006609 27 C 3.576526 3.563397 2.531939 3.630151 3.686235 28 C 4.216898 4.698320 3.806014 4.781105 4.692902 29 C 4.543089 5.059320 4.349489 5.134539 5.135807 30 C 4.259457 4.380689 3.848675 4.428381 4.669339 31 C 3.604030 3.107278 2.563102 3.124892 3.632414 32 H 3.128629 4.454071 5.201118 6.624747 7.603800 33 H 1.080630 2.860860 3.519074 4.817723 5.829443 34 H 4.300700 2.633967 1.925157 2.514944 3.107305 35 H 4.893974 2.756399 2.167179 1.092588 2.155763 36 H 8.136131 5.727743 5.871007 4.953767 5.687194 37 H 8.550337 6.477451 6.781749 6.302590 7.069205 38 H 10.009031 8.260514 8.517898 8.265962 8.884862 39 H 8.570539 7.253304 6.931601 7.069097 7.214366 40 H 6.821198 5.133861 4.631712 4.609494 4.785476 41 H 3.857940 3.799343 2.721949 3.871905 3.835835 42 H 5.366742 6.103506 5.432286 6.186896 6.105140 43 H 4.927924 5.063780 4.697642 5.102192 5.382964 44 H 2.751297 1.090912 2.188850 2.817115 4.234469 45 H 3.312675 1.090596 2.180957 2.755732 4.191773 46 H 5.994953 4.213038 2.775189 2.167291 1.091779 47 H 6.796043 4.718852 3.511429 2.173522 1.092623 48 H 5.799531 4.243881 2.822655 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615143 5.704507 0.000000 20 C 3.596086 2.537543 1.474780 4.229831 0.000000 21 C 4.716972 3.036164 2.503732 3.720639 1.399606 22 C 5.972829 4.412455 3.775678 2.454076 2.420640 23 C 6.317487 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937723 3.764165 2.455448 2.420117 25 C 4.154425 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242885 5.754612 10.281931 6.760440 27 C 4.885350 7.247013 6.567746 10.532134 7.383049 28 C 6.141404 8.539979 7.921682 11.870664 8.765022 29 C 6.585696 8.989286 8.557563 12.909188 9.551823 30 C 5.872034 8.206544 7.956220 12.714927 9.086101 31 C 4.524480 6.840036 6.597476 11.468013 7.751226 32 H 6.774320 7.957641 7.052848 8.817805 7.121580 33 H 5.701588 7.617246 7.188103 11.214188 8.035761 34 H 2.487018 4.230348 3.210624 7.090607 3.800891 35 H 2.119610 4.263432 4.327905 9.794815 5.699088 36 H 3.490988 1.079658 2.207287 6.609307 2.937698 37 H 4.822162 2.755155 2.728327 4.586174 2.159835 38 H 6.860844 5.079869 4.649977 2.672745 3.404139 39 H 6.179310 5.874422 4.633319 2.675158 3.403462 40 H 3.774509 4.019699 2.683993 4.596738 2.149218 41 H 4.908750 7.154323 6.300321 9.778810 6.929023 42 H 7.651476 10.057414 9.635886 13.929378 10.624357 43 H 6.513396 8.760467 8.651380 13.601945 9.856091 44 H 3.364955 5.100228 4.956962 9.801738 6.065851 45 H 2.568498 3.917411 3.500303 8.041179 4.420151 46 H 2.772275 4.813600 4.207724 8.592618 5.106690 47 H 2.698931 4.504265 4.415912 9.460077 5.607677 48 H 3.440136 5.718221 5.414468 10.252808 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013336 9.053794 9.017382 7.926566 6.721318 27 C 8.694431 9.601434 9.366921 8.164334 7.084962 28 C 10.077659 10.985420 10.729319 9.507206 8.451360 29 C 10.826233 11.833644 11.705051 10.538859 9.401736 30 C 10.295039 11.402329 11.435767 10.363495 9.137745 31 C 8.936947 10.068066 10.160367 9.137830 7.880398 32 H 7.866717 8.298194 8.033255 7.295629 6.810068 33 H 9.035096 9.989347 10.047237 9.157454 8.112841 34 H 5.114262 5.997735 5.838534 4.730275 3.554182 35 H 6.792629 8.061670 8.388936 7.537090 6.164097 36 H 2.942400 4.260643 5.270332 5.276467 4.277079 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259326 9.051462 8.684885 7.429752 6.452047 42 H 11.904656 12.901153 12.745071 11.559516 10.443937 43 H 11.017389 12.176831 12.294173 11.268718 10.010359 44 H 7.000572 8.154998 8.480607 7.728976 6.503509 45 H 5.335899 6.428323 6.731723 6.032346 4.856133 46 H 6.466303 7.451890 7.321321 6.158933 4.928227 47 H 6.815224 7.969918 8.110009 7.133828 5.818972 48 H 7.846042 8.947723 8.940573 7.825810 6.543757 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593578 5.534374 6.330497 7.105621 7.152859 33 H 3.019764 3.469940 3.845104 3.858290 3.447558 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754177 4.036326 4.995207 5.050252 4.094282 36 H 7.295970 8.321791 9.609462 10.027794 9.200212 37 H 8.305066 9.126353 10.494366 11.127881 10.472519 38 H 10.023833 10.615965 12.000493 12.818265 12.341282 39 H 8.158856 8.213232 9.504300 10.629254 10.594878 40 H 5.918612 6.168121 7.513249 8.512978 8.339955 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975957 4.909023 4.966070 4.040695 45 H 3.460737 4.470271 5.690242 6.117323 5.424883 46 H 3.333217 3.681705 4.778966 5.486076 5.257822 47 H 4.013777 4.746860 5.674727 6.000394 5.437286 48 H 2.671090 3.207125 3.963398 4.282221 3.889821 31 32 33 34 35 31 C 0.000000 32 H 6.445924 0.000000 33 H 2.996473 4.159735 0.000000 34 H 4.437077 4.940163 4.869720 0.000000 35 H 2.818409 7.125876 4.747579 3.513625 0.000000 36 H 7.836490 8.765748 8.550631 5.269024 5.208829 37 H 9.093231 8.317923 9.210060 5.642263 6.802839 38 H 10.992915 9.038543 10.823490 7.017092 8.929197 39 H 9.444478 7.353309 9.433147 5.014701 8.076478 40 H 7.139850 6.469337 7.535052 2.781765 5.624276 41 H 3.366510 5.177420 4.032920 3.162786 4.519467 42 H 3.386875 7.870657 4.620432 6.928486 6.058370 43 H 2.134827 7.948885 3.989391 6.558163 4.566268 44 H 2.807689 5.157416 2.724690 3.622862 2.577267 45 H 4.108362 4.585923 3.808689 2.526592 3.065611 46 H 4.264089 7.361930 6.146330 2.675812 3.060784 47 H 4.441078 8.569713 6.762594 3.924959 2.517529 48 H 3.087269 7.838024 5.632232 3.766524 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728220 2.460337 0.000000 39 H 6.286955 4.955021 4.298851 0.000000 40 H 4.741852 4.295192 4.955271 2.475046 0.000000 41 H 8.230034 8.803054 10.088268 7.376111 5.490770 42 H 11.091921 12.211034 13.890084 11.609668 9.535653 43 H 9.704479 11.110613 13.083687 11.552941 9.254540 44 H 5.990871 6.998220 8.950594 8.256212 6.085198 45 H 4.823628 5.433661 7.239513 6.611050 4.565649 46 H 5.825029 6.905023 8.480402 6.379148 4.037510 47 H 5.396771 7.009152 8.906352 7.543262 5.144443 48 H 6.716264 8.127396 9.939375 8.087542 5.699659 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962416 4.521256 0.000000 45 H 4.539022 7.172126 6.078907 1.773605 0.000000 46 H 3.520154 6.447670 6.092945 4.761683 4.400299 47 H 4.914616 6.921834 6.018962 4.921167 4.846921 48 H 3.562729 5.185066 4.589836 4.430092 4.751003 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5983957225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5559457642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000010 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2604 2512. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000001 0.000000011 0.000000062 2 9 0.000000246 0.000000887 0.000000546 3 9 -0.000000217 0.000001071 0.000000161 4 8 -0.000000434 0.000000040 -0.000000145 5 7 0.000000258 -0.000000514 0.000000095 6 7 0.000000132 -0.000000202 0.000000597 7 7 0.000000408 -0.000000170 0.000000906 8 7 -0.000000323 0.000000037 -0.000000157 9 7 -0.000000387 -0.000002138 -0.000001294 10 6 0.000000397 -0.000000386 0.000000224 11 6 0.000000709 0.000000385 0.000001042 12 6 0.000000288 -0.000000048 0.000000557 13 6 0.000000205 0.000000407 0.000000225 14 6 0.000000062 0.000000281 0.000000037 15 6 -0.000000215 0.000000784 -0.000000015 16 6 0.000000326 0.000000213 -0.000000384 17 6 -0.000000438 -0.000000034 0.000000248 18 6 0.000000057 -0.000000290 -0.000000632 19 6 -0.000000267 -0.000001031 -0.000000702 20 6 -0.000000009 -0.000000833 -0.000000127 21 6 0.000000158 -0.000000976 -0.000000355 22 6 0.000000090 -0.000001575 -0.000000803 23 6 -0.000000037 -0.000001452 -0.000000872 24 6 -0.000000352 -0.000000823 -0.000000651 25 6 -0.000000145 -0.000000798 -0.000000518 26 6 0.000000044 0.000000751 0.000000397 27 6 0.000000094 0.000000660 0.000000087 28 6 -0.000000218 0.000000716 0.000000113 29 6 0.000000068 0.000001103 0.000000389 30 6 0.000000103 0.000001031 0.000000592 31 6 -0.000000103 0.000001098 0.000000490 32 1 0.000000444 -0.000000738 0.000000391 33 1 0.000000266 0.000000311 0.000000774 34 1 0.000000101 -0.000000043 -0.000000103 35 1 -0.000000234 0.000000647 0.000000267 36 1 0.000000164 -0.000000306 -0.000000233 37 1 0.000000001 -0.000000801 -0.000000245 38 1 0.000000026 -0.000001429 -0.000000669 39 1 -0.000000284 -0.000001068 -0.000000940 40 1 -0.000000213 -0.000000411 -0.000000843 41 1 -0.000000151 0.000000485 -0.000000003 42 1 -0.000000074 0.000001275 0.000000534 43 1 0.000000087 0.000001279 0.000000751 44 1 0.000000207 0.000000325 0.000000655 45 1 0.000000319 0.000000160 0.000000423 46 1 -0.000000374 0.000000550 -0.000000363 47 1 -0.000000477 0.000000663 -0.000000264 48 1 -0.000000307 0.000000895 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002138 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000626 RMS 0.000000130 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 DE= -6.64D-11 DEPred=-2.84D-12 R= 2.34D+01 Trust test= 2.34D+01 RLast= 3.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00187 0.00356 0.00398 0.00532 0.00763 Eigenvalues --- 0.00785 0.00883 0.00991 0.01548 0.01615 Eigenvalues --- 0.01709 0.01724 0.01888 0.01947 0.01987 Eigenvalues --- 0.02104 0.02137 0.02143 0.02168 0.02178 Eigenvalues --- 0.02194 0.02222 0.02235 0.02279 0.02310 Eigenvalues --- 0.02382 0.02408 0.02549 0.02646 0.02769 Eigenvalues --- 0.02964 0.03333 0.03953 0.04238 0.04677 Eigenvalues --- 0.04937 0.05125 0.05331 0.05465 0.05606 Eigenvalues --- 0.05699 0.05847 0.05896 0.06627 0.07287 Eigenvalues --- 0.08004 0.08119 0.08442 0.09277 0.11025 Eigenvalues --- 0.12073 0.13052 0.13810 0.14209 0.14737 Eigenvalues --- 0.15135 0.15420 0.15569 0.15681 0.15776 Eigenvalues --- 0.15922 0.16004 0.16032 0.16179 0.16344 Eigenvalues --- 0.16901 0.17652 0.18621 0.19453 0.20967 Eigenvalues --- 0.21132 0.21516 0.21818 0.22148 0.22454 Eigenvalues --- 0.22720 0.23391 0.23797 0.23844 0.24587 Eigenvalues --- 0.24796 0.25349 0.25820 0.27124 0.27208 Eigenvalues --- 0.28146 0.28482 0.29075 0.30254 0.30863 Eigenvalues --- 0.31156 0.32676 0.33085 0.33951 0.34341 Eigenvalues --- 0.34587 0.34621 0.34812 0.34907 0.35153 Eigenvalues --- 0.35430 0.35493 0.35536 0.35587 0.35715 Eigenvalues --- 0.36009 0.36099 0.36787 0.36866 0.37291 Eigenvalues --- 0.37682 0.38910 0.39627 0.40486 0.41955 Eigenvalues --- 0.42403 0.43116 0.43300 0.44187 0.44957 Eigenvalues --- 0.45655 0.46506 0.46638 0.47660 0.47937 Eigenvalues --- 0.48240 0.48970 0.49581 0.50269 0.51237 Eigenvalues --- 0.52228 0.52800 0.53775 0.55353 0.59386 Eigenvalues --- 0.62379 0.67280 1.26955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 128 127 126 125 124 RFO step: Lambda=-1.09586585D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11982 0.74441 0.00482 0.12610 0.00484 Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 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 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.823967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925179 6.666758 2 9 0 -2.032094 10.800157 2.837370 3 9 0 2.387642 9.510127 -0.021459 4 8 0 1.075915 8.398701 4.442613 5 7 0 1.120322 11.153825 5.092953 6 7 0 2.125770 10.890955 5.957529 7 7 0 2.739734 12.499691 4.489657 8 7 0 -0.505160 7.357801 6.483470 9 7 0 3.779318 4.284777 11.994621 10 6 0 3.068359 11.722568 5.555581 11 6 0 1.508214 12.107766 4.225951 12 6 0 -0.107263 10.392685 5.135208 13 6 0 -0.066058 9.168024 4.179966 14 6 0 -1.360496 8.308933 4.362932 15 6 0 -1.357672 7.090944 3.428100 16 6 0 -1.491114 7.853087 5.792524 17 6 0 -2.205360 7.240723 8.035381 18 6 0 -0.886387 7.012515 7.763410 19 6 0 2.993015 4.750004 11.280892 20 6 0 0.113072 6.438019 8.683200 21 6 0 -0.104028 6.415761 10.065686 22 6 0 0.834634 5.860870 10.920551 23 6 0 2.016611 5.324458 10.398233 24 6 0 2.249146 5.351216 9.019380 25 6 0 1.301616 5.904914 8.172551 26 6 0 0.048615 9.657475 2.738919 27 6 0 1.174553 9.344556 1.979866 28 6 0 1.292228 9.826359 0.686057 29 6 0 0.322375 10.622757 0.099411 30 6 0 -0.806474 10.941925 0.845695 31 6 0 -0.921985 10.458226 2.137355 32 1 0 4.026162 11.775221 6.052881 33 1 0 0.868670 12.478499 3.437723 34 1 0 0.945600 7.984826 5.312584 35 1 0 -2.220457 8.939508 4.125042 36 1 0 -2.753209 7.027941 8.941056 37 1 0 -1.004620 6.851799 10.484432 38 1 0 0.662292 5.848859 11.990677 39 1 0 3.167258 4.937601 8.618012 40 1 0 1.476121 5.923216 7.103258 41 1 0 1.956080 8.733258 2.410520 42 1 0 0.450905 10.982971 -0.913996 43 1 0 -1.596987 11.561099 0.438671 44 1 0 -0.943554 11.046107 4.882726 45 1 0 -0.223665 10.055669 6.165873 46 1 0 -0.469837 6.482163 3.610081 47 1 0 -2.246579 6.478265 3.596311 48 1 0 -1.352089 7.411008 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883075 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657309 4.243055 4.783705 0.000000 5 N 5.457421 3.892359 5.519515 2.831187 0.000000 6 N 5.954377 5.199180 6.141951 3.099758 1.351858 7 N 7.647131 5.328115 5.423248 4.425904 2.190393 8 N 2.553919 5.241697 7.437399 2.783588 4.357238 9 N 9.351044 12.652190 13.176768 9.014742 10.093914 10 C 7.234668 5.852702 6.038347 4.031950 2.081428 11 C 6.608481 4.021415 5.055849 3.740453 1.346163 12 C 4.090937 3.025073 5.796092 2.419829 1.445020 13 C 4.033544 2.886472 4.877464 1.401765 2.486855 14 C 2.846978 2.997429 5.891883 2.439366 3.844580 15 C 3.720814 3.816028 5.637312 2.943095 5.041745 16 C 1.735411 4.208422 7.182822 2.951202 4.266599 17 C 1.718988 6.302294 9.547698 5.001566 5.918649 18 C 2.540568 6.318602 8.806901 4.098759 5.320588 19 C 8.194541 11.539027 12.278778 7.984380 9.099807 20 C 3.987160 7.602875 9.506976 4.770106 6.011925 21 C 4.706511 8.671154 10.841311 6.078097 6.976844 22 C 6.080501 9.897096 11.638578 6.961500 7.877683 23 C 6.763047 10.175555 11.235100 6.767960 7.932896 24 C 6.292302 9.286400 9.952512 5.622315 7.096573 25 C 4.975339 7.971272 9.017695 4.492477 6.088338 26 C 5.258597 2.375871 3.621111 2.354238 2.988159 27 C 6.427488 3.624454 2.346125 2.639980 3.601070 28 C 7.596573 4.077689 1.341832 4.024514 4.605698 29 C 7.833829 3.615441 2.349018 4.937374 5.084704 30 C 6.909904 2.342864 3.606159 4.790532 4.668687 31 C 5.585903 1.356201 4.063618 3.680688 3.659294 32 H 8.025283 6.927678 6.686778 4.764222 3.122739 33 H 6.785069 3.404657 4.804627 4.206840 2.134918 34 H 4.161070 4.787424 5.732194 0.972175 3.181401 35 H 2.842371 2.270593 6.225243 3.355502 4.123209 36 H 2.456182 7.211421 10.626207 6.064418 6.843614 37 H 4.434249 8.667340 11.355522 6.574580 7.217398 38 H 6.781114 10.749795 12.675690 7.977847 8.713842 39 H 7.115222 9.737486 9.805930 5.812648 7.433534 40 H 4.912356 7.368170 8.028598 3.656121 5.614907 41 H 6.573997 4.512184 2.589265 2.239647 3.708514 42 H 8.868339 4.502383 2.591687 5.980164 6.046548 43 H 7.344746 2.553842 4.505050 5.759924 5.404811 44 H 4.135791 2.329999 6.124307 3.358678 2.077349 45 H 3.526216 3.860520 6.737924 2.721044 2.040442 46 H 4.215358 4.656479 5.524657 2.599149 5.152857 47 H 3.474429 4.393261 6.614866 3.929792 5.952883 48 H 4.613720 3.486332 4.917001 3.333118 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436393 6.398723 0.000000 9 N 9.100675 11.175421 7.627124 0.000000 10 C 1.319702 1.359452 5.716835 9.863439 0.000000 11 C 2.204624 1.319010 5.631361 11.256522 2.085747 12 C 2.431239 3.600223 3.344645 9.973144 3.468410 13 C 3.306408 4.366736 2.962405 9.985081 4.271133 14 C 4.622081 5.864333 2.476476 10.042619 5.717523 15 C 5.742166 6.868056 3.183280 10.375380 6.750397 16 C 4.726280 6.417824 1.301853 8.886861 5.984798 17 C 6.033271 8.042566 2.304955 7.760771 7.351765 18 C 5.232264 7.346789 1.379421 6.863855 6.534456 19 C 8.173224 10.307409 6.484836 1.159361 9.022279 20 C 5.595434 7.824898 2.463133 5.389185 6.814849 21 C 6.471191 8.728877 3.725670 4.831382 7.652926 22 C 7.183341 9.437148 4.870682 3.508398 8.254207 23 C 7.121633 9.322990 5.081258 2.595482 8.092791 24 C 6.330787 8.477014 4.247755 3.511521 7.298160 25 C 5.517804 7.689147 2.868504 4.834467 6.619291 26 C 4.024364 4.287820 4.429089 11.333669 4.617038 27 C 4.372410 4.324780 5.201064 11.518744 4.693312 28 C 5.442112 4.869225 6.552433 12.836603 5.519285 29 C 6.135285 5.351707 7.218100 13.914614 6.206432 30 C 5.893344 5.317959 6.687394 13.771189 6.148720 31 C 4.906098 4.807192 5.354913 12.545095 5.404227 32 H 2.098214 2.150214 6.342860 9.564097 1.080494 33 H 3.232649 2.146601 6.114370 12.199567 3.145692 34 H 3.202240 4.927487 1.966936 8.146775 4.305329 35 H 5.104493 6.116481 3.317563 10.935908 6.145195 36 H 6.901359 8.940214 3.346978 7.715122 8.209239 37 H 6.826930 9.047441 4.063643 5.635276 8.037855 38 H 7.997711 10.237902 5.828308 3.487437 9.038809 39 H 6.603430 8.626198 4.888792 3.493177 7.444732 40 H 5.139375 7.188717 2.523419 5.649304 6.209912 41 H 4.155205 4.372978 4.953635 10.722321 4.479346 42 H 7.073295 6.061241 8.293276 14.918999 7.018083 43 H 6.690726 6.008210 7.443077 14.676154 6.926347 44 H 3.255768 3.979199 4.044523 10.890369 4.123806 45 H 2.502190 4.191024 2.731044 9.126958 3.740110 46 H 5.628956 6.876456 3.004056 9.653204 6.615560 47 H 6.645648 7.868860 3.484510 10.566666 7.719457 48 H 6.080910 6.860945 4.186628 11.334619 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335046 1.553699 0.000000 14 C 4.762289 2.551280 1.564316 0.000000 15 C 5.832527 3.921637 2.558873 1.535388 0.000000 16 C 5.436213 2.965917 2.521941 1.506184 2.487804 17 C 7.210443 4.769474 4.811998 3.916855 4.687008 18 C 6.649007 4.352014 4.261481 3.669976 4.361556 19 C 10.301140 8.900618 8.905054 8.914999 9.277652 20 C 7.345714 5.317535 5.269168 4.933198 5.495950 21 C 8.312686 6.334473 6.497545 6.138747 6.788596 22 C 9.181236 7.409097 7.562010 7.335801 7.902918 23 C 9.185248 7.609021 7.601141 7.532383 7.942859 24 C 8.317266 6.786447 6.583929 6.592429 6.877369 25 C 7.354842 5.599150 5.334712 5.232528 5.566713 26 C 3.216461 2.511381 1.526214 2.538026 3.006609 27 C 3.576529 3.563399 2.531939 3.630150 3.686233 28 C 4.216909 4.698324 3.806015 4.781102 4.692895 29 C 4.543105 5.059326 4.349490 5.134535 5.135800 30 C 4.259472 4.380694 3.848676 4.428379 4.669335 31 C 3.604037 3.107281 2.563102 3.124892 3.632415 32 H 3.128628 4.454068 5.201110 6.624738 7.603788 33 H 1.080631 2.860860 3.519074 4.817725 5.829446 34 H 4.300690 2.633964 1.925158 2.514948 3.107309 35 H 4.893979 2.756401 2.167180 1.092588 2.155763 36 H 8.136127 5.727740 5.871006 4.953767 5.687194 37 H 8.550327 6.477446 6.781746 6.302590 7.069204 38 H 10.009019 8.260510 8.517896 8.265962 8.884860 39 H 8.570524 7.253299 6.931599 7.069097 7.214365 40 H 6.821186 5.133856 4.631709 4.609493 4.785473 41 H 3.857936 3.799343 2.721948 3.871904 3.835833 42 H 5.366761 6.103513 5.432287 6.186891 6.105131 43 H 4.927942 5.063786 4.697642 5.102190 5.382959 44 H 2.751298 1.090912 2.188851 2.817117 4.234471 45 H 3.312673 1.090596 2.180959 2.755734 4.191774 46 H 5.994947 4.213035 2.775186 2.167290 1.091779 47 H 6.796043 4.718852 3.511429 2.173522 1.092624 48 H 5.799533 4.243882 2.822656 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937723 3.764166 2.455450 2.420117 25 C 4.154425 3.755274 2.486269 3.722423 1.399143 26 C 3.866663 6.242885 5.754611 10.281930 6.760439 27 C 4.885347 7.247012 6.567744 10.532132 7.383047 28 C 6.141401 8.539977 7.921679 11.870661 8.765019 29 C 6.585693 8.989284 8.557560 12.909186 9.551821 30 C 5.872032 8.206544 7.956219 12.714926 9.086100 31 C 4.524480 6.840036 6.597476 11.468012 7.751226 32 H 6.774308 7.957628 7.052829 8.817776 7.121557 33 H 5.701587 7.617244 7.188098 11.214177 8.035754 34 H 2.487021 4.230350 3.210624 7.090605 3.800890 35 H 2.119610 4.263432 4.327905 9.794816 5.699088 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822162 2.755156 2.728327 4.586172 2.159835 38 H 6.860844 5.079869 4.649977 2.672741 3.404138 39 H 6.179310 5.874423 4.633319 2.675161 3.403462 40 H 3.774508 4.019699 2.683993 4.596740 2.149219 41 H 4.908747 7.154321 6.300317 9.778806 6.929019 42 H 7.651472 10.057411 9.635883 13.929376 10.624354 43 H 6.513394 8.760467 8.651379 13.601945 9.856090 44 H 3.364956 5.100229 4.956961 9.801735 6.065850 45 H 2.568499 3.917410 3.500301 8.041177 4.420149 46 H 2.772273 4.813599 4.207722 8.592617 5.106689 47 H 2.698929 4.504263 4.415910 9.460075 5.607674 48 H 3.440135 5.718221 5.414467 10.252809 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013334 9.053792 9.017380 7.926563 6.721316 27 C 8.694429 9.601430 9.366917 8.164329 7.084958 28 C 10.077656 10.985416 10.729315 9.507201 8.451356 29 C 10.826231 11.833641 11.705048 10.538854 9.401732 30 C 10.295039 11.402328 11.435765 10.363492 9.137743 31 C 8.936947 10.068065 10.160365 9.137828 7.880397 32 H 7.866694 8.298169 8.033226 7.295598 6.810041 33 H 9.035088 9.989338 10.047226 9.157443 8.112833 34 H 5.114261 5.997733 5.838531 4.730272 3.554180 35 H 6.792630 8.061671 8.388936 7.537091 6.164097 36 H 2.942400 4.260642 5.270332 5.276466 4.277078 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259322 9.051458 8.684879 7.429746 6.452042 42 H 11.904654 12.901151 12.745067 11.559512 10.443932 43 H 11.017389 12.176831 12.294171 11.268716 10.010356 44 H 7.000570 8.154996 8.480604 7.728973 6.503507 45 H 5.335896 6.428320 6.731720 6.032344 4.856131 46 H 6.466302 7.451888 7.321319 6.158931 4.928225 47 H 6.815221 7.969915 8.110006 7.133825 5.818968 48 H 7.846042 8.947722 8.940572 7.825809 6.543756 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593574 5.534370 6.330502 7.105633 7.152869 33 H 3.019767 3.469944 3.845116 3.858309 3.447576 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036327 4.995206 5.050251 4.094281 36 H 7.295970 8.321789 9.609460 10.027792 9.200213 37 H 8.305064 9.126350 10.494363 11.127879 10.472518 38 H 10.023831 10.615961 12.000490 12.818263 12.341280 39 H 8.158853 8.213227 9.504294 10.629249 10.594874 40 H 5.918608 6.168116 7.513242 8.512972 8.339950 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975959 4.909027 4.966076 4.040701 45 H 3.460739 4.470274 5.690246 6.117329 5.424888 46 H 3.333215 3.681699 4.778957 5.486067 5.257816 47 H 4.013778 4.746858 5.674722 6.000388 5.437284 48 H 2.671092 3.207124 3.963392 4.282213 3.889816 31 32 33 34 35 31 C 0.000000 32 H 6.445927 0.000000 33 H 2.996482 4.159736 0.000000 34 H 4.437078 4.940140 4.869714 0.000000 35 H 2.818410 7.125873 4.747585 3.513629 0.000000 36 H 7.836491 8.765734 8.550629 5.269025 5.208829 37 H 9.093230 8.317901 9.210052 5.642261 6.802839 38 H 10.992914 9.038518 10.823480 7.017089 8.929197 39 H 9.444476 7.353276 9.433135 5.014698 8.076479 40 H 7.139848 6.469309 7.535043 2.781762 5.624276 41 H 3.366510 5.177409 4.032918 3.162783 4.519467 42 H 3.386875 7.870673 4.620454 6.928485 6.058368 43 H 2.134826 7.948899 3.989411 6.558163 4.566266 44 H 2.807692 5.157416 2.724690 3.622861 2.577271 45 H 4.108365 4.585918 3.808687 2.526593 3.065613 46 H 4.264087 7.361912 6.146328 2.675814 3.060784 47 H 4.441081 8.569700 6.762598 3.924963 2.517530 48 H 3.087270 7.838015 5.632238 3.766529 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338931 0.000000 38 H 4.728220 2.460337 0.000000 39 H 6.286955 4.955021 4.298850 0.000000 40 H 4.741851 4.295192 4.955271 2.475047 0.000000 41 H 8.230031 8.803049 10.088263 7.376105 5.490763 42 H 11.091919 12.211032 13.890082 11.609662 9.535647 43 H 9.704480 11.110613 13.083687 11.552938 9.254536 44 H 5.990872 6.998217 8.950591 8.256208 6.085195 45 H 4.823626 5.433656 7.239510 6.611048 4.565647 46 H 5.825029 6.905022 8.480400 6.379146 4.037507 47 H 5.396769 7.009151 8.906349 7.543259 5.144439 48 H 6.716264 8.127396 9.939374 8.087541 5.699657 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962424 4.521263 0.000000 45 H 4.539023 7.172133 6.078913 1.773605 0.000000 46 H 3.520149 6.447659 6.092939 4.761682 4.400298 47 H 4.914615 6.921826 6.018959 4.921171 4.846922 48 H 3.562730 5.185056 4.589831 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989077562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564577965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000002 0.000000308 0.000000062 2 9 0.000000172 0.000000873 0.000000589 3 9 -0.000000167 0.000000831 0.000000039 4 8 0.000000078 0.000000148 0.000000072 5 7 0.000000303 0.000000199 0.000000622 6 7 0.000000591 -0.000000442 0.000000209 7 7 0.000000360 -0.000000103 0.000000749 8 7 -0.000000015 -0.000000132 -0.000000233 9 7 -0.000000163 -0.000001843 -0.000001129 10 6 0.000000618 -0.000000383 0.000000716 11 6 0.000000309 0.000000081 0.000000555 12 6 0.000000104 0.000000110 0.000000357 13 6 -0.000000104 0.000000401 0.000000100 14 6 -0.000000213 0.000000467 0.000000140 15 6 -0.000000325 0.000000615 -0.000000264 16 6 -0.000000168 0.000000124 0.000000087 17 6 0.000000086 -0.000000271 -0.000000225 18 6 -0.000000072 -0.000000307 -0.000000200 19 6 -0.000000043 -0.000001736 -0.000000966 20 6 -0.000000128 -0.000000587 -0.000000521 21 6 -0.000000106 -0.000000936 -0.000000435 22 6 -0.000000169 -0.000001017 -0.000000537 23 6 -0.000000192 -0.000001241 -0.000000854 24 6 -0.000000200 -0.000001109 -0.000000891 25 6 -0.000000124 -0.000000665 -0.000000598 26 6 0.000000050 0.000000566 0.000000211 27 6 -0.000000150 0.000000638 0.000000178 28 6 -0.000000046 0.000000970 0.000000366 29 6 -0.000000064 0.000001211 0.000000425 30 6 0.000000018 0.000001180 0.000000612 31 6 0.000000026 0.000000783 0.000000525 32 1 0.000000493 -0.000000547 0.000000533 33 1 0.000000493 0.000000304 0.000000815 34 1 -0.000000122 -0.000000055 -0.000000198 35 1 0.000000040 0.000000548 0.000000276 36 1 -0.000000049 -0.000000348 -0.000000093 37 1 0.000000095 -0.000000939 -0.000000272 38 1 -0.000000015 -0.000001473 -0.000000527 39 1 -0.000000291 -0.000001059 -0.000000941 40 1 -0.000000244 -0.000000533 -0.000000542 41 1 -0.000000166 0.000000414 -0.000000082 42 1 -0.000000035 0.000001385 0.000000504 43 1 0.000000123 0.000001359 0.000000738 44 1 0.000000295 0.000000247 0.000000556 45 1 0.000000212 -0.000000162 0.000000349 46 1 -0.000000422 0.000000484 -0.000000415 47 1 -0.000000344 0.000000775 -0.000000322 48 1 -0.000000324 0.000000864 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000318 RMS 0.000000065 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 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= 1.01D-10 DEPred=-1.82D-11 R=-5.56D+00 Trust test=-5.56D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00191 0.00244 0.00392 0.00467 0.00685 Eigenvalues --- 0.00897 0.00979 0.01293 0.01424 0.01502 Eigenvalues --- 0.01713 0.01780 0.01905 0.01936 0.02057 Eigenvalues --- 0.02078 0.02135 0.02153 0.02160 0.02177 Eigenvalues --- 0.02203 0.02237 0.02251 0.02279 0.02328 Eigenvalues --- 0.02348 0.02479 0.02535 0.02677 0.02871 Eigenvalues --- 0.03011 0.03365 0.04092 0.04427 0.04514 Eigenvalues --- 0.04953 0.05035 0.05286 0.05470 0.05628 Eigenvalues --- 0.05864 0.05946 0.06224 0.06859 0.07453 Eigenvalues --- 0.07959 0.08179 0.08627 0.08895 0.11510 Eigenvalues --- 0.12278 0.13675 0.13961 0.14334 0.14510 Eigenvalues --- 0.15214 0.15312 0.15520 0.15672 0.15839 Eigenvalues --- 0.15897 0.15926 0.16019 0.16398 0.16603 Eigenvalues --- 0.17045 0.17818 0.18497 0.19371 0.20439 Eigenvalues --- 0.20938 0.21590 0.21893 0.22017 0.22490 Eigenvalues --- 0.22640 0.23199 0.23564 0.24033 0.24505 Eigenvalues --- 0.24935 0.25484 0.26547 0.26575 0.27386 Eigenvalues --- 0.28330 0.30106 0.30698 0.30928 0.31411 Eigenvalues --- 0.31741 0.32753 0.33161 0.33952 0.34512 Eigenvalues --- 0.34545 0.34733 0.34850 0.34985 0.35331 Eigenvalues --- 0.35456 0.35540 0.35558 0.35620 0.35725 Eigenvalues --- 0.35890 0.36181 0.36599 0.36894 0.37472 Eigenvalues --- 0.38266 0.38617 0.40363 0.40755 0.41362 Eigenvalues --- 0.42195 0.42592 0.43270 0.44154 0.45623 Eigenvalues --- 0.45681 0.46644 0.46805 0.47505 0.47963 Eigenvalues --- 0.48275 0.49484 0.49680 0.51032 0.51635 Eigenvalues --- 0.51975 0.52386 0.54678 0.55156 0.59113 Eigenvalues --- 0.62913 0.67221 1.25694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 129 128 127 126 125 RFO step: Lambda=-2.70775567D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31807 0.15401 0.50720 -0.00025 0.02096 Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.794660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988499 7.925186 6.666761 2 9 0 -2.032095 10.800153 2.837369 3 9 0 2.387644 9.510130 -0.021458 4 8 0 1.075917 8.398701 4.442614 5 7 0 1.120321 11.153828 5.092949 6 7 0 2.125773 10.890961 5.957522 7 7 0 2.739729 12.499699 4.489649 8 7 0 -0.505158 7.357801 6.483471 9 7 0 3.779314 4.284764 11.994619 10 6 0 3.068358 11.722577 5.555573 11 6 0 1.508210 12.107770 4.225946 12 6 0 -0.107262 10.392686 5.135207 13 6 0 -0.066057 9.168023 4.179966 14 6 0 -1.360494 8.308932 4.362933 15 6 0 -1.357670 7.090942 3.428103 16 6 0 -1.491112 7.853088 5.792526 17 6 0 -2.205358 7.240728 8.035385 18 6 0 -0.886385 7.012517 7.763412 19 6 0 2.993011 4.749994 11.280892 20 6 0 0.113073 6.438019 8.683202 21 6 0 -0.104029 6.415758 10.065688 22 6 0 0.834631 5.860865 10.920553 23 6 0 2.016608 5.324452 10.398234 24 6 0 2.249145 5.351213 9.019382 25 6 0 1.301617 5.904914 8.172553 26 6 0 0.048615 9.657474 2.738919 27 6 0 1.174554 9.344556 1.979866 28 6 0 1.292230 9.826360 0.686058 29 6 0 0.322376 10.622759 0.099411 30 6 0 -0.806474 10.941924 0.845695 31 6 0 -0.921985 10.458223 2.137354 32 1 0 4.026161 11.775234 6.052871 33 1 0 0.868664 12.478500 3.437719 34 1 0 0.945601 7.984826 5.312585 35 1 0 -2.220456 8.939506 4.125043 36 1 0 -2.753207 7.027949 8.941060 37 1 0 -1.004621 6.851795 10.484434 38 1 0 0.662288 5.848851 11.990678 39 1 0 3.167256 4.937597 8.618013 40 1 0 1.476123 5.923218 7.103260 41 1 0 1.956081 8.733259 2.410520 42 1 0 0.450906 10.982974 -0.913995 43 1 0 -1.596987 11.561098 0.438671 44 1 0 -0.943554 11.046106 4.882725 45 1 0 -0.223662 10.055670 6.165872 46 1 0 -0.469837 6.482160 3.610085 47 1 0 -2.246578 6.478264 3.596313 48 1 0 -1.352086 7.411005 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657309 4.243055 4.783706 0.000000 5 N 5.457419 3.892358 5.519511 2.831189 0.000000 6 N 5.954379 5.199180 6.141944 3.099759 1.351858 7 N 7.647129 5.328113 5.423244 4.425908 2.190393 8 N 2.553919 5.241697 7.437401 2.783590 4.357242 9 N 9.351044 12.652193 13.176772 9.014744 10.093926 10 C 7.234669 5.852702 6.038341 4.031953 2.081428 11 C 6.608478 4.021413 5.055846 3.740456 1.346164 12 C 4.090934 3.025073 5.796089 2.419829 1.445020 13 C 4.033542 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997428 5.891885 2.439366 3.844581 15 C 3.720816 3.816027 5.637315 2.943096 5.041745 16 C 1.735411 4.208421 7.182823 2.951202 4.266600 17 C 1.718988 6.302292 9.547699 5.001566 5.918650 18 C 2.540568 6.318602 8.806903 4.098760 5.320592 19 C 8.194541 11.539029 12.278782 7.984382 9.099819 20 C 3.987160 7.602875 9.506979 4.770108 6.011931 21 C 4.706510 8.671156 10.841314 6.078099 6.976853 22 C 6.080501 9.897098 11.638582 6.961503 7.877693 23 C 6.763047 10.175558 11.235103 6.767962 7.932906 24 C 6.292302 9.286401 9.952515 5.622317 7.096581 25 C 4.975339 7.971272 9.017697 4.492478 6.088344 26 C 5.258596 2.375871 3.621111 2.354238 2.988158 27 C 6.427488 3.624454 2.346125 2.639980 3.601067 28 C 7.596573 4.077689 1.341832 4.024515 4.605693 29 C 7.833829 3.615441 2.349018 4.937374 5.084699 30 C 6.909902 2.342864 3.606159 4.790533 4.668683 31 C 5.585901 1.356201 4.063618 3.680688 3.659292 32 H 8.025285 6.927677 6.686772 4.764226 3.122740 33 H 6.785064 3.404654 4.804626 4.206843 2.134918 34 H 4.161069 4.787424 5.732194 0.972175 3.181405 35 H 2.842370 2.270592 6.225244 3.355502 4.123209 36 H 2.456182 7.211419 10.626208 6.064418 6.843615 37 H 4.434249 8.667343 11.355526 6.574583 7.217408 38 H 6.781114 10.749798 12.675695 7.977850 8.713854 39 H 7.115222 9.737487 9.805933 5.812650 7.433542 40 H 4.912357 7.368169 8.028600 3.656121 5.614911 41 H 6.573998 4.512184 2.589265 2.239648 3.708513 42 H 8.868339 4.502383 2.591687 5.980164 6.046543 43 H 7.344745 2.553842 4.505050 5.759924 5.404807 44 H 4.135786 2.329999 6.124305 3.358677 2.077350 45 H 3.526213 3.860520 6.737922 2.721042 2.040443 46 H 4.215359 4.656480 5.524663 2.599152 5.152860 47 H 3.474433 4.393259 6.614869 3.929794 5.952884 48 H 4.613722 3.486331 4.917003 3.333117 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436400 6.398729 0.000000 9 N 9.100691 11.175441 7.627123 0.000000 10 C 1.319702 1.359452 5.716842 9.863460 0.000000 11 C 2.204624 1.319010 5.631366 11.256537 2.085748 12 C 2.431240 3.600223 3.344648 9.973150 3.468412 13 C 3.306409 4.366738 2.962407 9.985084 4.271135 14 C 4.622083 5.864334 2.476476 10.042618 5.717525 15 C 5.742168 6.868058 3.183279 10.375377 6.750400 16 C 4.726284 6.417826 1.301853 8.886860 5.984802 17 C 6.033275 8.042568 2.304955 7.760770 7.351769 18 C 5.232271 7.346794 1.379421 6.863855 6.534463 19 C 8.173239 10.307428 6.484836 1.159361 9.022299 20 C 5.595443 7.824907 2.463133 5.389185 6.814861 21 C 6.471204 8.728889 3.725671 4.831383 7.652941 22 C 7.183355 9.437163 4.870682 3.508399 8.254224 23 C 7.121647 9.323006 5.081258 2.595482 8.092808 24 C 6.330799 8.477028 4.247755 3.511520 7.298175 25 C 5.517813 7.689157 2.868504 4.834466 6.619302 26 C 4.024362 4.287820 4.429090 11.333672 4.617038 27 C 4.372406 4.324779 5.201066 11.518748 4.693309 28 C 5.442105 4.869220 6.552435 12.836606 5.519279 29 C 6.135278 5.351700 7.218101 13.914617 6.206425 30 C 5.893339 5.317952 6.687395 13.771192 6.148714 31 C 4.906096 4.807189 5.354914 12.545098 5.404225 32 H 2.098215 2.150214 6.342869 9.564123 1.080494 33 H 3.232649 2.146600 6.114373 12.199580 3.145692 34 H 3.202245 4.927494 1.966937 8.146777 4.305336 35 H 5.104494 6.116481 3.317562 10.935908 6.145197 36 H 6.901363 8.940216 3.346979 7.715123 8.209243 37 H 6.826943 9.047454 4.063644 5.635277 8.037869 38 H 7.997727 10.237919 5.828309 3.487439 9.038828 39 H 6.603441 8.626213 4.888791 3.493175 7.444748 40 H 5.139380 7.188725 2.523418 5.649302 6.209920 41 H 4.155201 4.372980 4.953637 10.722324 4.479345 42 H 7.073288 6.061232 8.293277 14.919002 7.018075 43 H 6.690721 6.008203 7.443078 14.676157 6.926341 44 H 3.255769 3.979198 4.044524 10.890375 4.123806 45 H 2.502192 4.191024 2.731046 9.126964 3.740112 46 H 5.628959 6.876461 3.004055 9.653199 6.615566 47 H 6.645650 7.868862 3.484511 10.566663 7.719460 48 H 6.080909 6.860945 4.186627 11.334615 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335047 1.553699 0.000000 14 C 4.762289 2.551280 1.564316 0.000000 15 C 5.832528 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965918 2.521941 1.506184 2.487804 17 C 7.210444 4.769473 4.811998 3.916855 4.687009 18 C 6.649011 4.352015 4.261482 3.669976 4.361555 19 C 10.301154 8.900625 8.905057 8.914999 9.277649 20 C 7.345721 5.317538 5.269169 4.933197 5.495949 21 C 8.312695 6.334478 6.497548 6.138747 6.788595 22 C 9.181247 7.409102 7.562014 7.335802 7.902916 23 C 9.185260 7.609026 7.601144 7.532383 7.942856 24 C 8.317276 6.786451 6.583931 6.592428 6.877366 25 C 7.354849 5.599153 5.334713 5.232527 5.566711 26 C 3.216461 2.511380 1.526214 2.538027 3.006609 27 C 3.576528 3.563397 2.531939 3.630151 3.686235 28 C 4.216905 4.698322 3.806015 4.781103 4.692899 29 C 4.543099 5.059324 4.349490 5.134537 5.135803 30 C 4.259466 4.380693 3.848675 4.428380 4.669337 31 C 3.604035 3.107280 2.563102 3.124892 3.632415 32 H 3.128629 4.454070 5.201113 6.624742 7.603792 33 H 1.080631 2.860860 3.519075 4.817724 5.829446 34 H 4.300695 2.633965 1.925158 2.514947 3.107308 35 H 4.893978 2.756402 2.167180 1.092588 2.155763 36 H 8.136126 5.727740 5.871006 4.953767 5.687195 37 H 8.550337 6.477453 6.781750 6.302592 7.069204 38 H 10.009032 8.260517 8.517900 8.265963 8.884859 39 H 8.570535 7.253303 6.931600 7.069097 7.214362 40 H 6.821191 5.133857 4.631709 4.609492 4.785472 41 H 3.857938 3.799342 2.721948 3.871905 3.835835 42 H 5.366754 6.103510 5.432286 6.186893 6.105135 43 H 4.927936 5.063785 4.697642 5.102191 5.382961 44 H 2.751297 1.090912 2.188850 2.817116 4.234470 45 H 3.312673 1.090596 2.180958 2.755734 4.191774 46 H 5.994951 4.213036 2.775188 2.167291 1.091779 47 H 6.796044 4.718853 3.511429 2.173522 1.092623 48 H 5.799533 4.243881 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412454 3.775678 2.454074 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937723 3.764165 2.455449 2.420117 25 C 4.154425 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754612 10.281933 6.760440 27 C 4.885348 7.247013 6.567745 10.532135 7.383049 28 C 6.141402 8.539978 7.921680 11.870665 8.765021 29 C 6.585694 8.989284 8.557561 12.909189 9.551823 30 C 5.872033 8.206543 7.956219 12.714929 9.086101 31 C 4.524480 6.840035 6.597476 11.468015 7.751227 32 H 6.774313 7.957633 7.052839 8.817800 7.121570 33 H 5.701587 7.617243 7.188100 11.214189 8.035759 34 H 2.487020 4.230350 3.210625 7.090608 3.800891 35 H 2.119610 4.263431 4.327904 9.794816 5.699088 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822163 2.755155 2.728328 4.586172 2.159835 38 H 6.860845 5.079869 4.649977 2.672742 3.404138 39 H 6.179309 5.874423 4.633319 2.675160 3.403462 40 H 3.774507 4.019700 2.683993 4.596739 2.149219 41 H 4.908748 7.154322 6.300319 9.778810 6.929022 42 H 7.651473 10.057412 9.635884 13.929379 10.624356 43 H 6.513395 8.760466 8.651380 13.601948 9.856091 44 H 3.364955 5.100226 4.956961 9.801741 6.065851 45 H 2.568498 3.917409 3.500302 8.041183 4.420152 46 H 2.772273 4.813599 4.207721 8.592613 5.106687 47 H 2.698930 4.504266 4.415911 9.460073 5.607675 48 H 3.440136 5.718222 5.414467 10.252805 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013337 9.053795 9.017382 7.926565 6.721317 27 C 8.694431 9.601434 9.366921 8.164332 7.084959 28 C 10.077659 10.985420 10.729318 9.507204 8.451358 29 C 10.826234 11.833645 11.705051 10.538857 9.401733 30 C 10.295041 11.402331 11.435767 10.363494 9.137744 31 C 8.936949 10.068068 10.160368 9.137829 7.880397 32 H 7.866712 8.298190 8.033248 7.295617 6.810055 33 H 9.035095 9.989348 10.047236 9.157451 8.112838 34 H 5.114263 5.997736 5.838534 4.730274 3.554181 35 H 6.792630 8.061671 8.388936 7.537090 6.164096 36 H 2.942399 4.260641 5.270332 5.276467 4.277079 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259325 9.051461 8.684883 7.429749 6.452045 42 H 11.904657 12.901154 12.745070 11.559514 10.443934 43 H 11.017391 12.176834 12.294174 11.268718 10.010357 44 H 7.000574 8.155001 8.480609 7.728976 6.503508 45 H 5.335901 6.428326 6.731725 6.032347 4.856132 46 H 6.466300 7.451885 7.321316 6.158928 4.928222 47 H 6.815221 7.969914 8.110005 7.133824 5.818968 48 H 7.846041 8.947721 8.940570 7.825806 6.543753 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593574 5.534368 6.330496 7.105625 7.152863 33 H 3.019767 3.469943 3.845113 3.858303 3.447570 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036327 4.995207 5.050252 4.094282 36 H 7.295969 8.321790 9.609460 10.027792 9.200212 37 H 8.305067 9.126353 10.494367 11.127883 10.472521 38 H 10.023835 10.615965 12.000494 12.818267 12.341284 39 H 8.158855 8.213230 9.504297 10.629251 10.594876 40 H 5.918608 6.168116 7.513243 8.512973 8.339951 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975958 4.909025 4.966074 4.040699 45 H 3.460738 4.470272 5.690244 6.117327 5.424887 46 H 3.333218 3.681704 4.778963 5.486072 5.257820 47 H 4.013778 4.746859 5.674724 6.000390 5.437284 48 H 2.671091 3.207124 3.963395 4.282216 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445925 0.000000 33 H 2.996479 4.159736 0.000000 34 H 4.437078 4.940149 4.869717 0.000000 35 H 2.818410 7.125875 4.747584 3.513628 0.000000 36 H 7.836490 8.765739 8.550627 5.269025 5.208828 37 H 9.093233 8.317918 9.210060 5.642264 6.802841 38 H 10.992917 9.038540 10.823491 7.017093 8.929198 39 H 9.444477 7.353295 9.433144 5.014700 8.076478 40 H 7.139847 6.469320 7.535046 2.781762 5.624274 41 H 3.366510 5.177409 4.032920 3.162784 4.519468 42 H 3.386875 7.870664 4.620447 6.928485 6.058369 43 H 2.134826 7.948893 3.989404 6.558164 4.566267 44 H 2.807691 5.157417 2.724689 3.622861 2.577270 45 H 4.108365 4.585921 3.808688 2.526593 3.065614 46 H 4.264089 7.361918 6.146331 2.675813 3.060784 47 H 4.441079 8.569705 6.762597 3.924962 2.517529 48 H 3.087270 7.838016 5.632236 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338929 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286956 4.955021 4.298850 0.000000 40 H 4.741852 4.295192 4.955271 2.475047 0.000000 41 H 8.230032 8.803053 10.088267 7.376107 5.490765 42 H 11.091919 12.211035 13.890086 11.609665 9.535648 43 H 9.704478 11.110616 13.083691 11.552940 9.254536 44 H 5.990869 6.998222 8.950597 8.256211 6.085195 45 H 4.823626 5.433662 7.239517 6.611051 4.565646 46 H 5.825029 6.905020 8.480397 6.379143 4.037505 47 H 5.396772 7.009151 8.906348 7.543258 5.144440 48 H 6.716265 8.127395 9.939373 8.087537 5.699655 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962421 4.521261 0.000000 45 H 4.539022 7.172130 6.078911 1.773605 0.000000 46 H 3.520153 6.447666 6.092942 4.761683 4.400298 47 H 4.914616 6.921828 6.018959 4.921169 4.846923 48 H 3.562729 5.185060 4.589833 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986570818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562071213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000006 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2371 79. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2207 1118. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000028 0.000000149 0.000000049 2 9 0.000000190 0.000000875 0.000000620 3 9 -0.000000173 0.000000893 0.000000079 4 8 -0.000000063 0.000000119 -0.000000099 5 7 0.000000302 0.000000028 0.000000457 6 7 0.000000371 -0.000000326 0.000000521 7 7 0.000000435 -0.000000160 0.000000726 8 7 -0.000000097 -0.000000011 -0.000000156 9 7 -0.000000221 -0.000001811 -0.000001130 10 6 0.000000440 -0.000000415 0.000000468 11 6 0.000000486 0.000000149 0.000000665 12 6 0.000000176 0.000000100 0.000000438 13 6 0.000000002 0.000000323 0.000000155 14 6 -0.000000069 0.000000484 0.000000055 15 6 -0.000000310 0.000000651 -0.000000219 16 6 -0.000000061 0.000000145 -0.000000042 17 6 -0.000000034 -0.000000256 -0.000000121 18 6 -0.000000039 -0.000000328 -0.000000281 19 6 0.000000008 -0.000001708 -0.000000806 20 6 -0.000000102 -0.000000695 -0.000000412 21 6 -0.000000024 -0.000000897 -0.000000455 22 6 -0.000000161 -0.000001181 -0.000000552 23 6 -0.000000169 -0.000001255 -0.000000839 24 6 -0.000000193 -0.000001002 -0.000000920 25 6 -0.000000264 -0.000000730 -0.000000636 26 6 0.000000025 0.000000650 0.000000246 27 6 -0.000000116 0.000000622 0.000000142 28 6 -0.000000121 0.000000865 0.000000231 29 6 -0.000000023 0.000001146 0.000000433 30 6 0.000000046 0.000001147 0.000000620 31 6 0.000000049 0.000000900 0.000000498 32 1 0.000000461 -0.000000640 0.000000479 33 1 0.000000405 0.000000360 0.000000840 34 1 -0.000000093 -0.000000059 -0.000000126 35 1 -0.000000025 0.000000641 0.000000239 36 1 0.000000002 -0.000000343 -0.000000148 37 1 0.000000081 -0.000000893 -0.000000276 38 1 0.000000037 -0.000001429 -0.000000562 39 1 -0.000000263 -0.000001069 -0.000000934 40 1 -0.000000245 -0.000000516 -0.000000622 41 1 -0.000000155 0.000000428 -0.000000057 42 1 -0.000000045 0.000001346 0.000000506 43 1 0.000000117 0.000001346 0.000000759 44 1 0.000000319 0.000000295 0.000000623 45 1 0.000000241 -0.000000065 0.000000371 46 1 -0.000000387 0.000000508 -0.000000395 47 1 -0.000000382 0.000000738 -0.000000291 48 1 -0.000000331 0.000000881 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000201 RMS 0.000000040 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 130 DE= 4.77D-11 DEPred=-4.79D-12 R=-9.96D+00 Trust test=-9.96D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00012 0.00095 0.00243 0.00377 0.00454 Eigenvalues --- 0.00668 0.00737 0.01163 0.01312 0.01510 Eigenvalues --- 0.01589 0.01661 0.01796 0.01824 0.02014 Eigenvalues --- 0.02032 0.02110 0.02127 0.02154 0.02167 Eigenvalues --- 0.02190 0.02209 0.02224 0.02270 0.02314 Eigenvalues --- 0.02358 0.02396 0.02542 0.02787 0.02819 Eigenvalues --- 0.02943 0.03060 0.03449 0.04090 0.04329 Eigenvalues --- 0.04583 0.04959 0.05177 0.05448 0.05564 Eigenvalues --- 0.05846 0.06039 0.06613 0.06789 0.07494 Eigenvalues --- 0.07795 0.08070 0.08583 0.08681 0.10906 Eigenvalues --- 0.11611 0.12044 0.13151 0.13967 0.14255 Eigenvalues --- 0.14655 0.14966 0.15310 0.15520 0.15792 Eigenvalues --- 0.15817 0.15894 0.15953 0.16047 0.16249 Eigenvalues --- 0.16710 0.18169 0.18194 0.19545 0.19697 Eigenvalues --- 0.20565 0.21521 0.21872 0.22075 0.22499 Eigenvalues --- 0.22599 0.23269 0.23530 0.24000 0.24225 Eigenvalues --- 0.24851 0.25215 0.25950 0.26271 0.27149 Eigenvalues --- 0.27521 0.28498 0.29566 0.29862 0.30468 Eigenvalues --- 0.31646 0.32629 0.33165 0.33687 0.34255 Eigenvalues --- 0.34412 0.34567 0.34662 0.34692 0.34966 Eigenvalues --- 0.35348 0.35421 0.35478 0.35550 0.35647 Eigenvalues --- 0.35862 0.36057 0.36177 0.36437 0.37045 Eigenvalues --- 0.37445 0.38171 0.39530 0.40880 0.41140 Eigenvalues --- 0.41636 0.42615 0.42923 0.43862 0.45536 Eigenvalues --- 0.45832 0.46279 0.46684 0.47454 0.47920 Eigenvalues --- 0.48564 0.49403 0.50349 0.50990 0.51689 Eigenvalues --- 0.52017 0.53399 0.54780 0.56960 0.58207 Eigenvalues --- 0.63728 0.66440 1.25656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 130 129 128 127 126 RFO step: Lambda=-9.16953372D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.39232 0.37288 0.11946 0.11818 -0.00284 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00202 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.523833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988499 7.925173 6.666758 2 9 0 -2.032102 10.800151 2.837370 3 9 0 2.387641 9.510150 -0.021460 4 8 0 1.075917 8.398701 4.442607 5 7 0 1.120325 11.153827 5.092944 6 7 0 2.125779 10.890960 5.957517 7 7 0 2.739739 12.499683 4.489629 8 7 0 -0.505153 7.357810 6.483477 9 7 0 3.779302 4.284758 11.994632 10 6 0 3.068367 11.722567 5.555558 11 6 0 1.508217 12.107758 4.225932 12 6 0 -0.107259 10.392685 5.135207 13 6 0 -0.066058 9.168025 4.179964 14 6 0 -1.360493 8.308932 4.362935 15 6 0 -1.357666 7.090941 3.428106 16 6 0 -1.491108 7.853089 5.792529 17 6 0 -2.205359 7.240717 8.035382 18 6 0 -0.886383 7.012519 7.763415 19 6 0 2.993002 4.749988 11.280903 20 6 0 0.113074 6.438024 8.683207 21 6 0 -0.104035 6.415754 10.065691 22 6 0 0.834622 5.860859 10.920559 23 6 0 2.016603 5.324451 10.398242 24 6 0 2.249147 5.351221 9.019391 25 6 0 1.301623 5.904926 8.172561 26 6 0 0.048611 9.657477 2.738917 27 6 0 1.174551 9.344565 1.979864 28 6 0 1.292226 9.826374 0.686057 29 6 0 0.322369 10.622771 0.099412 30 6 0 -0.806482 10.941930 0.845697 31 6 0 -0.921992 10.458225 2.137354 32 1 0 4.026172 11.775224 6.052854 33 1 0 0.868673 12.478484 3.437701 34 1 0 0.945605 7.984828 5.312578 35 1 0 -2.220457 8.939503 4.125046 36 1 0 -2.753211 7.027930 8.941054 37 1 0 -1.004630 6.851787 10.484436 38 1 0 0.662273 5.848838 11.990683 39 1 0 3.167261 4.937610 8.618025 40 1 0 1.476135 5.923237 7.103270 41 1 0 1.956081 8.733270 2.410516 42 1 0 0.450898 10.982989 -0.913993 43 1 0 -1.596997 11.561103 0.438675 44 1 0 -0.943554 11.046104 4.882731 45 1 0 -0.223652 10.055666 6.165872 46 1 0 -0.469829 6.482164 3.610088 47 1 0 -2.246571 6.478259 3.596319 48 1 0 -1.352085 7.411002 2.383750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883073 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657312 4.243056 4.783705 0.000000 5 N 5.457429 3.892364 5.519502 2.831189 0.000000 6 N 5.954389 5.199186 6.141936 3.099761 1.351859 7 N 7.647139 5.328117 5.423209 4.425897 2.190392 8 N 2.553919 5.241697 7.437408 2.783593 4.357236 9 N 9.351043 12.652202 13.176795 9.014761 10.093937 10 C 7.234680 5.852707 6.038320 4.031948 2.081428 11 C 6.608487 4.021417 5.055818 3.740446 1.346164 12 C 4.090942 3.025078 5.796086 2.419829 1.445021 13 C 4.033545 2.886473 4.877464 1.401765 2.486855 14 C 2.846976 2.997429 5.891889 2.439365 3.844580 15 C 3.720810 3.816028 5.637323 2.943090 5.041743 16 C 1.735412 4.208421 7.182828 2.951203 4.266600 17 C 1.718989 6.302294 9.547705 5.001573 5.918660 18 C 2.540569 6.318603 8.806910 4.098767 5.320594 19 C 8.194540 11.539037 12.278803 7.984398 9.099830 20 C 3.987159 7.602877 9.506989 4.770117 6.011933 21 C 4.706509 8.671159 10.841326 6.078112 6.976862 22 C 6.080499 9.897103 11.638598 6.961518 7.877704 23 C 6.763045 10.175563 11.235121 6.767976 7.932914 24 C 6.292301 9.286405 9.952530 5.622327 7.096581 25 C 4.975338 7.971274 9.017708 4.492485 6.088339 26 C 5.258598 2.375871 3.621111 2.354237 2.988157 27 C 6.427491 3.624455 2.346125 2.639979 3.601061 28 C 7.596575 4.077689 1.341832 4.024513 4.605686 29 C 7.833831 3.615441 2.349018 4.937374 5.084694 30 C 6.909904 2.342863 3.606159 4.790532 4.668682 31 C 5.585902 1.356201 4.063619 3.680688 3.659293 32 H 8.025296 6.927682 6.686750 4.764222 3.122740 33 H 6.785074 3.404658 4.804588 4.206830 2.134919 34 H 4.161075 4.787425 5.732193 0.972174 3.181403 35 H 2.842368 2.270594 6.225248 3.355502 4.123212 36 H 2.456182 7.211422 10.626214 6.064426 6.843628 37 H 4.434249 8.667347 11.355538 6.574597 7.217421 38 H 6.781113 10.749804 12.675712 7.977867 8.713869 39 H 7.115221 9.737491 9.805949 5.812658 7.433539 40 H 4.912357 7.368169 8.028609 3.656122 5.614898 41 H 6.574001 4.512184 2.589265 2.239647 3.708505 42 H 8.868341 4.502382 2.591688 5.980163 6.046538 43 H 7.344745 2.553841 4.505050 5.759924 5.404807 44 H 4.135790 2.330006 6.124305 3.358678 2.077351 45 H 3.526226 3.860527 6.737916 2.721040 2.040442 46 H 4.215354 4.656480 5.524670 2.599141 5.152853 47 H 3.474423 4.393262 6.614878 3.929787 5.952883 48 H 4.613716 3.486334 4.917013 3.333112 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436394 6.398720 0.000000 9 N 9.100704 11.175453 7.627125 0.000000 10 C 1.319702 1.359452 5.716834 9.863474 0.000000 11 C 2.204624 1.319010 5.631357 11.256548 2.085748 12 C 2.431241 3.600223 3.344641 9.973157 3.468412 13 C 3.306410 4.366730 2.962407 9.985095 4.271131 14 C 4.622083 5.864328 2.476477 10.042623 5.717521 15 C 5.742165 6.868045 3.183283 10.375378 6.750391 16 C 4.726283 6.417823 1.301852 8.886861 5.984800 17 C 6.033287 8.042579 2.304955 7.760768 7.351781 18 C 5.232274 7.346795 1.379421 6.863855 6.534465 19 C 8.173252 10.307440 6.484837 1.159361 9.022312 20 C 5.595445 7.824907 2.463132 5.389186 6.814862 21 C 6.471216 8.728901 3.725671 4.831384 7.652954 22 C 7.183369 9.437177 4.870683 3.508400 8.254240 23 C 7.121656 9.323014 5.081258 2.595483 8.092818 24 C 6.330798 8.477024 4.247755 3.511521 7.298172 25 C 5.517806 7.689147 2.868504 4.834467 6.619293 26 C 4.024363 4.287808 4.429092 11.333686 4.617033 27 C 4.372401 4.324754 5.201071 11.518766 4.693295 28 C 5.442100 4.869192 6.552440 12.836625 5.519263 29 C 6.135275 5.351680 7.218106 13.914635 6.206414 30 C 5.893340 5.317942 6.687397 13.771206 6.148710 31 C 4.906099 4.807183 5.354915 12.545110 5.404224 32 H 2.098215 2.150214 6.342862 9.564140 1.080494 33 H 3.232649 2.146600 6.114365 12.199590 3.145693 34 H 3.202243 4.927482 1.966941 8.146791 4.305328 35 H 5.104498 6.116481 3.317563 10.935911 6.145198 36 H 6.901379 8.940232 3.346979 7.715119 8.209261 37 H 6.826959 9.047471 4.063645 5.635276 8.037888 38 H 7.997746 10.237940 5.828310 3.487440 9.038850 39 H 6.603436 8.626203 4.888792 3.493177 7.444739 40 H 5.139364 7.188703 2.523419 5.649302 6.209899 41 H 4.155194 4.372950 4.953643 10.722345 4.479326 42 H 7.073284 6.061211 8.293282 14.919021 7.018063 43 H 6.690723 6.008198 7.443080 14.676169 6.926340 44 H 3.255770 3.979204 4.044515 10.890377 4.123810 45 H 2.502190 4.191025 2.731034 9.126964 3.740111 46 H 5.628951 6.876442 3.004059 9.653201 6.615551 47 H 6.645647 7.868852 3.484513 10.566658 7.719453 48 H 6.080909 6.860934 4.186632 11.334619 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335039 1.553699 0.000000 14 C 4.762284 2.551279 1.564315 0.000000 15 C 5.832518 3.921635 2.558871 1.535388 0.000000 16 C 5.436211 2.965916 2.521942 1.506184 2.487804 17 C 7.210454 4.769480 4.812003 3.916854 4.687003 18 C 6.649012 4.352015 4.261485 3.669977 4.361555 19 C 10.301165 8.900631 8.905067 8.915003 9.277650 20 C 7.345721 5.317537 5.269174 4.933198 5.495949 21 C 8.312705 6.334482 6.497555 6.138749 6.788594 22 C 9.181259 7.409108 7.562023 7.335804 7.902915 23 C 9.185267 7.609030 7.601153 7.532386 7.942857 24 C 8.317273 6.786450 6.583936 6.592430 6.877368 25 C 7.354841 5.599147 5.334716 5.232528 5.566714 26 C 3.216449 2.511381 1.526214 2.538027 3.006610 27 C 3.576505 3.563395 2.531939 3.630154 3.686239 28 C 4.216880 4.698319 3.806014 4.781107 4.692905 29 C 4.543081 5.059323 4.349490 5.134540 5.135810 30 C 4.259456 4.380693 3.848675 4.428382 4.669343 31 C 3.604029 3.107282 2.563102 3.124893 3.632418 32 H 3.128629 4.454070 5.201110 6.624739 7.603784 33 H 1.080630 2.860862 3.519065 4.817718 5.829434 34 H 4.300685 2.633963 1.925158 2.514946 3.107302 35 H 4.893978 2.756405 2.167181 1.092588 2.155763 36 H 8.136142 5.727749 5.871011 4.953766 5.687188 37 H 8.550352 6.477460 6.781758 6.302594 7.069202 38 H 10.009049 8.260525 8.517910 8.265965 8.884858 39 H 8.570528 7.253300 6.931605 7.069099 7.214365 40 H 6.821174 5.133846 4.631709 4.609494 4.785477 41 H 3.857912 3.799338 2.721948 3.871908 3.835839 42 H 5.366736 6.103509 5.432287 6.186897 6.105143 43 H 4.927931 5.063786 4.697642 5.102193 5.382967 44 H 2.751304 1.090912 2.188850 2.817115 4.234471 45 H 3.312676 1.090596 2.180957 2.755733 4.191771 46 H 5.994935 4.213030 2.775183 2.167289 1.091779 47 H 6.796036 4.718852 3.511427 2.173522 1.092623 48 H 5.799524 4.243882 2.822655 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615141 5.704506 0.000000 20 C 3.596085 2.537543 1.474780 4.229831 0.000000 21 C 4.716972 3.036162 2.503732 3.720639 1.399605 22 C 5.972830 4.412452 3.775677 2.454075 2.420639 23 C 6.317487 5.203859 4.268397 1.436124 2.793710 24 C 5.537282 4.937721 3.764164 2.455451 2.420117 25 C 4.154424 3.755273 2.486269 3.722423 1.399143 26 C 3.866665 6.242888 5.754615 10.281946 6.760445 27 C 4.885351 7.247018 6.567751 10.532152 7.383057 28 C 6.141405 8.539982 7.921687 11.870683 8.765029 29 C 6.585697 8.989288 8.557566 12.909206 9.551829 30 C 5.872035 8.206546 7.956222 12.714942 9.086105 31 C 4.524481 6.840038 6.597478 11.468026 7.751230 32 H 6.774311 7.957647 7.052841 8.817817 7.121573 33 H 5.701584 7.617253 7.188101 11.214199 8.035759 34 H 2.487022 4.230359 3.210633 7.090622 3.800901 35 H 2.119610 4.263429 4.327904 9.794819 5.699088 36 H 3.490989 1.079658 2.207287 6.609302 2.937697 37 H 4.822164 2.755156 2.728328 4.586172 2.159835 38 H 6.860845 5.079867 4.649977 2.672743 3.404138 39 H 6.179308 5.874421 4.633318 2.675161 3.403462 40 H 3.774507 4.019699 2.683993 4.596739 2.149219 41 H 4.908752 7.154328 6.300326 9.778829 6.929032 42 H 7.651477 10.057416 9.635889 13.929396 10.624363 43 H 6.513396 8.760468 8.651382 13.601959 9.856094 44 H 3.364951 5.100229 4.956956 9.801743 6.065846 45 H 2.568497 3.917419 3.500300 8.041183 4.420147 46 H 2.772272 4.813594 4.207721 8.592615 5.106688 47 H 2.698929 4.504255 4.415907 9.460067 5.607671 48 H 3.440136 5.718217 5.414468 10.252809 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408693 1.386186 0.000000 26 C 8.013345 9.053805 9.017393 7.926573 6.721322 27 C 8.694442 9.601447 9.366935 8.164343 7.084968 28 C 10.077669 10.985433 10.729333 9.507216 8.451367 29 C 10.826242 11.833656 11.705064 10.538868 9.401741 30 C 10.295047 11.402339 11.435777 10.363502 9.137749 31 C 8.936954 10.068076 10.160376 9.137836 7.880401 32 H 7.866727 8.298208 8.033259 7.295614 6.810046 33 H 9.035105 9.989359 10.047242 9.157448 8.112830 34 H 5.114276 5.997750 5.838546 4.730282 3.554187 35 H 6.792630 8.061672 8.388938 7.537091 6.164096 36 H 2.942397 4.260638 5.270328 5.276464 4.277077 37 H 1.084686 2.134242 3.386448 3.871062 3.400016 38 H 2.148072 1.083981 2.155240 3.405051 3.871688 39 H 3.870663 3.405181 2.154724 1.084022 2.148196 40 H 3.393442 3.871320 3.392269 2.143891 1.083593 41 H 8.259338 9.051477 8.684900 7.429763 6.452055 42 H 11.904665 12.901166 12.745084 11.559526 10.443942 43 H 11.017395 12.176840 12.294182 11.268724 10.010361 44 H 7.000572 8.155001 8.480608 7.728971 6.503500 45 H 5.335903 6.428328 6.731724 6.032339 4.856121 46 H 6.466300 7.451885 7.321317 6.158930 4.928226 47 H 6.815214 7.969907 8.109999 7.133821 5.818967 48 H 7.846041 8.947722 8.940572 7.825809 6.543757 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393474 1.384085 32 H 5.593570 5.534355 6.330481 7.105615 7.152859 33 H 3.019749 3.469913 3.845079 3.858276 3.447553 34 H 3.197825 3.606700 4.991607 5.875735 5.636248 35 H 2.754180 4.036330 4.995210 5.050255 4.094284 36 H 7.295973 8.321795 9.609465 10.027796 9.200215 37 H 8.305076 9.126364 10.494378 11.127892 10.472527 38 H 10.023846 10.615980 12.000509 12.818280 12.341294 39 H 8.158862 8.213241 9.504309 10.629263 10.594884 40 H 5.918611 6.168122 7.513251 8.512979 8.339954 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163222 1.083492 44 H 2.740186 3.975958 4.909025 4.966076 4.040703 45 H 3.460737 4.470268 5.690240 6.117326 5.424888 46 H 3.333217 3.681706 4.778969 5.486078 5.257824 47 H 4.013779 4.746864 5.674732 6.000399 5.437291 48 H 2.671094 3.207130 3.963404 4.282226 3.889826 31 32 33 34 35 31 C 0.000000 32 H 6.445924 0.000000 33 H 2.996469 4.159735 0.000000 34 H 4.437078 4.940142 4.869706 0.000000 35 H 2.818412 7.125877 4.747584 3.513629 0.000000 36 H 7.836493 8.765759 8.550642 5.269035 5.208827 37 H 9.093239 8.317940 9.210074 5.642279 6.802841 38 H 10.992926 9.038567 10.823508 7.017109 8.929199 39 H 9.444484 7.353285 9.433136 5.014705 8.076479 40 H 7.139849 6.469298 7.535030 2.781761 5.624275 41 H 3.366510 5.177391 4.032889 3.162782 4.519471 42 H 3.386875 7.870653 4.620420 6.928484 6.058373 43 H 2.134826 7.948892 3.989395 6.558163 4.566270 44 H 2.807696 5.157420 2.724700 3.622859 2.577273 45 H 4.108367 4.585919 3.808692 2.526588 3.065619 46 H 4.264090 7.361903 6.146313 2.675804 3.060784 47 H 4.441083 8.569697 6.762589 3.924957 2.517530 48 H 3.087274 7.838010 5.632225 3.766522 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338929 0.000000 38 H 4.728216 2.460335 0.000000 39 H 6.286953 4.955022 4.298852 0.000000 40 H 4.741852 4.295193 4.955271 2.475046 0.000000 41 H 8.230039 8.803066 10.088285 7.376121 5.490772 42 H 11.091923 12.211044 13.890099 11.609677 9.535655 43 H 9.704480 11.110620 13.083699 11.552947 9.254540 44 H 5.990874 6.998224 8.950600 8.256206 6.085184 45 H 4.823639 5.433670 7.239523 6.611040 4.565629 46 H 5.825022 6.905020 8.480397 6.379146 4.037511 47 H 5.396759 7.009144 8.906340 7.543256 5.144443 48 H 6.716258 8.127396 9.939374 8.087542 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457458 5.962423 4.521266 0.000000 45 H 4.539016 7.172129 6.078914 1.773605 0.000000 46 H 3.520156 6.447672 6.092946 4.761679 4.400290 47 H 4.914620 6.921838 6.018967 4.921171 4.846921 48 H 3.562734 5.185070 4.589841 4.430099 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329309 0.0729431 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985932397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561432463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000268 -0.000000098 0.000000074 2 9 0.000000110 0.000000784 0.000000791 3 9 -0.000000208 0.000000888 0.000000136 4 8 -0.000000138 0.000000434 -0.000000128 5 7 0.000000449 -0.000000642 0.000000494 6 7 -0.000000111 -0.000000182 0.000000028 7 7 0.000000745 0.000000198 0.000000676 8 7 0.000000108 -0.000000435 -0.000000573 9 7 -0.000000323 -0.000001974 -0.000001240 10 6 0.000000160 -0.000000320 0.000000491 11 6 0.000000520 0.000000016 0.000001097 12 6 0.000000778 0.000000438 0.000000497 13 6 0.000000284 0.000000086 0.000000124 14 6 -0.000000132 0.000000263 -0.000000117 15 6 -0.000000332 0.000000505 -0.000000263 16 6 -0.000000671 0.000000590 -0.000000171 17 6 -0.000000330 0.000000199 0.000000197 18 6 -0.000000324 -0.000000353 -0.000000525 19 6 -0.000000297 -0.000001135 -0.000001158 20 6 -0.000000061 -0.000000769 -0.000000208 21 6 0.000000185 -0.000000856 0.000000002 22 6 0.000000553 -0.000001705 -0.000000756 23 6 -0.000000313 -0.000001235 -0.000000564 24 6 0.000000055 -0.000001101 0.000000009 25 6 -0.000000235 -0.000000989 -0.000000791 26 6 0.000000034 0.000000776 0.000000083 27 6 -0.000000363 0.000000707 0.000000113 28 6 -0.000000212 0.000000893 0.000000078 29 6 0.000000113 0.000001027 0.000000587 30 6 0.000000031 0.000001102 0.000000498 31 6 0.000000247 0.000000876 0.000000584 32 1 0.000000494 -0.000000677 0.000000504 33 1 0.000000229 0.000000460 0.000000836 34 1 -0.000000077 -0.000000110 0.000000205 35 1 0.000000073 0.000000709 0.000000243 36 1 0.000000133 -0.000000295 -0.000000259 37 1 -0.000000089 -0.000000819 -0.000000429 38 1 0.000000115 -0.000001392 -0.000000904 39 1 -0.000000431 -0.000001027 -0.000000882 40 1 -0.000000326 -0.000000445 -0.000000870 41 1 -0.000000144 0.000000398 -0.000000028 42 1 -0.000000007 0.000001359 0.000000492 43 1 0.000000085 0.000001382 0.000000773 44 1 0.000000405 0.000000322 0.000000571 45 1 0.000000128 0.000000018 0.000000420 46 1 -0.000000450 0.000000432 -0.000000484 47 1 -0.000000420 0.000000747 -0.000000289 48 1 -0.000000308 0.000000952 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 RMS 0.000000600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000986 RMS 0.000000187 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 DE= -9.28D-11 DEPred=-1.52D-12 R= 6.09D+01 Trust test= 6.09D+01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00196 0.00379 0.00431 0.00570 0.00817 Eigenvalues --- 0.00848 0.00974 0.01214 0.01276 0.01516 Eigenvalues --- 0.01670 0.01767 0.01850 0.01899 0.01916 Eigenvalues --- 0.02063 0.02094 0.02143 0.02157 0.02173 Eigenvalues --- 0.02194 0.02216 0.02237 0.02282 0.02326 Eigenvalues --- 0.02389 0.02422 0.02596 0.02633 0.02684 Eigenvalues --- 0.02985 0.03229 0.04020 0.04253 0.04791 Eigenvalues --- 0.04897 0.04986 0.05435 0.05523 0.05584 Eigenvalues --- 0.05624 0.05867 0.06661 0.06908 0.07412 Eigenvalues --- 0.07683 0.08257 0.08386 0.08967 0.10958 Eigenvalues --- 0.11516 0.13120 0.13818 0.14159 0.14373 Eigenvalues --- 0.15138 0.15240 0.15423 0.15671 0.15759 Eigenvalues --- 0.15819 0.15927 0.15976 0.16102 0.16188 Eigenvalues --- 0.17832 0.18272 0.18468 0.19104 0.19724 Eigenvalues --- 0.20630 0.21521 0.21816 0.22083 0.22417 Eigenvalues --- 0.22650 0.22856 0.23405 0.24026 0.24370 Eigenvalues --- 0.24732 0.25201 0.25944 0.26554 0.27601 Eigenvalues --- 0.28490 0.29153 0.30036 0.30153 0.31175 Eigenvalues --- 0.32091 0.32875 0.33503 0.34310 0.34360 Eigenvalues --- 0.34588 0.34646 0.34741 0.34892 0.35249 Eigenvalues --- 0.35433 0.35487 0.35545 0.35651 0.35713 Eigenvalues --- 0.35890 0.36218 0.36406 0.36713 0.37782 Eigenvalues --- 0.37973 0.38719 0.39586 0.40918 0.41727 Eigenvalues --- 0.42269 0.42938 0.43162 0.44590 0.45412 Eigenvalues --- 0.45933 0.46394 0.46721 0.47675 0.48351 Eigenvalues --- 0.48607 0.48949 0.50023 0.50322 0.50796 Eigenvalues --- 0.51576 0.52688 0.54255 0.55147 0.57965 Eigenvalues --- 0.63609 0.67004 1.25257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 131 130 129 128 127 RFO step: Lambda=-2.09313938D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.01121 0.12253 0.34674 0.15190 0.36761 Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 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0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.264503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988500 7.925184 6.666760 2 9 0 -2.032095 10.800154 2.837370 3 9 0 2.387643 9.510129 -0.021459 4 8 0 1.075916 8.398701 4.442614 5 7 0 1.120322 11.153826 5.092950 6 7 0 2.125773 10.890958 5.957524 7 7 0 2.739731 12.499696 4.489652 8 7 0 -0.505159 7.357801 6.483471 9 7 0 3.779316 4.284768 11.994619 10 6 0 3.068358 11.722573 5.555576 11 6 0 1.508211 12.107768 4.225948 12 6 0 -0.107262 10.392685 5.135207 13 6 0 -0.066057 9.168023 4.179966 14 6 0 -1.360495 8.308932 4.362933 15 6 0 -1.357671 7.090942 3.428102 16 6 0 -1.491113 7.853088 5.792526 17 6 0 -2.205358 7.240727 8.035384 18 6 0 -0.886386 7.012517 7.763411 19 6 0 2.993013 4.749997 11.280892 20 6 0 0.113073 6.438020 8.683201 21 6 0 -0.104029 6.415759 10.065687 22 6 0 0.834632 5.860867 10.920553 23 6 0 2.016609 5.324455 10.398233 24 6 0 2.249145 5.351215 9.019381 25 6 0 1.301617 5.904915 8.172552 26 6 0 0.048615 9.657474 2.738919 27 6 0 1.174553 9.344555 1.979866 28 6 0 1.292229 9.826360 0.686057 29 6 0 0.322376 10.622759 0.099411 30 6 0 -0.806474 10.941925 0.845696 31 6 0 -0.921985 10.458224 2.137354 32 1 0 4.026161 11.775230 6.052875 33 1 0 0.868666 12.478499 3.437720 34 1 0 0.945600 7.984826 5.312585 35 1 0 -2.220456 8.939506 4.125043 36 1 0 -2.753208 7.027946 8.941059 37 1 0 -1.004621 6.851796 10.484433 38 1 0 0.662289 5.848853 11.990678 39 1 0 3.167257 4.937600 8.618013 40 1 0 1.476122 5.923219 7.103260 41 1 0 1.956080 8.733257 2.410520 42 1 0 0.450906 10.982974 -0.913995 43 1 0 -1.596986 11.561099 0.438672 44 1 0 -0.943554 11.046106 4.882725 45 1 0 -0.223663 10.055670 6.165872 46 1 0 -0.469838 6.482160 3.610084 47 1 0 -2.246580 6.478264 3.596311 48 1 0 -1.352086 7.411006 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883073 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657309 4.243055 4.783706 0.000000 5 N 5.457419 3.892359 5.519513 2.831188 0.000000 6 N 5.954378 5.199180 6.141946 3.099758 1.351858 7 N 7.647130 5.328114 5.423246 4.425907 2.190393 8 N 2.553919 5.241696 7.437400 2.783589 4.357240 9 N 9.351044 12.652192 13.176770 9.014743 10.093921 10 C 7.234669 5.852702 6.038344 4.031952 2.081428 11 C 6.608479 4.021414 5.055848 3.740455 1.346164 12 C 4.090935 3.025073 5.796090 2.419829 1.445020 13 C 4.033543 2.886472 4.877464 1.401765 2.486855 14 C 2.846978 2.997428 5.891884 2.439366 3.844581 15 C 3.720816 3.816027 5.637314 2.943096 5.041745 16 C 1.735411 4.208421 7.182823 2.951202 4.266600 17 C 1.718988 6.302293 9.547699 5.001566 5.918649 18 C 2.540568 6.318602 8.806902 4.098759 5.320590 19 C 8.194541 11.539028 12.278780 7.984381 9.099814 20 C 3.987160 7.602875 9.506978 4.770107 6.011929 21 C 4.706510 8.671155 10.841313 6.078098 6.976850 22 C 6.080501 9.897097 11.638581 6.961502 7.877689 23 C 6.763047 10.175556 11.235102 6.767961 7.932902 24 C 6.292302 9.286400 9.952514 5.622316 7.096577 25 C 4.975339 7.971272 9.017696 4.492477 6.088341 26 C 5.258597 2.375871 3.621111 2.354238 2.988158 27 C 6.427488 3.624454 2.346125 2.639981 3.601068 28 C 7.596573 4.077689 1.341832 4.024515 4.605695 29 C 7.833829 3.615441 2.349018 4.937374 5.084700 30 C 6.909903 2.342864 3.606159 4.790533 4.668684 31 C 5.585902 1.356201 4.063618 3.680688 3.659293 32 H 8.025284 6.927678 6.686775 4.764225 3.122740 33 H 6.785065 3.404655 4.804626 4.206842 2.134918 34 H 4.161069 4.787424 5.732194 0.972175 3.181404 35 H 2.842370 2.270593 6.225244 3.355502 4.123209 36 H 2.456182 7.211420 10.626208 6.064418 6.843614 37 H 4.434249 8.667342 11.355525 6.574582 7.217405 38 H 6.781114 10.749797 12.675693 7.977849 8.713850 39 H 7.115222 9.737486 9.805931 5.812648 7.433538 40 H 4.912357 7.368168 8.028599 3.656120 5.614908 41 H 6.573997 4.512184 2.589265 2.239648 3.708514 42 H 8.868340 4.502383 2.591687 5.980164 6.046544 43 H 7.344745 2.553842 4.505050 5.759924 5.404807 44 H 4.135788 2.329998 6.124305 3.358677 2.077350 45 H 3.526213 3.860519 6.737922 2.721042 2.040442 46 H 4.215359 4.656480 5.524662 2.599152 5.152860 47 H 3.474432 4.393259 6.614868 3.929794 5.952884 48 H 4.613722 3.486332 4.917002 3.333117 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398727 0.000000 9 N 9.100685 11.175433 7.627123 0.000000 10 C 1.319702 1.359452 5.716840 9.863452 0.000000 11 C 2.204624 1.319010 5.631364 11.256531 2.085748 12 C 2.431240 3.600223 3.344647 9.973148 3.468412 13 C 3.306409 4.366738 2.962406 9.985083 4.271135 14 C 4.622083 5.864334 2.476476 10.042618 5.717525 15 C 5.742167 6.868058 3.183280 10.375378 6.750399 16 C 4.726282 6.417826 1.301853 8.886860 5.984801 17 C 6.033273 8.042567 2.304955 7.760771 7.351767 18 C 5.232268 7.346792 1.379421 6.863855 6.534460 19 C 8.173233 10.307421 6.484835 1.159361 9.022291 20 C 5.595439 7.824903 2.463133 5.389185 6.814856 21 C 6.471200 8.728885 3.725671 4.831383 7.652936 22 C 7.183350 9.437157 4.870682 3.508400 8.254218 23 C 7.121641 9.323000 5.081258 2.595482 8.092801 24 C 6.330794 8.477022 4.247755 3.511520 7.298169 25 C 5.517809 7.689153 2.868504 4.834466 6.619297 26 C 4.024362 4.287820 4.429089 11.333670 4.617038 27 C 4.372407 4.324780 5.201065 11.518746 4.693311 28 C 5.442107 4.869222 6.552434 12.836604 5.519282 29 C 6.135280 5.351702 7.218101 13.914615 6.206427 30 C 5.893340 5.317954 6.687394 13.771191 6.148716 31 C 4.906097 4.807190 5.354913 12.545097 5.404225 32 H 2.098215 2.150214 6.342867 9.564113 1.080494 33 H 3.232649 2.146600 6.114372 12.199575 3.145692 34 H 3.202243 4.927492 1.966936 8.146776 4.305335 35 H 5.104494 6.116482 3.317562 10.935908 6.145197 36 H 6.901361 8.940215 3.346979 7.715123 8.209242 37 H 6.826939 9.047450 4.063644 5.635277 8.037865 38 H 7.997721 10.237913 5.828309 3.487439 9.038822 39 H 6.603436 8.626207 4.888791 3.493175 7.444741 40 H 5.139377 7.188721 2.523418 5.649302 6.209916 41 H 4.155203 4.372981 4.953636 10.722322 4.479347 42 H 7.073289 6.061235 8.293277 14.919001 7.018077 43 H 6.690722 6.008205 7.443078 14.676156 6.926343 44 H 3.255769 3.979198 4.044524 10.890373 4.123806 45 H 2.502192 4.191024 2.731045 9.126962 3.740112 46 H 5.628959 6.876461 3.004056 9.653200 6.615566 47 H 6.645650 7.868862 3.484511 10.566665 7.719460 48 H 6.080909 6.860945 4.186628 11.334615 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335047 1.553699 0.000000 14 C 4.762289 2.551280 1.564316 0.000000 15 C 5.832528 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965918 2.521941 1.506184 2.487805 17 C 7.210443 4.769473 4.811998 3.916855 4.687009 18 C 6.649009 4.352014 4.261482 3.669976 4.361556 19 C 10.301148 8.900622 8.905055 8.914998 9.277650 20 C 7.345718 5.317536 5.269168 4.933197 5.495950 21 C 8.312692 6.334476 6.497547 6.138747 6.788596 22 C 9.181243 7.409100 7.562012 7.335801 7.902917 23 C 9.185256 7.609024 7.601143 7.532383 7.942857 24 C 8.317271 6.786449 6.583930 6.592428 6.877367 25 C 7.354846 5.599151 5.334712 5.232527 5.566712 26 C 3.216461 2.511381 1.526214 2.538027 3.006609 27 C 3.576529 3.563398 2.531939 3.630151 3.686234 28 C 4.216906 4.698322 3.806015 4.781103 4.692898 29 C 4.543101 5.059324 4.349490 5.134537 5.135803 30 C 4.259468 4.380693 3.848675 4.428380 4.669337 31 C 3.604036 3.107280 2.563102 3.124892 3.632415 32 H 3.128629 4.454070 5.201112 6.624741 7.603791 33 H 1.080631 2.860859 3.519075 4.817725 5.829446 34 H 4.300694 2.633965 1.925158 2.514947 3.107308 35 H 4.893979 2.756401 2.167180 1.092588 2.155763 36 H 8.136126 5.727740 5.871006 4.953767 5.687195 37 H 8.550334 6.477451 6.781749 6.302591 7.069204 38 H 10.009027 8.260514 8.517898 8.265962 8.884860 39 H 8.570530 7.253301 6.931599 7.069096 7.214363 40 H 6.821188 5.133856 4.631708 4.609492 4.785473 41 H 3.857939 3.799343 2.721948 3.871904 3.835834 42 H 5.366756 6.103510 5.432286 6.186893 6.105135 43 H 4.927937 5.063785 4.697642 5.102191 5.382961 44 H 2.751297 1.090912 2.188850 2.817117 4.234471 45 H 3.312673 1.090596 2.180958 2.755734 4.191774 46 H 5.994951 4.213036 2.775188 2.167291 1.091779 47 H 6.796044 4.718853 3.511429 2.173522 1.092623 48 H 5.799533 4.243881 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937723 3.764165 2.455449 2.420117 25 C 4.154425 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754611 10.281931 6.760439 27 C 4.885348 7.247012 6.567744 10.532133 7.383048 28 C 6.141402 8.539977 7.921680 11.870663 8.765020 29 C 6.585694 8.989284 8.557561 12.909188 9.551822 30 C 5.872033 8.206544 7.956219 12.714927 9.086101 31 C 4.524480 6.840036 6.597475 11.468014 7.751226 32 H 6.774312 7.957631 7.052835 8.817791 7.121565 33 H 5.701587 7.617243 7.188099 11.214184 8.035757 34 H 2.487020 4.230349 3.210624 7.090607 3.800891 35 H 2.119610 4.263431 4.327904 9.794816 5.699088 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822163 2.755155 2.728328 4.586173 2.159835 38 H 6.860845 5.079869 4.649977 2.672742 3.404138 39 H 6.179309 5.874423 4.633319 2.675160 3.403462 40 H 3.774507 4.019699 2.683993 4.596739 2.149219 41 H 4.908748 7.154321 6.300318 9.778808 6.929021 42 H 7.651473 10.057412 9.635884 13.929378 10.624355 43 H 6.513395 8.760466 8.651379 13.601946 9.856091 44 H 3.364955 5.100227 4.956961 9.801739 6.065851 45 H 2.568498 3.917409 3.500302 8.041181 4.420150 46 H 2.772273 4.813599 4.207722 8.592614 5.106688 47 H 2.698930 4.504266 4.415912 9.460074 5.607676 48 H 3.440136 5.718222 5.414467 10.252806 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013336 9.053794 9.017381 7.926564 6.721316 27 C 8.694430 9.601432 9.366919 8.164330 7.084958 28 C 10.077658 10.985419 10.729317 9.507202 8.451356 29 C 10.826233 11.833643 11.705050 10.538856 9.401732 30 C 10.295040 11.402330 11.435766 10.363493 9.137743 31 C 8.936948 10.068067 10.160367 9.137828 7.880396 32 H 7.866706 8.298182 8.033239 7.295609 6.810049 33 H 9.035093 9.989344 10.047232 9.157448 8.112835 34 H 5.114262 5.997735 5.838532 4.730272 3.554180 35 H 6.792630 8.061671 8.388936 7.537090 6.164096 36 H 2.942399 4.260641 5.270332 5.276467 4.277079 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259324 9.051460 8.684882 7.429747 6.452043 42 H 11.904656 12.901153 12.745069 11.559513 10.443933 43 H 11.017390 12.176833 12.294173 11.268717 10.010357 44 H 7.000573 8.155000 8.480607 7.728974 6.503507 45 H 5.335899 6.428324 6.731723 6.032346 4.856131 46 H 6.466301 7.451886 7.321317 6.158929 4.928223 47 H 6.815222 7.969916 8.110006 7.133826 5.818970 48 H 7.846042 8.947721 8.940570 7.825806 6.543754 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593575 5.534370 6.330499 7.105628 7.152865 33 H 3.019767 3.469944 3.845114 3.858304 3.447571 34 H 3.197826 3.606702 4.991608 5.875736 5.636248 35 H 2.754179 4.036327 4.995207 5.050252 4.094282 36 H 7.295969 8.321790 9.609460 10.027792 9.200212 37 H 8.305067 9.126352 10.494366 11.127882 10.472520 38 H 10.023833 10.615964 12.000493 12.818265 12.341283 39 H 8.158854 8.213228 9.504295 10.629250 10.594875 40 H 5.918607 6.168116 7.513243 8.512972 8.339950 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975958 4.909025 4.966073 4.040699 45 H 3.460738 4.470273 5.690245 6.117327 5.424886 46 H 3.333218 3.681703 4.778963 5.486072 5.257820 47 H 4.013778 4.746859 5.674724 6.000390 5.437284 48 H 2.671091 3.207123 3.963394 4.282216 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445926 0.000000 33 H 2.996480 4.159736 0.000000 34 H 4.437078 4.940147 4.869716 0.000000 35 H 2.818411 7.125875 4.747585 3.513628 0.000000 36 H 7.836490 8.765737 8.550628 5.269025 5.208828 37 H 9.093233 8.317913 9.210057 5.642263 6.802840 38 H 10.992916 9.038533 10.823487 7.017091 8.929198 39 H 9.444476 7.353287 9.433139 5.014699 8.076478 40 H 7.139847 6.469315 7.535044 2.781761 5.624274 41 H 3.366510 5.177411 4.032920 3.162784 4.519467 42 H 3.386875 7.870667 4.620449 6.928485 6.058369 43 H 2.134826 7.948895 3.989406 6.558164 4.566267 44 H 2.807691 5.157417 2.724689 3.622861 2.577270 45 H 4.108365 4.585921 3.808687 2.526593 3.065614 46 H 4.264089 7.361918 6.146332 2.675814 3.060784 47 H 4.441080 8.569704 6.762598 3.924963 2.517529 48 H 3.087270 7.838016 5.632237 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338929 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286956 4.955022 4.298850 0.000000 40 H 4.741852 4.295192 4.955271 2.475047 0.000000 41 H 8.230031 8.803052 10.088266 7.376106 5.490764 42 H 11.091919 12.211034 13.890085 11.609663 9.535647 43 H 9.704479 11.110615 13.083689 11.552939 9.254536 44 H 5.990870 6.998222 8.950596 8.256210 6.085194 45 H 4.823626 5.433661 7.239515 6.611050 4.565646 46 H 5.825029 6.905020 8.480398 6.379144 4.037506 47 H 5.396772 7.009152 8.906350 7.543259 5.144441 48 H 6.716265 8.127396 9.939373 8.087538 5.699656 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962421 4.521261 0.000000 45 H 4.539023 7.172131 6.078911 1.773605 0.000000 46 H 3.520152 6.447665 6.092942 4.761683 4.400299 47 H 4.914615 6.921828 6.018960 4.921170 4.846923 48 H 3.562728 5.185059 4.589833 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987459685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562960088 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000003 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000020 0.000000090 0.000000036 2 9 0.000000112 0.000000871 0.000000642 3 9 -0.000000196 0.000000924 0.000000107 4 8 -0.000000096 0.000000100 -0.000000086 5 7 0.000000391 0.000000002 0.000000596 6 7 0.000000245 -0.000000228 0.000000447 7 7 0.000000553 -0.000000154 0.000000631 8 7 -0.000000075 0.000000033 -0.000000217 9 7 -0.000000276 -0.000001829 -0.000001154 10 6 0.000000417 -0.000000472 0.000000501 11 6 0.000000361 0.000000070 0.000000714 12 6 0.000000234 0.000000199 0.000000452 13 6 0.000000012 0.000000296 0.000000147 14 6 -0.000000068 0.000000500 0.000000069 15 6 -0.000000312 0.000000661 -0.000000225 16 6 -0.000000054 0.000000146 -0.000000006 17 6 -0.000000049 -0.000000263 -0.000000146 18 6 -0.000000096 -0.000000291 -0.000000232 19 6 0.000000009 -0.000001702 -0.000000834 20 6 -0.000000089 -0.000000643 -0.000000444 21 6 -0.000000008 -0.000000950 -0.000000357 22 6 -0.000000103 -0.000001238 -0.000000596 23 6 -0.000000222 -0.000001268 -0.000000830 24 6 -0.000000191 -0.000001009 -0.000000814 25 6 -0.000000170 -0.000000672 -0.000000654 26 6 0.000000003 0.000000598 0.000000267 27 6 -0.000000103 0.000000647 0.000000128 28 6 -0.000000110 0.000000906 0.000000221 29 6 0.000000014 0.000001138 0.000000459 30 6 0.000000058 0.000001145 0.000000559 31 6 0.000000106 0.000000842 0.000000483 32 1 0.000000478 -0.000000624 0.000000474 33 1 0.000000412 0.000000370 0.000000791 34 1 -0.000000077 -0.000000036 -0.000000157 35 1 -0.000000028 0.000000635 0.000000229 36 1 -0.000000006 -0.000000355 -0.000000150 37 1 0.000000059 -0.000000911 -0.000000284 38 1 0.000000010 -0.000001474 -0.000000588 39 1 -0.000000266 -0.000001043 -0.000000938 40 1 -0.000000228 -0.000000468 -0.000000629 41 1 -0.000000148 0.000000452 -0.000000049 42 1 -0.000000044 0.000001356 0.000000528 43 1 0.000000097 0.000001334 0.000000754 44 1 0.000000310 0.000000286 0.000000627 45 1 0.000000247 -0.000000092 0.000000341 46 1 -0.000000376 0.000000511 -0.000000387 47 1 -0.000000384 0.000000736 -0.000000286 48 1 -0.000000330 0.000000876 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 RMS 0.000000562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000586 RMS 0.000000082 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 DE= 2.41D-11 DEPred=-3.26D-11 R=-7.38D-01 Trust test=-7.38D-01 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00000 0.00058 0.00237 0.00298 Eigenvalues --- 0.00606 0.00760 0.00933 0.01181 0.01263 Eigenvalues --- 0.01544 0.01629 0.01773 0.01867 0.01948 Eigenvalues --- 0.02047 0.02081 0.02124 0.02148 0.02166 Eigenvalues --- 0.02177 0.02201 0.02217 0.02245 0.02272 Eigenvalues --- 0.02317 0.02399 0.02541 0.02781 0.02888 Eigenvalues --- 0.02953 0.03073 0.03313 0.04104 0.04658 Eigenvalues --- 0.04807 0.04859 0.05213 0.05472 0.05628 Eigenvalues --- 0.05677 0.05715 0.06356 0.07180 0.07346 Eigenvalues --- 0.07721 0.08202 0.08800 0.09328 0.10964 Eigenvalues --- 0.11923 0.12405 0.13198 0.13754 0.14060 Eigenvalues --- 0.14316 0.15002 0.15372 0.15503 0.15768 Eigenvalues --- 0.15946 0.15958 0.15995 0.16034 0.16391 Eigenvalues --- 0.16783 0.17286 0.17660 0.18593 0.20156 Eigenvalues --- 0.20301 0.20984 0.21488 0.21896 0.22054 Eigenvalues --- 0.22334 0.22787 0.23260 0.24112 0.24468 Eigenvalues --- 0.24852 0.25552 0.25670 0.26396 0.27169 Eigenvalues --- 0.27652 0.28663 0.29827 0.30144 0.30764 Eigenvalues --- 0.31983 0.32322 0.33152 0.33403 0.34010 Eigenvalues --- 0.34041 0.34602 0.34685 0.34807 0.34944 Eigenvalues --- 0.35399 0.35453 0.35520 0.35634 0.35675 Eigenvalues --- 0.35791 0.36095 0.36284 0.36517 0.36892 Eigenvalues --- 0.37485 0.38593 0.39969 0.40119 0.41662 Eigenvalues --- 0.41897 0.42635 0.43775 0.44239 0.45087 Eigenvalues --- 0.45912 0.46453 0.46900 0.47519 0.47931 Eigenvalues --- 0.48346 0.49112 0.50129 0.51458 0.51754 Eigenvalues --- 0.52694 0.53882 0.54816 0.58329 0.60175 Eigenvalues --- 0.62504 0.68530 1.24479 Eigenvalue 1 is 9.44D-14 Eigenvector: D48 D61 D52 D35 D33 1 -0.20538 -0.19516 -0.19270 0.19255 0.18960 D34 D55 D50 D60 D38 1 0.18288 -0.18287 -0.17636 -0.17615 0.17219 Eigenvalue 2 is 4.34D-06 Eigenvector: D16 D15 D14 D13 D74 1 0.41718 0.41575 0.37210 0.27638 -0.24769 D73 D76 D12 D75 D9 1 -0.21452 -0.17528 0.16214 -0.14211 -0.13304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 132 131 130 129 128 RFO step: Lambda=-3.51557833D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.10881 0.04343 0.10932 0.27000 0.46844 Iteration 1 RMS(Cart)= 0.00003546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-6.386736D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988522 7.925162 6.666747 2 9 0 -2.032091 10.800150 2.837377 3 9 0 2.387649 9.510129 -0.021450 4 8 0 1.075900 8.398671 4.442618 5 7 0 1.120338 11.153787 5.092964 6 7 0 2.125782 10.890909 5.957546 7 7 0 2.739757 12.499659 4.489698 8 7 0 -0.505176 7.357804 6.483464 9 7 0 3.779373 4.284848 11.994581 10 6 0 3.068376 11.722524 5.555616 11 6 0 1.508239 12.107735 4.225977 12 6 0 -0.107258 10.392663 5.135216 13 6 0 -0.066065 9.168008 4.179969 14 6 0 -1.360514 8.308927 4.362925 15 6 0 -1.357707 7.090945 3.428084 16 6 0 -1.491134 7.853078 5.792514 17 6 0 -2.205379 7.240709 8.035370 18 6 0 -0.886403 7.012518 7.763403 19 6 0 2.993049 4.750069 11.280870 20 6 0 0.113063 6.438034 8.683193 21 6 0 -0.104039 6.415759 10.065677 22 6 0 0.834638 5.860888 10.920540 23 6 0 2.016629 5.324508 10.398216 24 6 0 2.249164 5.351280 9.019364 25 6 0 1.301620 5.904961 8.172540 26 6 0 0.048616 9.657465 2.738924 27 6 0 1.174553 9.344544 1.979871 28 6 0 1.292232 9.826357 0.686066 29 6 0 0.322385 10.622766 0.099423 30 6 0 -0.806465 10.941931 0.845706 31 6 0 -0.921981 10.458221 2.137362 32 1 0 4.026175 11.775174 6.052927 33 1 0 0.868703 12.478471 3.437746 34 1 0 0.945575 7.984796 5.312588 35 1 0 -2.220469 8.939512 4.125042 36 1 0 -2.753227 7.027919 8.941043 37 1 0 -1.004643 6.851769 10.484426 38 1 0 0.662295 5.848862 11.990664 39 1 0 3.167285 4.937688 8.617993 40 1 0 1.476123 5.923274 7.103246 41 1 0 1.956076 8.733239 2.410521 42 1 0 0.450920 10.982990 -0.913980 43 1 0 -1.596972 11.561114 0.438685 44 1 0 -0.943538 11.046095 4.882731 45 1 0 -0.223667 10.055652 6.165881 46 1 0 -0.469890 6.482138 3.610066 47 1 0 -2.246632 6.478287 3.596278 48 1 0 -1.352106 7.411020 2.383733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726243 5.419515 0.000000 4 O 4.657305 4.243054 4.783715 0.000000 5 N 5.457430 3.892370 5.519504 2.831181 0.000000 6 N 5.954387 5.199192 6.141948 3.099759 1.351859 7 N 7.647140 5.328135 5.423259 4.425917 2.190393 8 N 2.553918 5.241676 7.437395 2.783569 4.357209 9 N 9.351048 12.652140 13.176701 9.014679 10.093814 10 C 7.234679 5.852722 6.038356 4.031962 2.081432 11 C 6.608490 4.021433 5.055844 3.740455 1.346161 12 C 4.090946 3.025077 5.796087 2.419826 1.445021 13 C 4.033546 2.886468 4.877466 1.401766 2.486851 14 C 2.846978 2.997416 5.891889 2.439368 3.844582 15 C 3.720808 3.816010 5.637325 2.943105 5.041747 16 C 1.735411 4.208409 7.182824 2.951195 4.266595 17 C 1.718988 6.302284 9.547697 5.001553 5.918642 18 C 2.540567 6.318584 8.806896 4.098740 5.320560 19 C 8.194544 11.538981 12.278726 7.984325 9.099716 20 C 3.987159 7.602849 9.506961 4.770076 6.011877 21 C 4.706514 8.671136 10.841300 6.078075 6.976810 22 C 6.080505 9.897069 11.638554 6.961467 7.877629 23 C 6.763047 10.175514 11.235058 6.767910 7.932813 24 C 6.292299 9.286350 9.952463 5.622254 7.096474 25 C 4.975334 7.971227 9.017658 4.492422 6.088252 26 C 5.258600 2.375870 3.621112 2.354241 2.988156 27 C 6.427492 3.624454 2.346126 2.639987 3.601062 28 C 7.596575 4.077687 1.341834 4.024521 4.605689 29 C 7.833832 3.615441 2.349018 4.937381 5.084700 30 C 6.909905 2.342864 3.606159 4.790537 4.668689 31 C 5.585902 1.356200 4.063619 3.680690 3.659298 32 H 8.025294 6.927699 6.686796 4.764240 3.122745 33 H 6.785076 3.404674 4.804611 4.206836 2.134914 34 H 4.161061 4.787419 5.732205 0.972175 3.181396 35 H 2.842371 2.270582 6.225251 3.355505 4.123212 36 H 2.456182 7.211415 10.626206 6.064404 6.843610 37 H 4.434256 8.667337 11.355525 6.574573 7.217393 38 H 6.781120 10.749774 12.675670 7.977819 8.713799 39 H 7.115217 9.737427 9.805867 5.812577 7.433418 40 H 4.912346 7.368115 8.028556 3.656051 5.614809 41 H 6.574002 4.512184 2.589265 2.239658 3.708506 42 H 8.868342 4.502382 2.591688 5.980171 6.046542 43 H 7.344748 2.553844 4.505050 5.759929 5.404814 44 H 4.135807 2.330002 6.124295 3.358673 2.077350 45 H 3.526227 3.860519 6.737925 2.721047 2.040441 46 H 4.215344 4.656473 5.524687 2.599175 5.152874 47 H 3.474425 4.393229 6.614876 3.929807 5.952886 48 H 4.613720 3.486312 4.917004 3.333118 5.240345 6 7 8 9 10 6 N 0.000000 7 N 2.262658 0.000000 8 N 4.436367 6.398700 0.000000 9 N 9.100560 11.175293 7.627111 0.000000 10 C 1.319702 1.359452 5.716812 9.863306 0.000000 11 C 2.204622 1.319011 5.631334 11.256412 2.085750 12 C 2.431243 3.600225 3.344619 9.973073 3.468416 13 C 3.306412 4.366745 2.962389 9.985029 4.271144 14 C 4.622088 5.864343 2.476474 10.042600 5.717535 15 C 5.742177 6.868073 3.183295 10.375386 6.750416 16 C 4.726281 6.417826 1.301853 8.886852 5.984802 17 C 6.033263 8.042556 2.304954 7.760780 7.351757 18 C 5.232236 7.346761 1.379421 6.863855 6.534428 19 C 8.173117 10.307295 6.484826 1.159361 9.022158 20 C 5.595380 7.824846 2.463129 5.389186 6.814795 21 C 6.471152 8.728835 3.725670 4.831390 7.652883 22 C 7.183277 9.437080 4.870678 3.508408 8.254136 23 C 7.121537 9.322891 5.081248 2.595484 8.092685 24 C 6.330674 8.476903 4.247742 3.511514 7.298041 25 C 5.517709 7.689057 2.868491 4.834462 6.619195 26 C 4.024367 4.287834 4.429075 11.333611 4.617052 27 C 4.372411 4.324794 5.201055 11.518682 4.693325 28 C 5.442111 4.869239 6.552423 12.836538 5.519298 29 C 6.135287 5.351723 7.218089 13.914552 6.206447 30 C 5.893351 5.317978 6.687380 13.771131 6.148737 31 C 4.906107 4.807211 5.354896 12.545040 5.404245 32 H 2.098217 2.150217 6.342842 9.563950 1.080495 33 H 3.232645 2.146601 6.114341 12.199462 3.145694 34 H 3.202241 4.927497 1.966913 8.146720 4.305340 35 H 5.104499 6.116491 3.317557 10.935887 6.145207 36 H 6.901353 8.940206 3.346977 7.715140 8.209231 37 H 6.826921 9.047428 4.063648 5.635286 8.037841 38 H 7.997659 10.237844 5.828306 3.487453 9.038748 39 H 6.603298 8.626066 4.888777 3.493165 7.444591 40 H 5.139269 7.188620 2.523401 5.649297 6.209809 41 H 4.155205 4.372992 4.953630 10.722257 4.479359 42 H 7.073295 6.061254 8.293266 14.918935 7.018095 43 H 6.690733 6.008228 7.443063 14.676099 6.926364 44 H 3.255769 3.979194 4.044502 10.890306 4.123807 45 H 2.502193 4.191019 2.731023 9.126897 3.740111 46 H 5.628981 6.876492 3.004073 9.653208 6.615597 47 H 6.645662 7.868875 3.484546 10.566711 7.719477 48 H 6.080910 6.860954 4.186636 11.334612 6.941942 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335047 1.553696 0.000000 14 C 4.762293 2.551281 1.564318 0.000000 15 C 5.832534 3.921640 2.558879 1.535388 0.000000 16 C 5.436210 2.965914 2.521937 1.506182 2.487806 17 C 7.210435 4.769468 4.811992 3.916853 4.687010 18 C 6.648980 4.351990 4.261467 3.669974 4.361568 19 C 10.301040 8.900553 8.905008 8.914984 9.277663 20 C 7.345665 5.317497 5.269144 4.933192 5.495964 21 C 8.312649 6.334448 6.497529 6.138746 6.788609 22 C 9.181177 7.409057 7.561985 7.335796 7.902930 23 C 9.185160 7.608960 7.601099 7.532370 7.942870 24 C 8.317164 6.786374 6.583878 6.592410 6.877380 25 C 7.354757 5.599084 5.334666 5.232511 5.566726 26 C 3.216465 2.511379 1.526214 2.538026 3.006611 27 C 3.576529 3.563396 2.531941 3.630153 3.686241 28 C 4.216908 4.698319 3.806015 4.781103 4.692901 29 C 4.543108 5.059323 4.349490 5.134535 5.135801 30 C 4.259482 4.380694 3.848675 4.428375 4.669329 31 C 3.604050 3.107281 2.563100 3.124885 3.632405 32 H 3.128632 4.454076 5.201125 6.624755 7.603813 33 H 1.080630 2.860856 3.519069 4.817723 5.829445 34 H 4.300690 2.633959 1.925158 2.514949 3.107319 35 H 4.893984 2.756403 2.167184 1.092588 2.155762 36 H 8.136121 5.727737 5.871001 4.953766 5.687193 37 H 8.550318 6.477444 6.781746 6.302597 7.069216 38 H 10.008970 8.260479 8.517876 8.265959 8.884873 39 H 8.570403 7.253214 6.931538 7.069075 7.214376 40 H 6.821090 5.133778 4.631652 4.609469 4.785485 41 H 3.857935 3.799342 2.721952 3.871911 3.835847 42 H 5.366761 6.103508 5.432287 6.186892 6.105134 43 H 4.927952 5.063786 4.697642 5.102185 5.382952 44 H 2.751293 1.090911 2.188845 2.817118 4.234471 45 H 3.312668 1.090595 2.180962 2.755742 4.191785 46 H 5.994971 4.213050 2.775205 2.167294 1.091779 47 H 6.796047 4.718855 3.511434 2.173522 1.092624 48 H 5.799531 4.243878 2.822654 2.173364 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736835 6.615150 5.704506 0.000000 20 C 3.596084 2.537545 1.474780 4.229831 0.000000 21 C 4.716974 3.036169 2.503733 3.720641 1.399605 22 C 5.972829 4.412461 3.775678 2.454077 2.420638 23 C 6.317480 5.203866 4.268396 1.436125 2.793709 24 C 5.537272 4.937726 3.764163 2.455449 2.420118 25 C 4.154414 3.755274 2.486266 3.722422 1.399143 26 C 3.866659 6.242879 5.754598 10.281880 6.760416 27 C 4.885346 7.247009 6.567734 10.532080 7.383027 28 C 6.141398 8.539973 7.921669 11.870609 8.764999 29 C 6.585690 8.989280 8.557550 12.909135 9.551801 30 C 5.872026 8.206538 7.956206 12.714877 9.086078 31 C 4.524471 6.840029 6.597460 11.467964 7.751201 32 H 6.774315 7.957620 7.052804 8.817644 7.121503 33 H 5.701581 7.617235 7.188070 11.214082 8.035707 34 H 2.487012 4.230333 3.210602 7.090557 3.800859 35 H 2.119606 4.263429 4.327899 9.794798 5.699079 36 H 3.490989 1.079658 2.207285 6.609318 2.937698 37 H 4.822171 2.755162 2.728330 4.586176 2.159834 38 H 6.860846 5.079876 4.649978 2.672746 3.404137 39 H 6.179295 5.874425 4.633317 2.675159 3.403463 40 H 3.774490 4.019695 2.683987 4.596740 2.149219 41 H 4.908750 7.154320 6.300311 9.778755 6.929003 42 H 7.651469 10.057408 9.635874 13.929325 10.624335 43 H 6.513388 8.760462 8.651367 13.601898 9.856068 44 H 3.364956 5.100229 4.956943 9.801676 6.065818 45 H 2.568503 3.917407 3.500280 8.041119 4.420114 46 H 2.772272 4.813592 4.207731 8.592628 5.106701 47 H 2.698940 4.504279 4.415943 9.460124 5.607716 48 H 3.440136 5.718224 5.414475 10.252809 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786656 2.423851 1.398579 0.000000 25 C 2.412626 2.787744 2.408692 1.386186 0.000000 26 C 8.013319 9.053765 9.017336 7.926510 6.721271 27 C 8.694415 9.601404 9.366874 8.164277 7.084915 28 C 10.077642 10.985390 10.729271 9.507149 8.451315 29 C 10.826217 11.833616 11.705005 10.538804 9.401691 30 C 10.295023 11.402302 11.435722 10.363442 9.137701 31 C 8.936930 10.068038 10.160322 9.137776 7.880352 32 H 7.866649 8.298093 8.033113 7.295473 6.809945 33 H 9.035053 9.989283 10.047142 9.157346 8.112750 34 H 5.114238 5.997701 5.838485 4.730216 3.554125 35 H 6.792625 8.061662 8.388919 7.537069 6.164077 36 H 2.942404 4.260651 5.270340 5.276473 4.277081 37 H 1.084685 2.134243 3.386449 3.871063 3.400016 38 H 2.148072 1.083981 2.155240 3.405051 3.871687 39 H 3.870664 3.405181 2.154724 1.084021 2.148197 40 H 3.393442 3.871321 3.392270 2.143893 1.083594 41 H 8.259311 9.051434 8.684837 7.429694 6.452002 42 H 11.904640 12.901125 12.745024 11.559462 10.443893 43 H 11.017374 12.176806 12.294130 11.268667 10.010316 44 H 7.000551 8.154963 8.480550 7.728907 6.503448 45 H 5.335874 6.428284 6.731665 6.032278 4.856070 46 H 6.466311 7.451898 7.321330 6.158945 4.928241 47 H 6.815258 7.969957 8.110053 7.133875 5.819017 48 H 7.846049 8.947728 8.940573 7.825808 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823778 2.428194 1.385287 0.000000 30 C 2.442394 2.786109 2.382125 1.390363 0.000000 31 C 1.394685 2.379188 2.721811 2.393474 1.384086 32 H 5.593593 5.534391 6.330523 7.105653 7.152891 33 H 3.019763 3.469933 3.845104 3.858303 3.447581 34 H 3.197828 3.606709 4.991615 5.875742 5.636251 35 H 2.754183 4.036333 4.995210 5.050254 4.094280 36 H 7.295966 8.321786 9.609456 10.027790 9.200209 37 H 8.305064 9.126351 10.494364 11.127880 10.472517 38 H 10.023810 10.615940 12.000468 12.818242 12.341260 39 H 8.158789 8.213162 9.504229 10.629186 10.594813 40 H 5.918553 6.168064 7.513194 8.512924 8.339900 41 H 2.144866 1.081634 2.146937 3.403004 3.867635 42 H 3.906734 3.403310 2.146102 1.083175 2.163146 43 H 3.409243 3.869081 3.379065 2.163222 1.083493 44 H 2.740177 3.975950 4.909014 4.966065 4.040694 45 H 3.460740 4.470276 5.690245 6.117328 5.424887 46 H 3.333232 3.681725 4.778980 5.486083 5.257824 47 H 4.013775 4.746864 5.674722 6.000379 5.437264 48 H 2.671085 3.207121 3.963389 4.282208 3.889805 31 32 33 34 35 31 C 0.000000 32 H 6.445949 0.000000 33 H 2.996490 4.159739 0.000000 34 H 4.437078 4.940158 4.869708 0.000000 35 H 2.818407 7.125887 4.747587 3.513628 0.000000 36 H 7.836486 8.765725 8.550624 5.269007 5.208827 37 H 9.093228 8.317886 9.210043 5.642252 6.802842 38 H 10.992893 9.038450 10.823434 7.017063 8.929191 39 H 9.444414 7.353127 9.433019 5.014635 8.076453 40 H 7.139794 6.469209 7.534949 2.781692 5.624249 41 H 3.366511 5.177431 4.032906 3.162795 4.519476 42 H 3.386876 7.870691 4.620446 6.928492 6.058372 43 H 2.134828 7.948919 3.989419 6.558165 4.566265 44 H 2.807687 5.157418 2.724683 3.622855 2.577273 45 H 4.108365 4.585921 3.808680 2.526595 3.065616 46 H 4.264091 7.361956 6.146343 2.675837 3.060786 47 H 4.441060 8.569728 6.762592 3.924981 2.517520 48 H 3.087255 7.838031 5.632228 3.766530 2.474369 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728230 2.460337 0.000000 39 H 6.286961 4.955023 4.298852 0.000000 40 H 4.741849 4.295192 4.955271 2.475049 0.000000 41 H 8.230029 8.803053 10.088243 7.376038 5.490713 42 H 11.091917 12.211032 13.890061 11.609600 9.535601 43 H 9.704477 11.110612 13.083667 11.552878 9.254487 44 H 5.990877 6.998221 8.950567 8.256130 6.085125 45 H 4.823625 5.433656 7.239483 6.610973 4.565576 46 H 5.825017 6.905028 8.480408 6.379162 4.037525 47 H 5.396781 7.009180 8.906388 7.543312 5.144488 48 H 6.716266 8.127406 9.939380 8.087537 5.699655 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950674 2.521466 0.000000 44 H 4.457453 5.962411 4.521257 0.000000 45 H 4.539029 7.172130 6.078911 1.773602 0.000000 46 H 3.520181 6.447677 6.092944 4.761693 4.400320 47 H 4.914630 6.921818 6.018936 4.921167 4.846935 48 H 3.562731 5.185054 4.589821 4.430089 4.751010 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329286 0.0729440 0.0654507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6016453964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5591953961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000031 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2316 2119. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000462 -0.000000257 -0.000000457 2 9 -0.000000457 0.000001251 0.000001031 3 9 -0.000001270 0.000001000 0.000000781 4 8 -0.000000602 0.000000418 -0.000001203 5 7 0.000001451 -0.000000390 0.000002398 6 7 -0.000000083 -0.000001350 0.000001375 7 7 0.000000750 -0.000000570 -0.000000038 8 7 -0.000001090 -0.000000283 -0.000000489 9 7 -0.000000855 -0.000001406 -0.000001141 10 6 -0.000001812 0.000000201 -0.000000478 11 6 0.000001868 0.000001318 0.000000679 12 6 0.000001193 0.000001206 0.000000112 13 6 0.000000240 -0.000002360 0.000000103 14 6 0.000000728 0.000000915 0.000000340 15 6 -0.000000624 0.000000771 -0.000000422 16 6 0.000000301 0.000000288 0.000001230 17 6 0.000000307 0.000000122 0.000000223 18 6 0.000000056 -0.000000947 -0.000000732 19 6 -0.000000086 -0.000001794 -0.000001653 20 6 0.000000580 -0.000000754 -0.000000837 21 6 0.000000672 -0.000000978 0.000000235 22 6 -0.000000009 -0.000001661 -0.000001135 23 6 0.000000158 -0.000001368 0.000000157 24 6 -0.000000825 -0.000000899 -0.000000532 25 6 -0.000000090 -0.000001041 -0.000000941 26 6 -0.000000652 0.000000812 0.000000139 27 6 -0.000000237 0.000000496 0.000000741 28 6 0.000001326 0.000001046 -0.000001236 29 6 -0.000000017 0.000000968 0.000000912 30 6 0.000000018 0.000001024 0.000001383 31 6 0.000001341 0.000001043 -0.000000741 32 1 -0.000000153 -0.000000799 0.000000138 33 1 0.000000119 0.000001006 0.000000268 34 1 -0.000000163 0.000000257 -0.000000389 35 1 -0.000000005 0.000000823 -0.000000082 36 1 -0.000000423 -0.000000192 0.000000232 37 1 -0.000000135 -0.000000744 -0.000000174 38 1 0.000000124 -0.000001389 -0.000000531 39 1 -0.000000246 -0.000001003 -0.000000917 40 1 -0.000000121 -0.000000470 -0.000000108 41 1 -0.000000194 0.000000566 0.000000085 42 1 0.000000029 0.000001216 0.000000457 43 1 -0.000000063 0.000001210 0.000000840 44 1 -0.000000216 0.000001067 0.000000523 45 1 0.000000201 -0.000000852 0.000000416 46 1 -0.000000127 0.000000796 -0.000000144 47 1 -0.000000146 0.000000908 -0.000000183 48 1 -0.000000301 0.000000777 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002398 RMS 0.000000835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001962 RMS 0.000000478 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 DE= 1.51D-10 DEPred=-6.39D-12 R=-2.36D+01 Trust test=-2.36D+01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00004 0.00241 0.00347 0.00471 Eigenvalues --- 0.00622 0.00768 0.00843 0.01039 0.01247 Eigenvalues --- 0.01417 0.01573 0.01679 0.01798 0.01861 Eigenvalues --- 0.01973 0.02093 0.02124 0.02146 0.02172 Eigenvalues --- 0.02175 0.02204 0.02216 0.02232 0.02256 Eigenvalues --- 0.02303 0.02367 0.02475 0.02592 0.02653 Eigenvalues --- 0.02839 0.03090 0.03648 0.04318 0.04708 Eigenvalues --- 0.04797 0.05025 0.05260 0.05399 0.05523 Eigenvalues --- 0.05623 0.05693 0.06196 0.06586 0.07065 Eigenvalues --- 0.07533 0.07620 0.08206 0.08458 0.09673 Eigenvalues --- 0.11350 0.12277 0.13196 0.13445 0.14138 Eigenvalues --- 0.14856 0.15046 0.15249 0.15680 0.15744 Eigenvalues --- 0.15819 0.15873 0.15966 0.16089 0.16140 Eigenvalues --- 0.17329 0.17504 0.18022 0.18646 0.20067 Eigenvalues --- 0.20080 0.20892 0.21219 0.21685 0.22099 Eigenvalues --- 0.22499 0.22562 0.22750 0.23961 0.24503 Eigenvalues --- 0.24682 0.24724 0.25105 0.26725 0.27396 Eigenvalues --- 0.27711 0.28530 0.29381 0.30345 0.30906 Eigenvalues --- 0.31426 0.32431 0.33027 0.33304 0.33784 Eigenvalues --- 0.34308 0.34546 0.34615 0.34804 0.34943 Eigenvalues --- 0.35315 0.35447 0.35541 0.35548 0.35654 Eigenvalues --- 0.35806 0.36061 0.36193 0.36607 0.37462 Eigenvalues --- 0.37635 0.38773 0.39138 0.40511 0.41123 Eigenvalues --- 0.41778 0.42503 0.42771 0.43491 0.44644 Eigenvalues --- 0.46209 0.46449 0.47196 0.47407 0.47744 Eigenvalues --- 0.48438 0.48861 0.49419 0.49970 0.50675 Eigenvalues --- 0.51207 0.51810 0.53554 0.55011 0.58589 Eigenvalues --- 0.63117 0.66637 1.23767 Eigenvalue 1 is 1.16D-12 Eigenvector: D48 D36 D33 D52 D50 1 -0.24105 0.22270 0.21840 -0.21085 -0.20350 D38 D35 D37 D30 D34 1 0.20270 0.19840 0.19013 0.18983 0.18583 Eigenvalue 2 is 3.72D-05 Eigenvector: D68 D66 D27 D71 D56 1 -0.21813 -0.18935 0.17502 0.17272 -0.17105 D54 D16 D59 D55 D57 1 -0.16749 0.16474 -0.15546 -0.15332 -0.15191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 133 132 131 130 129 RFO step: Lambda=-1.04940185D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03385 0.41773 0.06161 0.11550 0.37131 Iteration 1 RMS(Cart)= 0.00003145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00001 0.00000 0.00000 -0.00184 D109 3.14067 0.00000 0.00000 0.00000 0.00001 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 -0.00001 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.390062D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925171 6.666756 2 9 0 -2.032092 10.800169 2.837376 3 9 0 2.387624 9.510114 -0.021473 4 8 0 1.075917 8.398706 4.442610 5 7 0 1.120322 11.153821 5.092954 6 7 0 2.125764 10.890949 5.957540 7 7 0 2.739746 12.499679 4.489669 8 7 0 -0.505156 7.357803 6.483469 9 7 0 3.779314 4.284770 11.994624 10 6 0 3.068358 11.722560 5.555599 11 6 0 1.508227 12.107758 4.225953 12 6 0 -0.107267 10.392688 5.135202 13 6 0 -0.066059 9.168024 4.179963 14 6 0 -1.360495 8.308929 4.362930 15 6 0 -1.357671 7.090941 3.428096 16 6 0 -1.491113 7.853083 5.792522 17 6 0 -2.205357 7.240720 8.035381 18 6 0 -0.886383 7.012516 7.763409 19 6 0 2.993014 4.750006 11.280897 20 6 0 0.113077 6.438024 8.683201 21 6 0 -0.104029 6.415759 10.065686 22 6 0 0.834632 5.860870 10.920554 23 6 0 2.016613 5.324465 10.398238 24 6 0 2.249154 5.351228 9.019386 25 6 0 1.301626 5.904926 8.172555 26 6 0 0.048610 9.657477 2.738915 27 6 0 1.174543 9.344550 1.979858 28 6 0 1.292217 9.826355 0.686049 29 6 0 0.322367 10.622761 0.099408 30 6 0 -0.806477 10.941935 0.845697 31 6 0 -0.921987 10.458234 2.137356 32 1 0 4.026156 11.775211 6.052908 33 1 0 0.868694 12.478487 3.437716 34 1 0 0.945604 7.984830 5.312581 35 1 0 -2.220457 8.939502 4.125041 36 1 0 -2.753204 7.027939 8.941056 37 1 0 -1.004625 6.851790 10.484430 38 1 0 0.662285 5.848852 11.990678 39 1 0 3.167269 4.937618 8.618022 40 1 0 1.476135 5.923233 7.103263 41 1 0 1.956065 8.733244 2.410508 42 1 0 0.450896 10.982975 -0.913999 43 1 0 -1.596987 11.561116 0.438677 44 1 0 -0.943553 11.046112 4.882710 45 1 0 -0.223681 10.055675 6.165867 46 1 0 -0.469841 6.482154 3.610080 47 1 0 -2.246582 6.478268 3.596298 48 1 0 -1.352078 7.411009 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883082 0.000000 3 F 8.726234 5.419515 0.000000 4 O 4.657312 4.243055 4.783705 0.000000 5 N 5.457423 3.892354 5.519528 2.831180 0.000000 6 N 5.954371 5.199176 6.141976 3.099752 1.351859 7 N 7.647133 5.328118 5.423273 4.425892 2.190393 8 N 2.553919 5.241700 7.437398 2.783591 4.357232 9 N 9.351043 12.652195 13.176782 9.014751 10.093916 10 C 7.234664 5.852703 6.038381 4.031943 2.081429 11 C 6.608489 4.021417 5.055860 3.740441 1.346164 12 C 4.090942 3.025061 5.796095 2.419829 1.445020 13 C 4.033545 2.886472 4.877463 1.401765 2.486854 14 C 2.846979 2.997438 5.891878 2.439367 3.844581 15 C 3.720815 3.816040 5.637300 2.943100 5.041745 16 C 1.735411 4.208428 7.182819 2.951205 4.266599 17 C 1.718988 6.302297 9.547696 5.001569 5.918646 18 C 2.540568 6.318605 8.806900 4.098762 5.320583 19 C 8.194540 11.539030 12.278790 7.984387 9.099806 20 C 3.987160 7.602877 9.506979 4.770110 6.011919 21 C 4.706510 8.671156 10.841316 6.078103 6.976843 22 C 6.080500 9.897098 11.638587 6.961508 7.877682 23 C 6.763046 10.175558 11.235109 6.767967 7.932892 24 C 6.292303 9.286403 9.952519 5.622320 7.096564 25 C 4.975340 7.971275 9.017697 4.492480 6.088327 26 C 5.258599 2.375870 3.621111 2.354239 2.988162 27 C 6.427486 3.624454 2.346125 2.639980 3.601079 28 C 7.596572 4.077689 1.341832 4.024515 4.605706 29 C 7.833830 3.615441 2.349018 4.937374 5.084709 30 C 6.909907 2.342864 3.606159 4.790533 4.668688 31 C 5.585907 1.356201 4.063619 3.680689 3.659294 32 H 8.025275 6.927678 6.686820 4.764216 3.122741 33 H 6.785082 3.404661 4.804620 4.206824 2.134917 34 H 4.161074 4.787426 5.732193 0.972175 3.181394 35 H 2.842371 2.270604 6.225238 3.355502 4.123211 36 H 2.456182 7.211424 10.626205 6.064420 6.843610 37 H 4.434247 8.667342 11.355528 6.574587 7.217401 38 H 6.781113 10.749798 12.675701 7.977856 8.713845 39 H 7.115224 9.737491 9.805938 5.812654 7.433524 40 H 4.912359 7.368172 8.028598 3.656121 5.614891 41 H 6.573991 4.512183 2.589266 2.239646 3.708528 42 H 8.868341 4.502384 2.591687 5.980164 6.046553 43 H 7.344751 2.553843 4.505050 5.759925 5.404809 44 H 4.135808 2.329977 6.124299 3.358676 2.077350 45 H 3.526211 3.860502 6.737932 2.721050 2.040444 46 H 4.215354 4.656496 5.524656 2.599162 5.152864 47 H 3.474433 4.393268 6.614849 3.929800 5.952884 48 H 4.613724 3.486346 4.916978 3.333113 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436380 6.398713 0.000000 9 N 9.100671 11.175410 7.627125 0.000000 10 C 1.319702 1.359452 5.716821 9.863428 0.000000 11 C 2.204624 1.319009 5.631356 11.256519 2.085748 12 C 2.431241 3.600223 3.344648 9.973156 3.468412 13 C 3.306409 4.366736 2.962406 9.985089 4.271135 14 C 4.622079 5.864335 2.476476 10.042621 5.717523 15 C 5.742165 6.868057 3.183285 10.375385 6.750399 16 C 4.726274 6.417823 1.301853 8.886862 5.984794 17 C 6.033258 8.042559 2.304955 7.760769 7.351752 18 C 5.232250 7.346778 1.379421 6.863855 6.534440 19 C 8.173215 10.307394 6.484837 1.159361 9.022262 20 C 5.595416 7.824882 2.463134 5.389185 6.814829 21 C 6.471180 8.728866 3.725672 4.831383 7.652911 22 C 7.183330 9.437136 4.870684 3.508400 8.254191 23 C 7.121619 9.322972 5.081259 2.595482 8.092770 24 C 6.330769 8.476991 4.247757 3.511518 7.298135 25 C 5.517783 7.689123 2.868506 4.834465 6.619265 26 C 4.024371 4.287827 4.429091 11.333679 4.617050 27 C 4.372428 4.324795 5.201064 11.518756 4.693335 28 C 5.442130 4.869243 6.552433 12.836615 5.519311 29 C 6.135297 5.351722 7.218101 13.914624 6.206452 30 C 5.893350 5.317969 6.687396 13.771198 6.148732 31 C 4.906102 4.807199 5.354916 12.545104 5.404235 32 H 2.098215 2.150215 6.342844 9.564080 1.080494 33 H 3.232649 2.146600 6.114367 12.199565 3.145692 34 H 3.202230 4.927473 1.966939 8.146782 4.305318 35 H 5.104492 6.116488 3.317562 10.935910 6.145199 36 H 6.901344 8.940207 3.346979 7.715118 8.209224 37 H 6.826923 9.047438 4.063644 5.635277 8.037845 38 H 7.997704 10.237895 5.828311 3.487440 9.038798 39 H 6.603412 8.626172 4.888795 3.493172 7.444706 40 H 5.139349 7.188688 2.523420 5.649301 6.209882 41 H 4.155229 4.372997 4.953631 10.722333 4.479376 42 H 7.073309 6.061258 8.293277 14.919010 7.018105 43 H 6.690728 6.008218 7.443081 14.676162 6.926356 44 H 3.255771 3.979199 4.044534 10.890388 4.123807 45 H 2.502194 4.191026 2.731046 9.126977 3.740114 46 H 5.628961 6.876462 3.004059 9.653206 6.615568 47 H 6.645648 7.868861 3.484524 10.566680 7.719459 48 H 6.080904 6.860941 4.186630 11.334619 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525475 0.000000 13 C 3.335046 1.553699 0.000000 14 C 4.762293 2.551281 1.564316 0.000000 15 C 5.832529 3.921639 2.558874 1.535388 0.000000 16 C 5.436216 2.965922 2.521943 1.506184 2.487806 17 C 7.210444 4.769478 4.812000 3.916855 4.687012 18 C 6.649003 4.352017 4.261483 3.669976 4.361560 19 C 10.301133 8.900628 8.905060 8.915001 9.277657 20 C 7.345706 5.317539 5.269170 4.933198 5.495956 21 C 8.312683 6.334481 6.497549 6.138748 6.788601 22 C 9.181232 7.409105 7.562016 7.335803 7.902923 23 C 9.185239 7.609027 7.601146 7.532385 7.942865 24 C 8.317251 6.786451 6.583932 6.592431 6.877377 25 C 7.354827 5.599152 5.334714 5.232529 5.566721 26 C 3.216464 2.511379 1.526215 2.538028 3.006610 27 C 3.576536 3.563401 2.531939 3.630146 3.686224 28 C 4.216917 4.698324 3.806015 4.781100 4.692889 29 C 4.543111 5.059322 4.349490 5.134536 5.135800 30 C 4.259476 4.380687 3.848676 4.428384 4.669341 31 C 3.604041 3.107273 2.563103 3.124897 3.632422 32 H 3.128629 4.454070 5.201113 6.624738 7.603789 33 H 1.080630 2.860860 3.519071 4.817730 5.829446 34 H 4.300679 2.633966 1.925158 2.514949 3.107313 35 H 4.893988 2.756401 2.167180 1.092588 2.155762 36 H 8.136127 5.727744 5.871007 4.953768 5.687197 37 H 8.550331 6.477457 6.781752 6.302591 7.069207 38 H 10.009020 8.260521 8.517903 8.265964 8.884865 39 H 8.570507 7.253303 6.931603 7.069101 7.214375 40 H 6.821166 5.133854 4.631708 4.609495 4.785484 41 H 3.857946 3.799349 2.721946 3.871895 3.835816 42 H 5.366768 6.103509 5.432286 6.186893 6.105131 43 H 4.927945 5.063777 4.697643 5.102197 5.382969 44 H 2.751299 1.090913 2.188850 2.817123 4.234474 45 H 3.312675 1.090596 2.180959 2.755730 4.191774 46 H 5.994954 4.213043 2.775194 2.167292 1.091779 47 H 6.796045 4.718854 3.511429 2.173522 1.092623 48 H 5.799530 4.243877 2.822650 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736843 6.615141 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229830 0.000000 21 C 4.716973 3.036162 2.503733 3.720638 1.399605 22 C 5.972831 4.412453 3.775678 2.454075 2.420639 23 C 6.317489 5.203860 4.268399 1.436123 2.793710 24 C 5.537285 4.937723 3.764166 2.455449 2.420117 25 C 4.154427 3.755275 2.486270 3.722422 1.399143 26 C 3.866666 6.242886 5.754613 10.281938 6.760442 27 C 4.885346 7.247011 6.567744 10.532141 7.383049 28 C 6.141400 8.539977 7.921680 11.870671 8.765022 29 C 6.585695 8.989285 8.557561 12.909195 9.551824 30 C 5.872036 8.206546 7.956221 12.714933 9.086103 31 C 4.524485 6.840039 6.597478 11.468019 7.751229 32 H 6.774301 7.957610 7.052809 8.817752 7.121531 33 H 5.701594 7.617251 7.188098 11.214172 8.035750 34 H 2.487025 4.230354 3.210628 7.090612 3.800894 35 H 2.119610 4.263431 4.327904 9.794817 5.699088 36 H 3.490989 1.079658 2.207287 6.609301 2.937696 37 H 4.822163 2.755153 2.728327 4.586172 2.159834 38 H 6.860846 5.079867 4.649978 2.672742 3.404138 39 H 6.179313 5.874424 4.633320 2.675158 3.403462 40 H 3.774510 4.019701 2.683993 4.596739 2.149219 41 H 4.908741 7.154317 6.300315 9.778816 6.929020 42 H 7.651474 10.057413 9.635884 13.929385 10.624357 43 H 6.513400 8.760470 8.651382 13.601951 9.856093 44 H 3.364970 5.100245 4.956975 9.801751 6.065862 45 H 2.568498 3.917409 3.500304 8.041193 4.420156 46 H 2.772272 4.813597 4.207722 8.592621 5.106691 47 H 2.698935 4.504274 4.415923 9.460091 5.607691 48 H 3.440137 5.718225 5.414470 10.252811 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013339 9.053799 9.017386 7.926569 6.721319 27 C 8.694434 9.601438 9.366925 8.164335 7.084961 28 C 10.077662 10.985424 10.729323 9.507208 8.451359 29 C 10.826236 11.833648 11.705055 10.538860 9.401735 30 C 10.295042 11.402333 11.435770 10.363497 9.137746 31 C 8.936951 10.068070 10.160371 9.137833 7.880400 32 H 7.866672 8.298146 8.033198 7.295566 6.810009 33 H 9.035090 9.989339 10.047220 9.157431 8.112820 34 H 5.114267 5.997740 5.838537 4.730276 3.554182 35 H 6.792630 8.061671 8.388937 7.537092 6.164097 36 H 2.942395 4.260637 5.270328 5.276465 4.277078 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155238 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148197 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259327 9.051466 8.684887 7.429751 6.452043 42 H 11.904658 12.901157 12.745074 11.559518 10.443936 43 H 11.017392 12.176835 12.294177 11.268721 10.010361 44 H 7.000587 8.155014 8.480618 7.728983 6.503516 45 H 5.335906 6.428333 6.731733 6.032354 4.856138 46 H 6.466303 7.451890 7.321324 6.158938 4.928231 47 H 6.815235 7.969930 8.110024 7.133845 5.818989 48 H 7.846044 8.947725 8.940575 7.825812 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442392 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393474 1.384085 32 H 5.593587 5.534397 6.330533 7.105657 7.152884 33 H 3.019761 3.469936 3.845107 3.858301 3.447572 34 H 3.197827 3.606701 4.991608 5.875736 5.636249 35 H 2.754179 4.036322 4.995203 5.050251 4.094285 36 H 7.295971 8.321789 9.609459 10.027793 9.200214 37 H 8.305070 9.126356 10.494369 11.127884 10.472522 38 H 10.023839 10.615971 12.000500 12.818271 12.341287 39 H 8.158860 8.213235 9.504302 10.629257 10.594881 40 H 5.918610 6.168116 7.513244 8.512975 8.339954 41 H 2.144864 1.081634 2.146939 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163147 43 H 3.409241 3.869080 3.379066 2.163223 1.083492 44 H 2.740173 3.975951 4.909016 4.966060 4.040682 45 H 3.460737 4.470279 5.690250 6.117326 5.424879 46 H 3.333226 3.681702 4.778963 5.486077 5.257830 47 H 4.013775 4.746846 5.674710 6.000380 5.437282 48 H 2.671085 3.207104 3.963377 4.282207 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445937 0.000000 33 H 2.996480 4.159736 0.000000 34 H 4.437080 4.940129 4.869701 0.000000 35 H 2.818415 7.125875 4.747598 3.513630 0.000000 36 H 7.836493 8.765713 8.550636 5.269029 5.208829 37 H 9.093235 8.317885 9.210061 5.642269 6.802839 38 H 10.992920 9.038499 10.823486 7.017098 8.929198 39 H 9.444482 7.353242 9.433119 5.014702 8.076481 40 H 7.139851 6.469274 7.535024 2.781761 5.624276 41 H 3.366510 5.177444 4.032912 3.162780 4.519459 42 H 3.386875 7.870700 4.620447 6.928485 6.058369 43 H 2.134826 7.948910 3.989409 6.558165 4.566273 44 H 2.807674 5.157418 2.724691 3.622865 2.577276 45 H 4.108356 4.585922 3.808689 2.526603 3.065604 46 H 4.264102 7.361919 6.146332 2.675823 3.060784 47 H 4.441081 8.569702 6.762598 3.924973 2.517524 48 H 3.087275 7.838013 5.632231 3.766525 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338923 0.000000 38 H 4.728215 2.460337 0.000000 39 H 6.286955 4.955021 4.298849 0.000000 40 H 4.741853 4.295192 4.955271 2.475048 0.000000 41 H 8.230027 8.803055 10.088273 7.376111 5.490760 42 H 11.091920 12.211037 13.890090 11.609670 9.535649 43 H 9.704483 11.110616 13.083692 11.552945 9.254540 44 H 5.990888 6.998238 8.950612 8.256217 6.085199 45 H 4.823624 5.433667 7.239525 6.611060 4.565650 46 H 5.825026 6.905020 8.480401 6.379156 4.037517 47 H 5.396781 7.009161 8.906363 7.543282 5.144462 48 H 6.716268 8.127397 9.939377 8.087546 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457458 5.962408 4.521242 0.000000 45 H 4.539035 7.172130 6.078900 1.773605 0.000000 46 H 3.520142 6.447669 6.092956 4.761691 4.400305 47 H 4.914597 6.921817 6.018961 4.921173 4.846922 48 H 3.562700 5.185051 4.589842 4.430091 4.751000 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5984167341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5559667968 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000037 0.000009 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3101 757. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000077 0.000000205 0.000000106 2 9 -0.000000153 0.000000864 0.000000599 3 9 0.000000042 0.000000972 -0.000000007 4 8 -0.000000248 -0.000000121 -0.000000262 5 7 0.000001295 -0.000000228 0.000001149 6 7 -0.000000353 0.000000336 -0.000000033 7 7 0.000001378 0.000000782 0.000001198 8 7 -0.000000527 -0.000000302 -0.000000272 9 7 -0.000000037 -0.000001566 -0.000001310 10 6 0.000000208 -0.000001329 0.000000214 11 6 -0.000000731 -0.000000868 0.000000670 12 6 0.000000052 0.000000182 0.000000525 13 6 -0.000000082 0.000000646 0.000000305 14 6 0.000000148 0.000000467 -0.000000213 15 6 0.000000048 0.000000829 -0.000000089 16 6 0.000000667 0.000000252 0.000000162 17 6 0.000000245 -0.000000348 -0.000000502 18 6 0.000000140 0.000000054 -0.000000121 19 6 -0.000000192 -0.000001933 -0.000000593 20 6 -0.000000235 -0.000000794 -0.000000712 21 6 -0.000000144 -0.000000955 -0.000000252 22 6 0.000000003 -0.000001236 -0.000000704 23 6 -0.000000143 -0.000001371 -0.000001047 24 6 -0.000000147 -0.000000855 -0.000000601 25 6 -0.000000190 -0.000000581 -0.000000680 26 6 -0.000000136 0.000000189 0.000000506 27 6 0.000000009 0.000000572 -0.000000138 28 6 -0.000000556 0.000000787 0.000000491 29 6 0.000000180 0.000001166 0.000000391 30 6 0.000000113 0.000001268 0.000000319 31 6 0.000000445 0.000000537 0.000000697 32 1 0.000000475 -0.000000510 0.000000446 33 1 0.000000297 0.000000665 0.000000771 34 1 -0.000000260 0.000000013 -0.000000100 35 1 -0.000000238 0.000000883 0.000000167 36 1 -0.000000214 -0.000000447 -0.000000051 37 1 0.000000051 -0.000000925 -0.000000262 38 1 -0.000000063 -0.000001397 -0.000000560 39 1 -0.000000337 -0.000000979 -0.000001031 40 1 -0.000000255 -0.000000519 -0.000000613 41 1 -0.000000062 0.000000577 -0.000000100 42 1 -0.000000112 0.000001418 0.000000613 43 1 0.000000067 0.000001360 0.000000712 44 1 0.000000591 0.000000149 0.000000870 45 1 0.000000470 0.000000063 0.000000125 46 1 -0.000000474 0.000000617 -0.000000359 47 1 -0.000000602 0.000000552 -0.000000213 48 1 -0.000000355 0.000000858 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000949 RMS 0.000000202 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 DE= -7.19D-11 DEPred=-1.39D-10 R= 5.17D-01 Trust test= 5.17D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00027 0.00193 0.00316 0.00445 Eigenvalues --- 0.00600 0.00661 0.00741 0.01045 0.01084 Eigenvalues --- 0.01354 0.01619 0.01746 0.01821 0.01881 Eigenvalues --- 0.02003 0.02076 0.02131 0.02136 0.02157 Eigenvalues --- 0.02171 0.02175 0.02200 0.02243 0.02263 Eigenvalues --- 0.02286 0.02404 0.02464 0.02609 0.02766 Eigenvalues --- 0.02946 0.03329 0.03942 0.04087 0.04608 Eigenvalues --- 0.04958 0.05032 0.05322 0.05352 0.05599 Eigenvalues --- 0.05627 0.05852 0.06678 0.06850 0.07311 Eigenvalues --- 0.07647 0.08038 0.08174 0.09143 0.09854 Eigenvalues --- 0.11288 0.11509 0.12634 0.13023 0.13775 Eigenvalues --- 0.14641 0.14986 0.15266 0.15590 0.15725 Eigenvalues --- 0.15736 0.15879 0.15967 0.16039 0.16106 Eigenvalues --- 0.16888 0.17424 0.18405 0.18979 0.19765 Eigenvalues --- 0.20465 0.21039 0.21618 0.21667 0.22362 Eigenvalues --- 0.22453 0.22516 0.22733 0.24037 0.24232 Eigenvalues --- 0.24466 0.24967 0.25190 0.26201 0.27184 Eigenvalues --- 0.28026 0.28480 0.29844 0.30114 0.30700 Eigenvalues --- 0.31548 0.32636 0.32936 0.33423 0.34041 Eigenvalues --- 0.34229 0.34481 0.34546 0.34807 0.35007 Eigenvalues --- 0.35102 0.35377 0.35467 0.35589 0.35630 Eigenvalues --- 0.35645 0.35859 0.36204 0.36622 0.37372 Eigenvalues --- 0.37637 0.37989 0.39400 0.41005 0.41527 Eigenvalues --- 0.41829 0.42375 0.43016 0.43504 0.44818 Eigenvalues --- 0.46091 0.46298 0.46866 0.47508 0.48359 Eigenvalues --- 0.48633 0.48954 0.49692 0.50502 0.50811 Eigenvalues --- 0.52465 0.53217 0.54051 0.55291 0.59403 Eigenvalues --- 0.63679 0.66974 1.24189 Eigenvalue 1 is 1.96D-11 Eigenvector: D71 D6 D74 D4 D73 1 0.23963 -0.18353 -0.17835 -0.16716 -0.16340 D7 D112 D54 D111 D5 1 -0.15623 -0.15215 -0.14835 -0.14650 -0.14458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 134 133 132 131 130 RFO step: Lambda=-2.58613176D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06741 0.04405 0.04811 0.17774 0.66270 Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A13 2.14404 0.00000 0.00000 0.00001 0.00001 2.14405 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90603 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 -0.00001 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00001 0.00001 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00001 0.00001 1.94220 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 -0.00001 -0.00001 1.88480 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88923 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00001 0.00001 1.92805 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 -0.00001 -0.00001 2.09870 A53 2.07748 0.00000 0.00000 0.00001 0.00001 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 -0.00001 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 -0.00001 -0.00001 2.09239 A58 2.09503 0.00000 0.00000 0.00001 0.00001 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 -0.00001 -0.00001 2.10034 A63 2.10586 0.00000 0.00000 -0.00001 -0.00001 2.10585 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00001 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00001 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12020 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 0.00001 0.00001 3.14011 A85 3.14382 0.00000 -0.00001 0.00000 -0.00001 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12913 0.00000 0.00000 0.00002 0.00002 3.12914 D3 0.00839 0.00000 0.00000 0.00000 0.00001 0.00840 D4 -3.11024 0.00000 0.00000 0.00001 0.00002 -3.11023 D5 1.21051 0.00000 0.00000 -0.00001 -0.00001 1.21050 D6 -0.90691 0.00000 0.00000 -0.00001 -0.00001 -0.90692 D7 -3.00543 0.00000 0.00000 -0.00001 -0.00001 -3.00544 D8 0.00667 0.00000 0.00000 0.00001 0.00000 0.00668 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00845 D11 3.13698 0.00000 0.00000 -0.00001 -0.00001 3.13697 D12 -3.07602 0.00000 0.00000 0.00000 0.00000 -3.07601 D13 0.06940 0.00000 0.00000 0.00000 0.00000 0.06940 D14 -1.60701 0.00000 0.00000 0.00000 0.00000 -1.60701 D15 2.53410 0.00000 0.00000 0.00000 0.00000 2.53410 D16 0.48831 0.00000 0.00000 -0.00001 -0.00001 0.48830 D17 1.45346 0.00000 0.00000 -0.00001 -0.00001 1.45345 D18 -0.68861 0.00000 0.00000 -0.00001 -0.00001 -0.68862 D19 -2.73441 0.00000 0.00000 -0.00001 -0.00001 -2.73442 D20 -0.00301 0.00000 0.00000 -0.00001 0.00000 -0.00302 D21 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D22 -0.00181 0.00000 0.00000 0.00001 0.00000 -0.00181 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13647 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13954 0.00000 0.00000 0.00001 0.00000 -3.13954 D26 -0.00732 0.00000 0.00000 -0.00001 -0.00001 -0.00733 D27 -3.13697 0.00000 0.00000 -0.00002 -0.00002 -3.13699 D28 0.01421 0.00000 0.00000 0.00001 0.00001 0.01422 D29 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.92559 0.00000 0.00001 -0.00002 -0.00001 0.92558 D31 3.05052 0.00000 0.00001 -0.00002 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2.03798 0.00000 -0.00001 0.00001 -0.00001 2.03798 D51 -1.06740 0.00000 -0.00001 0.00000 -0.00001 -1.06741 D52 -2.13560 0.00000 -0.00001 0.00000 -0.00001 -2.13561 D53 1.04220 0.00000 -0.00001 0.00000 -0.00001 1.04219 D54 1.00220 0.00000 -0.00001 0.00004 0.00003 1.00223 D55 3.10026 0.00000 -0.00001 0.00004 0.00003 3.10029 D56 -1.08981 0.00000 -0.00001 0.00004 0.00003 -1.08978 D57 -1.13641 0.00000 -0.00001 0.00003 0.00002 -1.13639 D58 0.96164 0.00000 -0.00001 0.00003 0.00002 0.96166 D59 3.05476 0.00000 -0.00001 0.00003 0.00002 3.05478 D60 3.07977 0.00000 -0.00001 0.00003 0.00002 3.07979 D61 -1.10536 0.00000 -0.00001 0.00002 0.00002 -1.10535 D62 0.98776 0.00000 -0.00001 0.00003 0.00002 0.98777 D63 2.36329 0.00000 0.00000 0.00001 0.00001 2.36330 D64 -0.79130 0.00000 0.00000 0.00003 0.00002 -0.79128 D65 -1.77246 0.00000 0.00000 0.00002 0.00002 -1.77244 D66 1.35613 0.00000 -0.00001 0.00004 0.00003 1.35616 D67 0.30342 0.00000 0.00000 0.00002 0.00002 0.30344 D68 -2.85117 0.00000 0.00000 0.00004 0.00004 -2.85113 D69 -0.01439 0.00000 0.00000 -0.00001 -0.00001 -0.01440 D70 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D71 3.10202 0.00000 0.00000 -0.00002 -0.00002 3.10199 D72 -0.02701 0.00000 0.00000 -0.00001 -0.00001 -0.02702 D73 2.82943 0.00000 0.00000 0.00000 0.00000 2.82943 D74 -0.31145 0.00000 0.00000 0.00000 0.00000 -0.31145 D75 -0.32530 0.00000 0.00000 -0.00001 -0.00001 -0.32532 D76 2.81700 0.00000 0.00000 0.00000 -0.00001 2.81699 D77 3.12944 0.00000 0.00000 -0.00001 -0.00001 3.12942 D78 -0.03279 0.00000 0.00000 -0.00001 -0.00001 -0.03279 D79 -0.01286 0.00000 0.00000 -0.00002 -0.00002 -0.01288 D80 3.10810 0.00000 0.00000 -0.00001 -0.00001 3.10809 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00002 0.00002 0.00340 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00927 D84 -3.13751 0.00000 0.00000 0.00002 0.00002 -3.13749 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13869 0.00000 0.00000 0.00001 0.00001 3.13870 D87 -3.11393 0.00000 0.00000 0.00001 0.00001 -3.11392 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 -0.00001 -0.00002 3.14009 D90 0.00201 0.00000 0.00000 0.00000 0.00001 0.00202 D91 0.00865 0.00000 0.00000 -0.00001 -0.00001 0.00864 D92 -3.12945 0.00000 0.00000 0.00001 0.00001 -3.12943 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 -0.00001 0.00000 0.00018 D95 -0.00556 0.00000 0.00000 -0.00002 -0.00002 -0.00558 D96 3.13828 0.00000 0.00000 -0.00002 -0.00002 3.13825 D97 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00014 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13654 D99 3.13919 0.00000 0.00000 0.00002 0.00002 3.13921 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 -0.00001 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 -0.00001 -0.00001 0.02492 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 -0.00001 -0.00001 3.13224 D105 -0.02620 0.00000 0.00000 0.00002 0.00001 -0.02618 D106 3.10459 0.00000 0.00000 0.00001 0.00001 3.10459 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 -0.00001 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00001 0.00124 D121 3.13231 0.00000 0.00000 -0.00001 -0.00002 3.13230 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00871 D124 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.823251D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988513 7.925136 6.666741 2 9 0 -2.032090 10.800177 2.837395 3 9 0 2.387618 9.510153 -0.021476 4 8 0 1.075906 8.398675 4.442585 5 7 0 1.120333 11.153787 5.092972 6 7 0 2.125763 10.890895 5.957559 7 7 0 2.739776 12.499623 4.489705 8 7 0 -0.505164 7.357789 6.483455 9 7 0 3.779322 4.284846 11.994659 10 6 0 3.068371 11.722495 5.555633 11 6 0 1.508252 12.107723 4.225978 12 6 0 -0.107264 10.392666 5.135207 13 6 0 -0.066063 9.168008 4.179953 14 6 0 -1.360506 8.308919 4.362916 15 6 0 -1.357706 7.090943 3.428067 16 6 0 -1.491124 7.853058 5.792508 17 6 0 -2.205358 7.240698 8.035368 18 6 0 -0.886382 7.012512 7.763397 19 6 0 2.993020 4.750058 11.280924 20 6 0 0.113085 6.438035 8.683192 21 6 0 -0.104019 6.415787 10.065680 22 6 0 0.834638 5.860899 10.920550 23 6 0 2.016621 5.324496 10.398245 24 6 0 2.249173 5.351264 9.019397 25 6 0 1.301641 5.904944 8.172551 26 6 0 0.048610 9.657476 2.738914 27 6 0 1.174541 9.344560 1.979851 28 6 0 1.292209 9.826379 0.686049 29 6 0 0.322360 10.622789 0.099416 30 6 0 -0.806486 10.941951 0.845708 31 6 0 -0.921989 10.458238 2.137364 32 1 0 4.026170 11.775131 6.052948 33 1 0 0.868732 12.478465 3.437734 34 1 0 0.945595 7.984796 5.312554 35 1 0 -2.220458 8.939512 4.125034 36 1 0 -2.753203 7.027901 8.941041 37 1 0 -1.004617 6.851826 10.484412 38 1 0 0.662285 5.848888 11.990674 39 1 0 3.167301 4.937676 8.618035 40 1 0 1.476158 5.923258 7.103260 41 1 0 1.956070 8.733258 2.410494 42 1 0 0.450886 10.983019 -0.913986 43 1 0 -1.597002 11.561131 0.438694 44 1 0 -0.943546 11.046098 4.882720 45 1 0 -0.223682 10.055638 6.165867 46 1 0 -0.469898 6.482125 3.610054 47 1 0 -2.246639 6.478291 3.596248 48 1 0 -1.352089 7.411015 2.383715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726242 5.419513 0.000000 4 O 4.657318 4.243051 4.783702 0.000000 5 N 5.457431 3.892357 5.519521 2.831188 0.000000 6 N 5.954367 5.199173 6.141976 3.099759 1.351855 7 N 7.647138 5.328129 5.423255 4.425886 2.190388 8 N 2.553918 5.241687 7.437404 2.783591 4.357211 9 N 9.351044 12.652175 13.176804 9.014759 10.093853 10 C 7.234662 5.852708 6.038379 4.031944 2.081426 11 C 6.608498 4.021425 5.055839 3.740438 1.346162 12 C 4.090953 3.025056 5.796088 2.419838 1.445021 13 C 4.033554 2.886468 4.877460 1.401764 2.486858 14 C 2.846982 2.997433 5.891884 2.439366 3.844583 15 C 3.720809 3.816032 5.637320 2.943107 5.041755 16 C 1.735411 4.208425 7.182827 2.951209 4.266600 17 C 1.718990 6.302288 9.547701 5.001570 5.918631 18 C 2.540569 6.318587 8.806902 4.098758 5.320549 19 C 8.194543 11.539014 12.278813 7.984398 9.099750 20 C 3.987161 7.602855 9.506979 4.770103 6.011867 21 C 4.706509 8.671126 10.841313 6.078097 6.976783 22 C 6.080498 9.897070 11.638588 6.961505 7.877624 23 C 6.763048 10.175539 11.235121 6.767969 7.932836 24 C 6.292309 9.286388 9.952532 5.622319 7.096504 25 C 4.975346 7.971259 9.017703 4.492472 6.088271 26 C 5.258606 2.375873 3.621107 2.354232 2.988165 27 C 6.427497 3.624456 2.346121 2.639978 3.601078 28 C 7.596577 4.077688 1.341831 4.024511 4.605706 29 C 7.833836 3.615443 2.349013 4.937371 5.084715 30 C 6.909909 2.342866 3.606155 4.790530 4.668701 31 C 5.585909 1.356204 4.063613 3.680683 3.659302 32 H 8.025271 6.927686 6.686823 4.764219 3.122740 33 H 6.785104 3.404678 4.804583 4.206820 2.134921 34 H 4.161081 4.787420 5.732191 0.972175 3.181392 35 H 2.842383 2.270588 6.225234 3.355497 4.123204 36 H 2.456185 7.211420 10.626209 6.064422 6.843600 37 H 4.434236 8.667298 11.355512 6.574572 7.217334 38 H 6.781106 10.749764 12.675700 7.977853 8.713785 39 H 7.115231 9.737473 9.805947 5.812644 7.433450 40 H 4.912367 7.368157 8.028601 3.656102 5.614829 41 H 6.574010 4.512185 2.589261 2.239649 3.708518 42 H 8.868344 4.502383 2.591686 5.980161 6.046558 43 H 7.344748 2.553843 4.505048 5.759922 5.404826 44 H 4.135822 2.329970 6.124289 3.358684 2.077354 45 H 3.526217 3.860493 6.737926 2.721058 2.040444 46 H 4.215333 4.656502 5.524705 2.599188 5.152893 47 H 3.474431 4.393243 6.614866 3.929818 5.952895 48 H 4.613731 3.486351 4.916985 3.333103 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262656 0.000000 8 N 4.436348 6.398682 0.000000 9 N 9.100589 11.175310 7.627134 0.000000 10 C 1.319702 1.359450 5.716788 9.863322 0.000000 11 C 2.204623 1.319011 5.631333 11.256446 2.085751 12 C 2.431235 3.600219 3.344633 9.973119 3.468409 13 C 3.306407 4.366731 2.962402 9.985084 4.271133 14 C 4.622073 5.864332 2.476478 10.042634 5.717519 15 C 5.742171 6.868061 3.183305 10.375439 6.750406 16 C 4.726264 6.417817 1.301851 8.886868 5.984785 17 C 6.033228 8.042535 2.304952 7.760763 7.351722 18 C 5.232200 7.346732 1.379418 6.863857 6.534388 19 C 8.173140 10.307305 6.484848 1.159358 9.022167 20 C 5.595347 7.824812 2.463133 5.389187 6.814753 21 C 6.471103 8.728787 3.725670 4.831378 7.652825 22 C 7.183254 9.437053 4.870684 3.508392 8.254102 23 C 7.121544 9.322888 5.081266 2.595482 8.092679 24 C 6.330686 8.476900 4.247766 3.511523 7.298036 25 C 5.517706 7.689043 2.868510 4.834473 6.619177 26 C 4.024371 4.287826 4.429087 11.333675 4.617052 27 C 4.372429 4.324784 5.201069 11.518767 4.693335 28 C 5.442134 4.869239 6.552435 12.836627 5.519317 29 C 6.135306 5.351733 7.218101 13.914630 6.206468 30 C 5.893362 5.317993 6.687391 13.771195 6.148754 31 C 4.906106 4.807212 5.354907 12.545093 5.404247 32 H 2.098218 2.150215 6.342810 9.563955 1.080496 33 H 3.232650 2.146601 6.114355 12.199504 3.145696 34 H 3.202223 4.927457 1.966939 8.146789 4.305305 35 H 5.104477 6.116478 3.317564 10.935917 6.145187 36 H 6.901319 8.940188 3.346974 7.715103 8.209198 37 H 6.826841 9.047354 4.063633 5.635273 8.037755 38 H 7.997629 10.237811 5.828309 3.487429 9.038709 39 H 6.603313 8.626061 4.888801 3.493186 7.444585 40 H 5.139264 7.188601 2.523425 5.649314 6.209786 41 H 4.155221 4.372965 4.953646 10.722353 4.479358 42 H 7.073318 6.061269 8.293277 14.919019 7.018121 43 H 6.690745 6.008253 7.443072 14.676154 6.926385 44 H 3.255768 3.979203 4.044521 10.890348 4.123809 45 H 2.502187 4.191022 2.731022 9.126932 3.740108 46 H 5.628986 6.876488 3.004074 9.653264 6.615595 47 H 6.645658 7.868866 3.484569 10.566774 7.719469 48 H 6.080903 6.860940 4.186643 11.334662 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335043 1.553704 0.000000 14 C 4.762293 2.551284 1.564318 0.000000 15 C 5.832534 3.921646 2.558881 1.535388 0.000000 16 C 5.436216 2.965927 2.521949 1.506188 2.487811 17 C 7.210429 4.769469 4.811999 3.916857 4.687021 18 C 6.648968 4.351993 4.261474 3.669977 4.361581 19 C 10.301069 8.900596 8.905058 8.915016 9.277711 20 C 7.345652 5.317504 5.269156 4.933200 5.495986 21 C 8.312621 6.334440 6.497533 6.138747 6.788628 22 C 9.181169 7.409068 7.562003 7.335804 7.902955 23 C 9.185177 7.608994 7.601139 7.532394 7.942909 24 C 8.317184 6.786417 6.583925 6.592443 6.877429 25 C 7.354767 5.599118 5.334702 5.232537 5.566764 26 C 3.216461 2.511378 1.526211 2.538030 3.006617 27 C 3.576523 3.563400 2.531940 3.630154 3.686244 28 C 4.216907 4.698320 3.806011 4.781102 4.692901 29 C 4.543114 5.059321 4.349488 5.134537 5.135804 30 C 4.259491 4.380689 3.848674 4.428380 4.669334 31 C 3.604051 3.107272 2.563098 3.124892 3.632415 32 H 3.128633 4.454069 5.201113 6.624735 7.603798 33 H 1.080631 2.860864 3.519071 4.817736 5.829453 34 H 4.300669 2.633970 1.925157 2.514950 3.107325 35 H 4.893979 2.756392 2.167174 1.092590 2.155762 36 H 8.136118 5.727741 5.871009 4.953770 5.687203 37 H 8.550261 6.477406 6.781725 6.302578 7.069219 38 H 10.008955 8.260481 8.517888 8.265961 8.884892 39 H 8.570424 7.253259 6.931589 7.069112 7.214431 40 H 6.821098 5.133815 4.631692 4.609503 4.785532 41 H 3.857918 3.799348 2.721951 3.871911 3.835853 42 H 5.366769 6.103506 5.432284 6.186893 6.105135 43 H 4.927970 5.063780 4.697641 5.102189 5.382954 44 H 2.751303 1.090913 2.188854 2.817126 4.234477 45 H 3.312675 1.090596 2.180960 2.755726 4.191775 46 H 5.994980 4.213066 2.775218 2.167293 1.091779 47 H 6.796048 4.718862 3.511439 2.173526 1.092625 48 H 5.799530 4.243883 2.822651 2.173371 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226350 1.365920 0.000000 19 C 7.736851 6.615138 5.704511 0.000000 20 C 3.596086 2.537543 1.474781 4.229835 0.000000 21 C 4.716970 3.036160 2.503733 3.720635 1.399608 22 C 5.972829 4.412449 3.775677 2.454068 2.420640 23 C 6.317493 5.203857 4.268401 1.436125 2.793712 24 C 5.537292 4.937724 3.764171 2.455456 2.420119 25 C 4.154431 3.755277 2.486274 3.722432 1.399145 26 C 3.866670 6.242884 5.754604 10.281937 6.760428 27 C 4.885356 7.247016 6.567744 10.532154 7.383045 28 C 6.141406 8.539977 7.921677 11.870685 8.765016 29 C 6.585699 8.989285 8.557556 12.909203 9.551816 30 C 5.872037 8.206542 7.956211 12.714933 9.086090 31 C 4.524484 6.840033 6.597465 11.468012 7.751211 32 H 6.774291 7.957576 7.052754 8.817640 7.121447 33 H 5.701603 7.617249 7.188076 11.214121 8.035710 34 H 2.487029 4.230355 3.210624 7.090621 3.800887 35 H 2.119618 4.263439 4.327906 9.794827 5.699089 36 H 3.490987 1.079658 2.207284 6.609288 2.937692 37 H 4.822149 2.755144 2.728319 4.586170 2.159832 38 H 6.860840 5.079858 4.649974 2.672732 3.404137 39 H 6.179319 5.874426 4.633324 2.675173 3.403463 40 H 3.774515 4.019706 2.683999 4.596754 2.149221 41 H 4.908760 7.154330 6.300323 9.778838 6.929025 42 H 7.651478 10.057412 9.635880 13.929395 10.624350 43 H 6.513396 8.760462 8.651369 13.601947 9.856077 44 H 3.364975 5.100238 4.956953 9.801718 6.065830 45 H 2.568494 3.917392 3.500270 8.041153 4.420111 46 H 2.772267 4.813591 4.207734 8.592677 5.106715 47 H 2.698953 4.504304 4.415974 9.460182 5.607755 48 H 3.440145 5.718239 5.414486 10.252852 6.540400 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408035 1.399148 0.000000 24 C 2.786652 2.423844 1.398578 0.000000 25 C 2.412629 2.787746 2.408698 1.386190 0.000000 26 C 8.013322 9.053784 9.017379 7.926562 6.721309 27 C 8.694427 9.601434 9.366930 8.164340 7.084960 28 C 10.077652 10.985418 10.729327 9.507214 8.451359 29 C 10.826222 11.833638 11.705055 10.538863 9.401733 30 C 10.295023 11.402317 11.435764 10.363494 9.137739 31 C 8.936927 10.068050 10.160358 9.137824 7.880387 32 H 7.866578 8.298046 8.033093 7.295451 6.809910 33 H 9.035042 9.989288 10.047170 9.157378 8.112773 34 H 5.114263 5.997739 5.838539 4.730273 3.554172 35 H 6.792626 8.061669 8.388942 7.537102 6.164105 36 H 2.942391 4.260628 5.270318 5.276458 4.277075 37 H 1.084686 2.134247 3.386449 3.871060 3.400017 38 H 2.148069 1.083981 2.155236 3.405045 3.871689 39 H 3.870662 3.405178 2.154726 1.084023 2.148197 40 H 3.393446 3.871323 3.392277 2.143901 1.083594 41 H 8.259329 9.051471 8.684900 7.429764 6.452050 42 H 11.904645 12.901148 12.745076 11.559523 10.443935 43 H 11.017368 12.176815 12.294167 11.268716 10.010351 44 H 7.000547 8.154975 8.480585 7.728951 6.503485 45 H 5.335857 6.428288 6.731692 6.032310 4.856094 46 H 6.466326 7.451918 7.321367 6.158991 4.928272 47 H 6.815297 7.969997 8.110104 7.133937 5.819070 48 H 7.846065 8.947748 8.940607 7.825850 6.543788 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406102 1.385611 0.000000 29 C 2.823778 2.428192 1.385285 0.000000 30 C 2.442396 2.786109 2.382124 1.390364 0.000000 31 C 1.394684 2.379186 2.721808 2.393474 1.384086 32 H 5.593592 5.534400 6.330544 7.105677 7.152909 33 H 3.019757 3.469914 3.845084 3.858293 3.447584 34 H 3.197821 3.606700 4.991605 5.875733 5.636246 35 H 2.754173 4.036322 4.995196 5.050243 4.094271 36 H 7.295971 8.321794 9.609461 10.027794 9.200213 37 H 8.305040 9.126337 10.494346 11.127857 10.472488 38 H 10.023821 10.615965 12.000491 12.818257 12.341266 39 H 8.158848 8.213233 9.504303 10.629255 10.594874 40 H 5.918597 6.168112 7.513240 8.512971 8.339946 41 H 2.144864 1.081634 2.146936 3.403001 3.867634 42 H 3.906734 3.403309 2.146102 1.083174 2.163144 43 H 3.409245 3.869082 3.379067 2.163226 1.083494 44 H 2.740173 3.975949 4.909009 4.966056 4.040681 45 H 3.460734 4.470278 5.690245 6.117324 5.424879 46 H 3.333255 3.681749 4.779002 5.486106 5.257846 47 H 4.013777 4.746863 5.674716 6.000372 5.437258 48 H 2.671088 3.207112 3.963379 4.282208 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445951 0.000000 33 H 2.996492 4.159740 0.000000 34 H 4.437073 4.940117 4.869694 0.000000 35 H 2.818401 7.125865 4.747596 3.513628 0.000000 36 H 7.836490 8.765682 8.550641 5.269030 5.208839 37 H 9.093198 8.317790 9.210005 5.642257 6.802823 38 H 10.992895 9.038400 10.823433 7.017097 8.929191 39 H 9.444468 7.353102 9.433050 5.014690 8.076490 40 H 7.139837 6.469168 7.534971 2.781737 5.624285 41 H 3.366509 5.177429 4.032877 3.162785 4.519467 42 H 3.386874 7.870722 4.620435 6.928483 6.058359 43 H 2.134829 7.948944 3.989435 6.558161 4.566255 44 H 2.807672 5.157421 2.724704 3.622869 2.577266 45 H 4.108352 4.585918 3.808697 2.526605 3.065592 46 H 4.264115 7.361947 6.146358 2.675845 3.060786 47 H 4.441061 8.569716 6.762600 3.925000 2.517521 48 H 3.087271 7.838013 5.632234 3.766521 2.474381 36 37 38 39 40 36 H 0.000000 37 H 2.338920 0.000000 38 H 4.728201 2.460340 0.000000 39 H 6.286949 4.955021 4.298849 0.000000 40 H 4.741853 4.295192 4.955274 2.475051 0.000000 41 H 8.230039 8.803046 10.088276 7.376116 5.490762 42 H 11.091920 12.211008 13.890076 11.609672 9.535648 43 H 9.704477 11.110577 13.083667 11.552937 9.254531 44 H 5.990888 6.998186 8.950570 8.256177 6.085167 45 H 4.823615 5.433609 7.239479 6.611007 4.565602 46 H 5.825013 6.905027 8.480425 6.379217 4.037567 47 H 5.396804 7.009205 8.906423 7.543380 5.144551 48 H 6.716280 8.127406 9.939396 8.087585 5.699693 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950675 2.521468 0.000000 44 H 4.457455 5.962400 4.521242 0.000000 45 H 4.539034 7.172126 6.078900 1.773607 0.000000 46 H 3.520209 6.447699 6.092962 4.761709 4.400317 47 H 4.914637 6.921808 6.018923 4.921172 4.846928 48 H 3.562719 5.185052 4.589832 4.430098 4.751000 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773416 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329306 0.0729436 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5997809724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5573310263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000045 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000499 -0.000000349 0.000000791 2 9 0.000001292 -0.000000184 -0.000000653 3 9 0.000001151 0.000000365 -0.000000626 4 8 0.000000183 0.000000432 0.000000947 5 7 -0.000003248 -0.000001857 -0.000000155 6 7 0.000001012 -0.000000464 0.000002782 7 7 0.000000499 0.000002028 -0.000000360 8 7 0.000002356 0.000000555 -0.000001388 9 7 0.000003503 -0.000004253 0.000002694 10 6 0.000001849 -0.000000875 -0.000000173 11 6 0.000002820 0.000000619 0.000000563 12 6 0.000000275 -0.000002183 0.000000284 13 6 -0.000000113 -0.000000249 0.000001927 14 6 -0.000001389 0.000001759 -0.000000689 15 6 -0.000000141 -0.000000540 0.000000450 16 6 -0.000000554 0.000002534 -0.000003155 17 6 -0.000000680 -0.000000051 -0.000000471 18 6 -0.000000218 -0.000002180 0.000001128 19 6 -0.000003835 0.000000812 -0.000006514 20 6 0.000001145 -0.000000924 0.000000181 21 6 -0.000000624 -0.000001657 -0.000003487 22 6 -0.000003485 0.000000483 0.000001380 23 6 0.000002377 -0.000001498 -0.000000117 24 6 -0.000000473 -0.000000833 -0.000005336 25 6 0.000000029 0.000000278 0.000002688 26 6 -0.000001942 0.000001064 -0.000001171 27 6 -0.000000282 0.000000145 0.000002020 28 6 0.000001149 0.000001480 -0.000001099 29 6 -0.000002866 0.000001894 0.000000784 30 6 -0.000000065 0.000001020 0.000001863 31 6 -0.000001037 0.000002371 0.000000042 32 1 -0.000000898 -0.000000735 -0.000000012 33 1 0.000000388 0.000000136 0.000001639 34 1 -0.000000154 0.000000171 -0.000000122 35 1 0.000000109 -0.000000644 0.000001259 36 1 -0.000000443 0.000000104 0.000000187 37 1 0.000000327 -0.000001268 0.000000476 38 1 0.000000207 -0.000001467 -0.000000381 39 1 -0.000001118 -0.000001422 -0.000000164 40 1 -0.000000163 -0.000001315 0.000000320 41 1 -0.000000172 0.000000073 -0.000000113 42 1 0.000000374 0.000001091 0.000000049 43 1 0.000001046 0.000000990 0.000001148 44 1 0.000001158 0.000000016 0.000000845 45 1 0.000000462 0.000000565 0.000000066 46 1 -0.000000104 0.000000627 -0.000000095 47 1 0.000000253 0.000001469 0.000000138 48 1 -0.000000458 0.000001867 -0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006514 RMS 0.000001520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005804 RMS 0.000000814 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 DE= 2.70D-10 DEPred=-4.82D-11 R=-5.60D+00 Trust test=-5.60D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00183 0.00257 0.00356 0.00432 Eigenvalues --- 0.00651 0.00706 0.00802 0.00964 0.01135 Eigenvalues --- 0.01445 0.01679 0.01715 0.01801 0.01879 Eigenvalues --- 0.02041 0.02083 0.02139 0.02162 0.02165 Eigenvalues --- 0.02177 0.02201 0.02238 0.02242 0.02267 Eigenvalues --- 0.02306 0.02417 0.02495 0.02608 0.02702 Eigenvalues --- 0.02735 0.03349 0.03851 0.04203 0.04337 Eigenvalues --- 0.04792 0.05008 0.05134 0.05407 0.05571 Eigenvalues --- 0.05646 0.05740 0.06548 0.06749 0.07020 Eigenvalues --- 0.07388 0.07973 0.08250 0.08622 0.10864 Eigenvalues --- 0.11345 0.12270 0.12742 0.13293 0.14401 Eigenvalues --- 0.14606 0.15228 0.15301 0.15619 0.15686 Eigenvalues --- 0.15786 0.15884 0.15932 0.16014 0.16138 Eigenvalues --- 0.16939 0.17524 0.18489 0.18777 0.19953 Eigenvalues --- 0.20645 0.21021 0.21478 0.21991 0.22299 Eigenvalues --- 0.22429 0.22637 0.22707 0.23976 0.24015 Eigenvalues --- 0.24631 0.24855 0.25418 0.26036 0.27155 Eigenvalues --- 0.27944 0.29229 0.29481 0.30380 0.30497 Eigenvalues --- 0.31724 0.32570 0.33108 0.33446 0.34049 Eigenvalues --- 0.34107 0.34585 0.34606 0.34762 0.35030 Eigenvalues --- 0.35277 0.35436 0.35548 0.35580 0.35626 Eigenvalues --- 0.35692 0.35813 0.36193 0.36526 0.37444 Eigenvalues --- 0.37961 0.38535 0.38935 0.40291 0.41729 Eigenvalues --- 0.42220 0.42624 0.42679 0.43000 0.44358 Eigenvalues --- 0.45182 0.46127 0.46748 0.47621 0.47735 Eigenvalues --- 0.48446 0.49059 0.49558 0.49674 0.50481 Eigenvalues --- 0.51331 0.51950 0.53494 0.55069 0.59315 Eigenvalues --- 0.63169 0.66831 1.27163 Eigenvalue 1 is 2.13D-11 Eigenvector: D56 D62 D55 D18 D30 1 0.18284 0.17843 0.17038 -0.16780 -0.16757 D54 D61 D60 D48 D52 1 0.16602 0.16597 0.16161 0.16103 0.15733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 135 134 133 132 131 RFO step: Lambda=-2.92650840D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01595 0.02545 0.04763 0.54784 0.36313 Iteration 1 RMS(Cart)= 0.00003820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 -0.00001 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19087 0.00001 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 -0.00001 0.00000 -0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 -0.00001 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84627 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00001 0.00000 0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 -0.00001 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00001 0.00000 0.00001 1.92926 A13 2.14405 0.00000 -0.00001 0.00000 -0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90603 0.00000 0.00000 0.00000 -0.00001 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 -0.00001 0.00000 -0.00001 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0.00000 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.883507D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925169 6.666757 2 9 0 -2.032094 10.800159 2.837370 3 9 0 2.387640 9.510120 -0.021459 4 8 0 1.075913 8.398700 4.442615 5 7 0 1.120323 11.153824 5.092952 6 7 0 2.125771 10.890954 5.957529 7 7 0 2.739741 12.499682 4.489651 8 7 0 -0.505160 7.357807 6.483472 9 7 0 3.779323 4.284782 11.994618 10 6 0 3.068362 11.722562 5.555578 11 6 0 1.508220 12.107760 4.225947 12 6 0 -0.107263 10.392687 5.135207 13 6 0 -0.066059 9.168024 4.179967 14 6 0 -1.360498 8.308935 4.362934 15 6 0 -1.357678 7.090947 3.428102 16 6 0 -1.491116 7.853089 5.792526 17 6 0 -2.205363 7.240715 8.035380 18 6 0 -0.886388 7.012516 7.763411 19 6 0 2.993019 4.750008 11.280890 20 6 0 0.113073 6.438022 8.683201 21 6 0 -0.104033 6.415751 10.065686 22 6 0 0.834630 5.860862 10.920551 23 6 0 2.016613 5.324463 10.398233 24 6 0 2.249153 5.351231 9.019381 25 6 0 1.301623 5.904929 8.172553 26 6 0 0.048613 9.657474 2.738919 27 6 0 1.174551 9.344552 1.979867 28 6 0 1.292228 9.826356 0.686058 29 6 0 0.322377 10.622759 0.099412 30 6 0 -0.806472 10.941927 0.845696 31 6 0 -0.921984 10.458227 2.137355 32 1 0 4.026166 11.775214 6.052879 33 1 0 0.868677 12.478493 3.437718 34 1 0 0.945597 7.984827 5.312588 35 1 0 -2.220458 8.939513 4.125046 36 1 0 -2.753213 7.027926 8.941052 37 1 0 -1.004631 6.851778 10.484431 38 1 0 0.662284 5.848841 11.990675 39 1 0 3.167268 4.937624 8.618014 40 1 0 1.476132 5.923239 7.103261 41 1 0 1.956077 8.733253 2.410521 42 1 0 0.450909 10.982974 -0.913994 43 1 0 -1.596983 11.561104 0.438672 44 1 0 -0.943552 11.046110 4.882722 45 1 0 -0.223668 10.055672 6.165873 46 1 0 -0.469845 6.482164 3.610080 47 1 0 -2.246587 6.478270 3.596313 48 1 0 -1.352096 7.411012 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657310 4.243056 4.783706 0.000000 5 N 5.457431 3.892359 5.519515 2.831187 0.000000 6 N 5.954387 5.199181 6.141952 3.099758 1.351858 7 N 7.647142 5.328116 5.423243 4.425900 2.190393 8 N 2.553919 5.241696 7.437397 2.783585 4.357233 9 N 9.351045 12.652189 13.176761 9.014737 10.093909 10 C 7.234678 5.852703 6.038346 4.031948 2.081428 11 C 6.608492 4.021416 5.055845 3.740450 1.346163 12 C 4.090948 3.025072 5.796091 2.419829 1.445020 13 C 4.033548 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997429 5.891883 2.439366 3.844580 15 C 3.720808 3.816026 5.637311 2.943097 5.041744 16 C 1.735411 4.208423 7.182821 2.951201 4.266599 17 C 1.718988 6.302299 9.547697 5.001565 5.918656 18 C 2.540568 6.318604 8.806899 4.098757 5.320589 19 C 8.194542 11.539026 12.278772 7.984375 9.099803 20 C 3.987160 7.602875 9.506973 4.770103 6.011923 21 C 4.706511 8.671159 10.841312 6.078098 6.976852 22 C 6.080501 9.897099 11.638578 6.961500 7.877688 23 C 6.763047 10.175555 11.235095 6.767956 7.932893 24 C 6.292302 9.286396 9.952504 5.622308 7.096561 25 C 4.975339 7.971268 9.017686 4.492468 6.088325 26 C 5.258601 2.375871 3.621111 2.354238 2.988159 27 C 6.427490 3.624455 2.346125 2.639980 3.601070 28 C 7.596575 4.077689 1.341832 4.024515 4.605696 29 C 7.833834 3.615441 2.349018 4.937374 5.084701 30 C 6.909909 2.342864 3.606159 4.790533 4.668685 31 C 5.585909 1.356201 4.063618 3.680689 3.659294 32 H 8.025292 6.927679 6.686777 4.764220 3.122740 33 H 6.785080 3.404657 4.804622 4.206837 2.134918 34 H 4.161070 4.787425 5.732195 0.972175 3.181400 35 H 2.842373 2.270594 6.225244 3.355502 4.123207 36 H 2.456181 7.211428 10.626206 6.064417 6.843624 37 H 4.434250 8.667349 11.355528 6.574585 7.217415 38 H 6.781115 10.749801 12.675693 7.977849 8.713853 39 H 7.115222 9.737480 9.805918 5.812638 7.433517 40 H 4.912357 7.368162 8.028586 3.656106 5.614887 41 H 6.573998 4.512184 2.589265 2.239648 3.708515 42 H 8.868344 4.502383 2.591687 5.980164 6.046545 43 H 7.344753 2.553842 4.505050 5.759925 5.404808 44 H 4.135806 2.329995 6.124303 3.358677 2.077349 45 H 3.526225 3.860517 6.737924 2.721045 2.040443 46 H 4.215351 4.656478 5.524656 2.599152 5.152858 47 H 3.474419 4.393259 6.614866 3.929794 5.952883 48 H 4.613715 3.486328 4.917001 3.333120 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436388 6.398717 0.000000 9 N 9.100669 11.175412 7.627123 0.000000 10 C 1.319702 1.359452 5.716829 9.863431 0.000000 11 C 2.204624 1.319010 5.631356 11.256516 2.085748 12 C 2.431240 3.600222 3.344643 9.973142 3.468411 13 C 3.306409 4.366734 2.962403 9.985078 4.271132 14 C 4.622081 5.864331 2.476476 10.042618 5.717522 15 C 5.742167 6.868053 3.183283 10.375381 6.750396 16 C 4.726280 6.417823 1.301853 8.886860 5.984798 17 C 6.033277 8.042573 2.304955 7.760771 7.351772 18 C 5.232264 7.346788 1.379421 6.863855 6.534455 19 C 8.173219 10.307401 6.484835 1.159361 9.022271 20 C 5.595430 7.824894 2.463132 5.389185 6.814845 21 C 6.471199 8.728884 3.725671 4.831383 7.652934 22 C 7.183346 9.437153 4.870682 3.508400 8.254212 23 C 7.121628 9.322984 5.081257 2.595482 8.092784 24 C 6.330773 8.476997 4.247755 3.511519 7.298143 25 C 5.517789 7.689129 2.868503 4.834466 6.619273 26 C 4.024364 4.287817 4.429087 11.333665 4.617038 27 C 4.372411 4.324775 5.201062 11.518739 4.693310 28 C 5.442111 4.869219 6.552431 12.836597 5.519282 29 C 6.135283 5.351699 7.218098 13.914609 6.206428 30 C 5.893342 5.317954 6.687393 13.771185 6.148717 31 C 4.906098 4.807189 5.354912 12.545092 5.404226 32 H 2.098215 2.150215 6.342854 9.564087 1.080494 33 H 3.232649 2.146601 6.114366 12.199562 3.145693 34 H 3.202239 4.927483 1.966932 8.146770 4.305326 35 H 5.104491 6.116479 3.317562 10.935907 6.145194 36 H 6.901368 8.940225 3.346978 7.715124 8.209250 37 H 6.826947 9.047460 4.063645 5.635277 8.037873 38 H 7.997721 10.237914 5.828309 3.487439 9.038821 39 H 6.603411 8.626174 4.888792 3.493174 7.444708 40 H 5.139350 7.188690 2.523418 5.649302 6.209884 41 H 4.155206 4.372974 4.953632 10.722315 4.479345 42 H 7.073292 6.061232 8.293275 14.918993 7.018078 43 H 6.690724 6.008205 7.443076 14.676151 6.926344 44 H 3.255769 3.979199 4.044523 10.890371 4.123806 45 H 2.502193 4.191025 2.731041 9.126959 3.740113 46 H 5.628958 6.876454 3.004061 9.653206 6.615561 47 H 6.645648 7.868858 3.484515 10.566669 7.719456 48 H 6.080911 6.860942 4.186631 11.334620 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335044 1.553699 0.000000 14 C 4.762287 2.551279 1.564315 0.000000 15 C 5.832525 3.921637 2.558873 1.535388 0.000000 16 C 5.436213 2.965919 2.521941 1.506184 2.487804 17 C 7.210451 4.769481 4.812000 3.916854 4.687004 18 C 6.649008 4.352016 4.261481 3.669976 4.361556 19 C 10.301134 8.900617 8.905051 8.914998 9.277653 20 C 7.345711 5.317535 5.269166 4.933197 5.495952 21 C 8.312693 6.334481 6.497548 6.138748 6.788596 22 C 9.181241 7.409102 7.562012 7.335802 7.902918 23 C 9.185244 7.609020 7.601139 7.532383 7.942861 24 C 8.317252 6.786441 6.583923 6.592427 6.877372 25 C 7.354828 5.599142 5.334705 5.232526 5.566717 26 C 3.216458 2.511380 1.526214 2.538026 3.006608 27 C 3.576525 3.563398 2.531939 3.630150 3.686232 28 C 4.216903 4.698322 3.806015 4.781102 4.692896 29 C 4.543098 5.059323 4.349490 5.134537 5.135801 30 C 4.259466 4.380692 3.848676 4.428380 4.669336 31 C 3.604035 3.107279 2.563102 3.124892 3.632414 32 H 3.128629 4.454069 5.201110 6.624738 7.603788 33 H 1.080631 2.860859 3.519072 4.817723 5.829443 34 H 4.300687 2.633964 1.925158 2.514948 3.107312 35 H 4.893977 2.756399 2.167180 1.092588 2.155763 36 H 8.136138 5.727750 5.871009 4.953767 5.687188 37 H 8.550344 6.477461 6.781753 6.302593 7.069203 38 H 10.009030 8.260519 8.517900 8.265963 8.884860 39 H 8.570504 7.253290 6.931591 7.069096 7.214370 40 H 6.821163 5.133842 4.631698 4.609491 4.785479 41 H 3.857933 3.799343 2.721948 3.871903 3.835833 42 H 5.366753 6.103509 5.432286 6.186893 6.105134 43 H 4.927937 5.063783 4.697642 5.102191 5.382960 44 H 2.751297 1.090912 2.188850 2.817117 4.234470 45 H 3.312674 1.090596 2.180959 2.755732 4.191774 46 H 5.994945 4.213036 2.775186 2.167290 1.091779 47 H 6.796041 4.718852 3.511428 2.173522 1.092624 48 H 5.799530 4.243881 2.822656 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615144 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412455 3.775678 2.454075 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793710 24 C 5.537282 4.937724 3.764166 2.455449 2.420118 25 C 4.154424 3.755275 2.486270 3.722422 1.399143 26 C 3.866663 6.242886 5.754610 10.281926 6.760437 27 C 4.885347 7.247012 6.567742 10.532127 7.383044 28 C 6.141400 8.539977 7.921678 11.870656 8.765016 29 C 6.585694 8.989286 8.557560 12.909182 9.551819 30 C 5.872034 8.206547 7.956219 12.714923 9.086099 31 C 4.524481 6.840040 6.597476 11.468010 7.751225 32 H 6.774307 7.957634 7.052828 8.817767 7.121552 33 H 5.701588 7.617252 7.188099 11.214172 8.035752 34 H 2.487020 4.230349 3.210621 7.090601 3.800886 35 H 2.119610 4.263432 4.327904 9.794815 5.699087 36 H 3.490988 1.079658 2.207287 6.609307 2.937698 37 H 4.822164 2.755156 2.728328 4.586173 2.159835 38 H 6.860845 5.079869 4.649978 2.672743 3.404138 39 H 6.179309 5.874424 4.633320 2.675158 3.403462 40 H 3.774507 4.019700 2.683993 4.596739 2.149219 41 H 4.908746 7.154319 6.300315 9.778801 6.929016 42 H 7.651473 10.057414 9.635883 13.929371 10.624352 43 H 6.513396 8.760471 8.651380 13.601942 9.856090 44 H 3.364960 5.100241 4.956966 9.801737 6.065853 45 H 2.568499 3.917417 3.500303 8.041179 4.420150 46 H 2.772273 4.813595 4.207723 8.592619 5.106691 47 H 2.698929 4.504257 4.415910 9.460078 5.607677 48 H 3.440135 5.718218 5.414467 10.252810 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013337 9.053794 9.017377 7.926557 6.721309 27 C 8.694430 9.601431 9.366914 8.164321 7.084949 28 C 10.077658 10.985417 10.729311 9.507194 8.451348 29 C 10.826234 11.833643 11.705045 10.538848 9.401725 30 C 10.295042 11.402330 11.435763 10.363486 9.137737 31 C 8.936950 10.068068 10.160364 9.137822 7.880391 32 H 7.866702 8.298174 8.033218 7.295578 6.810021 33 H 9.035096 9.989344 10.047222 9.157431 8.112820 34 H 5.114261 5.997732 5.838527 4.730265 3.554171 35 H 6.792631 8.061671 8.388935 7.537089 6.164095 36 H 2.942400 4.260642 5.270333 5.276467 4.277080 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155238 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259323 9.051458 8.684875 7.429738 6.452033 42 H 11.904656 12.901152 12.745064 11.559504 10.443925 43 H 11.017393 12.176833 12.294170 11.268711 10.010351 44 H 7.000581 8.155005 8.480607 7.728969 6.503502 45 H 5.335905 6.428327 6.731722 6.032340 4.856125 46 H 6.466303 7.451889 7.321322 6.158936 4.928230 47 H 6.815220 7.969915 8.110009 7.133832 5.818976 48 H 7.846043 8.947723 8.940574 7.825812 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593574 5.534370 6.330500 7.105629 7.152866 33 H 3.019763 3.469939 3.845108 3.858300 3.447569 34 H 3.197827 3.606702 4.991609 5.875737 5.636249 35 H 2.754179 4.036327 4.995207 5.050253 4.094283 36 H 7.295972 8.321790 9.609461 10.027795 9.200217 37 H 8.305071 9.126356 10.494370 11.127887 10.472526 38 H 10.023835 10.615964 12.000493 12.818267 12.341285 39 H 8.158845 8.213217 9.504284 10.629240 10.594866 40 H 5.918597 6.168103 7.513230 8.512962 8.339941 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740180 3.975956 4.909022 4.966070 4.040695 45 H 3.460738 4.470274 5.690246 6.117327 5.424885 46 H 3.333214 3.681698 4.778957 5.486067 5.257816 47 H 4.013777 4.746858 5.674722 6.000390 5.437284 48 H 2.671091 3.207124 3.963393 4.282215 3.889816 31 32 33 34 35 31 C 0.000000 32 H 6.445926 0.000000 33 H 2.996479 4.159736 0.000000 34 H 4.437079 4.940138 4.869711 0.000000 35 H 2.818411 7.125872 4.747584 3.513629 0.000000 36 H 7.836495 8.765744 8.550641 5.269024 5.208830 37 H 9.093238 8.317920 9.210069 5.642265 6.802842 38 H 10.992919 9.038530 10.823491 7.017091 8.929198 39 H 9.444468 7.353248 9.433117 5.014690 8.076477 40 H 7.139838 6.469280 7.535022 2.781748 5.624273 41 H 3.366510 5.177409 4.032914 3.162784 4.519467 42 H 3.386875 7.870668 4.620444 6.928486 6.058371 43 H 2.134826 7.948896 3.989405 6.558164 4.566269 44 H 2.807688 5.157417 2.724689 3.622861 2.577269 45 H 4.108363 4.585921 3.808688 2.526594 3.065609 46 H 4.264086 7.361912 6.146325 2.675819 3.060785 47 H 4.441080 8.569700 6.762595 3.924965 2.517530 48 H 3.087268 7.838015 5.632233 3.766532 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338929 0.000000 38 H 4.728220 2.460337 0.000000 39 H 6.286956 4.955021 4.298849 0.000000 40 H 4.741853 4.295193 4.955271 2.475047 0.000000 41 H 8.230030 8.803054 10.088265 7.376094 5.490749 42 H 11.091922 12.211039 13.890086 11.609653 9.535636 43 H 9.704485 11.110621 13.083692 11.552931 9.254528 44 H 5.990887 6.998236 8.950604 8.256201 6.085184 45 H 4.823637 5.433672 7.239521 6.611041 4.565635 46 H 5.825022 6.905021 8.480400 6.379153 4.037515 47 H 5.396761 7.009147 8.906348 7.543268 5.144451 48 H 6.716258 8.127395 9.939375 8.087545 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457458 5.962417 4.521257 0.000000 45 H 4.539025 7.172130 6.078909 1.773605 0.000000 46 H 3.520148 6.447661 6.092939 4.761682 4.400300 47 H 4.914614 6.921828 6.018960 4.921170 4.846921 48 H 3.562730 5.185059 4.589831 4.430092 4.751005 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991120364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566620638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000035 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3603 3437. 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 2789 371. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000064 0.000000262 0.000000003 2 9 0.000000212 0.000000898 0.000000613 3 9 -0.000000237 0.000001008 0.000000122 4 8 -0.000000114 0.000000109 -0.000000019 5 7 0.000000456 0.000000073 0.000000764 6 7 0.000000332 -0.000000531 0.000000158 7 7 0.000000643 0.000000057 0.000000681 8 7 -0.000000157 -0.000000022 -0.000000138 9 7 -0.000000088 -0.000001815 -0.000000996 10 6 0.000000456 -0.000000492 0.000000710 11 6 0.000000194 0.000000091 0.000000677 12 6 0.000000067 0.000000312 0.000000534 13 6 0.000000136 0.000000357 0.000000166 14 6 -0.000000113 0.000000535 0.000000088 15 6 -0.000000369 0.000000574 -0.000000343 16 6 -0.000000202 -0.000000140 0.000000048 17 6 -0.000000053 -0.000000329 -0.000000162 18 6 0.000000079 -0.000000309 -0.000000275 19 6 -0.000000366 -0.000001624 -0.000000928 20 6 -0.000000289 -0.000000744 -0.000000392 21 6 -0.000000057 -0.000000753 -0.000000351 22 6 -0.000000075 -0.000001252 -0.000000498 23 6 0.000000041 -0.000001424 -0.000000925 24 6 -0.000000259 -0.000000978 -0.000000822 25 6 -0.000000166 -0.000000861 -0.000000764 26 6 0.000000240 0.000000485 0.000000101 27 6 -0.000000228 0.000000651 0.000000132 28 6 0.000000069 0.000000704 0.000000401 29 6 0.000000001 0.000001143 0.000000373 30 6 -0.000000049 0.000001215 0.000000653 31 6 0.000000038 0.000000841 0.000000582 32 1 0.000000412 -0.000000564 0.000000461 33 1 0.000000524 0.000000301 0.000000775 34 1 -0.000000134 0.000000058 -0.000000368 35 1 -0.000000020 0.000000564 0.000000242 36 1 -0.000000017 -0.000000319 -0.000000001 37 1 0.000000151 -0.000000855 -0.000000296 38 1 -0.000000020 -0.000001397 -0.000000525 39 1 -0.000000201 -0.000000937 -0.000000999 40 1 -0.000000245 -0.000000466 -0.000000595 41 1 -0.000000252 0.000000433 -0.000000117 42 1 -0.000000048 0.000001385 0.000000433 43 1 0.000000111 0.000001407 0.000000749 44 1 0.000000344 0.000000221 0.000000681 45 1 0.000000296 -0.000000019 0.000000203 46 1 -0.000000441 0.000000513 -0.000000372 47 1 -0.000000379 0.000000779 -0.000000344 48 1 -0.000000290 0.000000855 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000373 RMS 0.000000107 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 DE= -4.14D-10 DEPred=-3.88D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00021 0.00169 0.00201 0.00254 Eigenvalues --- 0.00381 0.00558 0.00880 0.00979 0.01091 Eigenvalues --- 0.01231 0.01343 0.01484 0.01694 0.01842 Eigenvalues --- 0.01891 0.01960 0.02065 0.02109 0.02146 Eigenvalues --- 0.02156 0.02168 0.02194 0.02225 0.02257 Eigenvalues --- 0.02269 0.02384 0.02434 0.02555 0.02701 Eigenvalues --- 0.02893 0.03233 0.03475 0.03754 0.04132 Eigenvalues --- 0.04311 0.04841 0.04884 0.05126 0.05413 Eigenvalues --- 0.05558 0.05595 0.05835 0.06147 0.06745 Eigenvalues --- 0.07739 0.07980 0.08643 0.09569 0.10998 Eigenvalues --- 0.11427 0.12168 0.12622 0.12907 0.13762 Eigenvalues --- 0.14557 0.15056 0.15306 0.15522 0.15550 Eigenvalues --- 0.15711 0.15854 0.15902 0.15992 0.16161 Eigenvalues --- 0.16307 0.17862 0.18032 0.18788 0.19205 Eigenvalues --- 0.19696 0.20714 0.21175 0.21878 0.22138 Eigenvalues --- 0.22286 0.22474 0.23174 0.23979 0.24261 Eigenvalues --- 0.24684 0.24810 0.25436 0.26105 0.26723 Eigenvalues --- 0.27342 0.28840 0.29413 0.30340 0.30895 Eigenvalues --- 0.31290 0.31976 0.32720 0.33291 0.33873 Eigenvalues --- 0.34087 0.34550 0.34605 0.34695 0.35047 Eigenvalues --- 0.35360 0.35434 0.35566 0.35583 0.35673 Eigenvalues --- 0.35823 0.35975 0.36219 0.36545 0.37077 Eigenvalues --- 0.37769 0.38298 0.39515 0.40298 0.40634 Eigenvalues --- 0.41565 0.42127 0.43257 0.43550 0.43984 Eigenvalues --- 0.45461 0.46022 0.46139 0.47021 0.47989 Eigenvalues --- 0.48514 0.49005 0.50190 0.50313 0.50609 Eigenvalues --- 0.52441 0.53335 0.54107 0.54904 0.59268 Eigenvalues --- 0.62458 0.65685 1.28197 Eigenvalue 1 is 4.66D-13 Eigenvector: D76 D75 D52 D50 D74 1 -0.35373 -0.26444 -0.26102 -0.25139 -0.23359 D48 D68 D70 D73 D105 1 -0.23117 0.16470 0.14980 -0.14429 -0.13896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 136 135 134 133 132 RFO step: Lambda=-9.14920597D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.43318 0.05397 -0.12153 -0.00185 0.63622 Iteration 1 RMS(Cart)= 0.00009276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 -0.00001 -0.00001 2.56284 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00001 0.00001 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00002 0.00002 2.73071 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00001 0.00001 2.90147 R24 2.84627 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04975 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61782 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 -0.00001 -0.00001 1.56224 A2 1.86723 0.00000 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0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00001 0.00001 2.05093 A83 2.14729 0.00000 0.00000 -0.00001 -0.00001 2.14729 A84 3.14010 0.00000 0.00000 0.00002 0.00002 3.14013 A85 3.14382 0.00000 0.00000 0.00001 0.00001 3.14383 D1 -0.00064 0.00000 0.00000 -0.00001 -0.00001 -0.00065 D2 3.12912 0.00000 0.00000 -0.00004 -0.00004 3.12908 D3 0.00839 0.00000 0.00000 0.00001 0.00001 0.00840 D4 -3.11024 0.00000 0.00000 -0.00002 -0.00002 -3.11026 D5 1.21051 0.00000 0.00000 0.00000 0.00000 1.21050 D6 -0.90691 0.00000 0.00000 -0.00001 -0.00001 -0.90692 D7 -3.00544 0.00000 0.00000 0.00001 0.00002 -3.00542 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00844 0.00000 0.00000 0.00001 0.00001 -0.00843 D11 3.13698 0.00000 0.00000 -0.00002 -0.00002 3.13696 D12 -3.07601 0.00000 0.00000 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D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-2.237755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988496 7.925188 6.666738 2 9 0 -2.032017 10.800279 2.837456 3 9 0 2.387493 9.509928 -0.021577 4 8 0 1.075958 8.398731 4.442619 5 7 0 1.120378 11.153880 5.092962 6 7 0 2.125850 10.890999 5.957516 7 7 0 2.739778 12.499761 4.489652 8 7 0 -0.505155 7.357788 6.483482 9 7 0 3.779325 4.284866 11.994675 10 6 0 3.068423 11.722629 5.555565 11 6 0 1.508253 12.107843 4.225976 12 6 0 -0.107207 10.392726 5.135225 13 6 0 -0.066016 9.168064 4.179981 14 6 0 -1.360462 8.308975 4.362948 15 6 0 -1.357647 7.090989 3.428106 16 6 0 -1.491090 7.853111 5.792536 17 6 0 -2.205388 7.240658 8.035345 18 6 0 -0.886410 7.012451 7.763397 19 6 0 2.993003 4.750059 11.280941 20 6 0 0.113034 6.437949 8.683197 21 6 0 -0.104124 6.415593 10.065671 22 6 0 0.834546 5.860737 10.920550 23 6 0 2.016594 5.324453 10.398255 24 6 0 2.249181 5.351302 9.019412 25 6 0 1.301641 5.904965 8.172574 26 6 0 0.048633 9.657500 2.738926 27 6 0 1.174512 9.344495 1.979824 28 6 0 1.292138 9.826242 0.685990 29 6 0 0.322285 10.622664 0.099368 30 6 0 -0.806503 10.941920 0.845708 31 6 0 -0.921966 10.458275 2.137390 32 1 0 4.026238 11.775284 6.052842 33 1 0 0.868702 12.478578 3.437758 34 1 0 0.945645 7.984859 5.312590 35 1 0 -2.220421 8.939552 4.125056 36 1 0 -2.753255 7.027857 8.941005 37 1 0 -1.004764 6.851533 10.484411 38 1 0 0.662154 5.848657 11.990668 39 1 0 3.167355 4.937811 8.618056 40 1 0 1.476193 5.923346 7.103292 41 1 0 1.956024 8.733163 2.410454 42 1 0 0.450768 10.982821 -0.914065 43 1 0 -1.597007 11.561116 0.438703 44 1 0 -0.943508 11.046139 4.882748 45 1 0 -0.223599 10.055702 6.165885 46 1 0 -0.469825 6.482192 3.610096 47 1 0 -2.246566 6.478323 3.596299 48 1 0 -1.352043 7.411054 2.383753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883073 0.000000 3 F 8.726180 5.419515 0.000000 4 O 4.657331 4.243052 4.783715 0.000000 5 N 5.457478 3.892292 5.519662 2.831213 0.000000 6 N 5.954458 5.199121 6.142098 3.099772 1.351863 7 N 7.647192 5.328041 5.423504 4.425942 2.190396 8 N 2.553921 5.241713 7.437399 2.783630 4.357318 9 N 9.351056 12.652152 13.176827 9.014744 10.093908 10 C 7.234745 5.852635 6.038561 4.031981 2.081431 11 C 6.608531 4.021346 5.056079 3.740499 1.346165 12 C 4.090978 3.025018 5.796159 2.419834 1.445028 13 C 4.033558 2.886461 4.877465 1.401769 2.486872 14 C 2.846970 2.997450 5.891817 2.439373 3.844603 15 C 3.720792 3.816081 5.637167 2.943104 5.041770 16 C 1.735410 4.208432 7.182782 2.951222 4.266644 17 C 1.718990 6.302302 9.547677 5.001604 5.918754 18 C 2.540574 6.318619 8.806909 4.098807 5.320701 19 C 8.194550 11.538996 12.278840 7.984392 9.099820 20 C 3.987164 7.602884 9.507013 4.770156 6.012032 21 C 4.706508 8.671178 10.841385 6.078169 6.977005 22 C 6.080503 9.897104 11.638658 6.961557 7.877807 23 C 6.763059 10.175539 11.235153 6.767981 7.932941 24 C 6.292315 9.286365 9.952526 5.622304 7.096556 25 C 4.975351 7.971251 9.017701 4.492478 6.088347 26 C 5.258589 2.375869 3.621108 2.354245 2.988189 27 C 6.427459 3.624454 2.346124 2.639989 3.601171 28 C 7.596524 4.077690 1.341830 4.024523 4.605815 29 C 7.833773 3.615440 2.349019 4.937381 5.084793 30 C 6.909860 2.342863 3.606160 4.790537 4.668723 31 C 5.585881 1.356197 4.063621 3.680693 3.659296 32 H 8.025372 6.927611 6.686994 4.764251 3.122744 33 H 6.785105 3.404589 4.804852 4.206882 2.134916 34 H 4.161099 4.787415 5.732198 0.972172 3.181424 35 H 2.842361 2.270620 6.225172 3.355510 4.123231 36 H 2.456183 7.211426 10.626187 6.064457 6.843722 37 H 4.434248 8.667397 11.355626 6.574684 7.217627 38 H 6.781110 10.749809 12.675793 7.977916 8.713994 39 H 7.115235 9.737419 9.805901 5.812588 7.433432 40 H 4.912373 7.368132 8.028561 3.656077 5.614848 41 H 6.573968 4.512180 2.589267 2.239656 3.708642 42 H 8.868271 4.502383 2.591689 5.980172 6.046654 43 H 7.344702 2.553845 4.505050 5.759928 5.404827 44 H 4.135811 2.329919 6.124371 3.358679 2.077360 45 H 3.526273 3.860468 6.737978 2.721038 2.040449 46 H 4.215330 4.656532 5.524536 2.599165 5.152893 47 H 3.474403 4.393310 6.614692 3.929807 5.952911 48 H 4.613705 3.486410 4.916809 3.333110 5.240365 6 7 8 9 10 6 N 0.000000 7 N 2.262664 0.000000 8 N 4.436486 6.398815 0.000000 9 N 9.100674 11.175443 7.627113 0.000000 10 C 1.319703 1.359453 5.716934 9.863460 0.000000 11 C 2.204624 1.319006 5.631445 11.256528 2.085744 12 C 2.431251 3.600234 3.344699 9.973120 3.468422 13 C 3.306421 4.366759 2.962442 9.985074 4.271153 14 C 4.622107 5.864359 2.476484 10.042615 5.717551 15 C 5.742190 6.868085 3.183277 10.375399 6.750428 16 C 4.726335 6.417875 1.301853 8.886853 5.984855 17 C 6.033407 8.042685 2.304950 7.760785 7.351903 18 C 5.232404 7.346919 1.379418 6.863855 6.534601 19 C 8.173247 10.307455 6.484826 1.159362 9.022326 20 C 5.595572 7.825035 2.463129 5.389187 6.815002 21 C 6.471398 8.729082 3.725672 4.831379 7.653153 22 C 7.183503 9.437320 4.870680 3.508395 8.254396 23 C 7.121695 9.323070 5.081251 2.595480 8.092877 24 C 6.330771 8.477021 4.247739 3.511526 7.298164 25 C 5.517820 7.689180 2.868490 4.834469 6.619326 26 C 4.024384 4.287861 4.429115 11.333673 4.617071 27 C 4.372500 4.324928 5.201079 11.518773 4.693436 28 C 5.442221 4.869416 6.552438 12.836639 5.519441 29 C 6.135368 5.351855 7.218101 13.914636 6.206551 30 C 5.893375 5.318017 6.687400 13.771189 6.148765 31 C 4.906098 4.807200 5.354930 12.545086 5.404231 32 H 2.098218 2.150212 6.342968 9.564136 1.080494 33 H 3.232647 2.146591 6.114443 12.199568 3.145685 34 H 3.202259 4.927523 1.966985 8.146775 4.305363 35 H 5.104521 6.116502 3.317573 10.935901 6.145222 36 H 6.901503 8.940341 3.346973 7.715147 8.209387 37 H 6.827211 9.047719 4.063660 5.635262 8.038156 38 H 7.997909 10.238113 5.828308 3.487436 9.039039 39 H 6.603307 8.626103 4.888765 3.493193 7.444623 40 H 5.139304 7.188672 2.523396 5.649305 6.209859 41 H 4.155327 4.373168 4.953647 10.722362 4.479516 42 H 7.073398 6.061422 8.293272 14.919030 7.018230 43 H 6.690742 6.008240 7.443082 14.676146 6.926370 44 H 3.255787 3.979213 4.044556 10.890337 4.123822 45 H 2.502209 4.191036 2.731096 9.126924 3.740126 46 H 5.628987 6.876504 3.004041 9.653221 6.615605 47 H 6.645681 7.868890 3.484508 10.566708 7.719494 48 H 6.080916 6.860958 4.186626 11.334629 6.941945 11 12 13 14 15 11 C 0.000000 12 C 2.525485 0.000000 13 C 3.335078 1.553701 0.000000 14 C 4.762320 2.551290 1.564321 0.000000 15 C 5.832565 3.921648 2.558880 1.535391 0.000000 16 C 5.436260 2.965946 2.521958 1.506187 2.487804 17 C 7.210543 4.769550 4.812031 3.916849 4.686974 18 C 6.649119 4.352092 4.261524 3.669981 4.361534 19 C 10.301166 8.900608 8.905055 8.914997 9.277669 20 C 7.345826 5.317601 5.269207 4.933202 5.495939 21 C 8.312853 6.334580 6.497607 6.138757 6.788575 22 C 9.181369 7.409171 7.562056 7.335808 7.902907 23 C 9.185305 7.609035 7.601154 7.532384 7.942867 24 C 8.317262 6.786415 6.583912 6.592421 6.877385 25 C 7.354864 5.599137 5.334707 5.232524 5.566726 26 C 3.216518 2.511392 1.526214 2.538014 3.006588 27 C 3.576685 3.563446 2.531941 3.630106 3.686142 28 C 4.217097 4.698378 3.806015 4.781046 4.692779 29 C 4.543255 5.059366 4.349487 5.134482 5.135698 30 C 4.259541 4.380706 3.848671 4.428346 4.669284 31 C 3.604058 3.107272 2.563098 3.124880 3.632407 32 H 3.128623 4.454083 5.201130 6.624770 7.603820 33 H 1.080628 2.860869 3.519105 4.817752 5.829480 34 H 4.300727 2.633966 1.925158 2.514956 3.107321 35 H 4.894004 2.756416 2.167186 1.092588 2.155760 36 H 8.136229 5.727817 5.871039 4.953761 5.687158 37 H 8.550559 6.477611 6.781844 6.302616 7.069180 38 H 10.009183 8.260604 8.517953 8.265970 8.884844 39 H 8.570435 7.253204 6.931540 7.069075 7.214389 40 H 6.821143 5.133791 4.631669 4.609483 4.785503 41 H 3.858120 3.799401 2.721950 3.871853 3.835723 42 H 5.366933 6.103561 5.432284 6.186830 6.105012 43 H 4.927980 5.063789 4.697637 5.102164 5.382923 44 H 2.751308 1.090913 2.188845 2.817110 4.234467 45 H 3.312679 1.090593 2.180952 2.755739 4.191781 46 H 5.995003 4.213050 2.775200 2.167293 1.091780 47 H 6.796077 4.718867 3.511437 2.173527 1.092623 48 H 5.799561 4.243888 2.822655 2.173372 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432183 0.000000 18 C 2.226351 1.365921 0.000000 19 C 7.736835 6.615153 5.704505 0.000000 20 C 3.596083 2.537545 1.474778 4.229831 0.000000 21 C 4.716971 3.036159 2.503732 3.720630 1.399605 22 C 5.972827 4.412458 3.775678 2.454063 2.420641 23 C 6.317484 5.203875 4.268400 1.436119 2.793714 24 C 5.537274 4.937737 3.764162 2.455459 2.420117 25 C 4.154419 3.755284 2.486265 3.722427 1.399140 26 C 3.866666 6.242900 5.754641 10.281941 6.760474 27 C 4.885329 7.247013 6.567766 10.532167 7.383085 28 C 6.141370 8.539963 7.921691 11.870702 8.765052 29 C 6.585660 8.989262 8.557565 12.909213 9.551845 30 C 5.872011 8.206529 7.956227 12.714932 9.086118 31 C 4.524475 6.840038 6.597494 11.468010 7.751247 32 H 6.774372 7.957784 7.052991 8.817844 7.121733 33 H 5.701627 7.617326 7.188193 11.214196 8.035849 34 H 2.487044 4.230396 3.210679 7.090615 3.800943 35 H 2.119615 4.263429 4.327913 9.794811 5.699094 36 H 3.490983 1.079658 2.207286 6.609323 2.937698 37 H 4.822174 2.755148 2.728336 4.586152 2.159837 38 H 6.860840 5.079866 4.649977 2.672730 3.404139 39 H 6.179292 5.874438 4.633312 2.675183 3.403459 40 H 3.774500 4.019711 2.683986 4.596745 2.149213 41 H 4.908724 7.154322 6.300339 9.778854 6.929063 42 H 7.651431 10.057381 9.635883 13.929410 10.624376 43 H 6.513375 8.760449 8.651385 13.601942 9.856103 44 H 3.364965 5.100284 4.957019 9.801715 6.065897 45 H 2.568527 3.917506 3.500392 8.041155 4.420217 46 H 2.772264 4.813552 4.207687 8.592632 5.106665 47 H 2.698934 4.504218 4.415883 9.460111 5.607662 48 H 3.440139 5.718193 5.414450 10.252818 6.540365 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408038 1.399153 0.000000 24 C 2.786650 2.423848 1.398580 0.000000 25 C 2.412620 2.787742 2.408694 1.386186 0.000000 26 C 8.013394 9.053841 9.017399 7.926554 6.721315 27 C 8.694498 9.601496 9.366953 8.164331 7.084961 28 C 10.077723 10.985483 10.729354 9.507205 8.451357 29 C 10.826286 11.833694 11.705075 10.538850 9.401726 30 C 10.295081 11.402364 11.435776 10.363477 9.137732 31 C 8.936990 10.068097 10.160372 9.137810 7.880387 32 H 7.866955 8.298394 8.033336 7.295615 6.810090 33 H 9.035232 9.989452 10.047272 9.157436 8.112848 34 H 5.114332 5.997787 5.838551 4.730260 3.554181 35 H 6.792642 8.061678 8.388937 7.537081 6.164092 36 H 2.942386 4.260644 5.270353 5.276491 4.277097 37 H 1.084683 2.134234 3.386443 3.871056 3.400012 38 H 2.148072 1.083982 2.155244 3.405052 3.871686 39 H 3.870659 3.405182 2.154727 1.084022 2.148192 40 H 3.393435 3.871316 3.392268 2.143888 1.083591 41 H 8.259400 9.051534 8.684925 7.429754 6.452049 42 H 11.904708 12.901207 12.745098 11.559509 10.443927 43 H 11.017424 12.176859 12.294176 11.268697 10.010343 44 H 7.000658 8.155054 8.480607 7.728933 6.503484 45 H 5.336010 6.428394 6.731726 6.032299 4.856107 46 H 6.466268 7.451867 7.321321 6.158945 4.928233 47 H 6.815186 7.969900 8.110028 7.133868 5.819003 48 H 7.846025 8.947712 8.940574 7.825814 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406102 1.385613 0.000000 29 C 2.823773 2.428193 1.385289 0.000000 30 C 2.442390 2.786110 2.382129 1.390363 0.000000 31 C 1.394686 2.379192 2.721816 2.393474 1.384084 32 H 5.593603 5.534488 6.330653 7.105748 7.152911 33 H 3.019827 3.470096 3.845310 3.858475 3.447659 34 H 3.197828 3.606704 4.991610 5.875735 5.636246 35 H 2.754163 4.036282 4.995145 5.050187 4.094237 36 H 7.295984 8.321791 9.609446 10.027768 9.200195 37 H 8.305157 9.126451 10.494461 11.127965 10.472592 38 H 10.023892 10.616044 12.000575 12.818333 12.341330 39 H 8.158803 8.213185 9.504256 10.629206 10.594823 40 H 5.918575 6.168079 7.513205 8.512934 8.339914 41 H 2.144863 1.081634 2.146939 3.403004 3.867635 42 H 3.906729 3.403309 2.146102 1.083175 2.163147 43 H 3.409239 3.869081 3.379068 2.163221 1.083492 44 H 2.740188 3.975999 4.909077 4.966114 4.040709 45 H 3.460740 4.470306 5.690286 6.117357 5.424891 46 H 3.333215 3.681631 4.778868 5.485996 5.257792 47 H 4.013751 4.746758 5.674582 6.000257 5.437208 48 H 2.671060 3.206997 3.963234 4.282082 3.889757 31 32 33 34 35 31 C 0.000000 32 H 6.445929 0.000000 33 H 2.996510 4.159726 0.000000 34 H 4.437077 4.940176 4.869745 0.000000 35 H 2.818390 7.125903 4.747607 3.513638 0.000000 36 H 7.836490 8.765904 8.550712 5.269072 5.208825 37 H 9.093305 8.318239 9.210257 5.642363 6.802870 38 H 10.992957 9.038791 10.823621 7.017154 8.929205 39 H 9.444422 7.353165 9.433052 5.014639 8.076454 40 H 7.139814 6.469262 7.535002 2.781715 5.624264 41 H 3.366513 5.177574 4.033083 3.162786 4.519420 42 H 3.386876 7.870818 4.620641 6.928485 6.058296 43 H 2.134825 7.948919 3.989460 6.558161 4.566229 44 H 2.807675 5.157436 2.724699 3.622857 2.577269 45 H 4.108352 4.585941 3.808691 2.526586 3.065628 46 H 4.264098 7.361957 6.146381 2.675827 3.060783 47 H 4.441059 8.569741 6.762625 3.924987 2.517522 48 H 3.087267 7.838024 5.632267 3.766525 2.474374 36 37 38 39 40 36 H 0.000000 37 H 2.338892 0.000000 38 H 4.728210 2.460322 0.000000 39 H 6.286988 4.955016 4.298858 0.000000 40 H 4.741874 4.295188 4.955268 2.475038 0.000000 41 H 8.230035 8.803157 10.088358 7.376065 5.490723 42 H 11.091885 12.211117 13.890157 11.609622 9.535607 43 H 9.704458 11.110679 13.083726 11.552885 9.254500 44 H 5.990929 6.998364 8.950669 8.256112 6.085128 45 H 4.823723 5.433837 7.239605 6.610940 4.565567 46 H 5.824981 6.904982 8.480373 6.379173 4.037538 47 H 5.396722 7.009097 8.906321 7.543326 5.144506 48 H 6.716234 8.127382 9.939361 8.087548 5.699671 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521466 0.000000 44 H 4.457509 5.962471 4.521262 0.000000 45 H 4.539067 7.172169 6.078909 1.773604 0.000000 46 H 3.520050 6.447572 6.092926 4.761684 4.400303 47 H 4.914499 6.921669 6.018898 4.921164 4.846938 48 H 3.562582 5.184906 4.589798 4.430093 4.751008 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773418 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329270 0.0729427 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5903866704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5479370503 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000135 -0.000021 0.000046 Rot= 1.000000 0.000001 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001115 -0.000001668 0.000001716 2 9 -0.000002425 0.000001434 0.000001254 3 9 0.000000717 0.000000525 -0.000000786 4 8 -0.000002454 0.000002106 -0.000001111 5 7 -0.000000090 -0.000002180 0.000001735 6 7 -0.000000980 0.000001853 -0.000000978 7 7 0.000001318 0.000001426 0.000004948 8 7 0.000001231 0.000001225 -0.000004484 9 7 -0.000003213 0.000000207 -0.000002638 10 6 0.000000796 -0.000002702 -0.000000735 11 6 -0.000002288 -0.000004252 -0.000002506 12 6 0.000002110 0.000001291 -0.000002212 13 6 0.000001236 -0.000000286 0.000000421 14 6 0.000001780 -0.000000437 0.000000572 15 6 0.000001365 0.000000867 0.000000961 16 6 -0.000000118 0.000000624 -0.000003025 17 6 -0.000000574 0.000000150 0.000001473 18 6 -0.000003348 0.000001889 0.000000455 19 6 0.000006101 -0.000005967 -0.000000146 20 6 -0.000000171 -0.000000430 0.000000487 21 6 0.000000966 -0.000001372 0.000001630 22 6 -0.000000408 -0.000001540 -0.000001717 23 6 -0.000004393 0.000001471 -0.000000307 24 6 0.000002207 -0.000000783 0.000000430 25 6 0.000000708 -0.000001171 -0.000000483 26 6 -0.000001266 0.000000227 0.000001360 27 6 -0.000000359 0.000000784 0.000000573 28 6 -0.000002630 0.000002633 -0.000000192 29 6 0.000001502 0.000000123 0.000000820 30 6 0.000000195 0.000000836 -0.000000424 31 6 0.000004548 -0.000000221 0.000000074 32 1 0.000000279 -0.000001083 0.000000992 33 1 -0.000001455 0.000001273 -0.000000221 34 1 -0.000000180 -0.000000910 0.000000867 35 1 0.000000130 0.000001426 0.000000934 36 1 -0.000000334 -0.000000405 -0.000000310 37 1 -0.000001628 -0.000000103 -0.000000579 38 1 0.000000617 -0.000001572 -0.000001715 39 1 -0.000000910 -0.000002115 -0.000000311 40 1 0.000000160 -0.000000630 -0.000002148 41 1 0.000000330 0.000000617 0.000000030 42 1 0.000000094 0.000001771 0.000001001 43 1 -0.000000494 0.000001758 0.000000464 44 1 0.000001887 0.000000648 0.000001557 45 1 0.000000289 -0.000000321 0.000002775 46 1 -0.000000753 0.000000662 -0.000000442 47 1 -0.000000741 0.000000795 0.000000300 48 1 -0.000000471 0.000001525 -0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006917 RMS 0.000001186 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 DE= 1.16D-09 DEPred=-2.24D-11 R=-5.20D+01 Trust test=-5.20D+01 RLast= 2.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00043 0.00184 0.00229 0.00333 Eigenvalues --- 0.00594 0.00642 0.00770 0.00880 0.01048 Eigenvalues --- 0.01260 0.01378 0.01551 0.01646 0.01701 Eigenvalues --- 0.01819 0.01868 0.01940 0.02098 0.02125 Eigenvalues --- 0.02137 0.02169 0.02185 0.02209 0.02226 Eigenvalues --- 0.02233 0.02296 0.02324 0.02404 0.02572 Eigenvalues --- 0.02741 0.03053 0.03478 0.03647 0.03985 Eigenvalues --- 0.04317 0.04511 0.04730 0.05022 0.05297 Eigenvalues --- 0.05468 0.05496 0.05611 0.05956 0.06176 Eigenvalues --- 0.07477 0.07538 0.08100 0.08258 0.09815 Eigenvalues --- 0.10469 0.11793 0.12379 0.13165 0.13555 Eigenvalues --- 0.14079 0.14602 0.15123 0.15602 0.15667 Eigenvalues --- 0.15719 0.15894 0.15909 0.16044 0.16106 Eigenvalues --- 0.16456 0.16921 0.18134 0.18644 0.18884 Eigenvalues --- 0.19520 0.20610 0.20898 0.21399 0.21789 Eigenvalues --- 0.22240 0.22320 0.22773 0.23824 0.24111 Eigenvalues --- 0.24402 0.24693 0.24886 0.26319 0.26610 Eigenvalues --- 0.26986 0.27803 0.28864 0.29947 0.30963 Eigenvalues --- 0.31716 0.31778 0.32396 0.33130 0.33830 Eigenvalues --- 0.34057 0.34302 0.34478 0.34586 0.34913 Eigenvalues --- 0.35048 0.35420 0.35469 0.35535 0.35604 Eigenvalues --- 0.35734 0.35950 0.36257 0.36403 0.37293 Eigenvalues --- 0.37544 0.38021 0.39127 0.40169 0.40460 Eigenvalues --- 0.41629 0.42188 0.42713 0.43236 0.44758 Eigenvalues --- 0.45123 0.45794 0.46302 0.47105 0.47883 Eigenvalues --- 0.48098 0.48779 0.48988 0.49629 0.50392 Eigenvalues --- 0.51453 0.51985 0.53070 0.54901 0.59045 Eigenvalues --- 0.62271 0.64726 1.27252 Eigenvalue 1 is 3.87D-11 Eigenvector: D14 D67 D65 D63 D15 1 0.25618 -0.25503 -0.25227 -0.24738 0.22561 D16 D17 D18 D5 D6 1 0.21766 0.20878 0.17821 0.17463 0.17048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 137 136 135 134 133 RFO step: Lambda=-6.69513862D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01157 0.58973 0.01210 0.19055 0.19606 Iteration 1 RMS(Cart)= 0.00014225 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56284 0.00000 0.00001 -0.00001 0.00000 2.56284 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00001 1.83715 R7 2.55465 0.00000 -0.00001 0.00001 0.00000 2.55465 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73071 -0.00001 -0.00001 0.00000 -0.00002 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00001 -0.00001 0.00000 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60672 0.00000 0.00000 0.00001 0.00001 2.60674 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00001 0.00001 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95614 0.00000 -0.00001 0.00001 0.00000 2.95614 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90147 0.00000 -0.00001 -0.00001 -0.00001 2.90145 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58122 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78693 0.00000 0.00000 0.00001 0.00002 2.78694 R32 2.71387 0.00000 0.00001 0.00001 0.00002 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 -0.00001 2.61833 R36 2.04975 0.00000 0.00000 0.00000 0.00001 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 -0.00001 2.04842 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00001 2.04770 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 -0.00001 -0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00001 0.00001 0.00002 1.56226 A2 1.86723 0.00000 0.00000 -0.00001 -0.00001 1.86722 A3 1.91281 0.00000 0.00001 -0.00001 0.00000 1.91281 A4 2.10681 0.00000 0.00000 -0.00002 -0.00002 2.10679 A5 2.26125 0.00000 0.00000 0.00002 0.00002 2.26127 A6 1.78636 0.00000 0.00000 -0.00001 -0.00001 1.78635 A7 1.78503 0.00000 0.00000 -0.00001 -0.00001 1.78502 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00001 0.00000 2.01129 A10 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12194 A11 2.14993 0.00000 0.00001 0.00000 0.00001 2.14994 A12 1.92926 0.00000 -0.00001 0.00002 0.00001 1.92927 A13 2.14404 0.00000 0.00000 -0.00002 -0.00002 2.14403 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95485 0.00000 -0.00001 -0.00001 -0.00003 1.95483 A16 1.90603 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85572 0.00000 0.00000 -0.00002 -0.00002 1.85570 A18 1.92852 0.00000 0.00001 0.00002 0.00003 1.92855 A19 1.91801 0.00000 0.00001 0.00000 0.00001 1.91802 A20 1.89864 0.00000 0.00000 0.00000 -0.00001 1.89863 A21 1.91665 0.00000 0.00000 -0.00001 -0.00001 1.91664 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 -0.00001 1.86681 A24 1.91668 0.00000 0.00000 0.00001 0.00001 1.91668 A25 1.90682 0.00000 -0.00001 0.00000 -0.00001 1.90681 A26 1.92699 0.00000 0.00002 0.00000 0.00002 1.92701 A27 1.94219 0.00000 0.00000 -0.00001 -0.00001 1.94219 A28 1.92729 0.00000 -0.00001 0.00000 -0.00001 1.92728 A29 1.88481 0.00000 0.00000 0.00001 0.00001 1.88482 A30 1.91555 0.00000 0.00001 -0.00001 0.00000 1.91555 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88922 0.00000 0.00000 0.00001 0.00000 1.88923 A33 1.92021 0.00000 0.00000 -0.00001 -0.00001 1.92020 A34 1.92794 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 -0.00001 0.00000 -0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00001 0.00001 1.89195 A39 1.98440 0.00000 0.00000 -0.00001 -0.00001 1.98439 A40 2.14169 0.00000 0.00001 0.00002 0.00003 2.14173 A41 2.15702 0.00000 -0.00001 -0.00001 -0.00002 2.15701 A42 1.92615 0.00000 0.00000 -0.00001 -0.00001 1.92614 A43 2.11201 0.00000 0.00000 0.00001 0.00001 2.11202 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00001 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11429 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00001 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 -0.00001 0.00001 0.00000 2.09871 A53 2.07747 0.00000 0.00001 -0.00001 0.00001 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00001 0.00001 2.10114 A56 2.09279 0.00000 0.00000 -0.00001 -0.00001 2.09278 A57 2.09239 0.00000 0.00001 -0.00002 0.00000 2.09238 A58 2.09505 0.00000 -0.00002 0.00002 0.00000 2.09505 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00001 0.00001 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00001 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09787 A67 2.14015 0.00000 0.00001 0.00001 0.00001 2.14016 A68 2.04462 0.00000 -0.00001 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 -0.00001 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00001 2.10242 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08219 A81 2.08492 0.00000 0.00000 -0.00001 -0.00001 2.08491 A82 2.05093 0.00000 0.00000 0.00001 0.00001 2.05094 A83 2.14729 0.00000 0.00000 -0.00001 0.00000 2.14729 A84 3.14013 0.00000 -0.00002 0.00005 0.00003 3.14015 A85 3.14383 0.00000 -0.00001 -0.00005 -0.00005 3.14377 D1 -0.00065 0.00000 0.00001 -0.00003 -0.00003 -0.00067 D2 3.12908 0.00000 0.00004 0.00001 0.00005 3.12914 D3 0.00840 0.00000 -0.00001 0.00002 0.00001 0.00842 D4 -3.11026 0.00000 0.00002 0.00000 0.00002 -3.11024 D5 1.21050 0.00000 0.00000 0.00000 0.00000 1.21051 D6 -0.90692 0.00000 0.00001 -0.00001 0.00000 -0.90692 D7 -3.00542 0.00000 -0.00001 0.00000 -0.00002 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 -0.00004 -0.00003 3.08186 D10 -0.00843 0.00000 -0.00001 0.00001 -0.00001 -0.00844 D11 3.13696 0.00000 0.00002 0.00002 0.00004 3.13700 D12 -3.07600 0.00000 -0.00002 0.00005 0.00004 -3.07596 D13 0.06939 0.00000 0.00001 0.00007 0.00009 0.06948 D14 -1.60699 0.00000 -0.00002 0.00004 0.00001 -1.60697 D15 2.53412 0.00000 -0.00002 0.00001 -0.00001 2.53411 D16 0.48833 0.00000 -0.00002 0.00002 0.00000 0.48833 D17 1.45348 0.00000 -0.00002 -0.00001 -0.00003 1.45345 D18 -0.68859 0.00000 -0.00002 -0.00004 -0.00006 -0.68865 D19 -2.73439 0.00000 -0.00001 -0.00003 -0.00005 -2.73443 D20 -0.00302 0.00000 0.00001 -0.00001 0.00000 -0.00302 D21 3.13176 0.00000 0.00000 0.00003 0.00003 3.13180 D22 -0.00179 0.00000 -0.00002 0.00002 -0.00001 -0.00180 D23 -3.13646 0.00000 -0.00001 -0.00003 -0.00004 -3.13650 D24 0.00604 0.00000 0.00002 -0.00001 0.00001 0.00605 D25 -3.13953 0.00000 -0.00001 -0.00003 -0.00004 -3.13957 D26 -0.00732 0.00000 0.00000 0.00004 0.00003 -0.00729 D27 -3.13693 0.00000 -0.00004 -0.00001 -0.00005 -3.13698 D28 0.01421 0.00000 0.00000 -0.00002 -0.00002 0.01419 D29 -3.13893 0.00000 -0.00003 -0.00001 -0.00005 -3.13897 D30 0.92561 0.00000 -0.00001 0.00000 -0.00001 0.92560 D31 3.05054 0.00000 -0.00002 0.00000 -0.00002 3.05053 D32 -1.11677 0.00000 0.00000 0.00001 0.00001 -1.11677 D33 3.05486 0.00000 -0.00002 0.00002 0.00000 3.05487 D34 -1.10339 0.00000 -0.00002 0.00002 0.00000 -1.10339 D35 1.01248 0.00000 -0.00001 0.00003 0.00002 1.01250 D36 -1.13295 0.00000 -0.00001 0.00003 0.00002 -1.13293 D37 0.99199 0.00000 -0.00001 0.00003 0.00002 0.99200 D38 3.10786 0.00000 0.00000 0.00004 0.00004 3.10790 D39 -1.02884 0.00000 0.00000 0.00002 0.00002 -1.02882 D40 1.10300 0.00000 0.00000 0.00001 0.00001 1.10301 D41 -3.11761 0.00000 -0.00001 0.00002 0.00001 -3.11760 D42 3.13694 0.00000 0.00000 0.00003 0.00003 3.13697 D43 -1.01441 0.00000 0.00000 0.00002 0.00002 -1.01439 D44 1.04817 0.00000 -0.00001 0.00003 0.00002 1.04819 D45 1.03323 0.00000 0.00000 0.00002 0.00002 1.03325 D46 -3.11812 0.00000 0.00001 0.00001 0.00001 -3.11810 D47 -1.05554 0.00000 0.00000 0.00002 0.00001 -1.05552 D48 -0.03560 0.00000 -0.00007 -0.00002 -0.00009 -0.03569 D49 -3.14103 0.00000 -0.00002 0.00000 -0.00002 -3.14106 D50 2.03805 0.00000 -0.00008 -0.00003 -0.00011 2.03794 D51 -1.06738 0.00000 -0.00003 -0.00002 -0.00005 -1.06742 D52 -2.13553 0.00000 -0.00008 -0.00002 -0.00010 -2.13563 D53 1.04222 0.00000 -0.00003 0.00000 -0.00003 1.04219 D54 1.00221 0.00000 -0.00002 -0.00004 -0.00005 1.00216 D55 3.10027 0.00000 -0.00001 -0.00004 -0.00005 3.10021 D56 -1.08980 0.00000 -0.00002 -0.00003 -0.00005 -1.08985 D57 -1.13641 0.00000 -0.00001 -0.00003 -0.00003 -1.13644 D58 0.96164 0.00000 -0.00001 -0.00003 -0.00003 0.96161 D59 3.05477 0.00000 -0.00001 -0.00002 -0.00003 3.05473 D60 3.07978 0.00000 -0.00001 -0.00003 -0.00004 3.07974 D61 -1.10536 0.00000 -0.00001 -0.00003 -0.00004 -1.10540 D62 0.98777 0.00000 -0.00001 -0.00002 -0.00004 0.98773 D63 2.36331 0.00000 -0.00001 -0.00002 -0.00003 2.36328 D64 -0.79133 0.00000 0.00003 0.00003 0.00006 -0.79127 D65 -1.77245 0.00000 -0.00001 -0.00003 -0.00004 -1.77249 D66 1.35611 0.00000 0.00003 0.00002 0.00005 1.35615 D67 0.30343 0.00000 0.00000 -0.00004 -0.00003 0.30340 D68 -2.85120 0.00000 0.00004 0.00002 0.00006 -2.85115 D69 -0.01440 0.00000 0.00001 0.00000 0.00000 -0.01440 D70 3.13972 0.00000 0.00004 -0.00001 0.00003 3.13975 D71 3.10203 0.00000 -0.00002 0.00002 -0.00001 3.10203 D72 -0.02703 0.00000 0.00002 0.00001 0.00002 -0.02701 D73 2.82946 0.00000 -0.00003 -0.00007 -0.00010 2.82936 D74 -0.31139 0.00000 -0.00006 -0.00006 -0.00013 -0.31151 D75 -0.32523 0.00000 -0.00007 -0.00006 -0.00013 -0.32536 D76 2.81710 0.00000 -0.00010 -0.00005 -0.00015 2.81695 D77 3.12948 0.00000 -0.00004 -0.00001 -0.00005 3.12943 D78 -0.03276 0.00000 -0.00003 -0.00002 -0.00005 -0.03280 D79 -0.01285 0.00000 -0.00001 -0.00002 -0.00002 -0.01288 D80 3.10810 0.00000 0.00000 -0.00002 -0.00002 3.10808 D81 -3.13307 0.00000 0.00004 0.00000 0.00004 -3.13303 D82 0.00336 0.00000 0.00002 0.00001 0.00004 0.00339 D83 0.00925 0.00000 0.00001 0.00000 0.00001 0.00926 D84 -3.13751 0.00000 -0.00001 0.00002 0.00001 -3.13750 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13868 0.00000 0.00001 -0.00003 -0.00002 3.13866 D87 -3.11392 0.00000 -0.00001 0.00003 0.00002 -3.11390 D88 0.01748 0.00000 0.00000 -0.00002 -0.00002 0.01746 D89 3.14009 0.00000 0.00002 -0.00005 -0.00003 3.14006 D90 0.00201 0.00000 0.00001 -0.00001 -0.00001 0.00200 D91 0.00863 0.00000 0.00001 0.00000 0.00002 0.00865 D92 -3.12945 0.00000 0.00000 0.00003 0.00004 -3.12941 D93 3.13956 0.00000 -0.00002 0.00003 0.00002 3.13957 D94 0.00018 0.00000 0.00001 0.00003 0.00004 0.00022 D95 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13825 0.00000 0.00003 0.00000 0.00002 3.13827 D97 -0.00015 0.00000 0.00000 0.00001 0.00000 -0.00015 D98 -3.13654 0.00000 0.00001 -0.00001 0.00000 -3.13654 D99 3.13922 0.00000 -0.00003 0.00001 -0.00002 3.13920 D100 0.00283 0.00000 -0.00002 -0.00001 -0.00002 0.00280 D101 -3.10667 0.00000 0.00005 0.00002 0.00007 -3.10661 D102 0.02490 0.00000 0.00003 0.00000 0.00004 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13226 0.00000 -0.00002 -0.00001 -0.00003 3.13223 D105 -0.02615 0.00000 -0.00004 -0.00001 -0.00006 -0.02621 D106 3.10463 0.00000 -0.00005 0.00000 -0.00005 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00001 -3.13262 D108 -0.00184 0.00000 0.00000 0.00002 0.00002 -0.00182 D109 3.14068 0.00000 0.00000 -0.00004 -0.00004 3.14064 D110 0.00093 0.00000 0.00000 -0.00001 0.00000 0.00093 D111 0.00920 0.00000 0.00001 -0.00002 -0.00001 0.00919 D112 -3.13055 0.00000 0.00002 0.00000 0.00002 -3.13053 D113 -3.14119 0.00000 0.00000 0.00003 0.00003 -3.14117 D114 -0.00107 0.00000 -0.00001 0.00005 0.00003 -0.00104 D115 -0.00145 0.00000 -0.00001 0.00000 -0.00001 -0.00146 D116 3.13867 0.00000 -0.00002 0.00002 0.00000 3.13867 D117 0.00033 0.00000 0.00001 0.00001 0.00003 0.00035 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D119 -3.13977 0.00000 0.00002 0.00000 0.00002 -3.13976 D120 0.00123 0.00000 0.00001 -0.00001 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 -0.00001 -0.00002 3.13230 D122 0.00134 0.00000 -0.00001 -0.00002 -0.00003 0.00131 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13968 0.00000 0.00000 -0.00002 -0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000672 0.000006 NO RMS Displacement 0.000142 0.000004 NO Predicted change in Energy=-1.094778D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988540 7.925129 6.666745 2 9 0 -2.032125 10.800145 2.837362 3 9 0 2.387705 9.510257 -0.021386 4 8 0 1.075880 8.398689 4.442608 5 7 0 1.120309 11.153775 5.092970 6 7 0 2.125766 10.890829 5.957523 7 7 0 2.739789 12.499560 4.489659 8 7 0 -0.505194 7.357806 6.483450 9 7 0 3.779421 4.284979 11.994613 10 6 0 3.068387 11.722404 5.555569 11 6 0 1.508245 12.107710 4.225986 12 6 0 -0.107288 10.392658 5.135227 13 6 0 -0.066093 9.168015 4.179965 14 6 0 -1.360532 8.308913 4.362909 15 6 0 -1.357675 7.090931 3.428075 16 6 0 -1.491163 7.853053 5.792494 17 6 0 -2.205398 7.240675 8.035364 18 6 0 -0.886416 7.012499 7.763390 19 6 0 2.993050 4.750125 11.280907 20 6 0 0.113062 6.438026 8.683185 21 6 0 -0.104013 6.415816 10.065675 22 6 0 0.834654 5.860939 10.920541 23 6 0 2.016624 5.324513 10.398221 24 6 0 2.249138 5.351228 9.019359 25 6 0 1.301594 5.904901 8.172530 26 6 0 0.048589 9.657487 2.738923 27 6 0 1.174549 9.344592 1.979891 28 6 0 1.292253 9.826428 0.686096 29 6 0 0.322406 10.622824 0.099446 30 6 0 -0.806468 10.941957 0.845707 31 6 0 -0.922005 10.458244 2.137356 32 1 0 4.026212 11.774971 6.052831 33 1 0 0.868691 12.478502 3.437795 34 1 0 0.945555 7.984809 5.312576 35 1 0 -2.220502 8.939477 4.125006 36 1 0 -2.753239 7.027884 8.941039 37 1 0 -1.004585 6.851889 10.484431 38 1 0 0.662348 5.848986 11.990672 39 1 0 3.167249 4.937603 8.617996 40 1 0 1.476088 5.923178 7.103232 41 1 0 1.956070 8.733299 2.410562 42 1 0 0.450954 10.983049 -0.913953 43 1 0 -1.596982 11.561122 0.438673 44 1 0 -0.943582 11.046097 4.882783 45 1 0 -0.223664 10.055629 6.165890 46 1 0 -0.469821 6.482180 3.610057 47 1 0 -2.246565 6.478225 3.596288 48 1 0 -1.352100 7.411001 2.383721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883094 0.000000 3 F 8.726267 5.419516 0.000000 4 O 4.657312 4.243053 4.783691 0.000000 5 N 5.457432 3.892385 5.519427 2.831155 0.000000 6 N 5.954367 5.199200 6.141819 3.099675 1.351864 7 N 7.647148 5.328158 5.423046 4.425827 2.190396 8 N 2.553911 5.241676 7.437392 2.783571 4.357186 9 N 9.351051 12.652142 13.176670 9.014684 10.093756 10 C 7.234664 5.852729 6.038158 4.031854 2.081428 11 C 6.608506 4.021470 5.055727 3.740414 1.346160 12 C 4.090948 3.025099 5.796057 2.419818 1.445019 13 C 4.033551 2.886471 4.877459 1.401765 2.486840 14 C 2.846992 2.997426 5.891905 2.439368 3.844581 15 C 3.720832 3.816031 5.637357 2.943077 5.041724 16 C 1.735410 4.208419 7.182837 2.951207 4.266601 17 C 1.718984 6.302307 9.547713 5.001569 5.918646 18 C 2.540561 6.318596 8.806895 4.098747 5.320550 19 C 8.194545 11.539002 12.278726 7.984353 9.099696 20 C 3.987160 7.602865 9.506953 4.770086 6.011862 21 C 4.706512 8.671128 10.841265 6.078061 6.976749 22 C 6.080499 9.897068 11.638524 6.961465 7.877582 23 C 6.763045 10.175534 11.235050 6.767931 7.932803 24 C 6.292299 9.286387 9.952476 5.622296 7.096502 25 C 4.975336 7.971268 9.017676 4.492466 6.088287 26 C 5.258611 2.375864 3.621112 2.354239 2.988142 27 C 6.427502 3.624452 2.346125 2.639969 3.601020 28 C 7.596597 4.077691 1.341831 4.024504 4.605643 29 C 7.833858 3.615446 2.349014 4.937362 5.084667 30 C 6.909933 2.342870 3.606155 4.790526 4.668681 31 C 5.585928 1.356198 4.063622 3.680692 3.659297 32 H 8.025268 6.927697 6.686535 4.764091 3.122738 33 H 6.785098 3.404723 4.804562 4.206834 2.134905 34 H 4.161062 4.787419 5.732184 0.972177 3.181370 35 H 2.842397 2.270594 6.225266 3.355512 4.123238 36 H 2.456181 7.211437 10.626219 6.064416 6.843609 37 H 4.434258 8.667307 11.355472 6.574539 7.217289 38 H 6.781117 10.749755 12.675618 7.977799 8.713714 39 H 7.115225 9.737485 9.805905 5.812643 7.433477 40 H 4.912355 7.368176 8.028597 3.656125 5.614880 41 H 6.573994 4.512174 2.589274 2.239622 3.708438 42 H 8.868369 4.502389 2.591679 5.980149 6.046511 43 H 7.344778 2.553850 4.505045 5.759919 5.404820 44 H 4.135796 2.330057 6.124308 3.358683 2.077359 45 H 3.526248 3.860561 6.737882 2.721023 2.040428 46 H 4.215375 4.656465 5.524679 2.599104 5.152799 47 H 3.474444 4.393284 6.614926 3.929769 5.952870 48 H 4.613736 3.486333 4.917068 3.333111 5.240343 6 7 8 9 10 6 N 0.000000 7 N 2.262667 0.000000 8 N 4.436304 6.398652 0.000000 9 N 9.100455 11.175174 7.627130 0.000000 10 C 1.319704 1.359453 5.716743 9.863171 0.000000 11 C 2.204620 1.319004 5.631311 11.256328 2.085736 12 C 2.431229 3.600228 3.344602 9.973035 3.468404 13 C 3.306364 4.366701 2.962382 9.985026 4.271084 14 C 4.622051 5.864317 2.476470 10.042613 5.717489 15 C 5.742098 6.868001 3.183278 10.375389 6.750318 16 C 4.726255 6.417816 1.301854 8.886871 5.984773 17 C 6.033244 8.042560 2.304963 7.760789 7.351741 18 C 5.232192 7.346735 1.379426 6.863865 6.534381 19 C 8.173056 10.307227 6.484852 1.159360 9.022075 20 C 5.595325 7.824804 2.463143 5.389188 6.814732 21 C 6.471056 8.728752 3.725672 4.831389 7.652781 22 C 7.183196 9.437005 4.870686 3.508409 8.254045 23 C 7.121487 9.322841 5.081267 2.595487 8.092619 24 C 6.330658 8.476884 4.247768 3.511522 7.298006 25 C 5.517698 7.689049 2.868520 4.834469 6.619168 26 C 4.024323 4.287775 4.429073 11.333611 4.616985 27 C 4.372324 4.324666 5.201047 11.518667 4.693195 28 C 5.442024 4.869095 6.552421 12.836519 5.519161 29 C 6.135225 5.351621 7.218086 13.914533 6.206348 30 C 5.893324 5.317937 6.687380 13.771124 6.148691 31 C 4.906089 4.807186 5.354902 12.545043 5.404212 32 H 2.098211 2.150214 6.342746 9.563768 1.080492 33 H 3.232642 2.146595 6.114336 12.199398 3.145682 34 H 3.202156 4.927418 1.966914 8.146726 4.305238 35 H 5.104502 6.116507 3.317563 10.935911 6.145205 36 H 6.901333 8.940211 3.346984 7.715146 8.209217 37 H 6.826788 9.047310 4.063643 5.635281 8.037705 38 H 7.997541 10.237729 5.828309 3.487445 9.038618 39 H 6.603310 8.626070 4.888814 3.493167 7.444579 40 H 5.139289 7.188637 2.523443 5.649305 6.209807 41 H 4.155077 4.372824 4.953606 10.722229 4.479182 42 H 7.073236 6.061154 8.293261 14.918911 7.017999 43 H 6.690729 6.008223 7.443064 14.676093 6.926349 44 H 3.255775 3.979237 4.044479 10.890253 4.123824 45 H 2.502158 4.191015 2.730998 9.126834 3.740084 46 H 5.628841 6.876348 3.004057 9.653213 6.615427 47 H 6.645583 7.868819 3.484500 10.566679 7.719385 48 H 6.080856 6.860901 4.186629 11.334627 6.941867 11 12 13 14 15 11 C 0.000000 12 C 2.525484 0.000000 13 C 3.335036 1.553697 0.000000 14 C 4.762298 2.551291 1.564319 0.000000 15 C 5.832515 3.921637 2.558867 1.535384 0.000000 16 C 5.436221 2.965924 2.521943 1.506183 2.487795 17 C 7.210446 4.769472 4.812002 3.916869 4.687021 18 C 6.648970 4.351983 4.261468 3.669980 4.361559 19 C 10.301000 8.900543 8.905026 8.915007 9.277669 20 C 7.345643 5.317488 5.269148 4.933203 5.495956 21 C 8.312581 6.334399 6.497509 6.138747 6.788607 22 C 9.181118 7.409021 7.561974 7.335800 7.902925 23 C 9.185134 7.608955 7.601113 7.532385 7.942862 24 C 8.317174 6.786401 6.583911 6.592432 6.877363 25 C 7.354778 5.599119 5.334703 5.232534 5.566708 26 C 3.216449 2.511383 1.526216 2.538031 3.006613 27 C 3.576467 3.563382 2.531936 3.630157 3.686243 28 C 4.216838 4.698308 3.806013 4.781116 4.692922 29 C 4.543064 5.059318 4.349487 5.134547 5.135826 30 C 4.259479 4.380704 3.848676 4.428388 4.669353 31 C 3.604057 3.107297 2.563109 3.124902 3.632432 32 H 3.128616 4.454056 5.201040 6.624682 7.603672 33 H 1.080630 2.860867 3.519086 4.817753 5.829471 34 H 4.300652 2.633946 1.925154 2.514945 3.107287 35 H 4.894022 2.756439 2.167194 1.092592 2.155761 36 H 8.136129 5.727736 5.871008 4.953781 5.687208 37 H 8.550210 6.477358 6.781703 6.302591 7.069227 38 H 10.008872 8.260413 8.517847 8.265958 8.884873 39 H 8.570442 7.253269 6.931595 7.069109 7.214363 40 H 6.821145 5.133846 4.631715 4.609503 4.785461 41 H 3.857844 3.799305 2.721931 3.871900 3.835833 42 H 5.366721 6.103505 5.432282 6.186902 6.105156 43 H 4.927975 5.063805 4.697643 5.102195 5.382973 44 H 2.751337 1.090916 2.188866 2.817143 4.234500 45 H 3.312668 1.090596 2.180959 2.755762 4.191783 46 H 5.994889 4.213005 2.775157 2.167281 1.091779 47 H 6.796044 4.718858 3.511425 2.173518 1.092625 48 H 5.799533 4.243892 2.822659 2.173362 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432202 0.000000 18 C 2.226360 1.365924 0.000000 19 C 7.736860 6.615154 5.704517 0.000000 20 C 3.596100 2.537553 1.474788 4.229834 0.000000 21 C 4.716981 3.036178 2.503738 3.720633 1.399605 22 C 5.972839 4.412463 3.775682 2.454068 2.420637 23 C 6.317499 5.203868 4.268404 1.436128 2.793708 24 C 5.537295 4.937727 3.764170 2.455469 2.420116 25 C 4.154439 3.755277 2.486274 3.722437 1.399142 26 C 3.866667 6.242894 5.754603 10.281903 6.760424 27 C 4.885351 7.247018 6.567731 10.532092 7.383023 28 C 6.141410 8.539990 7.921672 11.870618 8.764998 29 C 6.585701 8.989300 8.557554 12.909144 9.551803 30 C 5.872039 8.206563 7.956216 12.714894 9.086088 31 C 4.524488 6.840055 6.597475 11.467990 7.751219 32 H 6.774264 7.957591 7.052735 8.817521 7.121411 33 H 5.701605 7.617251 7.188071 11.214060 8.035699 34 H 2.487021 4.230345 3.210606 7.090584 3.800866 35 H 2.119615 4.263456 4.327917 9.794831 5.699103 36 H 3.490999 1.079655 2.207288 6.609312 2.937704 37 H 4.822173 2.755183 2.728337 4.586161 2.159839 38 H 6.860852 5.079884 4.649983 2.672721 3.404137 39 H 6.179329 5.874431 4.633330 2.675180 3.403465 40 H 3.774524 4.019703 2.684000 4.596759 2.149223 41 H 4.908738 7.154310 6.300290 9.778754 6.928980 42 H 7.651479 10.057428 9.635876 13.929329 10.624334 43 H 6.513400 8.760488 8.651379 13.601916 9.856082 44 H 3.364959 5.100215 4.956922 9.801650 6.065796 45 H 2.568524 3.917419 3.500269 8.041083 4.420092 46 H 2.772267 4.813615 4.207727 8.592638 5.106694 47 H 2.698908 4.504267 4.415902 9.460088 5.607671 48 H 3.440129 5.718234 5.414472 10.252829 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385560 0.000000 23 C 2.408034 1.399152 0.000000 24 C 2.786654 2.423853 1.398583 0.000000 25 C 2.412626 2.787746 2.408696 1.386186 0.000000 26 C 8.013302 9.053758 9.017353 7.926548 6.721310 27 C 8.694386 9.601385 9.366878 8.164301 7.084941 28 C 10.077616 10.985370 10.729273 9.507171 8.451340 29 C 10.826194 11.833598 11.705009 10.538826 9.401718 30 C 10.295010 11.402294 11.435736 10.363473 9.137735 31 C 8.936922 10.068038 10.160345 9.137818 7.880396 32 H 7.866526 8.297977 8.033012 7.295393 6.809875 33 H 9.034994 9.989234 10.047131 9.157376 8.112790 34 H 5.114224 5.997699 5.838505 4.730255 3.554169 35 H 6.792639 8.061679 8.388947 7.537102 6.164111 36 H 2.942420 4.260653 5.270336 5.276465 4.277075 37 H 1.084687 2.134238 3.386446 3.871063 3.400020 38 H 2.148072 1.083980 2.155235 3.405050 3.871688 39 H 3.870664 3.405182 2.154725 1.084023 2.148202 40 H 3.393446 3.871325 3.392275 2.143893 1.083596 41 H 8.259263 9.051396 8.684825 7.429704 6.452012 42 H 11.904614 12.901104 12.745023 11.559479 10.443915 43 H 11.017364 12.176802 12.294146 11.268700 10.010351 44 H 7.000483 8.154907 8.480531 7.728924 6.503473 45 H 5.335811 6.428232 6.731639 6.032281 4.856085 46 H 6.466315 7.451897 7.321323 6.158923 4.928217 47 H 6.815233 7.969920 8.110001 7.133805 5.818946 48 H 7.846053 8.947731 8.940578 7.825808 6.543756 26 27 28 29 30 26 C 0.000000 27 C 1.393492 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823772 2.428188 1.385283 0.000000 30 C 2.442387 2.786105 2.382123 1.390362 0.000000 31 C 1.394685 2.379192 2.721817 2.393475 1.384083 32 H 5.593497 5.534218 6.330339 7.105520 7.152821 33 H 3.019787 3.469932 3.845094 3.858308 3.447615 34 H 3.197826 3.606693 4.991601 5.875727 5.636243 35 H 2.754186 4.036336 4.995221 5.050265 4.094292 36 H 7.295977 8.321792 9.609471 10.027808 9.200233 37 H 8.305025 9.126302 10.494318 11.127837 10.472484 38 H 10.023783 10.615900 12.000427 12.818203 12.341233 39 H 8.158851 8.213211 9.504276 10.629231 10.594866 40 H 5.918616 6.168114 7.513241 8.512971 8.339954 41 H 2.144861 1.081633 2.146943 3.403001 3.867629 42 H 3.906727 3.403302 2.146093 1.083173 2.163146 43 H 3.409235 3.869075 3.379062 2.163222 1.083492 44 H 2.740214 3.975976 4.909046 4.966105 4.040746 45 H 3.460742 4.470253 5.690226 6.117323 5.424905 46 H 3.333196 3.681684 4.778959 5.486068 5.257811 47 H 4.013790 4.746875 5.674761 6.000435 5.437323 48 H 2.671104 3.207149 3.963435 4.282253 3.889840 31 32 33 34 35 31 C 0.000000 32 H 6.445895 0.000000 33 H 2.996527 4.159725 0.000000 34 H 4.437080 4.940016 4.869702 0.000000 35 H 2.818422 7.125867 4.747639 3.513635 0.000000 36 H 7.836509 8.765703 8.550632 5.269015 5.208855 37 H 9.093199 8.317737 9.209942 5.642219 6.802849 38 H 10.992873 9.038299 10.823344 7.017044 8.929202 39 H 9.444478 7.353061 9.433082 5.014697 8.076498 40 H 7.139860 6.469155 7.535028 2.781769 5.624293 41 H 3.366510 5.177199 4.032884 3.162762 4.519467 42 H 3.386875 7.870558 4.620453 6.928473 6.058380 43 H 2.134821 7.948888 3.989469 6.558159 4.566274 44 H 2.807740 5.157434 2.724722 3.622851 2.577325 45 H 4.108389 4.585888 3.808682 2.526561 3.065676 46 H 4.264083 7.361732 6.146313 2.675771 3.060778 47 H 4.441114 8.569589 6.762638 3.924929 2.517535 48 H 3.087291 7.837911 5.632278 3.766519 2.474355 36 37 38 39 40 36 H 0.000000 37 H 2.338979 0.000000 38 H 4.728244 2.460334 0.000000 39 H 6.286955 4.955025 4.298848 0.000000 40 H 4.741847 4.295200 4.955274 2.475054 0.000000 41 H 8.230016 8.802985 10.088185 7.376077 5.490749 42 H 11.091936 12.210988 13.890019 11.609640 9.535641 43 H 9.704504 11.110584 13.083644 11.552932 9.254541 44 H 5.990854 6.998112 8.950478 8.256177 6.085187 45 H 4.823633 5.433561 7.239402 6.610999 4.565623 46 H 5.825045 6.905047 8.480415 6.379141 4.037489 47 H 5.396777 7.009183 8.906368 7.543239 5.144403 48 H 6.716278 8.127415 9.939386 8.087546 5.699654 41 42 43 44 45 41 H 0.000000 42 H 4.287091 0.000000 43 H 4.950667 2.521469 0.000000 44 H 4.457454 5.962453 4.521316 0.000000 45 H 4.538974 7.172126 6.078942 1.773605 0.000000 46 H 3.520124 6.447660 6.092932 4.761683 4.400274 47 H 4.914616 6.921873 6.018998 4.921208 4.846937 48 H 3.562749 5.185092 4.589846 4.430138 4.751024 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773422 1.772134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329306 0.0729445 0.0654506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6049301088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5624799598 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000245 0.000025 -0.000053 Rot= 1.000000 -0.000002 0.000003 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3660 3658. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3660 3658. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000004847 -0.000000096 -0.000003541 2 9 -0.000001442 0.000002288 0.000000230 3 9 -0.000000051 -0.000000751 -0.000001044 4 8 -0.000001622 -0.000001106 0.000000977 5 7 0.000005262 -0.000001911 0.000007361 6 7 0.000000744 0.000004459 -0.000003284 7 7 0.000003151 0.000000653 0.000006065 8 7 -0.000001617 -0.000005522 0.000002828 9 7 -0.000000952 -0.000003403 0.000001393 10 6 0.000002543 -0.000005572 0.000000298 11 6 -0.000009579 0.000000951 -0.000006329 12 6 -0.000001870 0.000003711 0.000000546 13 6 -0.000001953 -0.000000536 -0.000001558 14 6 -0.000001969 0.000002926 0.000000787 15 6 -0.000001271 -0.000000484 -0.000001923 16 6 0.000003237 0.000003554 0.000005982 17 6 0.000008241 0.000000485 -0.000003307 18 6 0.000000871 0.000001150 0.000000022 19 6 0.000000589 0.000000764 -0.000009200 20 6 -0.000003652 0.000001080 -0.000003602 21 6 -0.000003462 -0.000000235 -0.000000111 22 6 0.000004041 0.000000454 -0.000001070 23 6 -0.000000569 -0.000001793 0.000001040 24 6 0.000001603 -0.000002878 0.000004362 25 6 0.000001065 -0.000000694 -0.000002266 26 6 0.000002168 -0.000000044 0.000000595 27 6 -0.000002023 0.000001739 0.000001269 28 6 0.000002498 0.000001139 0.000003584 29 6 -0.000002079 0.000000889 -0.000001157 30 6 -0.000002180 0.000002857 0.000000508 31 6 0.000003113 -0.000002853 0.000002034 32 1 0.000001332 0.000000810 0.000001970 33 1 0.000001105 0.000000397 -0.000000622 34 1 0.000000740 0.000000402 -0.000001097 35 1 0.000002275 0.000000044 0.000001190 36 1 -0.000001347 -0.000000952 0.000001423 37 1 0.000000221 -0.000001671 -0.000001800 38 1 -0.000001279 -0.000002274 -0.000000062 39 1 -0.000001400 -0.000000339 -0.000001232 40 1 -0.000001085 -0.000000779 0.000001030 41 1 0.000000616 0.000000283 -0.000000688 42 1 -0.000000100 0.000002480 -0.000000178 43 1 -0.000000122 0.000002100 0.000000156 44 1 0.000002387 -0.000001462 -0.000000452 45 1 -0.000001039 -0.000001197 0.000000148 46 1 -0.000000414 -0.000000349 -0.000000842 47 1 0.000000592 0.000001169 -0.000001155 48 1 -0.000000473 0.000000117 0.000000722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009579 RMS 0.000002568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006038 RMS 0.000001463 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 DE= 4.30D-10 DEPred=-1.09D-09 R=-3.93D-01 Trust test=-3.93D-01 RLast= 4.68D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00166 0.00232 0.00332 0.00521 Eigenvalues --- 0.00596 0.00727 0.00798 0.00896 0.01310 Eigenvalues --- 0.01383 0.01540 0.01622 0.01668 0.01773 Eigenvalues --- 0.01881 0.01923 0.02036 0.02123 0.02129 Eigenvalues --- 0.02164 0.02173 0.02190 0.02222 0.02233 Eigenvalues --- 0.02273 0.02297 0.02360 0.02514 0.02650 Eigenvalues --- 0.02758 0.02949 0.03418 0.03951 0.04244 Eigenvalues --- 0.04459 0.04532 0.05013 0.05367 0.05376 Eigenvalues --- 0.05491 0.05550 0.05713 0.06129 0.06694 Eigenvalues --- 0.07538 0.07918 0.07959 0.08381 0.09856 Eigenvalues --- 0.11741 0.12306 0.12671 0.13271 0.13958 Eigenvalues --- 0.14407 0.15069 0.15136 0.15645 0.15699 Eigenvalues --- 0.15806 0.15890 0.15911 0.16081 0.16185 Eigenvalues --- 0.16925 0.17235 0.17915 0.18468 0.19316 Eigenvalues --- 0.19964 0.20523 0.20974 0.21341 0.21888 Eigenvalues --- 0.22300 0.22372 0.22798 0.23722 0.23901 Eigenvalues --- 0.24179 0.24645 0.25032 0.26239 0.26674 Eigenvalues --- 0.27024 0.28594 0.29012 0.30105 0.31110 Eigenvalues --- 0.31411 0.31716 0.32389 0.33056 0.33530 Eigenvalues --- 0.34102 0.34354 0.34437 0.34608 0.34851 Eigenvalues --- 0.34991 0.35376 0.35458 0.35569 0.35628 Eigenvalues --- 0.35733 0.36066 0.36161 0.36349 0.37328 Eigenvalues --- 0.37399 0.37899 0.39342 0.39946 0.40527 Eigenvalues --- 0.41717 0.42119 0.42704 0.43067 0.44687 Eigenvalues --- 0.45205 0.46300 0.46780 0.47048 0.47849 Eigenvalues --- 0.48121 0.48564 0.49186 0.49590 0.50500 Eigenvalues --- 0.51173 0.51925 0.53089 0.54966 0.59045 Eigenvalues --- 0.62293 0.64959 1.26778 Eigenvalue 1 is 6.28D-11 Eigenvector: D67 D65 D63 D14 D6 1 -0.26536 -0.26284 -0.26028 0.21522 0.20526 D5 D17 D15 D50 D52 1 0.20295 0.19793 0.18880 -0.18415 -0.17914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 138 137 136 135 134 RFO step: Lambda=-1.11643519D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02925 0.02162 0.68599 0.17707 0.08608 Iteration 1 RMS(Cart)= 0.00006487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56284 0.00000 0.00001 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55465 0.00000 -0.00001 0.00000 -0.00001 2.55464 R8 2.54387 0.00000 0.00001 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 -0.00001 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00001 0.00001 0.00000 0.00002 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60674 -0.00001 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00000 2.93606 R19 2.06153 0.00000 -0.00001 0.00000 -0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 0.00000 2.88413 R23 2.90145 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06470 0.00000 -0.00001 0.00000 0.00000 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78694 0.00000 -0.00001 0.00000 -0.00001 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 -0.00001 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 0.00000 -0.00001 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00001 0.00000 0.00001 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56226 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86722 0.00000 0.00001 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10679 0.00000 0.00002 0.00000 0.00002 2.10681 A5 2.26127 0.00000 -0.00002 0.00000 -0.00002 2.26125 A6 1.78635 0.00000 0.00001 0.00000 0.00001 1.78636 A7 1.78502 0.00000 0.00001 0.00000 0.00001 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01129 0.00000 -0.00001 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00001 0.00000 0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92927 0.00000 -0.00002 0.00000 -0.00002 1.92926 A13 2.14403 0.00000 0.00002 0.00000 0.00002 2.14405 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95483 0.00000 0.00001 0.00000 0.00001 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90603 A17 1.85570 0.00000 0.00002 -0.00001 0.00001 1.85571 A18 1.92855 0.00000 -0.00002 0.00000 -0.00002 1.92853 A19 1.91802 0.00000 -0.00001 0.00001 0.00001 1.91803 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91664 0.00000 0.00001 0.00000 0.00001 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A25 1.90681 0.00000 0.00000 0.00001 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00001 0.00000 0.00001 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88482 0.00000 -0.00001 0.00000 -0.00001 1.88481 A30 1.91555 0.00000 0.00001 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88923 0.00000 0.00000 0.00000 -0.00001 1.88922 A33 1.92020 0.00000 0.00001 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 -0.00001 0.00000 -0.00001 1.89194 A39 1.98439 0.00000 0.00001 0.00000 0.00001 1.98440 A40 2.14173 0.00000 -0.00002 0.00000 -0.00002 2.14171 A41 2.15701 0.00000 0.00001 0.00000 0.00001 2.15702 A42 1.92614 0.00000 0.00001 0.00000 0.00001 1.92615 A43 2.11202 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 -0.00001 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00001 0.00000 0.00001 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 -0.00001 0.00000 -0.00001 2.10113 A56 2.09278 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09238 0.00000 0.00001 0.00000 0.00001 2.09240 A58 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10036 0.00000 -0.00001 0.00000 -0.00001 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00001 0.00000 0.00001 2.09788 A67 2.14016 0.00000 -0.00001 0.00000 -0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00001 0.00000 0.00001 2.08731 A71 2.10242 0.00000 -0.00001 0.00000 -0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 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0.00005 0.00008 0.30348 D68 -2.85115 0.00000 -0.00001 0.00004 0.00003 -2.85112 D69 -0.01440 0.00000 0.00000 0.00001 0.00001 -0.01439 D70 3.13975 0.00000 0.00001 0.00000 0.00002 3.13977 D71 3.10203 0.00000 -0.00002 0.00001 -0.00001 3.10202 D72 -0.02701 0.00000 -0.00001 0.00000 0.00000 -0.02701 D73 2.82936 0.00000 0.00006 -0.00003 0.00004 2.82940 D74 -0.31151 0.00000 0.00006 -0.00002 0.00004 -0.31147 D75 -0.32536 0.00000 0.00005 -0.00002 0.00003 -0.32533 D76 2.81695 0.00000 0.00005 -0.00001 0.00003 2.81698 D77 3.12943 0.00000 0.00001 0.00000 0.00001 3.12944 D78 -0.03280 0.00000 0.00002 0.00000 0.00002 -0.03278 D79 -0.01288 0.00000 0.00001 0.00000 0.00001 -0.01287 D80 3.10808 0.00000 0.00002 0.00000 0.00002 3.10809 D81 -3.13303 0.00000 0.00000 -0.00001 -0.00001 -3.13304 D82 0.00339 0.00000 -0.00001 0.00000 -0.00001 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13750 0.00000 -0.00001 0.00000 -0.00001 -3.13750 D85 0.00730 0.00000 -0.00002 0.00000 -0.00001 0.00729 D86 3.13866 0.00000 0.00003 0.00000 0.00003 3.13869 D87 -3.11390 0.00000 -0.00003 0.00000 -0.00002 -3.11392 D88 0.01746 0.00000 0.00002 0.00000 0.00002 0.01748 D89 3.14006 0.00000 0.00004 0.00001 0.00005 3.14011 D90 0.00200 0.00000 0.00001 0.00000 0.00002 0.00201 D91 0.00865 0.00000 0.00000 0.00001 0.00001 0.00866 D92 -3.12941 0.00000 -0.00003 0.00001 -0.00002 -3.12943 D93 3.13957 0.00000 -0.00003 -0.00001 -0.00005 3.13953 D94 0.00022 0.00000 -0.00003 -0.00001 -0.00004 0.00018 D95 -0.00556 0.00000 0.00000 0.00000 -0.00001 -0.00557 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13920 0.00000 -0.00001 0.00000 -0.00001 3.13919 D100 0.00280 0.00000 0.00001 0.00000 0.00000 0.00280 D101 -3.10661 0.00000 -0.00002 -0.00001 -0.00003 -3.10664 D102 0.02493 0.00000 -0.00001 -0.00001 -0.00002 0.02492 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13223 0.00000 0.00001 0.00000 0.00001 3.13225 D105 -0.02621 0.00000 0.00002 0.00000 0.00002 -0.02619 D106 3.10458 0.00000 0.00000 0.00001 0.00002 3.10460 D107 -3.13262 0.00000 0.00000 -0.00001 -0.00001 -3.13262 D108 -0.00182 0.00000 -0.00001 0.00000 -0.00001 -0.00183 D109 3.14064 0.00000 0.00004 -0.00001 0.00003 3.14067 D110 0.00093 0.00000 0.00001 0.00000 0.00001 0.00093 D111 0.00919 0.00000 0.00002 -0.00001 0.00002 0.00920 D112 -3.13053 0.00000 0.00000 0.00000 -0.00001 -3.13053 D113 -3.14117 0.00000 -0.00003 0.00001 -0.00002 -3.14119 D114 -0.00104 0.00000 -0.00004 0.00001 -0.00004 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13867 0.00000 -0.00002 0.00000 -0.00001 3.13866 D117 0.00035 0.00000 -0.00001 0.00000 -0.00002 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00001 0.00000 0.00001 0.00123 D121 3.13230 0.00000 0.00001 0.00001 0.00002 3.13232 D122 0.00131 0.00000 0.00002 0.00000 0.00002 0.00133 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13969 0.00000 0.00002 0.00000 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.698044D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988537 7.925086 6.666712 2 9 0 -2.032078 10.800202 2.837404 3 9 0 2.387595 9.510110 -0.021493 4 8 0 1.075899 8.398668 4.442588 5 7 0 1.120347 11.153769 5.092990 6 7 0 2.125766 10.890879 5.957593 7 7 0 2.739807 12.499597 4.489732 8 7 0 -0.505171 7.357808 6.483457 9 7 0 3.779354 4.284907 11.994638 10 6 0 3.068385 11.722465 5.555664 11 6 0 1.508283 12.107696 4.225995 12 6 0 -0.107253 10.392657 5.135222 13 6 0 -0.066065 9.168012 4.179959 14 6 0 -1.360511 8.308932 4.362915 15 6 0 -1.357703 7.090957 3.428065 16 6 0 -1.491131 7.853066 5.792501 17 6 0 -2.205387 7.240653 8.035341 18 6 0 -0.886402 7.012496 7.763388 19 6 0 2.993050 4.750116 11.280899 20 6 0 0.113069 6.438033 8.683185 21 6 0 -0.104035 6.415778 10.065668 22 6 0 0.834640 5.860920 10.920540 23 6 0 2.016638 5.324543 10.398230 24 6 0 2.249178 5.351306 9.019379 25 6 0 1.301632 5.904966 8.172544 26 6 0 0.048606 9.657482 2.738918 27 6 0 1.174528 9.344543 1.979847 28 6 0 1.292194 9.826353 0.686040 29 6 0 0.322349 10.622776 0.099412 30 6 0 -0.806482 10.941963 0.845716 31 6 0 -0.921984 10.458258 2.137374 32 1 0 4.026175 11.775100 6.052989 33 1 0 0.868767 12.478444 3.437750 34 1 0 0.945592 7.984809 5.312568 35 1 0 -2.220467 8.939522 4.125038 36 1 0 -2.753238 7.027846 8.941009 37 1 0 -1.004641 6.851793 10.484409 38 1 0 0.662296 5.848912 11.990665 39 1 0 3.167306 4.937722 8.618015 40 1 0 1.476142 5.923272 7.103251 41 1 0 1.956047 8.733226 2.410485 42 1 0 0.450870 10.982992 -0.913996 43 1 0 -1.596988 11.561156 0.438707 44 1 0 -0.943530 11.046099 4.882742 45 1 0 -0.223668 10.055636 6.165883 46 1 0 -0.469880 6.482159 3.610044 47 1 0 -2.246623 6.478290 3.596259 48 1 0 -1.352105 7.411035 2.383715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883103 0.000000 3 F 8.726234 5.419515 0.000000 4 O 4.657321 4.243053 4.783709 0.000000 5 N 5.457465 3.892360 5.519553 2.831179 0.000000 6 N 5.954400 5.199180 6.142031 3.099770 1.351857 7 N 7.647177 5.328135 5.423305 4.425881 2.190393 8 N 2.553917 5.241681 7.437396 2.783580 4.357181 9 N 9.351045 12.652144 13.176765 9.014719 10.093777 10 C 7.234695 5.852711 6.038433 4.031943 2.081426 11 C 6.608534 4.021428 5.055868 3.740422 1.346162 12 C 4.090985 3.025064 5.796108 2.419831 1.445019 13 C 4.033565 2.886470 4.877466 1.401764 2.486851 14 C 2.846978 2.997434 5.891872 2.439363 3.844576 15 C 3.720782 3.816040 5.637287 2.943091 5.041741 16 C 1.735412 4.208423 7.182815 2.951201 4.266589 17 C 1.718988 6.302299 9.547696 5.001571 5.918650 18 C 2.540569 6.318592 8.806901 4.098757 5.320546 19 C 8.194543 11.538980 12.278770 7.984353 9.099671 20 C 3.987160 7.602850 9.506973 4.770094 6.011845 21 C 4.706513 8.671120 10.841306 6.078086 6.976761 22 C 6.080503 9.897053 11.638571 6.961482 7.877577 23 C 6.763048 10.175511 11.235088 6.767932 7.932766 24 C 6.292300 9.286357 9.952495 5.622278 7.096433 25 C 4.975335 7.971240 9.017683 4.492447 6.088222 26 C 5.258612 2.375870 3.621112 2.354237 2.988170 27 C 6.427492 3.624454 2.346126 2.639981 3.601095 28 C 7.596572 4.077687 1.341833 4.024515 4.605732 29 C 7.833832 3.615440 2.349018 4.937375 5.084739 30 C 6.909913 2.342862 3.606159 4.790531 4.668711 31 C 5.585920 1.356199 4.063620 3.680687 3.659306 32 H 8.025301 6.927687 6.686887 4.764222 3.122737 33 H 6.785136 3.404676 4.804603 4.206801 2.134918 34 H 4.161087 4.787420 5.732200 0.972175 3.181361 35 H 2.842379 2.270599 6.225232 3.355501 4.123210 36 H 2.456183 7.211431 10.626205 6.064423 6.843621 37 H 4.434255 8.667309 11.355522 6.574577 7.217338 38 H 6.781118 10.749749 12.675684 7.977831 8.713739 39 H 7.115218 9.737439 9.805905 5.812601 7.433376 40 H 4.912350 7.368141 8.028582 3.656079 5.614788 41 H 6.573999 4.512183 2.589266 2.239650 3.708538 42 H 8.868339 4.502382 2.591688 5.980165 6.046589 43 H 7.344756 2.553840 4.505050 5.759923 5.404833 44 H 4.135858 2.329981 6.124310 3.358677 2.077351 45 H 3.526269 3.860505 6.737946 2.721059 2.040435 46 H 4.215315 4.656493 5.524646 2.599148 5.152853 47 H 3.474382 4.393269 6.614834 3.929793 5.952881 48 H 4.613699 3.486352 4.916959 3.333104 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436322 6.398657 0.000000 9 N 9.100502 11.175214 7.627122 0.000000 10 C 1.319701 1.359452 5.716758 9.863221 0.000000 11 C 2.204623 1.319012 5.631303 11.256359 2.085747 12 C 2.431234 3.600223 3.344605 9.973059 3.468406 13 C 3.306414 4.366730 2.962390 9.985047 4.271132 14 C 4.622075 5.864329 2.476478 10.042619 5.717515 15 C 5.742167 6.868050 3.183307 10.375425 6.750393 16 C 4.726258 6.417811 1.301852 8.886860 5.984775 17 C 6.033248 8.042560 2.304952 7.760772 7.351741 18 C 5.232199 7.346733 1.379421 6.863854 6.534385 19 C 8.173050 10.307208 6.484833 1.159361 9.022064 20 C 5.595323 7.824791 2.463130 5.389185 6.814727 21 C 6.471076 8.728765 3.725664 4.831381 7.652797 22 C 7.183198 9.437001 4.870675 3.508396 8.254042 23 C 7.121465 9.322806 5.081253 2.595482 8.092590 24 C 6.330610 8.476819 4.247751 3.511526 7.297950 25 C 5.517657 7.688993 2.868501 4.834470 6.619122 26 C 4.024392 4.287835 4.429079 11.333640 4.617064 27 C 4.372467 4.324810 5.201058 11.518727 4.693365 28 C 5.442180 4.869279 6.552425 12.836587 5.519359 29 C 6.135347 5.351772 7.218091 13.914592 6.206506 30 C 5.893384 5.318011 6.687382 13.771156 6.148771 31 C 4.906120 4.807220 5.354901 12.545059 5.404255 32 H 2.098214 2.150212 6.342781 9.563843 1.080493 33 H 3.232649 2.146602 6.114324 12.199422 3.145693 34 H 3.202204 4.927430 1.966933 8.146750 4.305277 35 H 5.104488 6.116490 3.317560 10.935899 6.145195 36 H 6.901339 8.940216 3.346975 7.715122 8.209220 37 H 6.826839 9.047360 4.063636 5.635273 8.037755 38 H 7.997571 10.237757 5.828301 3.487432 9.038646 39 H 6.603236 8.625974 4.888787 3.493186 7.444495 40 H 5.139228 7.188559 2.523418 5.649309 6.209743 41 H 4.155267 4.372996 4.953631 10.722312 4.479397 42 H 7.073365 6.061319 8.293267 14.918980 7.018169 43 H 6.690760 6.008266 7.443063 14.676116 6.926397 44 H 3.255760 3.979206 4.044494 10.890289 4.123803 45 H 2.502171 4.191015 2.731002 9.126877 3.740093 46 H 5.628959 6.876445 3.004082 9.653254 6.615555 47 H 6.645647 7.868857 3.484554 10.566744 7.719453 48 H 6.080913 6.860941 4.186648 11.334655 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335031 1.553698 0.000000 14 C 4.762283 2.551279 1.564315 0.000000 15 C 5.832516 3.921636 2.558873 1.535387 0.000000 16 C 5.436203 2.965916 2.521941 1.506185 2.487804 17 C 7.210449 4.769485 4.812004 3.916855 4.687000 18 C 6.648965 4.351990 4.261475 3.669979 4.361572 19 C 10.300980 8.900533 8.905017 8.914997 9.277693 20 C 7.345628 5.317484 5.269148 4.933198 5.495977 21 C 8.312598 6.334420 6.497523 6.138743 6.788618 22 C 9.181119 7.409029 7.561981 7.335796 7.902945 23 C 9.185101 7.608939 7.601105 7.532380 7.942896 24 C 8.317106 6.786358 6.583887 6.592425 6.877410 25 C 7.354714 5.599076 5.334679 5.232526 5.566751 26 C 3.216459 2.511384 1.526214 2.538023 3.006606 27 C 3.576533 3.563410 2.531941 3.630141 3.686215 28 C 4.216930 4.698337 3.806015 4.781089 4.692872 29 C 4.543139 5.059337 4.349491 5.134525 5.135782 30 C 4.259502 4.380698 3.848674 4.428372 4.669327 31 C 3.604051 3.107279 2.563101 3.124891 3.632417 32 H 3.128627 4.454063 5.201113 6.624731 7.603786 33 H 1.080632 2.860863 3.519055 4.817722 5.829433 34 H 4.300635 2.633945 1.925155 2.514957 3.107329 35 H 4.893986 2.756401 2.167181 1.092590 2.155765 36 H 8.136141 5.727757 5.871014 4.953768 5.687183 37 H 8.550266 6.477409 6.781732 6.302586 7.069218 38 H 10.008905 8.260444 8.517867 8.265956 8.884886 39 H 8.570340 7.253199 6.931550 7.069092 7.214410 40 H 6.821052 5.133779 4.631671 4.609492 4.785516 41 H 3.857930 3.799357 2.721950 3.871894 3.835812 42 H 5.366804 6.103526 5.432288 6.186880 6.105110 43 H 4.927978 5.063788 4.697641 5.102184 5.382954 44 H 2.751307 1.090912 2.188849 2.817122 4.234474 45 H 3.312668 1.090595 2.180965 2.755736 4.191779 46 H 5.994931 4.213035 2.775190 2.167288 1.091779 47 H 6.796036 4.718854 3.511431 2.173524 1.092625 48 H 5.799521 4.243880 2.822652 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226354 1.365919 0.000000 19 C 7.736840 6.615146 5.704506 0.000000 20 C 3.596086 2.537545 1.474780 4.229831 0.000000 21 C 4.716969 3.036169 2.503730 3.720638 1.399603 22 C 5.972826 4.412460 3.775675 2.454073 2.420637 23 C 6.317485 5.203865 4.268397 1.436124 2.793710 24 C 5.537279 4.937723 3.764163 2.455453 2.420117 25 C 4.154422 3.755272 2.486267 3.722425 1.399142 26 C 3.866662 6.242888 5.754606 10.281898 6.760423 27 C 4.885342 7.247012 6.567741 10.532110 7.383037 28 C 6.141392 8.539973 7.921674 11.870641 8.765009 29 C 6.585686 8.989281 8.557554 12.909161 9.551808 30 C 5.872027 8.206542 7.956210 12.714891 9.086081 31 C 4.524479 6.840039 6.597468 11.467974 7.751206 32 H 6.774281 7.957594 7.052749 8.817528 7.121420 33 H 5.701588 7.617265 7.188070 11.214037 8.035685 34 H 2.487029 4.230358 3.210625 7.090578 3.800878 35 H 2.119611 4.263433 4.327904 9.794806 5.699083 36 H 3.490989 1.079658 2.207284 6.609308 2.937697 37 H 4.822160 2.755165 2.728325 4.586172 2.159833 38 H 6.860840 5.079875 4.649974 2.672739 3.404135 39 H 6.179304 5.874421 4.633316 2.675165 3.403461 40 H 3.774504 4.019694 2.683990 4.596743 2.149218 41 H 4.908742 7.154321 6.300317 9.778792 6.929015 42 H 7.651464 10.057407 9.635877 13.929353 10.624342 43 H 6.513389 8.760465 8.651369 13.601905 9.856069 44 H 3.364965 5.100253 4.956948 9.801656 6.065809 45 H 2.568500 3.917424 3.500277 8.041095 4.420096 46 H 2.772265 4.813580 4.207733 8.592664 5.106715 47 H 2.698936 4.504259 4.415942 9.460150 5.607725 48 H 3.440137 5.718217 5.414481 10.252841 6.540397 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399151 0.000000 24 C 2.786653 2.423848 1.398579 0.000000 25 C 2.412623 2.787742 2.408693 1.386186 0.000000 26 C 8.013315 9.053766 9.017348 7.926528 6.721290 27 C 8.694417 9.601413 9.366895 8.164301 7.084937 28 C 10.077643 10.985399 10.729294 9.507176 8.451337 29 C 10.826213 11.833619 11.705022 10.538827 9.401712 30 C 10.295013 11.402296 11.435730 10.363458 9.137718 31 C 8.936920 10.068031 10.160329 9.137791 7.880369 32 H 7.866547 8.297980 8.032997 7.295362 6.809855 33 H 9.035019 9.989241 10.047099 9.157304 8.112723 34 H 5.114248 5.997713 5.838503 4.730235 3.554149 35 H 6.792618 8.061658 8.388926 7.537081 6.164091 36 H 2.942407 4.260649 5.270336 5.276466 4.277075 37 H 1.084686 2.134243 3.386450 3.871061 3.400014 38 H 2.148072 1.083981 2.155239 3.405048 3.871685 39 H 3.870661 3.405179 2.154723 1.084022 2.148196 40 H 3.393440 3.871318 3.392270 2.143892 1.083594 41 H 8.259318 9.051449 8.684864 7.429722 6.452025 42 H 11.904637 12.901129 12.745043 11.559486 10.443914 43 H 11.017359 12.176794 12.294134 11.268680 10.010330 44 H 7.000524 8.154935 8.480530 7.728894 6.503445 45 H 5.335841 6.428252 6.731639 6.032257 4.856057 46 H 6.466323 7.451917 7.321360 6.158978 4.928266 47 H 6.815266 7.969970 8.110076 7.133901 5.819037 48 H 7.846058 8.947743 8.940600 7.825839 6.543784 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428194 1.385288 0.000000 30 C 2.442392 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379189 2.721812 2.393475 1.384085 32 H 5.593606 5.534436 6.330593 7.105720 7.152928 33 H 3.019745 3.469914 3.845099 3.858313 3.447590 34 H 3.197826 3.606704 4.991611 5.875738 5.636248 35 H 2.754176 4.036319 4.995194 5.050239 4.094273 36 H 7.295975 8.321791 9.609457 10.027791 9.200214 37 H 8.305050 9.126343 10.494355 11.127865 10.472495 38 H 10.023804 10.615945 12.000473 12.818239 12.341246 39 H 8.158811 8.213191 9.504261 10.629215 10.594835 40 H 5.918580 6.168090 7.513220 8.512952 8.339927 41 H 2.144866 1.081633 2.146937 3.403003 3.867634 42 H 3.906734 3.403311 2.146102 1.083175 2.163147 43 H 3.409241 3.869081 3.379066 2.163223 1.083493 44 H 2.740178 3.975960 4.909027 4.966075 4.040693 45 H 3.460745 4.470291 5.690262 6.117341 5.424889 46 H 3.333221 3.681693 4.778948 5.486062 5.257819 47 H 4.013773 4.746838 5.674692 6.000360 5.437266 48 H 2.671083 3.207091 3.963354 4.282186 3.889806 31 32 33 34 35 31 C 0.000000 32 H 6.445960 0.000000 33 H 2.996485 4.159735 0.000000 34 H 4.437077 4.940093 4.869661 0.000000 35 H 2.818408 7.125871 4.747600 3.513636 0.000000 36 H 7.836496 8.765701 8.550661 5.269033 5.208832 37 H 9.093207 8.317785 9.210009 5.642258 6.802827 38 H 10.992878 9.038329 10.823386 7.017072 8.929182 39 H 9.444434 7.353009 9.432970 5.014652 8.076469 40 H 7.139821 6.469128 7.534925 2.781720 5.624272 41 H 3.366511 5.177476 4.032879 3.162788 4.519460 42 H 3.386876 7.870776 4.620466 6.928488 6.058355 43 H 2.134826 7.948956 3.989439 6.558162 4.566259 44 H 2.807680 5.157411 2.724709 3.622848 2.577276 45 H 4.108362 4.585899 3.808691 2.526586 3.065611 46 H 4.264097 7.361910 6.146308 2.675838 3.060785 47 H 4.441077 8.569698 6.762591 3.924991 2.517529 48 H 3.087273 7.838018 5.632220 3.766539 2.474375 36 37 38 39 40 36 H 0.000000 37 H 2.338946 0.000000 38 H 4.728230 2.460336 0.000000 39 H 6.286953 4.955021 4.298850 0.000000 40 H 4.741844 4.295190 4.955269 2.475046 0.000000 41 H 8.230032 8.803051 10.088256 7.376071 5.490738 42 H 11.091916 12.211017 13.890059 11.609632 9.535628 43 H 9.704481 11.110585 13.083647 11.552898 9.254513 44 H 5.990904 6.998186 8.950530 8.256119 6.085132 45 H 4.823646 5.433617 7.239444 6.610953 4.565572 46 H 5.825005 6.905034 8.480426 6.379199 4.037555 47 H 5.396760 7.009182 8.906401 7.543342 5.144513 48 H 6.716258 8.127406 9.939393 8.087574 5.699688 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457464 5.962424 4.521254 0.000000 45 H 4.539046 7.172146 6.078910 1.773603 0.000000 46 H 3.520138 6.447652 6.092943 4.761686 4.400304 47 H 4.914594 6.921792 6.018944 4.921176 4.846929 48 H 3.562692 5.185025 4.589828 4.430097 4.751009 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773419 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329292 0.0729441 0.0654506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6015450482 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5590950796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000054 -0.000020 0.000016 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2371 79. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2714 2646. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000096 0.000001054 0.000000254 2 9 -0.000000693 0.000001296 0.000001249 3 9 -0.000000818 0.000000605 0.000000481 4 8 0.000000640 0.000000508 0.000000597 5 7 -0.000000224 0.000000142 0.000000723 6 7 0.000000948 -0.000001352 0.000000249 7 7 -0.000001276 -0.000001643 0.000000201 8 7 0.000000689 0.000000012 -0.000000827 9 7 0.000000186 -0.000001851 -0.000001043 10 6 0.000001612 0.000001338 0.000000905 11 6 0.000001654 0.000002210 -0.000000139 12 6 -0.000000563 0.000001116 -0.000000060 13 6 -0.000000458 -0.000000609 0.000000287 14 6 -0.000001499 0.000001063 0.000000194 15 6 -0.000000676 0.000000245 -0.000000385 16 6 -0.000000417 -0.000000502 0.000000272 17 6 -0.000000210 -0.000000891 0.000000629 18 6 -0.000000384 0.000000345 -0.000001497 19 6 -0.000000478 -0.000001409 -0.000001348 20 6 -0.000000285 0.000000071 -0.000001579 21 6 -0.000000327 -0.000001392 0.000001396 22 6 -0.000000155 -0.000000645 0.000000299 23 6 -0.000000577 -0.000001248 -0.000000739 24 6 0.000000178 -0.000001899 -0.000000936 25 6 0.000000832 -0.000000524 -0.000001195 26 6 0.000000233 0.000000528 0.000000375 27 6 -0.000000876 0.000001007 0.000000565 28 6 0.000000565 0.000001788 -0.000000961 29 6 -0.000000171 0.000000917 0.000001153 30 6 0.000000245 0.000001380 -0.000000169 31 6 0.000000879 -0.000000090 -0.000000136 32 1 0.000000858 -0.000000774 0.000000788 33 1 0.000000787 -0.000000057 0.000001356 34 1 -0.000000108 -0.000000144 -0.000000504 35 1 0.000000749 -0.000000099 0.000000408 36 1 -0.000000403 -0.000000474 -0.000000102 37 1 0.000000048 -0.000000967 -0.000000326 38 1 -0.000000018 -0.000001689 -0.000000841 39 1 -0.000000331 -0.000001100 -0.000000900 40 1 -0.000000304 -0.000000692 -0.000000318 41 1 0.000000072 0.000000262 0.000000129 42 1 0.000000062 0.000001355 0.000000813 43 1 0.000000117 0.000001327 0.000000733 44 1 0.000000508 0.000000255 0.000000595 45 1 -0.000000161 -0.000001157 0.000000115 46 1 -0.000000233 0.000000239 -0.000000456 47 1 0.000000156 0.000001220 -0.000000314 48 1 -0.000000470 0.000000925 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002210 RMS 0.000000832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002008 RMS 0.000000381 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 DE= -1.47D-09 DEPred=-1.70D-09 R= 8.65D-01 Trust test= 8.65D-01 RLast= 3.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00258 0.00347 0.00381 0.00505 Eigenvalues --- 0.00672 0.00806 0.00882 0.01206 0.01333 Eigenvalues --- 0.01520 0.01580 0.01733 0.01837 0.01912 Eigenvalues --- 0.01971 0.02072 0.02085 0.02140 0.02159 Eigenvalues --- 0.02172 0.02181 0.02213 0.02234 0.02295 Eigenvalues --- 0.02302 0.02374 0.02464 0.02580 0.02629 Eigenvalues --- 0.02805 0.02983 0.03934 0.04187 0.04627 Eigenvalues --- 0.04836 0.05005 0.05155 0.05452 0.05499 Eigenvalues --- 0.05575 0.05658 0.06058 0.06290 0.06977 Eigenvalues --- 0.07628 0.07767 0.08292 0.08845 0.10983 Eigenvalues --- 0.11380 0.12050 0.13026 0.13503 0.14098 Eigenvalues --- 0.14862 0.14990 0.15314 0.15637 0.15665 Eigenvalues --- 0.15791 0.15869 0.15907 0.16044 0.16050 Eigenvalues --- 0.17293 0.17763 0.18166 0.18972 0.19804 Eigenvalues --- 0.19994 0.20545 0.21156 0.21700 0.22241 Eigenvalues --- 0.22411 0.22626 0.22892 0.23472 0.24035 Eigenvalues --- 0.24369 0.24685 0.25074 0.26477 0.27270 Eigenvalues --- 0.27317 0.28954 0.29376 0.30393 0.31298 Eigenvalues --- 0.31759 0.31988 0.33096 0.33228 0.34061 Eigenvalues --- 0.34330 0.34531 0.34614 0.34804 0.34882 Eigenvalues --- 0.35182 0.35399 0.35471 0.35596 0.35665 Eigenvalues --- 0.35731 0.35994 0.36357 0.36558 0.37035 Eigenvalues --- 0.37440 0.38258 0.39359 0.40218 0.41262 Eigenvalues --- 0.41766 0.42110 0.42633 0.43905 0.44922 Eigenvalues --- 0.45177 0.46134 0.46875 0.47826 0.48033 Eigenvalues --- 0.48259 0.48682 0.49241 0.49748 0.50819 Eigenvalues --- 0.50836 0.52211 0.53439 0.55299 0.59338 Eigenvalues --- 0.62643 0.65748 1.26748 Eigenvalue 1 is 1.04D-09 Eigenvector: D55 D56 D54 D48 D50 1 -0.21306 -0.20994 -0.20586 -0.20561 -0.20405 D61 D62 D60 D58 D49 1 -0.19630 -0.19318 -0.18911 -0.18833 -0.18698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 139 138 137 136 135 RFO step: Lambda=-7.68485085D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.48678 0.04139 0.16012 0.27887 0.03284 Iteration 1 RMS(Cart)= 0.00052739 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00003 -0.00003 3.27942 R2 3.24842 0.00000 0.00000 0.00004 0.00004 3.24846 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53570 0.00000 0.00000 -0.00002 -0.00002 2.53567 R5 2.64895 0.00000 0.00000 -0.00006 -0.00006 2.64889 R6 1.83714 0.00000 0.00000 -0.00002 -0.00002 1.83713 R7 2.55464 0.00000 0.00000 -0.00006 -0.00006 2.55458 R8 2.54388 0.00000 0.00000 0.00004 0.00004 2.54392 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73068 R10 2.49387 0.00000 0.00000 -0.00003 -0.00003 2.49385 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49257 0.00000 0.00000 0.00006 0.00006 2.49263 R13 2.46014 0.00000 0.00000 0.00001 0.00001 2.46016 R14 2.60673 0.00000 0.00000 0.00002 0.00002 2.60675 R15 2.19087 0.00000 0.00000 0.00003 0.00003 2.19090 R16 2.04184 0.00000 0.00000 -0.00002 -0.00002 2.04182 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04208 R18 2.93606 0.00000 0.00000 0.00012 0.00012 2.93619 R19 2.06153 0.00000 0.00000 -0.00007 -0.00007 2.06146 R20 2.06093 0.00000 0.00000 -0.00003 -0.00003 2.06090 R21 2.95613 0.00000 0.00000 0.00002 0.00002 2.95615 R22 2.88413 0.00000 0.00000 0.00006 0.00006 2.88418 R23 2.90146 0.00000 0.00000 0.00007 0.00007 2.90153 R24 2.84628 0.00000 0.00000 0.00006 0.00006 2.84634 R25 2.06470 0.00000 0.00000 -0.00006 -0.00006 2.06464 R26 2.06316 0.00000 0.00000 -0.00001 0.00000 2.06316 R27 2.06476 0.00000 0.00000 -0.00003 -0.00003 2.06473 R28 2.06417 0.00000 0.00000 -0.00002 -0.00002 2.06416 R29 2.58121 0.00000 0.00000 -0.00001 -0.00001 2.58120 R30 2.04026 0.00000 0.00000 0.00005 0.00005 2.04030 R31 2.78693 0.00000 0.00000 -0.00007 -0.00007 2.78686 R32 2.71388 0.00000 0.00000 -0.00008 -0.00008 2.71380 R33 2.64487 0.00000 0.00000 0.00002 0.00002 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0.00000 0.00001 0.00000 3.13232 D122 0.00133 0.00000 0.00000 -0.00002 -0.00002 0.00130 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13968 0.00000 0.00000 -0.00002 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002229 0.000006 NO RMS Displacement 0.000527 0.000004 NO Predicted change in Energy=-6.124245D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988588 7.925374 6.666754 2 9 0 -2.032526 10.799426 2.837080 3 9 0 2.388096 9.511148 -0.021134 4 8 0 1.075625 8.398449 4.442566 5 7 0 1.120402 11.153368 5.093411 6 7 0 2.125607 10.890119 5.958103 7 7 0 2.740356 12.498720 4.490407 8 7 0 -0.505396 7.357529 6.483262 9 7 0 3.780016 4.285874 11.994197 10 6 0 3.068504 11.721468 5.556387 11 6 0 1.508735 12.107185 4.226435 12 6 0 -0.107366 10.392512 5.135296 13 6 0 -0.066229 9.167888 4.179901 14 6 0 -1.360714 8.308821 4.362745 15 6 0 -1.357860 7.090898 3.427769 16 6 0 -1.491341 7.852888 5.792343 17 6 0 -2.205451 7.240881 8.035389 18 6 0 -0.886553 7.012438 7.763285 19 6 0 2.993463 4.750837 11.280546 20 6 0 0.112934 6.438085 8.683075 21 6 0 -0.103933 6.416186 10.065611 22 6 0 0.834883 5.861494 10.920436 23 6 0 2.016827 5.324968 10.398002 24 6 0 2.249143 5.351488 9.019111 25 6 0 1.301443 5.904944 8.172360 26 6 0 0.048566 9.657421 2.738860 27 6 0 1.174697 9.344930 1.979961 28 6 0 1.292461 9.826920 0.686223 29 6 0 0.322379 10.623025 0.099479 30 6 0 -0.806690 10.941767 0.845621 31 6 0 -0.922185 10.457913 2.137220 32 1 0 4.026149 11.773920 6.053989 33 1 0 0.869501 12.478086 3.438043 34 1 0 0.944965 7.984421 5.312402 35 1 0 -2.220648 8.939405 4.124912 36 1 0 -2.753293 7.028374 8.941161 37 1 0 -1.004414 6.852337 10.484437 38 1 0 0.662668 5.849750 11.990599 39 1 0 3.167260 4.938009 8.617617 40 1 0 1.475803 5.923052 7.103053 41 1 0 1.956340 8.733807 2.410645 42 1 0 0.450922 10.983305 -0.913923 43 1 0 -1.597345 11.560715 0.438528 44 1 0 -0.943490 11.046092 4.882821 45 1 0 -0.224055 10.055349 6.165863 46 1 0 -0.469819 6.482338 3.609466 47 1 0 -2.246558 6.478000 3.596187 48 1 0 -1.352655 7.411085 2.383459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882687 0.000000 3 F 8.726469 5.419497 0.000000 4 O 4.657107 4.242980 4.783857 0.000000 5 N 5.457028 3.893233 5.519285 2.831110 0.000000 6 N 5.953729 5.199911 6.141802 3.099634 1.351824 7 N 7.646750 5.329306 5.422516 4.425589 2.190396 8 N 2.553891 5.241509 7.437576 2.783448 4.356983 9 N 9.351021 12.651671 13.176080 9.014107 10.092417 10 C 7.234059 5.853657 6.037980 4.031701 2.081390 11 C 6.608223 4.022570 5.055149 3.740190 1.346185 12 C 4.090669 3.025495 5.795939 2.419841 1.445016 13 C 4.033419 2.886418 4.877523 1.401734 2.486911 14 C 2.847010 2.997015 5.892160 2.439293 3.844640 15 C 3.721109 3.815399 5.637794 2.943017 5.041806 16 C 1.735396 4.208152 7.183061 2.951076 4.266483 17 C 1.719010 6.302028 9.547897 5.001380 5.918115 18 C 2.540548 6.318388 8.807045 4.098579 5.320094 19 C 8.194492 11.538549 12.278233 7.983806 9.098429 20 C 3.987106 7.602628 9.507014 4.769876 6.011204 21 C 4.706497 8.670867 10.841191 6.077776 6.975863 22 C 6.080488 9.896759 11.638315 6.961099 7.876527 23 C 6.763025 10.175190 11.234782 6.767523 7.931741 24 C 6.292242 9.286024 9.952292 5.621911 7.095562 25 C 4.975274 7.970980 9.017697 4.492208 6.087583 26 C 5.258578 2.375872 3.621100 2.354246 2.988411 27 C 6.427606 3.624430 2.346134 2.640088 3.600968 28 C 7.596711 4.077683 1.341820 4.024631 4.605690 29 C 7.833832 3.615405 2.349044 4.937460 5.085023 30 C 6.909768 2.342828 3.606188 4.790573 4.669280 31 C 5.585737 1.356206 4.063596 3.680660 3.659903 32 H 8.024545 6.928614 6.686589 4.764040 3.122685 33 H 6.785029 3.405998 4.803619 4.206541 2.134964 34 H 4.160601 4.787163 5.732375 0.972166 3.181346 35 H 2.842350 2.270149 6.225520 3.355436 4.123377 36 H 2.456196 7.211112 10.626419 6.064246 6.842972 37 H 4.434304 8.667098 11.355414 6.574286 7.216431 38 H 6.781091 10.749431 12.675356 7.977419 8.712582 39 H 7.115102 9.736970 9.805545 5.812111 7.432385 40 H 4.912275 7.367899 8.028745 3.655944 5.614373 41 H 6.574219 4.512171 2.589251 2.239827 3.708140 42 H 8.868362 4.502372 2.591711 5.980277 6.046915 43 H 7.344526 2.553820 4.505081 5.759949 5.405554 44 H 4.135665 2.330644 6.124075 3.358670 2.077380 45 H 3.525667 3.860702 6.737835 2.721074 2.040433 46 H 4.215870 4.655737 5.524729 2.598834 5.152613 47 H 3.474750 4.392810 6.615513 3.929553 5.952913 48 H 4.613826 3.485521 4.917881 3.333370 5.240662 6 7 8 9 10 6 N 0.000000 7 N 2.262663 0.000000 8 N 4.435895 6.398299 0.000000 9 N 9.098767 11.173119 7.626941 0.000000 10 C 1.319686 1.359454 5.716277 9.861019 0.000000 11 C 2.204643 1.319042 5.631095 11.254765 2.085768 12 C 2.431211 3.600210 3.344632 9.972326 3.468370 13 C 3.306391 4.366666 2.962387 9.984532 4.271069 14 C 4.621979 5.864326 2.476513 10.042423 5.717421 15 C 5.742056 6.867977 3.183366 10.375433 6.750251 16 C 4.725945 6.417636 1.301858 8.886719 5.984460 17 C 6.032422 8.041938 2.304971 7.760801 7.350898 18 C 5.231462 7.346121 1.379430 6.863791 6.533593 19 C 8.171436 10.305326 6.484659 1.159376 9.020051 20 C 5.594366 7.823881 2.463105 5.389158 6.813641 21 C 6.469818 8.727548 3.725658 4.831431 7.651371 22 C 7.181768 9.435511 4.870625 3.508468 8.252356 23 C 7.120074 9.321260 5.081153 2.595455 8.090888 24 C 6.329413 8.475457 4.247614 3.511443 7.296469 25 C 5.516716 7.687986 2.868401 4.834371 6.617989 26 C 4.024570 4.287963 4.429100 11.333071 4.617225 27 C 4.372351 4.324352 5.201173 11.518101 4.693108 28 C 5.442173 4.868957 6.552545 12.835941 5.519252 29 C 6.135669 5.352111 7.218127 13.913987 6.206901 30 C 5.893937 5.318845 6.687341 13.770603 6.149502 31 C 4.906626 4.807972 5.354827 12.544511 5.404894 32 H 2.098180 2.150206 6.342215 9.561249 1.080483 33 H 3.232668 2.146624 6.114230 12.198000 3.145706 34 H 3.202175 4.927271 1.966585 8.146357 4.305167 35 H 5.104488 6.116688 3.317564 10.935673 6.145252 36 H 6.900389 8.939467 3.347036 7.715339 8.208236 37 H 6.825571 9.046178 4.063698 5.635323 8.036341 38 H 7.996032 10.236135 5.828253 3.487632 9.036825 39 H 6.601945 8.624411 4.888553 3.493142 7.442862 40 H 5.138572 7.187797 2.523295 5.649162 6.208905 41 H 4.154852 4.372032 4.953837 10.721677 4.478696 42 H 7.073754 6.061747 8.293319 14.918378 7.018656 43 H 6.691470 6.009428 7.442978 14.675585 6.927371 44 H 3.255750 3.979301 4.044606 10.889615 4.123823 45 H 2.502182 4.191056 2.730957 9.126275 3.740102 46 H 5.628576 6.875910 3.004318 9.653458 6.615037 47 H 6.645394 7.868800 3.484309 10.566530 7.719211 48 H 6.081124 6.861196 4.186777 11.334793 6.942155 11 12 13 14 15 11 C 0.000000 12 C 2.525453 0.000000 13 C 3.334988 1.553763 0.000000 14 C 4.762340 2.551369 1.564327 0.000000 15 C 5.832527 3.921740 2.558887 1.535424 0.000000 16 C 5.436135 2.965938 2.521931 1.506217 2.487902 17 C 7.210008 4.769201 4.811903 3.916936 4.687331 18 C 6.648546 4.351823 4.261401 3.670029 4.361764 19 C 10.299551 8.899873 8.904561 8.914823 9.277715 20 C 7.344971 5.317214 5.269013 4.933208 5.496147 21 C 8.311687 6.333971 6.497297 6.138750 6.788852 22 C 9.179999 7.408495 7.561683 7.335759 7.903139 23 C 9.183946 7.608434 7.600785 7.532297 7.942995 24 C 8.316093 6.785947 6.583602 6.592316 6.877436 25 C 7.353985 5.598819 5.334516 5.232482 5.566823 26 C 3.216569 2.511490 1.526244 2.538069 3.006605 27 C 3.576071 3.563321 2.531991 3.630357 3.686551 28 C 4.216574 4.698262 3.806067 4.781294 4.693196 29 C 4.543340 5.059375 4.349515 5.134566 5.135819 30 C 4.260199 4.380873 3.848682 4.428262 4.669097 31 C 3.604760 3.107519 2.563079 3.124718 3.632096 32 H 3.128641 4.454013 5.201073 6.624614 7.603636 33 H 1.080625 2.860866 3.518999 4.817852 5.829497 34 H 4.300506 2.633946 1.925011 2.514605 3.106964 35 H 4.894224 2.756512 2.167198 1.092560 2.155781 36 H 8.135591 5.727387 5.870897 4.953859 5.687586 37 H 8.549382 6.476947 6.781529 6.302651 7.069540 38 H 10.007675 8.259831 8.517531 8.265909 8.885102 39 H 8.569146 7.252678 6.931136 7.068865 7.214302 40 H 6.820522 5.133670 4.631592 4.609448 4.785522 41 H 3.857089 3.799199 2.722036 3.872229 3.836354 42 H 5.367063 6.103588 5.432332 6.186931 6.105147 43 H 4.928956 5.064027 4.697639 5.101988 5.382581 44 H 2.751394 1.090878 2.188912 2.817305 4.234672 45 H 3.312699 1.090580 2.180950 2.755646 4.191735 46 H 5.994517 4.212956 2.774971 2.167294 1.091776 47 H 6.796114 4.718942 3.511418 2.173531 1.092608 48 H 5.799783 4.244086 2.822845 2.173377 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.432233 0.000000 18 C 2.226373 1.365914 0.000000 19 C 7.736702 6.615139 5.704427 0.000000 20 C 3.596067 2.537497 1.474744 4.229788 0.000000 21 C 4.716973 3.036166 2.503740 3.720660 1.399614 22 C 5.972797 4.412464 3.775661 2.454120 2.420631 23 C 6.317414 5.203873 4.268361 1.436080 2.793710 24 C 5.537170 4.937705 3.764099 2.455378 2.420124 25 C 4.154348 3.755236 2.486204 3.722327 1.399150 26 C 3.866706 6.242874 5.754583 10.281410 6.760322 27 C 4.885510 7.247112 6.567809 10.531595 7.383009 28 C 6.141565 8.540095 7.921756 11.870118 8.764994 29 C 6.585737 8.989298 8.557556 12.908661 9.551738 30 C 5.871965 8.206452 7.956135 12.714418 9.085953 31 C 4.524380 6.839917 6.597361 11.467495 7.751045 32 H 6.773894 7.956584 7.051811 8.815160 7.120146 33 H 5.701645 7.617036 7.187820 11.212780 8.035195 34 H 2.486610 4.229968 3.210302 7.090215 3.800640 35 H 2.119607 4.263455 4.327906 9.794598 5.699040 36 H 3.491046 1.079682 2.207344 6.609471 2.937739 37 H 4.822234 2.755230 2.728405 4.586187 2.159856 38 H 6.860808 5.079866 4.649958 2.672899 3.404124 39 H 6.179098 5.874370 4.633199 2.675151 3.403441 40 H 3.774410 4.019647 2.683914 4.596610 2.149218 41 H 4.909013 7.154515 6.300469 9.778283 6.929059 42 H 7.651530 10.057447 9.635900 13.928864 10.624295 43 H 6.513259 8.760311 8.651249 13.601445 9.855909 44 H 3.365104 5.100084 4.956882 9.801057 6.065616 45 H 2.568338 3.916922 3.499995 8.040538 4.419787 46 H 2.772520 4.814208 4.208192 8.592897 5.107158 47 H 2.698847 4.504463 4.415874 9.459930 5.607604 48 H 3.440192 5.718439 5.414675 10.252991 6.540630 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408083 1.399210 0.000000 24 C 2.786703 2.423896 1.398576 0.000000 25 C 2.412644 2.787739 2.408658 1.386159 0.000000 26 C 8.013123 9.053482 9.017021 7.926232 6.721139 27 C 8.694261 9.601140 9.366574 8.164047 7.084870 28 C 10.077497 10.985131 10.728976 9.506932 8.451285 29 C 10.826034 11.833340 11.704706 10.538565 9.401609 30 C 10.294803 11.402010 11.435413 10.363169 9.137555 31 C 8.936693 10.067733 10.159992 9.137468 7.880163 32 H 7.864859 8.295979 8.030990 7.293650 6.808554 33 H 9.034316 9.988328 10.046118 9.156426 8.112122 34 H 5.113956 5.997415 5.838228 4.730001 3.553964 35 H 6.792571 8.061573 8.388803 7.536934 6.164001 36 H 2.942494 4.260769 5.270487 5.276589 4.277153 37 H 1.084670 2.134216 3.386477 3.871093 3.400034 38 H 2.148046 1.083995 2.155344 3.405130 3.871696 39 H 3.870710 3.405257 2.154763 1.084020 2.148136 40 H 3.393450 3.871302 3.392212 2.143833 1.083580 41 H 8.259213 9.051209 8.684568 7.429512 6.452032 42 H 11.904479 12.900869 12.744744 11.559245 10.443835 43 H 11.017131 12.176503 12.293816 11.268379 10.010138 44 H 7.000157 8.154475 8.480092 7.728539 6.503245 45 H 5.335351 6.427731 6.731200 6.031919 4.855825 46 H 6.466843 7.452380 7.321689 6.159207 4.928565 47 H 6.815285 7.969942 8.109909 7.133615 5.818768 48 H 7.846311 8.947990 8.940817 7.826032 6.544010 26 27 28 29 30 26 C 0.000000 27 C 1.393467 0.000000 28 C 2.406101 1.385619 0.000000 29 C 2.823773 2.428206 1.385320 0.000000 30 C 2.442409 2.786128 2.382168 1.390367 0.000000 31 C 1.394674 2.379154 2.721801 2.393447 1.384081 32 H 5.593819 5.534300 6.330622 7.106241 7.153734 33 H 3.019758 3.469267 3.844488 3.858316 3.448267 34 H 3.197746 3.606789 4.991702 5.875747 5.636162 35 H 2.754273 4.036537 4.995417 5.050313 4.094200 36 H 7.295947 8.321890 9.609578 10.027792 9.200091 37 H 8.304892 9.126207 10.494226 11.127705 10.472311 38 H 10.023480 10.615617 12.000143 12.817904 12.340915 39 H 8.158363 8.212779 9.503859 10.628801 10.594400 40 H 5.918505 6.168143 7.513289 8.512942 8.339828 41 H 2.144852 1.081631 2.146919 3.403008 3.867651 42 H 3.906749 3.403335 2.146132 1.083195 2.163171 43 H 3.409263 3.869100 3.379109 2.163228 1.083493 44 H 2.740283 3.975836 4.908900 4.966062 4.040864 45 H 3.460783 4.470233 5.690208 6.117341 5.424959 46 H 3.332842 3.681597 4.778829 5.485697 5.257265 47 H 4.013892 4.747259 5.675192 6.000636 5.437283 48 H 2.671284 3.207815 3.964027 4.282389 3.889568 31 32 33 34 35 31 C 0.000000 32 H 6.446625 0.000000 33 H 2.997229 4.159741 0.000000 34 H 4.436913 4.940035 4.869491 0.000000 35 H 2.818296 7.125888 4.747955 3.513294 0.000000 36 H 7.836345 8.764520 8.550339 5.268684 5.208839 37 H 9.093018 8.316094 9.209358 5.641954 6.802840 38 H 10.992543 9.036157 10.822376 7.016753 8.929082 39 H 9.443963 7.351160 9.431884 5.014346 8.076207 40 H 7.139665 6.468188 7.534479 2.781630 5.624185 41 H 3.366484 5.176906 4.031922 3.163013 4.519758 42 H 3.386877 7.871412 4.620518 6.928529 6.058438 43 H 2.134846 7.950003 3.990487 6.558038 4.566092 44 H 2.807978 5.157391 2.724872 3.622794 2.577536 45 H 4.108456 4.585874 3.808743 2.526608 3.065485 46 H 4.263489 7.361404 6.145906 2.675417 3.060762 47 H 4.440975 8.569388 6.762830 3.924349 2.517685 48 H 3.086924 7.838282 5.632462 3.766495 2.474234 36 37 38 39 40 36 H 0.000000 37 H 2.339074 0.000000 38 H 4.728320 2.460257 0.000000 39 H 6.287070 4.955051 4.298983 0.000000 40 H 4.741902 4.295207 4.955267 2.474922 0.000000 41 H 8.230236 8.802961 10.087958 7.375697 5.490897 42 H 11.091941 12.210877 13.889741 11.609236 9.535641 43 H 9.704282 11.110386 13.083314 11.552453 9.254371 44 H 5.990623 6.997814 8.949984 8.255643 6.085060 45 H 4.823059 5.433077 7.238845 6.610543 4.565493 46 H 5.825751 6.905643 8.480924 6.379253 4.037746 47 H 5.397077 7.009353 8.906426 7.542927 5.144127 48 H 6.716525 8.127688 9.939639 8.087673 5.699911 41 42 43 44 45 41 H 0.000000 42 H 4.287106 0.000000 43 H 4.950690 2.521493 0.000000 44 H 4.457279 5.962430 4.521516 0.000000 45 H 4.538972 7.172174 6.079015 1.773515 0.000000 46 H 3.520303 6.447288 6.092297 4.761686 4.400225 47 H 4.915133 6.922086 6.018827 4.921472 4.846770 48 H 3.563676 5.185208 4.589342 4.430295 4.751048 46 47 48 46 H 0.000000 47 H 1.776794 0.000000 48 H 1.773433 1.772123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329229 0.0729536 0.0654541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6345637114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5921134012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000507 0.000053 -0.000065 Rot= 1.000000 -0.000003 0.000005 -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 1.02D-14 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3674 3673. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3674 3673. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534197 A.U. after 7 cycles NFock= 7 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 -0.000011017 -0.000006715 0.000002492 2 9 0.000006851 0.000003946 0.000006821 3 9 0.000002991 -0.000001453 -0.000002638 4 8 0.000007109 0.000003607 -0.000005655 5 7 -0.000028027 0.000001687 -0.000048068 6 7 -0.000003973 0.000002297 0.000021691 7 7 -0.000029590 -0.000006815 -0.000003331 8 7 -0.000007519 -0.000006753 -0.000001788 9 7 -0.000024572 0.000011401 -0.000023032 10 6 0.000011962 0.000014532 -0.000003877 11 6 0.000038996 -0.000007345 0.000029737 12 6 0.000009400 -0.000038815 -0.000011401 13 6 -0.000008412 0.000017819 -0.000020100 14 6 0.000008997 -0.000021487 0.000012315 15 6 0.000004461 0.000020293 0.000020458 16 6 0.000006486 0.000010953 -0.000003026 17 6 -0.000018035 0.000010695 -0.000007277 18 6 -0.000008276 0.000010991 -0.000004156 19 6 0.000038171 -0.000026113 0.000043818 20 6 0.000027410 -0.000003174 0.000004197 21 6 0.000015242 -0.000014333 -0.000010523 22 6 0.000028186 -0.000018571 -0.000012112 23 6 -0.000043390 0.000028959 0.000005091 24 6 0.000004925 0.000001270 0.000009376 25 6 -0.000021283 0.000004957 -0.000005317 26 6 -0.000024152 0.000009220 0.000028735 27 6 0.000022998 -0.000004638 -0.000009431 28 6 -0.000034713 0.000013931 -0.000003478 29 6 0.000021099 -0.000006993 -0.000004951 30 6 0.000016438 -0.000005929 -0.000006177 31 6 -0.000017971 0.000015955 0.000000011 32 1 0.000011459 -0.000005095 -0.000002450 33 1 -0.000005412 0.000001071 0.000001763 34 1 0.000021428 -0.000014894 0.000019379 35 1 -0.000012171 0.000006797 -0.000001413 36 1 0.000013161 -0.000000704 -0.000013448 37 1 -0.000011177 0.000002792 -0.000000244 38 1 0.000010961 -0.000005233 -0.000009586 39 1 -0.000000221 -0.000009733 0.000006503 40 1 -0.000002038 0.000001783 -0.000009605 41 1 0.000002466 -0.000000445 0.000005394 42 1 -0.000000706 0.000000136 0.000014253 43 1 -0.000000580 -0.000000751 0.000002251 44 1 -0.000014422 0.000018837 -0.000015523 45 1 0.000003741 -0.000002214 0.000012612 46 1 -0.000000519 -0.000002214 -0.000002139 47 1 -0.000008429 -0.000004357 -0.000001372 48 1 0.000001668 0.000000848 -0.000004782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048068 RMS 0.000015102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000051057 RMS 0.000009540 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 DE= 5.74D-08 DEPred=-6.12D-10 R=-9.37D+01 Trust test=-9.37D+01 RLast= 2.19D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00226 0.00339 0.00488 0.00627 Eigenvalues --- 0.00746 0.00828 0.00907 0.01154 0.01469 Eigenvalues --- 0.01510 0.01545 0.01746 0.01828 0.01931 Eigenvalues --- 0.01948 0.02054 0.02089 0.02127 0.02154 Eigenvalues --- 0.02170 0.02189 0.02202 0.02234 0.02268 Eigenvalues --- 0.02302 0.02349 0.02450 0.02532 0.02725 Eigenvalues --- 0.02884 0.03173 0.03817 0.04075 0.04336 Eigenvalues --- 0.04835 0.04968 0.05105 0.05377 0.05503 Eigenvalues --- 0.05573 0.05622 0.06047 0.06453 0.06926 Eigenvalues --- 0.07081 0.07778 0.08210 0.08850 0.10644 Eigenvalues --- 0.11898 0.12264 0.12996 0.13465 0.14333 Eigenvalues --- 0.14557 0.15014 0.15328 0.15604 0.15772 Eigenvalues --- 0.15803 0.15902 0.15929 0.16012 0.16208 Eigenvalues --- 0.17263 0.17335 0.18842 0.19026 0.19282 Eigenvalues --- 0.20183 0.20457 0.21399 0.21773 0.22060 Eigenvalues --- 0.22333 0.22575 0.22695 0.23806 0.24207 Eigenvalues --- 0.24486 0.24847 0.25017 0.26082 0.27163 Eigenvalues --- 0.27448 0.27777 0.30072 0.30207 0.31091 Eigenvalues --- 0.31552 0.31855 0.33135 0.33177 0.33792 Eigenvalues --- 0.34308 0.34488 0.34555 0.34791 0.34979 Eigenvalues --- 0.35170 0.35447 0.35500 0.35556 0.35623 Eigenvalues --- 0.35795 0.35849 0.36215 0.36383 0.37053 Eigenvalues --- 0.37449 0.38034 0.39018 0.39879 0.41300 Eigenvalues --- 0.41765 0.42266 0.43286 0.44197 0.44957 Eigenvalues --- 0.45161 0.46566 0.46833 0.47429 0.47862 Eigenvalues --- 0.48229 0.48293 0.48912 0.49685 0.49958 Eigenvalues --- 0.51103 0.51826 0.53103 0.55640 0.58941 Eigenvalues --- 0.62681 0.65649 1.27363 Eigenvalue 1 is 1.08D-07 Eigenvector: D35 D34 D58 D55 D57 1 0.23830 0.22840 -0.22459 -0.21817 -0.21804 D54 D38 D59 D33 D37 1 -0.21162 0.20860 -0.20309 0.20151 0.19869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 140 139 138 137 136 RFO step: Lambda=-4.11076347D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00539 0.30926 -0.02133 0.03350 0.67318 Iteration 1 RMS(Cart)= 0.00053160 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27942 0.00000 0.00003 0.00000 0.00003 3.27945 R2 3.24846 -0.00001 -0.00004 0.00000 -0.00004 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53567 0.00000 0.00002 0.00000 0.00002 2.53569 R5 2.64889 0.00003 0.00006 0.00000 0.00006 2.64895 R6 1.83713 0.00002 0.00002 0.00000 0.00002 1.83714 R7 2.55458 0.00002 0.00006 0.00000 0.00006 2.55464 R8 2.54392 -0.00002 -0.00004 0.00001 -0.00004 2.54388 R9 2.73068 -0.00001 0.00001 0.00000 0.00001 2.73069 R10 2.49385 0.00002 0.00003 0.00000 0.00003 2.49388 R11 2.56900 0.00000 0.00000 0.00000 -0.00001 2.56899 R12 2.49263 -0.00002 -0.00006 0.00000 -0.00006 2.49257 R13 2.46016 0.00000 -0.00001 0.00000 -0.00001 2.46014 R14 2.60675 -0.00001 -0.00002 0.00000 -0.00002 2.60672 R15 2.19090 -0.00004 -0.00003 0.00000 -0.00003 2.19087 R16 2.04182 0.00001 0.00002 0.00000 0.00002 2.04184 R17 2.04208 0.00000 0.00001 0.00000 0.00001 2.04210 R18 2.93619 -0.00003 -0.00012 0.00000 -0.00012 2.93607 R19 2.06146 0.00003 0.00007 0.00000 0.00007 2.06153 R20 2.06090 0.00001 0.00003 0.00000 0.00003 2.06093 R21 2.95615 0.00000 -0.00002 0.00000 -0.00002 2.95613 R22 2.88418 -0.00002 -0.00006 0.00000 -0.00006 2.88413 R23 2.90153 -0.00002 -0.00007 0.00000 -0.00007 2.90146 R24 2.84634 -0.00002 -0.00006 0.00000 -0.00006 2.84628 R25 2.06464 0.00001 0.00005 0.00000 0.00005 2.06469 R26 2.06316 0.00000 0.00001 0.00000 0.00000 2.06316 R27 2.06473 0.00001 0.00003 0.00000 0.00003 2.06476 R28 2.06416 0.00000 0.00002 0.00000 0.00001 2.06417 R29 2.58120 0.00001 0.00001 0.00000 0.00001 2.58121 R30 2.04030 -0.00002 -0.00004 0.00000 -0.00004 2.04026 R31 2.78686 0.00003 0.00007 0.00000 0.00007 2.78693 R32 2.71380 0.00003 0.00008 0.00000 0.00008 2.71388 R33 2.64489 -0.00001 -0.00002 0.00000 -0.00002 2.64487 R34 2.64401 -0.00001 -0.00002 0.00000 -0.00002 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04973 0.00001 0.00003 0.00000 0.00003 2.04976 R37 2.64412 -0.00005 -0.00011 0.00000 -0.00011 2.64401 R38 2.04845 -0.00001 -0.00003 0.00000 -0.00003 2.04843 R39 2.64293 0.00000 0.00001 0.00000 0.00000 2.64293 R40 2.61946 0.00003 0.00005 0.00000 0.00005 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04767 0.00001 0.00002 0.00000 0.00002 2.04769 R43 2.63327 0.00002 0.00004 0.00000 0.00004 2.63331 R44 2.63555 0.00001 0.00002 0.00000 0.00002 2.63557 R45 2.61844 0.00000 -0.00001 0.00000 -0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00001 2.04399 R47 2.61787 -0.00003 -0.00006 0.00000 -0.00006 2.61781 R48 2.62741 0.00000 -0.00001 0.00000 -0.00001 2.62741 R49 2.04694 -0.00001 -0.00004 0.00000 -0.00004 2.04690 R50 2.61553 0.00000 0.00001 0.00000 0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56228 -0.00001 -0.00003 0.00000 -0.00003 1.56224 A2 1.86706 0.00004 0.00017 0.00000 0.00017 1.86723 A3 1.91285 -0.00001 -0.00004 0.00000 -0.00004 1.91281 A4 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10681 A5 2.26119 0.00001 0.00006 0.00000 0.00006 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00001 0.00001 0.00000 0.00001 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01130 -0.00001 -0.00002 0.00000 -0.00002 2.01128 A10 2.12193 0.00001 0.00002 0.00000 0.00002 2.12194 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92920 0.00002 0.00005 0.00000 0.00005 1.92925 A13 2.14410 -0.00001 -0.00005 0.00000 -0.00006 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95485 0.00000 -0.00001 0.00000 -0.00001 1.95484 A16 1.90611 0.00000 -0.00008 0.00000 -0.00008 1.90602 A17 1.85572 0.00000 -0.00001 0.00000 -0.00001 1.85572 A18 1.92858 0.00000 -0.00005 0.00000 -0.00004 1.92853 A19 1.91795 0.00001 0.00007 0.00000 0.00007 1.91802 A20 1.89856 0.00000 0.00008 0.00000 0.00008 1.89864 A21 1.91663 0.00001 0.00002 0.00000 0.00002 1.91665 A22 1.92915 0.00001 0.00007 0.00000 0.00007 1.92922 A23 1.86682 -0.00001 -0.00001 0.00000 -0.00001 1.86681 A24 1.91670 0.00000 -0.00003 0.00000 -0.00003 1.91667 A25 1.90684 -0.00001 -0.00004 0.00000 -0.00004 1.90680 A26 1.92702 0.00001 -0.00001 0.00000 -0.00001 1.92701 A27 1.94216 0.00000 0.00003 0.00000 0.00003 1.94219 A28 1.92723 0.00001 0.00005 0.00000 0.00005 1.92728 A29 1.88485 0.00000 -0.00004 0.00000 -0.00004 1.88481 A30 1.91560 -0.00001 -0.00005 0.00000 -0.00005 1.91556 A31 1.90363 0.00000 -0.00001 0.00000 -0.00001 1.90362 A32 1.88921 0.00000 0.00001 0.00000 0.00002 1.88922 A33 1.92017 0.00000 0.00003 0.00000 0.00004 1.92021 A34 1.92792 0.00000 0.00002 0.00000 0.00001 1.92793 A35 1.92802 0.00000 0.00002 0.00000 0.00002 1.92804 A36 1.89997 0.00000 -0.00001 0.00000 -0.00001 1.89996 A37 1.89508 0.00000 -0.00003 0.00000 -0.00003 1.89504 A38 1.89197 0.00000 -0.00002 0.00000 -0.00002 1.89194 A39 1.98437 0.00001 0.00002 0.00000 0.00002 1.98440 A40 2.14173 0.00000 -0.00002 0.00000 -0.00003 2.14170 A41 2.15702 -0.00001 0.00000 0.00000 0.00000 2.15702 A42 1.92611 0.00001 0.00004 0.00000 0.00004 1.92615 A43 2.11197 0.00000 0.00004 0.00000 0.00004 2.11201 A44 2.24484 -0.00001 -0.00008 0.00000 -0.00008 2.24476 A45 1.99305 -0.00001 -0.00002 0.00000 -0.00002 1.99304 A46 2.08164 0.00000 0.00000 0.00000 0.00001 2.08165 A47 2.20843 0.00000 0.00001 -0.00001 0.00001 2.20844 A48 2.11433 -0.00001 -0.00005 0.00000 -0.00005 2.11428 A49 2.09030 0.00002 0.00005 0.00000 0.00006 2.09035 A50 2.07856 -0.00001 -0.00001 0.00000 -0.00001 2.07855 A51 2.10679 0.00001 0.00002 0.00000 0.00002 2.10682 A52 2.09875 -0.00001 -0.00004 0.00000 -0.00005 2.09870 A53 2.07746 0.00000 0.00002 0.00000 0.00002 2.07749 A54 2.08922 0.00001 0.00001 0.00000 0.00000 2.08923 A55 2.10107 0.00001 0.00006 0.00000 0.00006 2.10113 A56 2.09285 -0.00001 -0.00007 0.00000 -0.00007 2.09278 A57 2.09245 -0.00001 -0.00005 0.00000 -0.00005 2.09240 A58 2.09499 0.00001 0.00005 0.00000 0.00004 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09009 0.00000 0.00001 0.00000 0.00001 2.09011 A61 2.09280 -0.00001 -0.00007 0.00000 -0.00007 2.09273 A62 2.10029 0.00001 0.00006 0.00000 0.00006 2.10035 A63 2.10589 -0.00001 -0.00003 0.00000 -0.00003 2.10586 A64 2.08349 0.00000 -0.00001 0.00000 -0.00001 2.08349 A65 2.09379 0.00001 0.00004 0.00000 0.00004 2.09383 A66 2.09794 -0.00002 -0.00006 0.00000 -0.00006 2.09788 A67 2.14010 0.00002 0.00006 0.00000 0.00006 2.14016 A68 2.04461 0.00000 0.00001 0.00000 0.00001 2.04462 A69 2.09344 0.00000 -0.00002 0.00000 -0.00002 2.09343 A70 2.08732 0.00000 -0.00002 0.00000 -0.00002 2.08730 A71 2.10238 0.00001 0.00004 0.00000 0.00003 2.10241 A72 2.07116 0.00000 -0.00002 0.00000 -0.00002 2.07114 A73 2.07572 0.00000 -0.00001 0.00000 -0.00001 2.07571 A74 2.13630 0.00001 0.00003 0.00000 0.00003 2.13633 A75 2.06361 0.00000 -0.00002 0.00000 -0.00001 2.06359 A76 2.09936 0.00000 0.00002 0.00000 0.00002 2.09938 A77 2.12021 0.00000 -0.00001 0.00000 -0.00001 2.12021 A78 2.08107 0.00001 0.00004 0.00000 0.00004 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08223 -0.00001 -0.00004 0.00000 -0.00004 2.08219 A81 2.08493 0.00000 -0.00001 0.00000 -0.00001 2.08492 A82 2.05087 0.00001 0.00005 0.00000 0.00005 2.05093 A83 2.14734 -0.00001 -0.00004 0.00000 -0.00004 2.14729 A84 3.14013 0.00000 -0.00002 0.00000 -0.00002 3.14010 A85 3.14379 0.00000 0.00004 0.00000 0.00003 3.14382 D1 -0.00070 0.00000 0.00007 -0.00001 0.00006 -0.00064 D2 3.12934 0.00000 -0.00022 0.00000 -0.00021 3.12912 D3 0.00845 0.00000 -0.00005 0.00001 -0.00005 0.00840 D4 -3.11030 0.00000 0.00006 0.00000 0.00006 -3.11024 D5 1.21074 0.00000 -0.00024 -0.00001 -0.00025 1.21049 D6 -0.90666 0.00000 -0.00026 0.00000 -0.00026 -0.90692 D7 -3.00516 -0.00001 -0.00028 -0.00001 -0.00029 -3.00545 D8 0.00678 -0.00001 -0.00011 0.00000 -0.00010 0.00667 D9 3.08178 0.00000 0.00012 0.00001 0.00012 3.08190 D10 -0.00853 0.00000 0.00009 0.00000 0.00009 -0.00845 D11 3.13684 0.00000 0.00014 0.00000 0.00014 3.13698 D12 -3.07586 0.00000 -0.00016 -0.00001 -0.00017 -3.07602 D13 0.06952 0.00000 -0.00011 0.00000 -0.00011 0.06941 D14 -1.60692 -0.00001 -0.00010 0.00000 -0.00010 -1.60701 D15 2.53407 0.00000 0.00002 0.00000 0.00003 2.53410 D16 0.48832 0.00000 -0.00002 0.00000 -0.00002 0.48830 D17 1.45328 0.00000 0.00017 0.00001 0.00018 1.45346 D18 -0.68892 0.00000 0.00029 0.00001 0.00030 -0.68862 D19 -2.73467 0.00000 0.00025 0.00000 0.00025 -2.73441 D20 -0.00310 0.00000 0.00010 0.00000 0.00009 -0.00301 D21 3.13152 0.00001 0.00023 0.00000 0.00023 3.13176 D22 -0.00177 0.00000 -0.00005 0.00000 -0.00004 -0.00182 D23 -3.13628 -0.00001 -0.00019 0.00000 -0.00019 -3.13646 D24 0.00609 0.00000 -0.00003 0.00000 -0.00003 0.00606 D25 -3.13946 0.00000 -0.00008 0.00000 -0.00008 -3.13954 D26 -0.00727 0.00000 -0.00006 0.00000 -0.00006 -0.00733 D27 -3.13719 0.00000 0.00022 0.00000 0.00022 -3.13697 D28 0.01419 0.00000 0.00002 0.00000 0.00002 0.01421 D29 -3.13881 0.00000 -0.00015 0.00000 -0.00014 -3.13895 D30 0.92539 0.00000 0.00020 -0.00002 0.00018 0.92557 D31 3.05024 0.00001 0.00028 -0.00002 0.00026 3.05050 D32 -1.11700 0.00001 0.00022 -0.00002 0.00020 -1.11680 D33 3.05478 -0.00001 0.00006 -0.00002 0.00004 3.05482 D34 -1.10355 0.00000 0.00014 -0.00003 0.00011 -1.10344 D35 1.01240 0.00000 0.00008 -0.00002 0.00005 1.01245 D36 -1.13313 0.00000 0.00017 -0.00002 0.00015 -1.13298 D37 0.99172 0.00001 0.00025 -0.00002 0.00023 0.99195 D38 3.10767 0.00001 0.00019 -0.00002 0.00017 3.10784 D39 -1.02886 0.00000 0.00002 0.00000 0.00002 -1.02884 D40 1.10298 0.00000 0.00002 0.00000 0.00002 1.10300 D41 -3.11766 0.00000 0.00004 0.00000 0.00004 -3.11762 D42 3.13697 -0.00001 -0.00003 0.00000 -0.00003 3.13694 D43 -1.01438 -0.00001 -0.00003 0.00000 -0.00003 -1.01440 D44 1.04817 -0.00001 -0.00001 0.00000 -0.00001 1.04816 D45 1.03319 0.00001 0.00005 0.00000 0.00005 1.03324 D46 -3.11815 0.00000 0.00004 0.00001 0.00005 -3.11810 D47 -1.05561 0.00001 0.00006 0.00001 0.00007 -1.05553 D48 -0.03612 0.00001 0.00045 0.00000 0.00045 -0.03567 D49 -3.14146 0.00001 0.00040 0.00001 0.00041 -3.14105 D50 2.03753 0.00001 0.00045 0.00000 0.00045 2.03798 D51 -1.06781 0.00001 0.00040 0.00001 0.00041 -1.06740 D52 -2.13599 0.00000 0.00038 0.00000 0.00038 -2.13561 D53 1.04186 0.00000 0.00033 0.00001 0.00034 1.04220 D54 1.00177 0.00000 0.00042 0.00003 0.00045 1.00222 D55 3.09981 0.00000 0.00044 0.00003 0.00047 3.10028 D56 -1.09025 0.00000 0.00043 0.00003 0.00046 -1.08979 D57 -1.13679 0.00000 0.00037 0.00003 0.00040 -1.13639 D58 0.96125 0.00000 0.00038 0.00003 0.00041 0.96166 D59 3.05437 0.00000 0.00038 0.00003 0.00040 3.05478 D60 3.07937 0.00000 0.00039 0.00002 0.00041 3.07979 D61 -1.10577 0.00000 0.00040 0.00003 0.00043 -1.10535 D62 0.98735 0.00000 0.00040 0.00002 0.00042 0.98777 D63 2.36297 0.00000 0.00034 0.00000 0.00034 2.36332 D64 -0.79132 0.00000 0.00003 0.00001 0.00004 -0.79128 D65 -1.77282 0.00000 0.00038 0.00001 0.00038 -1.77244 D66 1.35608 0.00000 0.00007 0.00002 0.00008 1.35616 D67 0.30310 0.00000 0.00035 0.00001 0.00035 0.30346 D68 -2.85119 -0.00001 0.00004 0.00002 0.00005 -2.85114 D69 -0.01443 0.00000 0.00003 0.00000 0.00003 -0.01440 D70 3.13956 0.00001 0.00021 -0.00001 0.00020 3.13976 D71 3.10210 0.00000 -0.00009 0.00000 -0.00009 3.10201 D72 -0.02710 0.00000 0.00009 0.00000 0.00009 -0.02701 D73 2.82926 0.00000 0.00017 0.00000 0.00017 2.82942 D74 -0.31142 0.00000 -0.00003 0.00000 -0.00003 -0.31145 D75 -0.32529 0.00000 -0.00002 0.00001 -0.00001 -0.32531 D76 2.81722 0.00000 -0.00022 0.00000 -0.00022 2.81700 D77 3.12953 0.00000 -0.00009 0.00000 -0.00010 3.12944 D78 -0.03270 0.00000 -0.00008 0.00000 -0.00008 -0.03278 D79 -0.01297 0.00000 0.00010 0.00000 0.00010 -0.01287 D80 3.10798 0.00000 0.00012 0.00000 0.00012 3.10810 D81 -3.13316 0.00000 0.00013 0.00000 0.00013 -3.13303 D82 0.00328 0.00000 0.00010 0.00000 0.00010 0.00338 D83 0.00933 0.00000 -0.00007 0.00000 -0.00007 0.00926 D84 -3.13741 0.00000 -0.00010 0.00000 -0.00009 -3.13751 D85 0.00733 0.00000 -0.00005 0.00000 -0.00005 0.00729 D86 3.13873 0.00000 -0.00004 0.00000 -0.00003 3.13869 D87 -3.11387 0.00000 -0.00006 0.00000 -0.00006 -3.11393 D88 0.01752 0.00000 -0.00005 0.00000 -0.00005 0.01748 D89 3.14000 0.00000 0.00011 0.00000 0.00010 3.14010 D90 0.00206 0.00000 -0.00005 0.00000 -0.00005 0.00201 D91 0.00856 0.00000 0.00010 0.00000 0.00009 0.00865 D92 -3.12938 0.00000 -0.00006 0.00000 -0.00006 -3.12944 D93 3.13961 0.00000 -0.00007 0.00000 -0.00007 3.13954 D94 0.00012 0.00000 0.00007 0.00000 0.00007 0.00019 D95 -0.00564 0.00000 0.00008 0.00000 0.00008 -0.00556 D96 3.13805 0.00001 0.00022 0.00000 0.00022 3.13827 D97 -0.00013 0.00000 -0.00003 0.00000 -0.00002 -0.00015 D98 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13935 0.00000 -0.00016 0.00000 -0.00016 3.13919 D100 0.00294 0.00000 -0.00014 0.00000 -0.00014 0.00281 D101 -3.10654 0.00000 -0.00009 0.00001 -0.00009 -3.10663 D102 0.02502 0.00000 -0.00009 0.00001 -0.00009 0.02493 D103 0.00074 0.00000 -0.00004 0.00000 -0.00004 0.00069 D104 3.13229 0.00000 -0.00005 0.00000 -0.00005 3.13225 D105 -0.02625 0.00000 0.00006 -0.00001 0.00005 -0.02620 D106 3.10456 0.00000 0.00003 -0.00001 0.00002 3.10459 D107 -3.13263 0.00001 0.00001 0.00000 0.00001 -3.13262 D108 -0.00182 0.00000 -0.00002 0.00000 -0.00002 -0.00183 D109 3.14063 0.00000 0.00005 0.00000 0.00005 3.14068 D110 0.00083 0.00000 0.00011 0.00000 0.00011 0.00093 D111 0.00916 0.00000 0.00005 0.00000 0.00006 0.00921 D112 -3.13064 0.00000 0.00011 0.00000 0.00011 -3.13053 D113 -3.14115 0.00000 -0.00004 0.00000 -0.00005 -3.14120 D114 -0.00101 0.00000 -0.00008 -0.00001 -0.00008 -0.00109 D115 -0.00136 0.00000 -0.00010 0.00000 -0.00010 -0.00146 D116 3.13879 0.00000 -0.00013 0.00000 -0.00013 3.13865 D117 0.00031 0.00000 0.00003 0.00000 0.00003 0.00034 D118 3.14129 0.00000 0.00004 0.00000 0.00004 3.14133 D119 -3.13982 0.00000 0.00007 0.00000 0.00007 -3.13975 D120 0.00116 0.00000 0.00007 0.00000 0.00008 0.00124 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00130 0.00000 0.00002 0.00000 0.00002 0.00133 D123 -0.00868 0.00000 -0.00002 0.00000 -0.00001 -0.00869 D124 -3.13969 0.00000 0.00002 0.00000 0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.002224 0.000006 NO RMS Displacement 0.000532 0.000004 NO Predicted change in Energy=-5.744767D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988515 7.925124 6.666731 2 9 0 -2.032095 10.800183 2.837394 3 9 0 2.387598 9.510134 -0.021495 4 8 0 1.075901 8.398673 4.442582 5 7 0 1.120345 11.153769 5.092978 6 7 0 2.125772 10.890870 5.957570 7 7 0 2.739798 12.499607 4.489724 8 7 0 -0.505157 7.357800 6.483453 9 7 0 3.779341 4.284893 11.994657 10 6 0 3.068384 11.722468 5.555646 11 6 0 1.508276 12.107709 4.225989 12 6 0 -0.107259 10.392660 5.135206 13 6 0 -0.066067 9.168007 4.179949 14 6 0 -1.360509 8.308923 4.362915 15 6 0 -1.357701 7.090944 3.428071 16 6 0 -1.491120 7.853066 5.792505 17 6 0 -2.205363 7.240678 8.035355 18 6 0 -0.886383 7.012503 7.763388 19 6 0 2.993034 4.750097 11.280918 20 6 0 0.113081 6.438033 8.683189 21 6 0 -0.104037 6.415769 10.065672 22 6 0 0.834628 5.860902 10.920550 23 6 0 2.016626 5.324524 10.398247 24 6 0 2.249180 5.351291 9.019399 25 6 0 1.301646 5.904962 8.172556 26 6 0 0.048599 9.657478 2.738907 27 6 0 1.174525 9.344554 1.979840 28 6 0 1.292197 9.826375 0.686037 29 6 0 0.322349 10.622797 0.099413 30 6 0 -0.806489 10.941969 0.845712 31 6 0 -0.921995 10.458251 2.137364 32 1 0 4.026176 11.775097 6.052968 33 1 0 0.868753 12.478460 3.437751 34 1 0 0.945592 7.984804 5.312557 35 1 0 -2.220465 8.939508 4.125036 36 1 0 -2.753213 7.027881 8.941027 37 1 0 -1.004647 6.851782 10.484404 38 1 0 0.662272 5.848884 11.990672 39 1 0 3.167310 4.937704 8.618044 40 1 0 1.476166 5.923271 7.103267 41 1 0 1.956047 8.733237 2.410477 42 1 0 0.450876 10.983025 -0.913990 43 1 0 -1.596996 11.561160 0.438703 44 1 0 -0.943528 11.046105 4.882714 45 1 0 -0.223687 10.055634 6.165865 46 1 0 -0.469886 6.482136 3.610058 47 1 0 -2.246628 6.478288 3.596261 48 1 0 -1.352093 7.411022 2.383721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883086 0.000000 3 F 8.726237 5.419516 0.000000 4 O 4.657313 4.243055 4.783710 0.000000 5 N 5.457433 3.892372 5.519538 2.831173 0.000000 6 N 5.954367 5.199190 6.142003 3.099752 1.351857 7 N 7.647145 5.328152 5.423290 4.425882 2.190394 8 N 2.553921 5.241687 7.437400 2.783579 4.357184 9 N 9.351040 12.652164 13.176798 9.014744 10.093804 10 C 7.234663 5.852725 6.038410 4.031936 2.081427 11 C 6.608507 4.021448 5.055859 3.740428 1.346166 12 C 4.090959 3.025064 5.796095 2.419830 1.445019 13 C 4.033553 2.886472 4.877464 1.401764 2.486854 14 C 2.846977 2.997435 5.891881 2.439363 3.844577 15 C 3.720797 3.816040 5.637309 2.943095 5.041743 16 C 1.735412 4.208424 7.182821 2.951199 4.266582 17 C 1.718989 6.302293 9.547699 5.001566 5.918631 18 C 2.540568 6.318591 8.806902 4.098753 5.320538 19 C 8.194537 11.539002 12.278805 7.984381 9.099702 20 C 3.987158 7.602858 9.506984 4.770102 6.011851 21 C 4.706502 8.671130 10.841323 6.078100 6.976778 22 C 6.080493 9.897071 11.638598 6.961506 7.877605 23 C 6.763044 10.175534 11.235123 6.767962 7.932799 24 C 6.292305 9.286384 9.952532 5.622311 7.096464 25 C 4.975343 7.971260 9.017707 4.492468 6.088239 26 C 5.258603 2.375871 3.621111 2.354240 2.988172 27 C 6.427490 3.624454 2.346125 2.639984 3.601086 28 C 7.596576 4.077690 1.341831 4.024518 4.605718 29 C 7.833833 3.615441 2.349018 4.937377 5.084725 30 C 6.909910 2.342864 3.606160 4.790534 4.668706 31 C 5.585911 1.356201 4.063619 3.680689 3.659309 32 H 8.025266 6.927700 6.686860 4.764211 3.122737 33 H 6.785109 3.404697 4.804604 4.206810 2.134920 34 H 4.161075 4.787422 5.732201 0.972175 3.181367 35 H 2.842374 2.270598 6.225237 3.355498 4.123211 36 H 2.456182 7.211422 10.626209 6.064420 6.843601 37 H 4.434232 8.667312 11.355531 6.574585 7.217351 38 H 6.781103 10.749767 12.675712 7.977856 8.713772 39 H 7.115228 9.737473 9.805952 5.812639 7.433412 40 H 4.912367 7.368164 8.028606 3.656100 5.614799 41 H 6.573997 4.512184 2.589265 2.239652 3.708528 42 H 8.868343 4.502384 2.591687 5.980167 6.046570 43 H 7.344755 2.553843 4.505050 5.759926 5.404829 44 H 4.135844 2.329977 6.124285 3.358676 2.077348 45 H 3.526218 3.860494 6.737937 2.721057 2.040443 46 H 4.215324 4.656505 5.524687 2.599167 5.152867 47 H 3.474409 4.393254 6.614854 3.929801 5.952880 48 H 4.613714 3.486349 4.916973 3.333095 5.240341 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436319 6.398661 0.000000 9 N 9.100530 11.175249 7.627126 0.000000 10 C 1.319702 1.359450 5.716760 9.863256 0.000000 11 C 2.204624 1.319010 5.631313 11.256393 2.085746 12 C 2.431239 3.600223 3.344617 9.973091 3.468409 13 C 3.306410 4.366737 2.962394 9.985070 4.271135 14 C 4.622070 5.864335 2.476478 10.042627 5.717516 15 C 5.742159 6.868059 3.183301 10.375429 6.750394 16 C 4.726247 6.417807 1.301853 8.886862 5.984768 17 C 6.033227 8.042540 2.304955 7.760762 7.351721 18 C 5.232188 7.346725 1.379419 6.863853 6.534376 19 C 8.173082 10.307247 6.484838 1.159361 9.022104 20 C 5.595327 7.824798 2.463133 5.389184 6.814733 21 C 6.471096 8.728784 3.725670 4.831381 7.652819 22 C 7.183231 9.437033 4.870683 3.508397 8.254078 23 C 7.121498 9.322845 5.081261 2.595481 8.092630 24 C 6.330637 8.476856 4.247761 3.511518 7.297984 25 C 5.517666 7.689010 2.868509 4.834465 6.619136 26 C 4.024387 4.287844 4.429084 11.333667 4.617067 27 C 4.372447 4.324806 5.201062 11.518758 4.693353 28 C 5.442155 4.869266 6.552433 12.836619 5.519339 29 C 6.135324 5.351757 7.218098 13.914620 6.206486 30 C 5.893374 5.318008 6.687390 13.771183 6.148764 31 C 4.906119 4.807229 5.354907 12.545084 5.404259 32 H 2.098212 2.150213 6.342776 9.563877 1.080493 33 H 3.232649 2.146602 6.114334 12.199455 3.145692 34 H 3.202201 4.927441 1.966927 8.146775 4.305284 35 H 5.104485 6.116495 3.317561 10.935907 6.145196 36 H 6.901319 8.940193 3.346980 7.715110 8.209198 37 H 6.826858 9.047375 4.063638 5.635275 8.037774 38 H 7.997612 10.237796 5.828309 3.487435 9.038690 39 H 6.603265 8.626016 4.888799 3.493174 7.444533 40 H 5.139227 7.188571 2.523427 5.649301 6.209748 41 H 4.155244 4.372993 4.953633 10.722344 4.479384 42 H 7.073337 6.061296 8.293276 14.919009 7.018142 43 H 6.690753 6.008264 7.443074 14.676142 6.926391 44 H 3.255766 3.979196 4.044518 10.890326 4.123802 45 H 2.502191 4.191025 2.731006 9.126911 3.740111 46 H 5.628960 6.876470 3.004069 9.653254 6.615568 47 H 6.645641 7.868862 3.484557 10.566757 7.719453 48 H 6.080895 6.860941 4.186638 11.334655 6.941923 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335044 1.553701 0.000000 14 C 4.762294 2.551280 1.564315 0.000000 15 C 5.832532 3.921638 2.558873 1.535387 0.000000 16 C 5.436206 2.965915 2.521940 1.506185 2.487806 17 C 7.210435 4.769476 4.812000 3.916854 4.687006 18 C 6.648963 4.351992 4.261473 3.669975 4.361567 19 C 10.301018 8.900567 8.905043 8.915006 9.277697 20 C 7.345640 5.317500 5.269157 4.933200 5.495976 21 C 8.312619 6.334443 6.497537 6.138745 6.788614 22 C 9.181152 7.409061 7.562003 7.335803 7.902946 23 C 9.185139 7.608974 7.601132 7.532391 7.942901 24 C 8.317145 6.786395 6.583917 6.592441 6.877422 25 C 7.354737 5.599102 5.334699 5.232539 5.566760 26 C 3.216473 2.511380 1.526215 2.538027 3.006613 27 C 3.576534 3.563401 2.531939 3.630148 3.686231 28 C 4.216922 4.698325 3.806015 4.781102 4.692898 29 C 4.543128 5.059322 4.349490 5.134537 5.135808 30 C 4.259502 4.380687 3.848675 4.428384 4.669347 31 C 3.604064 3.107274 2.563102 3.124897 3.632426 32 H 3.128627 4.454066 5.201113 6.624728 7.603783 33 H 1.080632 2.860859 3.519068 4.817735 5.829453 34 H 4.300650 2.633955 1.925156 2.514950 3.107318 35 H 4.893996 2.756399 2.167178 1.092588 2.155763 36 H 8.136124 5.727747 5.871010 4.953766 5.687189 37 H 8.550282 6.477426 6.781739 6.302581 7.069207 38 H 10.008942 8.260478 8.517890 8.265962 8.884883 39 H 8.570385 7.253240 6.931585 7.069114 7.214428 40 H 6.821072 5.133803 4.631693 4.609510 4.785532 41 H 3.857932 3.799350 2.721948 3.871898 3.835824 42 H 5.366786 6.103509 5.432287 6.186894 6.105141 43 H 4.927977 5.063778 4.697643 5.102196 5.382975 44 H 2.751297 1.090912 2.188851 2.817131 4.234480 45 H 3.312676 1.090596 2.180960 2.755720 4.191765 46 H 5.994961 4.213047 2.775203 2.167292 1.091779 47 H 6.796045 4.718851 3.511428 2.173520 1.092624 48 H 5.799528 4.243871 2.822640 2.173363 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226349 1.365920 0.000000 19 C 7.736842 6.615134 5.704505 0.000000 20 C 3.596085 2.537540 1.474781 4.229829 0.000000 21 C 4.716967 3.036155 2.503731 3.720636 1.399606 22 C 5.972827 4.412445 3.775677 2.454072 2.420640 23 C 6.317489 5.203854 4.268398 1.436122 2.793710 24 C 5.537289 4.937720 3.764166 2.455447 2.420117 25 C 4.154431 3.755273 2.486270 3.722421 1.399142 26 C 3.866664 6.242886 5.754606 10.281927 6.760433 27 C 4.885347 7.247013 6.567741 10.532143 7.383048 28 C 6.141402 8.539979 7.921678 11.870676 8.765022 29 C 6.585695 8.989285 8.557557 12.909191 9.551819 30 C 5.872035 8.206544 7.956213 12.714919 9.086093 31 C 4.524483 6.840037 6.597468 11.468001 7.751216 32 H 6.774270 7.957569 7.052736 8.817566 7.121420 33 H 5.701591 7.617251 7.188068 11.214073 8.035696 34 H 2.487020 4.230351 3.210619 7.090605 3.800886 35 H 2.119612 4.263432 4.327901 9.794814 5.699085 36 H 3.490988 1.079659 2.207289 6.609293 2.937694 37 H 4.822151 2.755141 2.728323 4.586171 2.159834 38 H 6.860840 5.079858 4.649976 2.672739 3.404138 39 H 6.179318 5.874421 4.633320 2.675157 3.403461 40 H 3.774518 4.019702 2.683994 4.596738 2.149217 41 H 4.908744 7.154322 6.300316 9.778827 6.929025 42 H 7.651475 10.057413 9.635881 13.929384 10.624354 43 H 6.513399 8.760468 8.651373 13.601933 9.856081 44 H 3.364977 5.100259 4.956964 9.801696 6.065835 45 H 2.568481 3.917399 3.500270 8.041130 4.420109 46 H 2.772263 4.813577 4.207720 8.592664 5.106707 47 H 2.698943 4.504276 4.415948 9.460161 5.607734 48 H 3.440136 5.718221 5.414473 10.252842 6.540392 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786652 2.423847 1.398578 0.000000 25 C 2.412624 2.787744 2.408694 1.386187 0.000000 26 C 8.013330 9.053789 9.017378 7.926561 6.721313 27 C 8.694433 9.601440 9.366928 8.164338 7.084962 28 C 10.077661 10.985427 10.729328 9.507214 8.451363 29 C 10.826228 11.833642 11.705053 10.538862 9.401736 30 C 10.295027 11.402318 11.435759 10.363491 9.137741 31 C 8.936933 10.068053 10.160356 9.137822 7.880391 32 H 7.866565 8.298014 8.033034 7.295390 6.809861 33 H 9.035036 9.989270 10.047135 9.157342 8.112746 34 H 5.114264 5.997738 5.838531 4.730265 3.554169 35 H 6.792620 8.061664 8.388935 7.537096 6.164103 36 H 2.942388 4.260629 5.270322 5.276461 4.277076 37 H 1.084686 2.134244 3.386449 3.871060 3.400014 38 H 2.148072 1.083980 2.155237 3.405047 3.871686 39 H 3.870660 3.405177 2.154721 1.084021 2.148196 40 H 3.393441 3.871319 3.392270 2.143893 1.083593 41 H 8.259334 9.051476 8.684898 7.429760 6.452049 42 H 11.904652 12.901153 12.745074 11.559522 10.443939 43 H 11.017373 12.176816 12.294162 11.268713 10.010354 44 H 7.000558 8.154975 8.480572 7.728936 6.503477 45 H 5.335863 6.428284 6.731676 6.032294 4.856082 46 H 6.466313 7.451911 7.321361 6.158985 4.928270 47 H 6.815269 7.969976 8.110088 7.133922 5.819057 48 H 7.846053 8.947741 8.940603 7.825847 6.543788 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786108 2.382127 1.390363 0.000000 31 C 1.394684 2.379187 2.721813 2.393474 1.384085 32 H 5.593607 5.534422 6.330570 7.105699 7.152921 33 H 3.019764 3.469923 3.845099 3.858308 3.447594 34 H 3.197828 3.606706 4.991614 5.875739 5.636250 35 H 2.754176 4.036321 4.995202 5.050249 4.094282 36 H 7.295972 8.321792 9.609463 10.027794 9.200214 37 H 8.305057 9.126353 10.494365 11.127872 10.472501 38 H 10.023829 10.615972 12.000501 12.818263 12.341269 39 H 8.158852 8.213237 9.504308 10.629259 10.594876 40 H 5.918604 6.168116 7.513248 8.512979 8.339954 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163147 43 H 3.409242 3.869080 3.379067 2.163223 1.083493 44 H 2.740166 3.975940 4.909003 4.966046 4.040670 45 H 3.460738 4.470283 5.690253 6.117326 5.424876 46 H 3.333245 3.681729 4.778992 5.486104 5.257853 47 H 4.013772 4.746850 5.674713 6.000379 5.437275 48 H 2.671078 3.207096 3.963374 4.282210 3.889825 31 32 33 34 35 31 C 0.000000 32 H 6.445962 0.000000 33 H 2.996502 4.159736 0.000000 34 H 4.437079 4.940095 4.869676 0.000000 35 H 2.818411 7.125869 4.747611 3.513628 0.000000 36 H 7.836493 8.765675 8.550643 5.269028 5.208829 37 H 9.093213 8.317803 9.210020 5.642267 6.802821 38 H 10.992900 9.038373 10.823418 7.017097 8.929186 39 H 9.444472 7.353040 9.433016 5.014687 8.076489 40 H 7.139846 6.469123 7.534949 2.781738 5.624289 41 H 3.366510 5.177460 4.032889 3.162789 4.519459 42 H 3.386876 7.870747 4.620454 6.928489 6.058367 43 H 2.134827 7.948950 3.989442 6.558165 4.566270 44 H 2.807665 5.157411 2.724688 3.622858 2.577284 45 H 4.108351 4.585917 3.808690 2.526596 3.065590 46 H 4.264120 7.361917 6.146344 2.675834 3.060786 47 H 4.441074 8.569695 6.762602 3.924987 2.517517 48 H 3.087277 7.838004 5.632234 3.766518 2.474372 36 37 38 39 40 36 H 0.000000 37 H 2.338912 0.000000 38 H 4.728204 2.460339 0.000000 39 H 6.286951 4.955019 4.298847 0.000000 40 H 4.741853 4.295190 4.955269 2.475047 0.000000 41 H 8.230033 8.803061 10.088285 7.376117 5.490762 42 H 11.091921 12.211024 13.890083 11.609676 9.535656 43 H 9.704481 11.110591 13.083669 11.552939 9.254540 44 H 5.990908 6.998215 8.950574 8.256163 6.085162 45 H 4.823621 5.433632 7.239479 6.610994 4.565593 46 H 5.825002 6.905016 8.480418 6.379215 4.037568 47 H 5.396777 7.009175 8.906402 7.543369 5.144543 48 H 6.716263 8.127394 9.939389 8.087588 5.699698 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457449 5.962393 4.521232 0.000000 45 H 4.539043 7.172129 6.078895 1.773606 0.000000 46 H 3.520170 6.447698 6.092976 4.761701 4.400301 47 H 4.914606 6.921817 6.018952 4.921176 4.846912 48 H 3.562690 5.185056 4.589849 4.430092 4.750988 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729438 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6006368971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5581869570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000529 -0.000051 0.000070 Rot= 1.000000 0.000003 -0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2048 1043. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3246 383. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 7 cycles NFock= 7 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 0.000001037 -0.000000301 0.000000104 2 9 0.000000228 0.000000871 0.000000583 3 9 0.000000229 0.000000937 -0.000000072 4 8 0.000000653 -0.000000199 -0.000000075 5 7 0.000001237 0.000001660 -0.000001142 6 7 0.000000254 -0.000000036 0.000000403 7 7 0.000000494 0.000000074 -0.000000113 8 7 -0.000000640 -0.000000123 -0.000001128 9 7 -0.000000647 -0.000001663 -0.000001569 10 6 0.000001080 -0.000000993 0.000001670 11 6 -0.000001607 -0.000001040 0.000001653 12 6 -0.000000158 -0.000000366 0.000000078 13 6 -0.000000475 0.000001060 0.000000571 14 6 0.000000192 0.000000607 0.000000390 15 6 -0.000000743 0.000000829 0.000000101 16 6 -0.000000886 0.000000953 -0.000001062 17 6 -0.000000681 0.000000149 -0.000000450 18 6 -0.000000623 -0.000000779 0.000001925 19 6 0.000001158 -0.000002292 0.000000290 20 6 -0.000000134 -0.000000667 -0.000000177 21 6 -0.000000277 -0.000001170 -0.000000084 22 6 -0.000000975 -0.000000591 -0.000000627 23 6 -0.000000320 -0.000001159 -0.000001232 24 6 -0.000000446 -0.000000916 -0.000001753 25 6 0.000000580 -0.000000737 -0.000000490 26 6 0.000000287 0.000000307 0.000000858 27 6 0.000000529 0.000000482 -0.000000353 28 6 -0.000001360 0.000000976 0.000000790 29 6 0.000000370 0.000001194 0.000000224 30 6 0.000000482 0.000001164 0.000000258 31 6 -0.000000307 0.000000762 0.000000368 32 1 0.000001042 -0.000000481 0.000000551 33 1 0.000000938 0.000000246 0.000001235 34 1 0.000000034 0.000000104 -0.000000533 35 1 -0.000000259 0.000000409 0.000000380 36 1 0.000000382 -0.000000309 -0.000000438 37 1 0.000000318 -0.000000976 -0.000000061 38 1 -0.000000135 -0.000001375 -0.000000299 39 1 -0.000000020 -0.000001242 -0.000001166 40 1 -0.000000130 -0.000000643 -0.000000974 41 1 -0.000000241 0.000000507 0.000000039 42 1 -0.000000212 0.000001264 0.000000783 43 1 0.000000070 0.000001333 0.000000811 44 1 0.000000134 0.000000105 0.000000966 45 1 0.000000390 0.000000245 0.000000109 46 1 -0.000000206 0.000000579 -0.000000445 47 1 -0.000000289 0.000000571 -0.000000369 48 1 -0.000000346 0.000000670 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002292 RMS 0.000000784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001926 RMS 0.000000344 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= -5.74D-08 DEPred=-5.74D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.18D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00209 0.00382 0.00484 0.00682 Eigenvalues --- 0.00814 0.00837 0.00910 0.01025 0.01475 Eigenvalues --- 0.01624 0.01731 0.01750 0.01916 0.01936 Eigenvalues --- 0.02022 0.02088 0.02124 0.02153 0.02174 Eigenvalues --- 0.02179 0.02208 0.02227 0.02249 0.02271 Eigenvalues --- 0.02344 0.02385 0.02576 0.02645 0.02895 Eigenvalues --- 0.02944 0.03183 0.04073 0.04270 0.04683 Eigenvalues --- 0.04867 0.05026 0.05303 0.05365 0.05517 Eigenvalues --- 0.05604 0.05728 0.06030 0.06650 0.07037 Eigenvalues --- 0.07474 0.07763 0.08758 0.08913 0.11569 Eigenvalues --- 0.12135 0.13122 0.13467 0.14247 0.14342 Eigenvalues --- 0.14956 0.15342 0.15445 0.15683 0.15763 Eigenvalues --- 0.15831 0.15909 0.15965 0.16030 0.16277 Eigenvalues --- 0.17324 0.18110 0.18852 0.19504 0.20130 Eigenvalues --- 0.20455 0.20962 0.21798 0.22014 0.22198 Eigenvalues --- 0.22600 0.22736 0.22899 0.24197 0.24267 Eigenvalues --- 0.24648 0.25047 0.25576 0.26817 0.27443 Eigenvalues --- 0.27912 0.29181 0.30343 0.30529 0.31360 Eigenvalues --- 0.31951 0.32137 0.32891 0.33334 0.34024 Eigenvalues --- 0.34389 0.34555 0.34659 0.34764 0.35223 Eigenvalues --- 0.35367 0.35506 0.35569 0.35615 0.35675 Eigenvalues --- 0.35781 0.36231 0.36438 0.36519 0.37184 Eigenvalues --- 0.37576 0.38091 0.38562 0.39810 0.41723 Eigenvalues --- 0.41834 0.42512 0.43559 0.44366 0.45028 Eigenvalues --- 0.45277 0.46738 0.46785 0.47763 0.47893 Eigenvalues --- 0.48456 0.48929 0.49019 0.49801 0.51066 Eigenvalues --- 0.51418 0.52584 0.53375 0.55713 0.59903 Eigenvalues --- 0.63046 0.66272 1.27690 Eigenvalue 1 is 3.36D-06 Eigenvector: D19 D30 D18 D31 D32 1 -0.21094 -0.19894 -0.19036 -0.18401 -0.18256 D17 D36 D113 D16 D37 1 -0.17817 -0.17473 -0.16896 -0.16451 -0.15979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 141 140 139 138 137 RFO step: Lambda=-5.62125755D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.70791 0.00135 0.30061 0.04342 -0.05329 Iteration 1 RMS(Cart)= 0.00019398 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 3.27945 0.00000 0.00000 -0.00001 -0.00001 3.27944 R2 3.24842 0.00000 0.00000 -0.00003 -0.00003 3.24839 R3 2.56285 0.00000 0.00000 0.00002 0.00002 2.56287 R4 2.53569 0.00000 0.00000 -0.00001 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00001 0.00001 1.83715 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54388 0.00000 0.00000 -0.00006 -0.00006 2.54382 R9 2.73069 0.00000 0.00000 0.00002 0.00002 2.73071 R10 2.49388 0.00000 0.00000 0.00001 0.00001 2.49388 R11 2.56899 0.00000 0.00000 0.00006 0.00006 2.56905 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00003 0.00003 2.46017 R14 2.60672 0.00000 0.00000 0.00001 0.00001 2.60674 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00003 0.00003 2.04187 R17 2.04210 0.00000 0.00000 -0.00003 -0.00003 2.04207 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00001 0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00001 0.00001 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90146 R24 2.84628 0.00000 0.00000 -0.00002 -0.00002 2.84625 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R28 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 R29 2.58121 0.00000 0.00000 -0.00002 -0.00002 2.58120 R30 2.04026 0.00000 0.00000 -0.00002 -0.00002 2.04024 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71388 0.00000 0.00000 0.00004 0.00004 2.71391 R33 2.64487 0.00000 0.00000 -0.00002 -0.00002 2.64485 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 -0.00002 -0.00002 2.61832 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64403 R38 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64292 R40 2.61951 0.00000 0.00000 -0.00002 -0.00002 2.61949 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00001 0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00002 0.00002 2.63559 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00002 -0.00002 2.61780 R48 2.62741 0.00000 0.00000 -0.00002 -0.00002 2.62738 R49 2.04690 0.00000 0.00000 -0.00002 -0.00002 2.04689 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 -0.00003 -0.00003 1.86720 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10681 0.00000 0.00000 0.00001 0.00000 2.10682 A5 2.26125 0.00000 0.00000 -0.00002 -0.00002 2.26122 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00002 0.00002 1.95887 A9 2.01128 0.00000 0.00000 -0.00004 -0.00004 2.01125 A10 2.12194 0.00000 0.00000 0.00004 0.00004 2.12199 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92925 0.00000 0.00000 0.00002 0.00002 1.92927 A13 2.14404 0.00000 0.00000 0.00002 0.00002 2.14406 A14 2.20988 0.00000 0.00000 -0.00003 -0.00003 2.20985 A15 1.95484 0.00000 0.00000 -0.00002 -0.00002 1.95482 A16 1.90602 0.00000 0.00000 0.00007 0.00007 1.90609 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 -0.00002 -0.00001 1.92852 A19 1.91802 0.00000 0.00000 -0.00002 -0.00002 1.91800 A20 1.89864 0.00000 0.00000 -0.00001 -0.00001 1.89862 A21 1.91665 0.00000 0.00000 -0.00005 -0.00005 1.91661 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00001 0.00001 1.86683 A24 1.91667 0.00000 0.00000 0.00007 0.00007 1.91674 A25 1.90680 0.00000 0.00000 -0.00002 -0.00002 1.90679 A26 1.92701 0.00000 0.00000 -0.00003 -0.00003 1.92698 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 -0.00002 -0.00002 1.92726 A29 1.88481 0.00000 0.00000 0.00002 0.00002 1.88483 A30 1.91556 0.00000 0.00000 0.00004 0.00004 1.91560 A31 1.90362 0.00000 0.00000 -0.00001 0.00000 1.90361 A32 1.88922 0.00000 0.00000 -0.00004 -0.00004 1.88918 A33 1.92021 0.00000 0.00000 0.00002 0.00002 1.92023 A34 1.92793 0.00000 0.00000 -0.00001 0.00000 1.92793 A35 1.92804 0.00000 0.00000 -0.00001 0.00000 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89503 A38 1.89194 0.00000 0.00000 0.00001 0.00001 1.89195 A39 1.98440 0.00000 0.00000 -0.00003 -0.00003 1.98437 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0.00006 0.00006 3.13237 D122 0.00133 0.00000 0.00000 0.00004 0.00004 0.00137 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13968 0.00000 0.00000 -0.00002 -0.00003 -3.13970 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001079 0.000006 NO RMS Displacement 0.000194 0.000004 NO Predicted change in Energy=-1.933448D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988561 7.924946 6.666698 2 9 0 -2.032234 10.800236 2.837314 3 9 0 2.387416 9.510007 -0.021547 4 8 0 1.075828 8.398740 4.442598 5 7 0 1.120343 11.153650 5.093050 6 7 0 2.125587 10.890757 5.957850 7 7 0 2.740043 12.499182 4.489841 8 7 0 -0.505181 7.357798 6.483395 9 7 0 3.779348 4.285053 11.994774 10 6 0 3.068346 11.722248 5.556039 11 6 0 1.508527 12.107365 4.225977 12 6 0 -0.107362 10.392682 5.135161 13 6 0 -0.066180 9.168012 4.179932 14 6 0 -1.360586 8.308852 4.362857 15 6 0 -1.357706 7.090914 3.427965 16 6 0 -1.491190 7.852992 5.792434 17 6 0 -2.205314 7.240690 8.035345 18 6 0 -0.886342 7.012541 7.763367 19 6 0 2.993100 4.750163 11.280908 20 6 0 0.113169 6.438152 8.683156 21 6 0 -0.103951 6.415875 10.065627 22 6 0 0.834694 5.861010 10.920511 23 6 0 2.016695 5.324610 10.398215 24 6 0 2.249283 5.351424 9.019377 25 6 0 1.301768 5.905125 8.172551 26 6 0 0.048467 9.657476 2.738881 27 6 0 1.174383 9.344511 1.979809 28 6 0 1.292110 9.826421 0.686045 29 6 0 0.322362 10.622980 0.099464 30 6 0 -0.806479 10.942158 0.845734 31 6 0 -0.922076 10.458333 2.137344 32 1 0 4.026063 11.774899 6.053539 33 1 0 0.869251 12.477971 3.437493 34 1 0 0.945509 7.984918 5.312598 35 1 0 -2.220593 8.939387 4.125010 36 1 0 -2.753163 7.027872 8.941001 37 1 0 -1.004550 6.851867 10.484400 38 1 0 0.662331 5.848980 11.990637 39 1 0 3.167434 4.937860 8.618040 40 1 0 1.476326 5.923414 7.103267 41 1 0 1.955836 8.733092 2.410426 42 1 0 0.450930 10.983240 -0.913913 43 1 0 -1.596962 11.561385 0.438733 44 1 0 -0.943579 11.046170 4.882584 45 1 0 -0.223924 10.055664 6.165811 46 1 0 -0.469896 6.482105 3.609960 47 1 0 -2.246640 6.478240 3.596082 48 1 0 -1.352041 7.411042 2.383624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883240 0.000000 3 F 8.726177 5.419510 0.000000 4 O 4.657291 4.243132 4.783698 0.000000 5 N 5.457471 3.892556 5.519614 2.831007 0.000000 6 N 5.954243 5.199367 6.142329 3.099698 1.351853 7 N 7.647173 5.328405 5.423295 4.425548 2.190376 8 N 2.553906 5.241773 7.437297 2.783523 4.357049 9 N 9.351032 12.652319 13.176857 9.014810 10.093647 10 C 7.234583 5.852990 6.038803 4.031822 2.081436 11 C 6.608597 4.021686 5.055706 3.740060 1.346133 12 C 4.091043 3.025117 5.796091 2.419791 1.445028 13 C 4.033550 2.886546 4.877450 1.401769 2.486841 14 C 2.846993 2.997564 5.891799 2.439375 3.844615 15 C 3.720845 3.816140 5.637117 2.943124 5.041732 16 C 1.735407 4.208528 7.182733 2.951182 4.266565 17 C 1.718975 6.302368 9.547590 5.001479 5.918475 18 C 2.540569 6.318679 8.806799 4.098678 5.320353 19 C 8.194538 11.539135 12.278780 7.984392 9.099530 20 C 3.987153 7.602921 9.506857 4.770004 6.011587 21 C 4.706484 8.671182 10.841200 6.077999 6.976526 22 C 6.080464 9.897137 11.638504 6.961435 7.877369 23 C 6.763029 10.175635 11.235053 6.767930 7.932586 24 C 6.292307 9.286488 9.952447 5.622280 7.096223 25 C 4.975359 7.971351 9.017597 4.492406 6.087960 26 C 5.258607 2.375902 3.621104 2.354259 2.988238 27 C 6.427457 3.624479 2.346116 2.639987 3.601135 28 C 7.596576 4.077688 1.341827 4.024518 4.605729 29 C 7.833911 3.615434 2.349000 4.937385 5.084711 30 C 6.910042 2.342863 3.606134 4.790562 4.668733 31 C 5.586006 1.356211 4.063603 3.680726 3.659391 32 H 8.025151 6.927990 6.687419 4.764186 3.122771 33 H 6.785316 3.404942 4.804018 4.206309 2.134887 34 H 4.161021 4.787484 5.732198 0.972178 3.181136 35 H 2.842366 2.270770 6.225214 3.355526 4.123338 36 H 2.456137 7.211481 10.626091 6.064328 6.843450 37 H 4.434259 8.667392 11.355442 6.574508 7.217143 38 H 6.781075 10.749834 12.675630 7.977790 8.713552 39 H 7.115244 9.737597 9.805887 5.812643 7.433181 40 H 4.912427 7.368293 8.028493 3.656063 5.614540 41 H 6.573888 4.512208 2.589276 2.239627 3.708587 42 H 8.868423 4.502366 2.591662 5.980163 6.046550 43 H 7.344915 2.553820 4.505028 5.759953 5.404874 44 H 4.136068 2.329975 6.124200 3.358642 2.077407 45 H 3.526197 3.860475 6.737969 2.721068 2.040451 46 H 4.215342 4.656623 5.524515 2.599237 5.152838 47 H 3.474491 4.393330 6.614629 3.929847 5.952894 48 H 4.613786 3.486421 4.916710 3.333087 5.240304 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436094 6.398403 0.000000 9 N 9.100258 11.174797 7.627204 0.000000 10 C 1.319706 1.359481 5.716511 9.862793 0.000000 11 C 2.204604 1.319006 5.631104 11.256082 2.085765 12 C 2.431246 3.600208 3.344625 9.973161 3.468430 13 C 3.306461 4.366649 2.962353 9.985145 4.271188 14 C 4.622082 5.864312 2.476470 10.042711 5.717552 15 C 5.742165 6.867933 3.183345 10.375567 6.750400 16 C 4.726145 6.417722 1.301867 8.886944 5.984679 17 C 6.032882 8.042319 2.304932 7.760738 7.351381 18 C 5.231842 7.346419 1.379425 6.863866 6.534003 19 C 8.172785 10.306790 6.484894 1.159361 9.021627 20 C 5.594891 7.824349 2.463139 5.389203 6.814220 21 C 6.470644 8.728363 3.725666 4.831358 7.652283 22 C 7.182811 9.436589 4.870692 3.508371 8.253537 23 C 7.121144 9.322371 5.081292 2.595501 8.092120 24 C 6.330281 8.476320 4.247801 3.511585 7.297463 25 C 5.517255 7.688471 2.868549 4.834503 6.618599 26 C 4.024570 4.287859 4.429044 11.333752 4.617286 27 C 4.372697 4.324755 5.200986 11.518831 4.693629 28 C 5.442373 4.869192 6.552376 12.836684 5.519603 29 C 6.135471 5.351703 7.218089 13.914685 6.206692 30 C 5.893503 5.318051 6.687424 13.771272 6.148966 31 C 4.906272 4.807331 5.354931 12.545186 5.404482 32 H 2.098255 2.150252 6.342533 9.563312 1.080509 33 H 3.232619 2.146567 6.114143 12.199164 3.145691 34 H 3.202004 4.927054 1.966863 8.146847 4.305036 35 H 5.104549 6.116629 3.317536 10.935964 6.145326 36 H 6.900961 8.939987 3.346954 7.715069 8.208842 37 H 6.826422 9.047037 4.063665 5.635197 8.037277 38 H 7.997196 10.237383 5.828321 3.487360 9.038154 39 H 6.602957 8.625444 4.888856 3.493269 7.444030 40 H 5.138873 7.188025 2.523504 5.649334 6.209260 41 H 4.155544 4.372915 4.953495 10.722405 4.479689 42 H 7.073482 6.061244 8.293259 14.919057 7.018353 43 H 6.690871 6.008374 7.443122 14.676232 6.926601 44 H 3.255784 3.979267 4.044611 10.890454 4.123853 45 H 2.502165 4.191033 2.731015 9.127044 3.740102 46 H 5.628972 6.876272 3.004116 9.653404 6.615547 47 H 6.645646 7.868771 3.484664 10.566959 7.719464 48 H 6.080905 6.860793 4.186661 11.334776 6.941940 11 12 13 14 15 11 C 0.000000 12 C 2.525441 0.000000 13 C 3.334909 1.553697 0.000000 14 C 4.762273 2.551347 1.564323 0.000000 15 C 5.832401 3.921677 2.558873 1.535384 0.000000 16 C 5.436154 2.965975 2.521922 1.506172 2.487829 17 C 7.210299 4.769436 4.811930 3.916848 4.687091 18 C 6.648741 4.351969 4.261423 3.669986 4.361655 19 C 10.300700 8.900623 8.905079 8.915059 9.277787 20 C 7.345301 5.317444 5.269091 4.933199 5.496053 21 C 8.312319 6.334390 6.497467 6.138736 6.788677 22 C 9.180838 7.409035 7.561961 7.335804 7.903008 23 C 9.184798 7.608989 7.601128 7.532415 7.942972 24 C 8.316739 6.786398 6.583916 6.592475 6.877506 25 C 7.354317 5.599068 5.334672 5.232572 5.566866 26 C 3.216393 2.511368 1.526220 2.538014 3.006560 27 C 3.576351 3.563394 2.531935 3.630094 3.686100 28 C 4.216712 4.698277 3.806009 4.781084 4.692830 29 C 4.542961 5.059243 4.349496 5.134591 5.135858 30 C 4.259460 4.380624 3.848703 4.428486 4.669459 31 C 3.604098 3.107246 2.563133 3.124975 3.632491 32 H 3.128659 4.454116 5.201223 6.624793 7.603837 33 H 1.080615 2.860818 3.518817 4.817678 5.829221 34 H 4.300267 2.633885 1.925139 2.514959 3.107392 35 H 4.894141 2.756486 2.167206 1.092592 2.155760 36 H 8.136012 5.727707 5.870933 4.953744 5.687252 37 H 8.550069 6.477397 6.781695 6.302607 7.069310 38 H 10.008665 8.260460 8.517852 8.265966 8.884948 39 H 8.569947 7.253263 6.931612 7.069168 7.214528 40 H 6.820636 5.133796 4.631698 4.609581 4.785670 41 H 3.857722 3.799368 2.721921 3.871772 3.835583 42 H 5.366623 6.103421 5.432285 6.186942 6.105184 43 H 4.928019 5.063714 4.697669 5.102312 5.383109 44 H 2.751380 1.090917 2.188841 2.817254 4.234557 45 H 3.312675 1.090600 2.180945 2.755721 4.191779 46 H 5.994762 4.213108 2.775239 2.167299 1.091777 47 H 6.795961 4.718912 3.511433 2.173517 1.092627 48 H 5.799359 4.243861 2.822606 2.173361 1.092320 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226382 1.365910 0.000000 19 C 7.736908 6.615127 5.704517 0.000000 20 C 3.596111 2.537536 1.474774 4.229849 0.000000 21 C 4.716982 3.036131 2.503707 3.720649 1.399594 22 C 5.972848 4.412409 3.775652 2.454095 2.420630 23 C 6.317531 5.203833 4.268391 1.436141 2.793710 24 C 5.537341 4.937721 3.764176 2.455463 2.420125 25 C 4.154487 3.755287 2.486288 3.722421 1.399143 26 C 3.866638 6.242828 5.754564 10.281964 6.760372 27 C 4.885286 7.246926 6.567664 10.532151 7.382951 28 C 6.141367 8.539917 7.921620 11.870673 8.764933 29 C 6.585720 8.989284 8.557549 12.909202 9.551770 30 C 5.872105 8.206589 7.956250 12.714970 9.086088 31 C 4.524530 6.840054 6.597492 11.468067 7.751209 32 H 6.774187 7.957177 7.052325 8.816990 7.120849 33 H 5.701566 7.617236 7.187921 11.213781 8.035424 34 H 2.486996 4.230238 3.210524 7.090627 3.800781 35 H 2.119572 4.263393 4.327887 9.794849 5.699063 36 H 3.490970 1.079650 2.207278 6.609286 2.937706 37 H 4.822201 2.755157 2.728335 4.586152 2.159847 38 H 6.860863 5.079821 4.649954 2.672751 3.404135 39 H 6.179387 5.874434 4.633343 2.675161 3.403476 40 H 3.774614 4.019759 2.684051 4.596717 2.149233 41 H 4.908618 7.154169 6.300178 9.778808 6.928875 42 H 7.651495 10.057412 9.635867 13.929377 10.624295 43 H 6.513484 8.760536 8.651429 13.601991 9.856093 44 H 3.365128 5.100348 4.957051 9.801821 6.065880 45 H 2.568489 3.917287 3.500226 8.041256 4.420074 46 H 2.772285 4.813642 4.207799 8.592752 5.106780 47 H 2.699002 4.504453 4.416124 9.460321 5.607908 48 H 3.440155 5.718308 5.414546 10.252911 6.540448 21 22 23 24 25 21 C 0.000000 22 C 1.385553 0.000000 23 C 2.408031 1.399159 0.000000 24 C 2.786648 2.423851 1.398575 0.000000 25 C 2.412601 2.787721 2.408672 1.386176 0.000000 26 C 8.013264 9.053749 9.017374 7.926557 6.721285 27 C 8.694337 9.601372 9.366892 8.164293 7.084890 28 C 10.077568 10.985355 10.729286 9.507166 8.451298 29 C 10.826166 11.833592 11.705031 10.538841 9.401709 30 C 10.295009 11.402309 11.435780 10.363515 9.137760 31 C 8.936916 10.068051 10.160388 9.137857 7.880413 32 H 7.865939 8.297370 8.032434 7.294805 6.809277 33 H 9.034837 9.989040 10.046832 9.156942 8.112345 34 H 5.114152 5.997663 5.838508 4.730257 3.554124 35 H 6.792585 8.061639 8.388941 7.537115 6.164119 36 H 2.942388 4.260604 5.270305 5.276466 4.277095 37 H 1.084684 2.134200 3.386423 3.871053 3.400010 38 H 2.148074 1.083984 2.155243 3.405050 3.871668 39 H 3.870658 3.405181 2.154716 1.084023 2.148202 40 H 3.393430 3.871297 3.392234 2.143855 1.083593 41 H 8.259195 9.051374 8.684827 7.429672 6.451921 42 H 11.904579 12.901090 12.745037 11.559485 10.443898 43 H 11.017369 12.176818 12.294192 11.268747 10.010387 44 H 7.000610 8.155042 8.480664 7.729008 6.503523 45 H 5.335824 6.428295 6.731752 6.032368 4.856101 46 H 6.466369 7.451971 7.321430 6.159072 4.928380 47 H 6.815425 7.970123 8.110235 7.134085 5.819255 48 H 7.846098 8.947785 8.940652 7.825905 6.543865 26 27 28 29 30 26 C 0.000000 27 C 1.393494 0.000000 28 C 2.406102 1.385613 0.000000 29 C 2.823781 2.428192 1.385278 0.000000 30 C 2.442406 2.786112 2.382110 1.390351 0.000000 31 C 1.394695 2.379193 2.721801 2.393468 1.384090 32 H 5.593899 5.534812 6.330961 7.106007 7.153192 33 H 3.019427 3.469369 3.844476 3.857787 3.447319 34 H 3.197835 3.606710 4.991619 5.875751 5.636276 35 H 2.754204 4.036320 4.995237 5.050359 4.094443 36 H 7.295905 8.321696 9.609392 10.027783 9.200248 37 H 8.305020 9.126286 10.494303 11.127843 10.472516 38 H 10.023794 10.615913 12.000436 12.818215 12.341261 39 H 8.158874 8.213217 9.504284 10.629259 10.594920 40 H 5.918603 6.168055 7.513198 8.512979 8.340007 41 H 2.144859 1.081634 2.146949 3.403007 3.867637 42 H 3.906729 3.403299 2.146085 1.083167 2.163128 43 H 3.409250 3.869082 3.379053 2.163218 1.083492 44 H 2.740089 3.975866 4.908873 4.965876 4.040516 45 H 3.460722 4.470304 5.690233 6.117257 5.424800 46 H 3.333235 3.681632 4.778953 5.486173 5.257976 47 H 4.013707 4.746709 5.674626 6.000414 5.437374 48 H 2.670973 3.206897 3.963252 4.282237 3.889926 31 32 33 34 35 31 C 0.000000 32 H 6.446240 0.000000 33 H 2.996361 4.159743 0.000000 34 H 4.437104 4.939915 4.869225 0.000000 35 H 2.818539 7.126013 4.747777 3.513628 0.000000 36 H 7.836497 8.765250 8.550676 5.268911 5.208770 37 H 9.093226 8.317201 9.209944 5.642170 6.802819 38 H 10.992901 9.037717 10.823243 7.017024 8.929163 39 H 9.444529 7.352484 9.432549 5.014724 8.076532 40 H 7.139903 6.468614 7.534497 2.781737 5.624351 41 H 3.366512 5.177905 4.032325 3.162771 4.519393 42 H 3.386863 7.871067 4.619952 6.928491 6.058475 43 H 2.134823 7.949217 3.989348 6.558188 4.566445 44 H 2.807554 5.157472 2.724829 3.622821 2.577444 45 H 4.108297 4.585931 3.808716 2.526566 3.065555 46 H 4.264206 7.361955 6.146012 2.675965 3.060793 47 H 4.441117 8.569743 6.762447 3.925089 2.517477 48 H 3.087314 7.838082 5.631922 3.766558 2.474399 36 37 38 39 40 36 H 0.000000 37 H 2.338954 0.000000 38 H 4.728178 2.460289 0.000000 39 H 6.286964 4.955015 4.298847 0.000000 40 H 4.741906 4.295211 4.955251 2.475015 0.000000 41 H 8.229875 8.802951 10.088196 7.376058 5.490626 42 H 11.091910 12.210987 13.890023 11.609657 9.535641 43 H 9.704540 11.110622 13.083671 11.552991 9.254611 44 H 5.990999 6.998303 8.950651 8.256241 6.085228 45 H 4.823510 5.433590 7.239491 6.611101 4.565650 46 H 5.825046 6.905107 8.480479 6.379320 4.037710 47 H 5.396927 7.009374 8.906550 7.543542 5.144770 48 H 6.716335 8.127485 9.939438 8.087659 5.699801 41 42 43 44 45 41 H 0.000000 42 H 4.287090 0.000000 43 H 4.950675 2.521461 0.000000 44 H 4.457409 5.962214 4.521080 0.000000 45 H 4.539103 7.172051 6.078803 1.773606 0.000000 46 H 3.519943 6.447757 6.093114 4.761789 4.400363 47 H 4.914360 6.921846 6.019077 4.921284 4.846942 48 H 3.562384 5.185080 4.589982 4.430101 4.750959 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773416 1.772140 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329328 0.0729451 0.0654508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6072908603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5648405039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000016 -0.000037 0.000027 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3161 1681. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2359 1320. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534201 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002191 0.000008969 -0.000004213 2 9 0.000009632 -0.000002935 0.000001390 3 9 0.000007883 0.000005496 -0.000000234 4 8 -0.000005383 -0.000001659 -0.000002891 5 7 -0.000015951 -0.000022571 0.000006284 6 7 0.000002264 0.000013725 0.000021367 7 7 0.000010627 0.000001558 0.000029128 8 7 -0.000003685 0.000005907 -0.000004560 9 7 0.000000342 -0.000005311 -0.000005872 10 6 -0.000002031 -0.000004128 -0.000031301 11 6 0.000017420 0.000011118 -0.000014534 12 6 -0.000007046 -0.000007508 0.000004557 13 6 0.000001980 -0.000000989 -0.000008850 14 6 -0.000001952 0.000010030 0.000002286 15 6 -0.000003097 -0.000000395 -0.000003081 16 6 0.000014234 -0.000016347 0.000017466 17 6 -0.000010284 -0.000008572 0.000001707 18 6 0.000006307 0.000007203 -0.000015359 19 6 -0.000011409 0.000009957 0.000000614 20 6 0.000002954 -0.000002812 -0.000002912 21 6 -0.000006473 0.000001837 0.000011505 22 6 0.000013996 -0.000011073 0.000004201 23 6 0.000007742 -0.000003896 0.000008749 24 6 0.000004383 -0.000002201 0.000008189 25 6 -0.000004755 -0.000003172 -0.000016318 26 6 0.000002078 0.000007792 -0.000001792 27 6 -0.000004443 0.000004174 0.000002949 28 6 0.000000990 -0.000013447 0.000000173 29 6 -0.000000785 0.000000091 -0.000004150 30 6 -0.000008313 -0.000000477 0.000010970 31 6 -0.000002270 -0.000000487 0.000004202 32 1 -0.000010896 -0.000003410 -0.000004209 33 1 -0.000009257 0.000006120 -0.000004534 34 1 0.000001858 -0.000002836 -0.000002069 35 1 0.000003577 0.000002993 -0.000004053 36 1 -0.000001001 -0.000000785 0.000007210 37 1 -0.000003291 0.000000680 -0.000004765 38 1 -0.000000495 -0.000001187 -0.000003415 39 1 -0.000002787 -0.000000876 -0.000002543 40 1 -0.000003541 0.000003119 -0.000001845 41 1 0.000001043 0.000001272 -0.000001463 42 1 0.000001271 0.000003658 -0.000004366 43 1 0.000000872 0.000003288 0.000000717 44 1 0.000007117 0.000003354 0.000002496 45 1 0.000001812 0.000002935 -0.000000811 46 1 0.000000810 0.000000724 0.000001230 47 1 0.000001956 0.000001733 -0.000001019 48 1 -0.000001812 -0.000000660 0.000003769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031301 RMS 0.000007744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025058 RMS 0.000004698 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 DE= 1.66D-08 DEPred=-1.93D-10 R=-8.56D+01 Trust test=-8.56D+01 RLast= 1.00D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00008 0.00221 0.00359 0.00451 0.00657 Eigenvalues --- 0.00748 0.00815 0.00974 0.01408 0.01567 Eigenvalues --- 0.01610 0.01728 0.01810 0.01917 0.01991 Eigenvalues --- 0.02046 0.02094 0.02118 0.02150 0.02172 Eigenvalues --- 0.02180 0.02190 0.02222 0.02242 0.02287 Eigenvalues --- 0.02329 0.02505 0.02594 0.02735 0.02815 Eigenvalues --- 0.02927 0.03208 0.03538 0.04245 0.04578 Eigenvalues --- 0.04906 0.05063 0.05203 0.05444 0.05537 Eigenvalues --- 0.05607 0.05660 0.06628 0.06901 0.07149 Eigenvalues --- 0.07441 0.07985 0.08211 0.08964 0.11533 Eigenvalues --- 0.12340 0.13265 0.13624 0.14020 0.14623 Eigenvalues --- 0.14945 0.15333 0.15354 0.15669 0.15800 Eigenvalues --- 0.15851 0.15910 0.15978 0.16016 0.16587 Eigenvalues --- 0.16750 0.18085 0.18811 0.19381 0.20052 Eigenvalues --- 0.20594 0.20766 0.21255 0.21831 0.22385 Eigenvalues --- 0.22612 0.22717 0.22880 0.23374 0.24287 Eigenvalues --- 0.24719 0.25027 0.25555 0.26363 0.27379 Eigenvalues --- 0.27921 0.28953 0.30219 0.30644 0.31205 Eigenvalues --- 0.31935 0.32190 0.33168 0.33525 0.34187 Eigenvalues --- 0.34473 0.34575 0.34682 0.34976 0.35142 Eigenvalues --- 0.35475 0.35511 0.35588 0.35639 0.35669 Eigenvalues --- 0.35951 0.36231 0.36445 0.36465 0.36899 Eigenvalues --- 0.37769 0.38406 0.39417 0.40317 0.41488 Eigenvalues --- 0.41934 0.41981 0.43341 0.44345 0.45013 Eigenvalues --- 0.45667 0.46542 0.46846 0.47775 0.47969 Eigenvalues --- 0.48154 0.48826 0.49465 0.49746 0.50890 Eigenvalues --- 0.51448 0.52155 0.53421 0.55709 0.59902 Eigenvalues --- 0.62861 0.66262 1.27504 Eigenvalue 1 is 7.56D-05 Eigenvector: D19 D18 D37 D34 D17 1 -0.23576 -0.22948 0.22279 0.21650 -0.21377 D38 D31 D35 D36 D33 1 0.20119 0.19976 0.19490 0.19043 0.18413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 142 141 140 139 138 RFO step: Lambda=-1.08448540D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.00625 0.46705 0.00294 0.46489 0.05886 Iteration 1 RMS(Cart)= 0.00024905 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 3.27944 0.00000 0.00001 0.00000 0.00001 3.27945 R2 3.24839 0.00000 0.00002 0.00000 0.00003 3.24842 R3 2.56287 -0.00001 -0.00002 0.00000 -0.00002 2.56285 R4 2.53569 0.00001 0.00001 0.00001 0.00002 2.53570 R5 2.64896 0.00000 -0.00001 0.00001 0.00000 2.64896 R6 1.83715 0.00000 -0.00001 -0.00001 -0.00001 1.83714 R7 2.55463 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54382 0.00003 0.00006 0.00000 0.00005 2.54388 R9 2.73071 -0.00001 -0.00002 0.00000 -0.00001 2.73069 R10 2.49388 0.00000 -0.00001 0.00000 -0.00001 2.49388 R11 2.56905 -0.00002 -0.00006 0.00000 -0.00006 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46017 -0.00001 -0.00003 0.00000 -0.00003 2.46014 R14 2.60674 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04187 -0.00001 -0.00003 0.00000 -0.00003 2.04184 R17 2.04207 0.00001 0.00003 0.00000 0.00003 2.04210 R18 2.93606 0.00000 0.00001 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 -0.00001 0.00000 -0.00001 2.06153 R20 2.06093 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95614 0.00000 -0.00001 0.00000 -0.00002 2.95612 R22 2.88414 0.00000 -0.00001 0.00001 0.00000 2.88413 R23 2.90146 0.00000 0.00001 0.00000 0.00000 2.90146 R24 2.84625 0.00001 0.00002 0.00000 0.00002 2.84628 R25 2.06470 0.00000 -0.00001 0.00000 -0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00001 2.06317 R27 2.06477 0.00000 -0.00001 0.00000 -0.00001 2.06476 R28 2.06418 0.00000 -0.00001 0.00000 -0.00001 2.06417 R29 2.58120 0.00001 0.00002 0.00000 0.00002 2.58122 R30 2.04024 0.00001 0.00002 0.00000 0.00002 2.04026 R31 2.78692 0.00000 0.00001 0.00001 0.00002 2.78694 R32 2.71391 -0.00001 -0.00003 0.00001 -0.00003 2.71389 R33 2.64485 0.00001 0.00002 0.00001 0.00003 2.64488 R34 2.64400 0.00000 0.00000 0.00001 0.00000 2.64400 R35 2.61832 0.00001 0.00002 0.00000 0.00002 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64403 -0.00001 -0.00001 0.00000 -0.00001 2.64402 R38 2.04843 0.00000 -0.00001 0.00000 0.00000 2.04843 R39 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61949 0.00001 0.00002 0.00000 0.00002 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 0.00000 2.63332 R44 2.63559 -0.00001 -0.00002 0.00000 -0.00002 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61780 0.00001 0.00002 0.00000 0.00002 2.61781 R48 2.62738 0.00001 0.00002 0.00000 0.00003 2.62741 R49 2.04689 0.00001 0.00002 0.00000 0.00001 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56225 A2 1.86720 0.00001 0.00003 0.00001 0.00005 1.86724 A3 1.91282 -0.00001 -0.00001 0.00000 -0.00001 1.91282 A4 2.10682 0.00000 -0.00001 0.00001 0.00000 2.10681 A5 2.26122 0.00001 0.00002 -0.00001 0.00002 2.26124 A6 1.78637 0.00000 -0.00001 0.00000 -0.00001 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95887 0.00000 -0.00002 0.00001 -0.00001 1.95886 A9 2.01125 0.00002 0.00004 0.00000 0.00004 2.01128 A10 2.12199 -0.00001 -0.00004 0.00000 -0.00004 2.12195 A11 2.14993 -0.00001 0.00000 0.00000 0.00000 2.14993 A12 1.92927 -0.00001 -0.00001 0.00000 -0.00002 1.92925 A13 2.14406 0.00000 -0.00002 0.00001 -0.00001 2.14405 A14 2.20985 0.00000 0.00003 -0.00001 0.00002 2.20987 A15 1.95482 0.00000 0.00002 0.00001 0.00003 1.95485 A16 1.90609 -0.00001 -0.00006 -0.00001 -0.00007 1.90602 A17 1.85571 0.00000 0.00000 0.00001 0.00000 1.85572 A18 1.92852 0.00000 0.00001 0.00000 0.00001 1.92853 A19 1.91800 0.00000 0.00002 0.00000 0.00002 1.91802 A20 1.89862 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91661 0.00001 0.00005 0.00001 0.00005 1.91666 A22 1.92922 0.00000 0.00000 -0.00001 -0.00001 1.92921 A23 1.86683 0.00000 -0.00001 0.00000 -0.00002 1.86681 A24 1.91674 -0.00001 -0.00007 -0.00001 -0.00008 1.91666 A25 1.90679 0.00000 0.00002 0.00000 0.00002 1.90681 A26 1.92698 0.00000 0.00002 0.00001 0.00004 1.92702 A27 1.94219 0.00000 0.00000 -0.00001 -0.00001 1.94218 A28 1.92726 0.00000 0.00002 -0.00001 0.00001 1.92727 A29 1.88483 0.00000 -0.00002 0.00001 -0.00001 1.88482 A30 1.91560 0.00000 -0.00004 -0.00001 -0.00005 1.91555 A31 1.90361 0.00000 0.00000 0.00000 0.00001 1.90362 A32 1.88918 0.00000 0.00004 0.00001 0.00006 1.88924 A33 1.92023 0.00000 -0.00002 -0.00001 -0.00003 1.92020 A34 1.92793 0.00000 0.00001 0.00001 0.00001 1.92794 A35 1.92803 0.00000 0.00001 0.00001 0.00002 1.92805 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89503 0.00000 0.00001 -0.00001 0.00000 1.89503 A38 1.89195 0.00000 -0.00001 0.00000 -0.00001 1.89194 A39 1.98437 0.00001 0.00002 0.00000 0.00002 1.98439 A40 2.14175 -0.00001 -0.00004 0.00003 -0.00001 2.14173 A41 2.15700 0.00000 0.00001 -0.00003 -0.00001 2.15699 A42 1.92617 -0.00001 -0.00002 0.00000 -0.00002 1.92615 A43 2.11197 0.00001 0.00004 0.00001 0.00005 2.11201 A44 2.24477 0.00000 -0.00002 -0.00001 -0.00002 2.24475 A45 1.99301 0.00001 0.00002 0.00000 0.00002 1.99303 A46 2.08165 0.00000 -0.00001 -0.00001 -0.00002 2.08163 A47 2.20846 0.00000 -0.00001 0.00002 0.00000 2.20846 A48 2.11427 0.00000 0.00001 0.00001 0.00002 2.11429 A49 2.09038 -0.00001 -0.00003 -0.00001 -0.00004 2.09034 A50 2.07853 0.00000 0.00002 0.00000 0.00002 2.07855 A51 2.10683 0.00000 -0.00001 0.00000 -0.00002 2.10681 A52 2.09874 0.00000 -0.00004 0.00000 -0.00004 2.09871 A53 2.07743 0.00001 0.00005 0.00000 0.00005 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10115 0.00000 -0.00001 0.00000 -0.00001 2.10113 A56 2.09277 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09240 0.00000 0.00000 0.00001 0.00001 2.09241 A58 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09503 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09009 0.00000 0.00001 0.00000 0.00001 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10037 0.00000 -0.00002 0.00000 -0.00002 2.10035 A63 2.10588 -0.00001 -0.00002 0.00000 -0.00003 2.10586 A64 2.08351 0.00000 -0.00002 0.00000 -0.00002 2.08349 A65 2.09378 0.00001 0.00005 0.00000 0.00005 2.09383 A66 2.09786 0.00001 0.00002 0.00000 0.00002 2.09788 A67 2.14018 -0.00001 -0.00002 0.00000 -0.00002 2.14016 A68 2.04461 0.00000 0.00001 0.00000 0.00001 2.04461 A69 2.09342 0.00000 0.00001 0.00000 0.00000 2.09342 A70 2.08729 0.00000 0.00001 0.00000 0.00001 2.08730 A71 2.10243 0.00000 -0.00002 0.00000 -0.00002 2.10241 A72 2.07113 0.00000 0.00001 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00001 0.00000 0.00001 2.07571 A74 2.13635 0.00000 -0.00001 0.00001 -0.00001 2.13634 A75 2.06360 0.00000 0.00000 -0.00001 -0.00001 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11990 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08218 0.00000 0.00001 0.00000 0.00001 2.08219 A81 2.08494 -0.00001 -0.00002 0.00000 -0.00002 2.08492 A82 2.05091 0.00001 0.00002 0.00000 0.00002 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.13998 0.00001 0.00012 0.00001 0.00013 3.14011 A85 3.14373 0.00001 0.00009 -0.00001 0.00008 3.14380 D1 -0.00057 0.00000 -0.00007 0.00001 -0.00005 -0.00062 D2 3.12922 0.00000 -0.00009 0.00000 -0.00009 3.12913 D3 0.00832 0.00000 0.00007 -0.00002 0.00005 0.00838 D4 -3.11019 0.00000 -0.00006 0.00002 -0.00004 -3.11023 D5 1.21049 0.00000 -0.00001 0.00009 0.00009 1.21058 D6 -0.90698 0.00000 0.00005 0.00011 0.00016 -0.90682 D7 -3.00549 0.00000 0.00003 0.00010 0.00013 -3.00536 D8 0.00678 -0.00001 -0.00011 -0.00001 -0.00012 0.00667 D9 3.08196 0.00000 -0.00007 0.00004 -0.00003 3.08193 D10 -0.00848 0.00000 0.00003 0.00000 0.00003 -0.00845 D11 3.13682 0.00001 0.00016 -0.00001 0.00015 3.13698 D12 -3.07600 0.00000 -0.00002 -0.00005 -0.00007 -3.07607 D13 0.06930 0.00000 0.00011 -0.00005 0.00006 0.06936 D14 -1.60714 0.00000 0.00012 0.00007 0.00019 -1.60695 D15 2.53395 0.00000 0.00013 0.00008 0.00021 2.53417 D16 0.48814 0.00000 0.00016 0.00008 0.00024 0.48838 D17 1.45328 0.00000 0.00017 0.00012 0.00029 1.45357 D18 -0.68881 0.00000 0.00018 0.00013 0.00031 -0.68850 D19 -2.73463 0.00000 0.00021 0.00013 0.00034 -2.73429 D20 -0.00317 0.00001 0.00016 0.00001 0.00017 -0.00300 D21 3.13172 0.00000 0.00004 0.00000 0.00004 3.13176 D22 -0.00168 -0.00001 -0.00014 -0.00001 -0.00016 -0.00183 D23 -3.13645 0.00000 -0.00002 0.00000 -0.00002 -3.13647 D24 0.00600 0.00001 0.00006 0.00001 0.00007 0.00607 D25 -3.13947 0.00000 -0.00007 0.00001 -0.00006 -3.13953 D26 -0.00737 0.00000 0.00004 -0.00001 0.00004 -0.00733 D27 -3.13704 0.00000 0.00007 0.00001 0.00007 -3.13697 D28 0.01420 0.00000 0.00001 -0.00001 0.00001 0.01420 D29 -3.13896 0.00000 0.00001 -0.00003 -0.00002 -3.13898 D30 0.92538 0.00000 0.00020 -0.00007 0.00013 0.92551 D31 3.05033 0.00000 0.00018 -0.00008 0.00010 3.05043 D32 -1.11697 0.00000 0.00018 -0.00007 0.00011 -1.11686 D33 3.05469 0.00000 0.00014 -0.00008 0.00006 3.05475 D34 -1.10355 0.00000 0.00012 -0.00009 0.00003 -1.10352 D35 1.01234 0.00000 0.00012 -0.00008 0.00004 1.01238 D36 -1.13314 0.00000 0.00017 -0.00008 0.00009 -1.13305 D37 0.99180 0.00000 0.00016 -0.00009 0.00006 0.99186 D38 3.10769 0.00000 0.00015 -0.00008 0.00007 3.10776 D39 -1.02889 0.00000 0.00005 0.00000 0.00005 -1.02884 D40 1.10299 0.00000 0.00001 -0.00002 -0.00001 1.10298 D41 -3.11767 0.00000 0.00005 0.00000 0.00005 -3.11762 D42 3.13691 0.00000 0.00004 0.00001 0.00004 3.13695 D43 -1.01440 0.00000 0.00000 -0.00002 -0.00002 -1.01442 D44 1.04812 0.00000 0.00004 0.00000 0.00004 1.04817 D45 1.03320 0.00000 0.00004 0.00000 0.00005 1.03324 D46 -3.11811 0.00000 0.00000 -0.00002 -0.00002 -3.11813 D47 -1.05559 0.00000 0.00005 0.00000 0.00005 -1.05554 D48 -0.03558 0.00000 -0.00008 0.00002 -0.00006 -0.03564 D49 -3.14090 0.00000 -0.00015 0.00001 -0.00014 -3.14104 D50 2.03801 0.00000 -0.00003 0.00003 0.00000 2.03801 D51 -1.06731 0.00000 -0.00009 0.00002 -0.00007 -1.06738 D52 -2.13552 0.00000 -0.00009 0.00003 -0.00006 -2.13558 D53 1.04235 0.00000 -0.00015 0.00001 -0.00014 1.04221 D54 1.00228 0.00000 -0.00007 -0.00008 -0.00015 1.00213 D55 3.10034 0.00000 -0.00008 -0.00008 -0.00016 3.10018 D56 -1.08973 0.00000 -0.00008 -0.00007 -0.00015 -1.08988 D57 -1.13634 0.00000 -0.00006 -0.00005 -0.00011 -1.13646 D58 0.96172 0.00000 -0.00007 -0.00006 -0.00013 0.96159 D59 3.05484 0.00000 -0.00007 -0.00005 -0.00012 3.05472 D60 3.07987 0.00000 -0.00009 -0.00007 -0.00016 3.07971 D61 -1.10526 0.00000 -0.00010 -0.00007 -0.00017 -1.10543 D62 0.98786 0.00000 -0.00010 -0.00006 -0.00016 0.98770 D63 2.36331 0.00000 0.00002 -0.00006 -0.00004 2.36327 D64 -0.79126 0.00000 -0.00001 -0.00007 -0.00008 -0.79134 D65 -1.77243 0.00000 0.00000 -0.00009 -0.00008 -1.77251 D66 1.35619 0.00000 -0.00002 -0.00010 -0.00012 1.35606 D67 0.30345 0.00000 0.00001 -0.00008 -0.00007 0.30339 D68 -2.85111 0.00000 -0.00002 -0.00009 -0.00011 -2.85122 D69 -0.01433 0.00000 -0.00006 0.00002 -0.00005 -0.01438 D70 3.13982 0.00000 -0.00006 0.00004 -0.00002 3.13980 D71 3.10194 0.00000 0.00008 -0.00002 0.00006 3.10200 D72 -0.02709 0.00000 0.00008 0.00000 0.00009 -0.02701 D73 2.82949 0.00000 -0.00008 -0.00002 -0.00011 2.82939 D74 -0.31142 0.00000 -0.00004 -0.00004 -0.00008 -0.31150 D75 -0.32523 0.00000 -0.00009 -0.00005 -0.00014 -0.32537 D76 2.81704 0.00000 -0.00005 -0.00007 -0.00011 2.81693 D77 3.12936 0.00000 0.00008 -0.00001 0.00007 3.12942 D78 -0.03286 0.00000 0.00007 -0.00002 0.00006 -0.03280 D79 -0.01291 0.00000 0.00004 0.00000 0.00004 -0.01287 D80 3.10806 0.00000 0.00003 0.00000 0.00003 3.10810 D81 -3.13293 0.00000 -0.00011 0.00002 -0.00009 -3.13301 D82 0.00341 0.00000 -0.00003 0.00001 -0.00002 0.00339 D83 0.00933 0.00000 -0.00007 0.00000 -0.00006 0.00927 D84 -3.13752 0.00000 0.00001 -0.00001 0.00001 -3.13751 D85 0.00727 0.00000 0.00002 -0.00001 0.00001 0.00728 D86 3.13869 0.00000 -0.00001 0.00000 0.00000 3.13869 D87 -3.11395 0.00000 0.00003 -0.00001 0.00002 -3.11393 D88 0.01747 0.00000 0.00000 0.00000 0.00001 0.01748 D89 3.14011 0.00000 -0.00001 0.00001 0.00000 3.14011 D90 0.00207 0.00000 -0.00006 0.00000 -0.00005 0.00202 D91 0.00863 0.00000 0.00002 0.00000 0.00002 0.00866 D92 -3.12941 0.00000 -0.00003 -0.00001 -0.00003 -3.12944 D93 3.13956 0.00000 -0.00002 0.00000 -0.00002 3.13953 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00559 0.00000 0.00003 0.00000 0.00003 -0.00556 D96 3.13823 0.00000 0.00005 0.00001 0.00005 3.13828 D97 -0.00018 0.00000 0.00003 -0.00001 0.00002 -0.00016 D98 -3.13648 0.00000 -0.00005 0.00000 -0.00005 -3.13653 D99 3.13918 0.00000 0.00001 -0.00001 0.00000 3.13918 D100 0.00287 0.00000 -0.00007 0.00000 -0.00007 0.00281 D101 -3.10652 0.00000 -0.00011 -0.00002 -0.00013 -3.10665 D102 0.02504 0.00000 -0.00011 -0.00002 -0.00013 0.02491 D103 0.00074 0.00000 -0.00005 -0.00001 -0.00006 0.00068 D104 3.13230 0.00000 -0.00005 0.00000 -0.00006 3.13224 D105 -0.02636 0.00000 0.00016 0.00001 0.00017 -0.02619 D106 3.10445 0.00000 0.00014 0.00001 0.00016 3.10460 D107 -3.13272 0.00000 0.00009 0.00000 0.00009 -3.13262 D108 -0.00191 0.00000 0.00008 0.00000 0.00008 -0.00183 D109 3.14082 0.00000 -0.00015 0.00002 -0.00012 3.14070 D110 0.00095 0.00000 -0.00002 0.00001 -0.00001 0.00094 D111 0.00935 0.00000 -0.00014 0.00001 -0.00013 0.00922 D112 -3.13052 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14138 0.00001 0.00018 -0.00001 0.00018 -3.14120 D114 -0.00118 0.00000 0.00010 -0.00001 0.00009 -0.00109 D115 -0.00152 0.00000 0.00006 0.00000 0.00006 -0.00146 D116 3.13868 0.00000 -0.00003 0.00000 -0.00003 3.13865 D117 0.00037 0.00000 -0.00003 -0.00001 -0.00004 0.00033 D118 3.14143 0.00000 -0.00009 0.00000 -0.00009 3.14133 D119 -3.13982 0.00000 0.00006 -0.00001 0.00005 -3.13977 D120 0.00124 0.00000 -0.00001 0.00001 0.00000 0.00124 D121 3.13237 0.00000 -0.00006 0.00001 -0.00004 3.13233 D122 0.00137 0.00000 -0.00004 0.00001 -0.00003 0.00134 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13970 0.00000 0.00002 0.00000 0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001179 0.000006 NO RMS Displacement 0.000249 0.000004 NO Predicted change in Energy=-1.677431D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988534 7.925245 6.666790 2 9 0 -2.032083 10.800168 2.837257 3 9 0 2.387692 9.509946 -0.021424 4 8 0 1.075860 8.398746 4.442680 5 7 0 1.120245 11.153832 5.093035 6 7 0 2.125611 10.890905 5.957692 7 7 0 2.739725 12.499713 4.489961 8 7 0 -0.505200 7.357866 6.483462 9 7 0 3.779444 4.284693 11.994379 10 6 0 3.068246 11.722523 5.555868 11 6 0 1.508225 12.107812 4.226118 12 6 0 -0.107375 10.392741 5.135166 13 6 0 -0.066111 9.168056 4.179965 14 6 0 -1.360538 8.308952 4.362925 15 6 0 -1.357645 7.090931 3.428138 16 6 0 -1.491164 7.853144 5.792528 17 6 0 -2.205362 7.240827 8.035418 18 6 0 -0.886396 7.012601 7.763418 19 6 0 2.993108 4.749949 11.280706 20 6 0 0.113091 6.438087 8.683172 21 6 0 -0.103923 6.415877 10.065675 22 6 0 0.834764 5.860952 10.920492 23 6 0 2.016675 5.324455 10.398107 24 6 0 2.249123 5.351166 9.019238 25 6 0 1.301573 5.904901 8.172457 26 6 0 0.048614 9.657464 2.738904 27 6 0 1.174567 9.344500 1.979891 28 6 0 1.292272 9.826239 0.686061 29 6 0 0.322444 10.622625 0.099356 30 6 0 -0.806413 10.941847 0.845609 31 6 0 -0.921959 10.458203 2.137284 32 1 0 4.026006 11.775141 6.053255 33 1 0 0.868765 12.478594 3.437844 34 1 0 0.945493 7.984840 5.312626 35 1 0 -2.220511 8.939494 4.124988 36 1 0 -2.753190 7.028049 8.941107 37 1 0 -1.004461 6.851978 10.484470 38 1 0 0.662492 5.848976 11.990630 39 1 0 3.167183 4.937482 8.617820 40 1 0 1.476009 5.923165 7.103152 41 1 0 1.956076 8.733212 2.410588 42 1 0 0.450996 10.982788 -0.914066 43 1 0 -1.596912 11.561011 0.438541 44 1 0 -0.943606 11.046191 4.882561 45 1 0 -0.223920 10.055762 6.165828 46 1 0 -0.469766 6.482218 3.610140 47 1 0 -2.246507 6.478196 3.596378 48 1 0 -1.352085 7.410943 2.383767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883166 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657271 4.243056 4.783712 0.000000 5 N 5.457338 3.892401 5.519645 2.831153 0.000000 6 N 5.954195 5.199208 6.142114 3.099692 1.351859 7 N 7.647044 5.328229 5.423581 4.425902 2.190390 8 N 2.553914 5.241720 7.437326 2.783518 4.357146 9 N 9.351061 12.652199 13.176485 9.014596 10.093807 10 C 7.234505 5.852772 6.038613 4.031908 2.081426 11 C 6.608448 4.021523 5.056084 3.740455 1.346162 12 C 4.090903 3.025043 5.796129 2.419834 1.445020 13 C 4.033539 2.886469 4.877470 1.401768 2.486854 14 C 2.846998 2.997464 5.891870 2.439357 3.844566 15 C 3.720853 3.816078 5.637257 2.943064 5.041725 16 C 1.735410 4.208465 7.182797 2.951167 4.266532 17 C 1.718991 6.302366 9.547657 5.001496 5.918521 18 C 2.540570 6.318649 8.806824 4.098676 5.320465 19 C 8.194557 11.539044 12.278528 7.984244 9.099704 20 C 3.987168 7.602911 9.506846 4.769998 6.011796 21 C 4.706548 8.671208 10.841171 6.077971 6.976672 22 C 6.080534 9.897139 11.638397 6.961363 7.877521 23 C 6.763058 10.175575 11.234884 6.767829 7.932781 24 C 6.292292 9.286400 9.952297 5.622203 7.096503 25 C 4.975324 7.971278 9.017521 4.492376 6.088267 26 C 5.258625 2.375868 3.621113 2.354243 2.988217 27 C 6.427498 3.624452 2.346126 2.639986 3.601153 28 C 7.596591 4.077685 1.341836 4.024519 4.605813 29 C 7.833877 3.615442 2.349019 4.937382 5.084831 30 C 6.909971 2.342862 3.606160 4.790536 4.668788 31 C 5.585968 1.356199 4.063619 3.680693 3.659366 32 H 8.025079 6.927746 6.687070 4.764174 3.122739 33 H 6.785119 3.404811 4.804846 4.206869 2.134923 34 H 4.160995 4.787430 5.732188 0.972172 3.181394 35 H 2.842414 2.270653 6.225246 3.355503 4.123234 36 H 2.456188 7.211509 10.626168 6.064345 6.843481 37 H 4.434312 8.667415 11.355409 6.574454 7.217194 38 H 6.781162 10.749851 12.675507 7.977703 8.713659 39 H 7.115202 9.737472 9.805691 5.812553 7.433510 40 H 4.912319 7.368157 8.028434 3.656054 5.614892 41 H 6.573982 4.512180 2.589265 2.239653 3.708576 42 H 8.868389 4.502383 2.591692 5.980172 6.046686 43 H 7.344828 2.553838 4.505053 5.759927 5.404910 44 H 4.135880 2.329931 6.124269 3.358676 2.077346 45 H 3.526068 3.860438 6.737991 2.721096 2.040446 46 H 4.215404 4.656488 5.524533 2.599070 5.152775 47 H 3.474477 4.393369 6.614817 3.929741 5.952863 48 H 4.613758 3.486387 4.916980 3.333136 5.240397 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436211 6.398607 0.000000 9 N 9.100482 11.175144 7.627107 0.000000 10 C 1.319702 1.359451 5.716659 9.863140 0.000000 11 C 2.204626 1.319011 5.631294 11.256353 2.085749 12 C 2.431242 3.600221 3.344642 9.973184 3.468412 13 C 3.306382 4.366778 2.962378 9.985017 4.271136 14 C 4.622013 5.864364 2.476459 10.042568 5.717492 15 C 5.742083 6.868102 3.183225 10.375217 6.750363 16 C 4.726133 6.417765 1.301851 8.886849 5.984675 17 C 6.033021 8.042389 2.304954 7.760798 7.351511 18 C 5.232024 7.346609 1.379422 6.863859 6.534205 19 C 8.173027 10.307146 6.484824 1.159360 9.021985 20 C 5.595183 7.824674 2.463128 5.389187 6.814561 21 C 6.470875 8.728572 3.725670 4.831395 7.652550 22 C 7.183043 9.436830 4.870677 3.508413 8.253827 23 C 7.121413 9.322731 5.081246 2.595485 8.092488 24 C 6.330641 8.476836 4.247740 3.511511 7.297951 25 C 5.517649 7.688992 2.868491 4.834459 6.619094 26 C 4.024411 4.287966 4.429060 11.333559 4.617135 27 C 4.372500 4.324990 5.201008 11.518550 4.693467 28 C 5.442247 4.869521 6.552376 12.836385 5.519510 29 C 6.135429 5.352020 7.218065 13.914446 6.206669 30 C 5.893450 5.318209 6.687379 13.771087 6.148901 31 C 4.906163 4.807367 5.354908 12.545028 5.404347 32 H 2.098216 2.150212 6.342652 9.563710 1.080494 33 H 3.232654 2.146599 6.114363 12.199441 3.145694 34 H 3.202187 4.927486 1.966841 8.146667 4.305291 35 H 5.104467 6.116560 3.317565 10.935901 6.145212 36 H 6.901095 8.940017 3.346977 7.715165 8.208961 37 H 6.826566 9.047097 4.063650 5.635292 8.037430 38 H 7.997382 10.237540 5.828306 3.487461 9.038384 39 H 6.603362 8.626081 4.888777 3.493157 7.444604 40 H 5.139309 7.188652 2.523405 5.649292 6.209820 41 H 4.155277 4.373148 4.953560 10.722081 4.479474 42 H 7.073460 6.061588 8.293238 14.918813 7.018351 43 H 6.690832 6.008459 7.443073 14.676082 6.926530 44 H 3.255782 3.979169 4.044605 10.890501 4.123800 45 H 2.502215 4.191016 2.731053 9.127111 3.740121 46 H 5.628810 6.876421 3.003996 9.652997 6.615451 47 H 6.645541 7.868905 3.484426 10.566454 7.719402 48 H 6.080908 6.861088 4.186589 11.334455 6.941994 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335090 1.553694 0.000000 14 C 4.762337 2.551265 1.564314 0.000000 15 C 5.832588 3.921616 2.558858 1.535386 0.000000 16 C 5.436192 2.965898 2.521930 1.506184 2.487797 17 C 7.210342 4.769441 4.811977 3.916864 4.687016 18 C 6.648900 4.352003 4.261454 3.669972 4.361520 19 C 10.300982 8.900660 8.904999 8.914956 9.277504 20 C 7.345578 5.317540 5.269129 4.933179 5.495876 21 C 8.312495 6.334459 6.497500 6.138744 6.788550 22 C 9.181038 7.409098 7.561959 7.335786 7.902840 23 C 9.185091 7.609050 7.601089 7.532345 7.942728 24 C 8.317162 6.786498 6.583883 6.592374 6.877205 25 C 7.354753 5.599194 5.334672 5.232479 5.566567 26 C 3.216594 2.511382 1.526217 2.538038 3.006610 27 C 3.576697 3.563418 2.531944 3.630148 3.686203 28 C 4.217133 4.698347 3.806018 4.781097 4.692863 29 C 4.543349 5.059346 4.349497 5.134543 5.135792 30 C 4.259679 4.380694 3.848677 4.428397 4.669355 31 C 3.604196 3.107271 2.563104 3.124917 3.632444 32 H 3.128629 4.454072 5.201108 6.624692 7.603734 33 H 1.080632 2.860863 3.519148 4.817830 5.829573 34 H 4.300705 2.634010 1.925165 2.514908 3.107219 35 H 4.894072 2.756399 2.167188 1.092589 2.155765 36 H 8.136016 5.727711 5.870987 4.953780 5.687206 37 H 8.550108 6.477408 6.781703 6.302609 7.069205 38 H 10.008794 8.260501 8.517843 8.265956 8.884800 39 H 8.570462 7.253375 6.931558 7.069031 7.214167 40 H 6.821159 5.133924 4.631681 4.609428 4.785290 41 H 3.858062 3.799367 2.721952 3.871892 3.835785 42 H 5.367020 6.103536 5.432293 6.186897 6.105119 43 H 4.928144 5.063780 4.697642 5.102210 5.382988 44 H 2.751260 1.090913 2.188843 2.817150 4.234485 45 H 3.312659 1.090597 2.180957 2.755668 4.191718 46 H 5.994930 4.212982 2.775133 2.167283 1.091781 47 H 6.796114 4.718837 3.511417 2.173523 1.092622 48 H 5.799673 4.243892 2.822677 2.173374 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.226356 1.365922 0.000000 19 C 7.736835 6.615169 5.704512 0.000000 20 C 3.596087 2.537558 1.474784 4.229834 0.000000 21 C 4.716986 3.036204 2.503744 3.720647 1.399608 22 C 5.972837 4.412491 3.775686 2.454085 2.420640 23 C 6.317480 5.203881 4.268400 1.436127 2.793709 24 C 5.537264 4.937727 3.764163 2.455446 2.420118 25 C 4.154406 3.755272 2.486266 3.722421 1.399146 26 C 3.866667 6.242884 5.754588 10.281835 6.760390 27 C 4.885333 7.246983 6.567687 10.531959 7.382950 28 C 6.141386 8.539955 7.921624 11.870470 8.764920 29 C 6.585698 8.989296 8.557536 12.909042 9.551759 30 C 5.872051 8.206581 7.956221 12.714842 9.086074 31 C 4.524505 6.840074 6.597486 11.467959 7.751214 32 H 6.774158 7.957319 7.052527 8.817395 7.121202 33 H 5.701631 7.617227 7.188064 11.214066 8.035686 34 H 2.486956 4.230253 3.210521 7.090503 3.800779 35 H 2.119621 4.263468 4.327927 9.794816 5.699103 36 H 3.490993 1.079658 2.207286 6.609343 2.937712 37 H 4.822191 2.755217 2.728344 4.586183 2.159838 38 H 6.860859 5.079915 4.649989 2.672756 3.404141 39 H 6.179284 5.874421 4.633316 2.675152 3.403464 40 H 3.774476 4.019682 2.683985 4.596736 2.149222 41 H 4.908717 7.154264 6.300233 9.778589 6.928889 42 H 7.651475 10.057424 9.635857 13.929217 10.624287 43 H 6.513420 8.760522 8.651398 13.601889 9.856084 44 H 3.365028 5.100327 4.957062 9.801870 6.065961 45 H 2.568421 3.917312 3.500285 8.041324 4.420200 46 H 2.772275 4.813612 4.207684 8.592429 5.106596 47 H 2.698907 4.504262 4.415848 9.459879 5.607565 48 H 3.440136 5.718232 5.414442 10.252664 6.540313 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408038 1.399153 0.000000 24 C 2.786658 2.423853 1.398580 0.000000 25 C 2.412631 2.787748 2.408694 1.386185 0.000000 26 C 8.013284 9.053724 9.017295 7.926476 6.721245 27 C 8.694324 9.601298 9.366764 8.164177 7.084832 28 C 10.077553 10.985281 10.729149 9.507032 8.451219 29 C 10.826174 11.833554 11.704926 10.538722 9.401627 30 C 10.295024 11.402291 11.435696 10.363407 9.137677 31 C 8.936944 10.068046 10.160322 9.137772 7.880353 32 H 7.866228 8.297690 8.032839 7.295329 6.809792 33 H 9.034977 9.989213 10.047122 9.157378 8.112788 34 H 5.114137 5.997610 5.838424 4.730186 3.554093 35 H 6.792669 8.061700 8.388937 7.537068 6.164076 36 H 2.942453 4.260692 5.270360 5.276474 4.277077 37 H 1.084686 2.134244 3.386450 3.871066 3.400022 38 H 2.148074 1.083982 2.155241 3.405053 3.871692 39 H 3.870668 3.405184 2.154725 1.084023 2.148196 40 H 3.393448 3.871324 3.392271 2.143891 1.083593 41 H 8.259176 9.051281 8.684685 7.429559 6.451887 42 H 11.904593 12.901057 12.744934 11.559366 10.443818 43 H 11.017401 12.176823 12.294128 11.268651 10.010307 44 H 7.000682 8.155116 8.480730 7.729096 6.503623 45 H 5.335913 6.428380 6.731843 6.032504 4.856267 46 H 6.466233 7.451779 7.321154 6.158731 4.928050 47 H 6.815156 7.969810 8.109830 7.133603 5.818766 48 H 7.846004 8.947651 8.940448 7.825653 6.543623 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406103 1.385612 0.000000 29 C 2.823780 2.428195 1.385287 0.000000 30 C 2.442392 2.786108 2.382123 1.390364 0.000000 31 C 1.394684 2.379187 2.721809 2.393475 1.384084 32 H 5.593668 5.534529 6.330741 7.105884 7.153057 33 H 3.019924 3.470114 3.845342 3.858574 3.447825 34 H 3.197828 3.606698 4.991603 5.875737 5.636249 35 H 2.754204 4.036339 4.995215 5.050274 4.094316 36 H 7.295975 8.321763 9.609443 10.027814 9.200263 37 H 8.305029 9.126264 10.494285 11.127851 10.472531 38 H 10.023765 10.615829 12.000355 12.818182 12.341253 39 H 8.158759 8.213064 9.504106 10.629093 10.594769 40 H 5.918539 6.167998 7.513108 8.512861 8.339872 41 H 2.144865 1.081632 2.146937 3.403004 3.867632 42 H 3.906736 3.403312 2.146103 1.083174 2.163148 43 H 3.409240 3.869080 3.379065 2.163225 1.083493 44 H 2.740133 3.975916 4.908976 4.966019 4.040631 45 H 3.460740 4.470317 5.690286 6.117347 5.424867 46 H 3.333160 3.681603 4.778859 5.485998 5.257781 47 H 4.013800 4.746838 5.674706 6.000414 5.437351 48 H 2.671130 3.207137 3.963393 4.282229 3.889855 31 32 33 34 35 31 C 0.000000 32 H 6.446047 0.000000 33 H 2.996687 4.159735 0.000000 34 H 4.437082 4.940089 4.869756 0.000000 35 H 2.818454 7.125875 4.747739 3.513606 0.000000 36 H 7.836540 8.765391 8.550608 5.268926 5.208874 37 H 9.093249 8.317380 9.209925 5.642133 6.802905 38 H 10.992902 9.037981 10.823334 7.016962 8.929241 39 H 9.444405 7.353105 9.433093 5.014639 8.076440 40 H 7.139795 6.469188 7.535043 2.781714 5.624230 41 H 3.366508 5.177544 4.033037 3.162777 4.519469 42 H 3.386877 7.870964 4.620724 6.928486 6.058388 43 H 2.134824 7.949092 3.989654 6.558164 4.566303 44 H 2.807623 5.157416 2.724642 3.622917 2.577320 45 H 4.108331 4.585936 3.808671 2.526697 3.065527 46 H 4.264064 7.361781 6.146372 2.675684 3.060781 47 H 4.441153 8.569615 6.762753 3.924837 2.517557 48 H 3.087321 7.838063 5.632436 3.766488 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.339022 0.000000 38 H 4.728287 2.460338 0.000000 39 H 6.286955 4.955027 4.298855 0.000000 40 H 4.741832 4.295199 4.955276 2.475047 0.000000 41 H 8.229972 8.802919 10.088081 7.375911 5.490627 42 H 11.091943 12.211002 13.889995 11.609489 9.535524 43 H 9.704553 11.110656 13.083693 11.552849 9.254468 44 H 5.990981 6.998322 8.950712 8.256335 6.085307 45 H 4.823528 5.433612 7.239551 6.611250 4.565817 46 H 5.825046 6.905000 8.480308 6.378907 4.037290 47 H 5.396776 7.009152 8.906271 7.542991 5.144186 48 H 6.716279 8.127403 9.939320 8.087348 5.699491 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950671 2.521471 0.000000 44 H 4.457430 5.962367 4.521190 0.000000 45 H 4.539091 7.172154 6.078873 1.773605 0.000000 46 H 3.520030 6.447587 6.092917 4.761663 4.400249 47 H 4.914560 6.921848 6.019046 4.921219 4.846845 48 H 3.562730 5.185063 4.589870 4.430108 4.750979 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773417 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329231 0.0729443 0.0654520 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6012640640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5588144284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000071 0.000081 -0.000080 Rot= 1.000000 -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 6 cycles NFock= 6 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 -0.000000144 0.000001897 0.000000496 2 9 -0.000001254 0.000000979 0.000001246 3 9 -0.000001789 0.000001889 0.000001477 4 8 -0.000000035 0.000004325 -0.000006445 5 7 -0.000001567 -0.000000900 0.000001712 6 7 -0.000000870 0.000000106 -0.000001332 7 7 0.000001241 -0.000001331 -0.000001749 8 7 0.000000653 -0.000002075 0.000003553 9 7 0.000001342 -0.000003436 0.000000607 10 6 0.000000456 0.000001134 0.000001639 11 6 0.000001949 0.000001078 0.000000749 12 6 0.000001218 0.000002125 0.000001838 13 6 0.000003730 -0.000001513 0.000000395 14 6 -0.000001836 0.000000138 -0.000002268 15 6 0.000000635 -0.000001897 -0.000001545 16 6 -0.000001127 -0.000000892 -0.000000915 17 6 0.000002613 -0.000002479 -0.000000946 18 6 -0.000000203 0.000000415 -0.000000624 19 6 -0.000003742 0.000001892 -0.000003550 20 6 -0.000000505 -0.000000696 -0.000000461 21 6 0.000000617 -0.000000848 -0.000002629 22 6 0.000001313 -0.000001943 -0.000000448 23 6 0.000000744 -0.000002613 -0.000000174 24 6 0.000000574 -0.000001556 0.000000232 25 6 -0.000002451 0.000000188 0.000000268 26 6 0.000000707 -0.000000200 0.000001795 27 6 -0.000002025 0.000001219 0.000000997 28 6 0.000002439 0.000000209 -0.000002668 29 6 -0.000000986 0.000001320 0.000002701 30 6 -0.000000150 0.000001227 -0.000001765 31 6 0.000000991 0.000000239 0.000000833 32 1 0.000000446 -0.000000787 0.000000781 33 1 -0.000000130 -0.000000389 0.000001942 34 1 -0.000000841 -0.000000075 0.000003887 35 1 0.000000170 0.000001122 0.000000892 36 1 -0.000000288 0.000000149 -0.000000172 37 1 -0.000000336 -0.000000851 -0.000000786 38 1 0.000000130 -0.000001454 -0.000001405 39 1 -0.000000967 -0.000000605 -0.000000559 40 1 -0.000000335 -0.000000400 -0.000000498 41 1 0.000000513 -0.000000432 0.000000224 42 1 0.000000131 0.000001298 0.000000432 43 1 0.000000490 0.000001359 0.000000742 44 1 0.000000852 -0.000000225 0.000001523 45 1 0.000001053 0.000000147 0.000000020 46 1 -0.000001571 0.000000633 -0.000000513 47 1 -0.000001346 0.000000497 -0.000000222 48 1 -0.000000511 0.000002013 0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006445 RMS 0.000001543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005676 RMS 0.000001250 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= -1.52D-08 DEPred=-1.68D-08 R= 9.09D-01 Trust test= 9.09D-01 RLast= 1.18D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00199 0.00287 0.00404 0.00420 0.00509 Eigenvalues --- 0.00762 0.00821 0.00912 0.01276 0.01520 Eigenvalues --- 0.01606 0.01677 0.01781 0.01913 0.01931 Eigenvalues --- 0.02040 0.02069 0.02129 0.02159 0.02172 Eigenvalues --- 0.02178 0.02200 0.02220 0.02245 0.02284 Eigenvalues --- 0.02354 0.02482 0.02516 0.02684 0.02814 Eigenvalues --- 0.02859 0.03163 0.03651 0.04263 0.04594 Eigenvalues --- 0.04790 0.05125 0.05257 0.05481 0.05564 Eigenvalues --- 0.05608 0.05781 0.06595 0.06681 0.07005 Eigenvalues --- 0.07567 0.07959 0.08736 0.08890 0.11702 Eigenvalues --- 0.12193 0.13201 0.13665 0.13843 0.14432 Eigenvalues --- 0.14978 0.15202 0.15319 0.15734 0.15794 Eigenvalues --- 0.15845 0.15909 0.15982 0.16027 0.16752 Eigenvalues --- 0.16869 0.18242 0.18747 0.19351 0.19903 Eigenvalues --- 0.20525 0.20720 0.21867 0.21975 0.22390 Eigenvalues --- 0.22430 0.22715 0.22766 0.23498 0.24259 Eigenvalues --- 0.24605 0.24993 0.25219 0.26814 0.27214 Eigenvalues --- 0.28022 0.29092 0.30484 0.30635 0.31100 Eigenvalues --- 0.31709 0.32275 0.32913 0.33449 0.34348 Eigenvalues --- 0.34429 0.34533 0.34621 0.34898 0.35086 Eigenvalues --- 0.35409 0.35513 0.35582 0.35623 0.35694 Eigenvalues --- 0.35883 0.36057 0.36322 0.36457 0.36931 Eigenvalues --- 0.38254 0.38703 0.39248 0.40341 0.41595 Eigenvalues --- 0.41875 0.42506 0.43625 0.44230 0.45100 Eigenvalues --- 0.45611 0.46566 0.46873 0.47570 0.48050 Eigenvalues --- 0.48214 0.48690 0.49397 0.49871 0.50800 Eigenvalues --- 0.51525 0.53101 0.53320 0.55420 0.59368 Eigenvalues --- 0.62997 0.65829 1.27820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 143 142 141 140 139 RFO step: Lambda=-8.43851130D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05151 0.00696 0.60538 0.00142 0.33474 Iteration 1 RMS(Cart)= 0.00013780 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 -0.00001 0.00000 -0.00001 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00001 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 -0.00001 0.00000 -0.00001 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64488 0.00000 -0.00001 0.00000 0.00000 2.64487 R34 2.64400 0.00000 -0.00001 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 -0.00001 0.00000 -0.00001 1.86723 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14405 0.00000 -0.00001 0.00000 -0.00001 2.14404 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95485 0.00000 -0.00001 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00001 0.00000 0.00001 1.90602 A17 1.85572 0.00000 -0.00001 0.00000 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00001 1.92853 A19 1.91802 0.00000 0.00000 -0.00001 -0.00001 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 -0.00001 0.00000 -0.00001 1.91665 A22 1.92921 0.00000 0.00001 0.00000 0.00001 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91666 0.00000 0.00001 0.00000 0.00001 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92702 0.00000 -0.00001 0.00000 -0.00001 1.92701 A27 1.94218 0.00000 0.00001 0.00000 0.00001 1.94219 A28 1.92727 0.00000 0.00001 0.00000 0.00001 1.92728 A29 1.88482 0.00000 -0.00001 0.00000 -0.00001 1.88481 A30 1.91555 0.00000 0.00001 0.00000 0.00001 1.91556 A31 1.90362 0.00000 0.00000 0.00000 -0.00001 1.90362 A32 1.88924 0.00000 -0.00001 0.00000 -0.00001 1.88922 A33 1.92020 0.00000 0.00001 0.00000 0.00001 1.92021 A34 1.92794 0.00000 -0.00001 0.00000 -0.00001 1.92793 A35 1.92805 0.00000 -0.00001 0.00000 -0.00001 1.92804 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89503 0.00000 0.00001 0.00000 0.00001 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98439 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14173 -0.00001 -0.00003 0.00000 -0.00003 2.14171 A41 2.15699 0.00001 0.00002 0.00000 0.00002 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24475 0.00000 0.00001 0.00000 0.00001 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A47 2.20846 0.00000 -0.00002 0.00000 -0.00001 2.20845 A48 2.11429 0.00000 -0.00001 0.00000 -0.00001 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09241 0.00000 -0.00001 0.00000 -0.00001 2.09240 A58 2.09503 0.00000 0.00001 0.00000 0.00001 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07113 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 -0.00001 0.00000 -0.00001 2.13633 A75 2.06359 0.00000 0.00001 0.00000 0.00001 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 -0.00001 0.00001 0.00000 3.14011 A85 3.14380 0.00000 0.00001 0.00000 0.00001 3.14382 D1 -0.00062 0.00000 -0.00001 0.00000 -0.00002 -0.00064 D2 3.12913 0.00000 0.00000 0.00000 0.00000 3.12912 D3 0.00838 0.00000 0.00002 0.00000 0.00002 0.00840 D4 -3.11023 0.00000 -0.00002 0.00000 -0.00001 -3.11024 D5 1.21058 0.00000 -0.00009 0.00002 -0.00007 1.21050 D6 -0.90682 0.00000 -0.00010 0.00001 -0.00009 -0.90691 D7 -3.00536 0.00000 -0.00009 0.00001 -0.00008 -3.00544 D8 0.00667 0.00000 0.00001 0.00000 0.00000 0.00667 D9 3.08193 0.00000 -0.00003 0.00000 -0.00004 3.08190 D10 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07607 0.00000 0.00004 0.00001 0.00005 -3.07602 D13 0.06936 0.00000 0.00005 0.00000 0.00005 0.06941 D14 -1.60695 0.00000 -0.00007 0.00001 -0.00006 -1.60701 D15 2.53417 0.00000 -0.00007 0.00001 -0.00006 2.53410 D16 0.48838 0.00000 -0.00008 0.00001 -0.00007 0.48831 D17 1.45357 0.00000 -0.00011 0.00001 -0.00011 1.45346 D18 -0.68850 0.00000 -0.00012 0.00000 -0.00011 -0.68862 D19 -2.73429 0.00000 -0.00012 0.00000 -0.00012 -2.73441 D20 -0.00300 0.00000 -0.00001 0.00000 -0.00001 -0.00301 D21 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D22 -0.00183 0.00000 0.00001 0.00000 0.00001 -0.00182 D23 -3.13647 0.00000 0.00001 0.00000 0.00000 -3.13646 D24 0.00607 0.00000 -0.00001 0.00000 -0.00001 0.00606 D25 -3.13953 0.00000 -0.00001 0.00000 -0.00001 -3.13954 D26 -0.00733 0.00000 0.00000 0.00000 0.00001 -0.00733 D27 -3.13697 0.00000 -0.00001 0.00000 0.00000 -3.13697 D28 0.01420 0.00000 0.00001 0.00000 0.00001 0.01421 D29 -3.13898 0.00000 0.00003 0.00000 0.00003 -3.13896 D30 0.92551 0.00000 0.00006 0.00002 0.00009 0.92560 D31 3.05043 0.00000 0.00007 0.00003 0.00010 3.05053 D32 -1.11686 0.00000 0.00006 0.00003 0.00009 -1.11677 D33 3.05475 0.00000 0.00007 0.00003 0.00009 3.05485 D34 -1.10352 0.00000 0.00008 0.00003 0.00011 -1.10341 D35 1.01238 0.00000 0.00007 0.00003 0.00010 1.01248 D36 -1.13305 0.00000 0.00007 0.00003 0.00010 -1.13295 D37 0.99186 0.00000 0.00009 0.00003 0.00011 0.99198 D38 3.10776 0.00000 0.00007 0.00003 0.00010 3.10786 D39 -1.02884 0.00000 0.00000 0.00000 0.00000 -1.02884 D40 1.10298 0.00000 0.00002 0.00000 0.00002 1.10300 D41 -3.11762 0.00000 0.00000 0.00000 0.00000 -3.11762 D42 3.13695 0.00000 -0.00001 0.00000 -0.00001 3.13694 D43 -1.01442 0.00000 0.00002 0.00000 0.00002 -1.01440 D44 1.04817 0.00000 0.00000 0.00000 0.00000 1.04817 D45 1.03324 0.00000 0.00000 0.00000 0.00000 1.03324 D46 -3.11813 0.00000 0.00002 0.00000 0.00002 -3.11811 D47 -1.05554 0.00000 0.00000 0.00000 0.00000 -1.05554 D48 -0.03564 0.00000 -0.00002 -0.00001 -0.00003 -0.03567 D49 -3.14104 0.00000 -0.00001 0.00000 -0.00001 -3.14105 D50 2.03801 0.00000 -0.00003 -0.00001 -0.00004 2.03798 D51 -1.06738 0.00000 -0.00001 -0.00001 -0.00002 -1.06741 D52 -2.13558 0.00000 -0.00002 -0.00001 -0.00003 -2.13561 D53 1.04221 0.00000 -0.00001 -0.00001 -0.00002 1.04219 D54 1.00213 0.00000 0.00008 -0.00001 0.00007 1.00220 D55 3.10018 0.00000 0.00009 -0.00001 0.00007 3.10025 D56 -1.08988 0.00000 0.00007 -0.00001 0.00006 -1.08982 D57 -1.13646 0.00000 0.00005 -0.00001 0.00004 -1.13642 D58 0.96159 0.00000 0.00006 -0.00002 0.00005 0.96164 D59 3.05472 0.00000 0.00005 -0.00002 0.00003 3.05476 D60 3.07971 0.00000 0.00007 -0.00001 0.00006 3.07976 D61 -1.10543 0.00000 0.00008 -0.00001 0.00006 -1.10537 D62 0.98770 0.00000 0.00006 -0.00001 0.00005 0.98775 D63 2.36327 0.00000 0.00006 -0.00003 0.00002 2.36329 D64 -0.79134 0.00000 0.00007 -0.00003 0.00004 -0.79130 D65 -1.77251 0.00000 0.00008 -0.00003 0.00005 -1.77246 D66 1.35606 0.00000 0.00009 -0.00003 0.00006 1.35613 D67 0.30339 0.00000 0.00007 -0.00004 0.00004 0.30342 D68 -2.85122 0.00000 0.00009 -0.00003 0.00005 -2.85117 D69 -0.01438 0.00000 -0.00002 0.00000 -0.00002 -0.01440 D70 3.13980 0.00000 -0.00004 0.00000 -0.00004 3.13976 D71 3.10200 0.00000 0.00002 0.00000 0.00002 3.10201 D72 -0.02701 0.00000 -0.00001 0.00000 0.00000 -0.02701 D73 2.82939 0.00000 0.00003 0.00001 0.00004 2.82942 D74 -0.31150 0.00000 0.00004 0.00001 0.00005 -0.31146 D75 -0.32537 0.00000 0.00005 0.00000 0.00006 -0.32531 D76 2.81693 0.00000 0.00007 0.00000 0.00007 2.81699 D77 3.12942 0.00000 0.00001 0.00000 0.00001 3.12944 D78 -0.03280 0.00000 0.00002 0.00000 0.00001 -0.03278 D79 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13301 0.00000 -0.00002 0.00000 -0.00002 -3.13303 D82 0.00339 0.00000 -0.00001 0.00000 -0.00001 0.00338 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00001 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00001 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 -0.00001 0.00000 -0.00001 3.14011 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00866 0.00000 0.00000 0.00000 -0.00001 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13953 0.00000 0.00000 0.00000 0.00001 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 -0.00001 0.00000 0.00000 3.13828 D97 -0.00016 0.00000 0.00001 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10665 0.00000 0.00002 0.00000 0.00003 -3.10663 D102 0.02491 0.00000 0.00002 0.00000 0.00002 0.02493 D103 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 -0.00001 0.00000 -0.00001 -0.02620 D106 3.10460 0.00000 -0.00001 0.00000 -0.00002 3.10459 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14070 0.00000 -0.00002 0.00000 -0.00002 3.14068 D110 0.00094 0.00000 -0.00001 0.00000 -0.00001 0.00093 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00001 0.00000 0.00001 -3.14120 D114 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13977 0.00000 0.00001 0.00000 0.00001 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 -0.00001 0.00123 D121 3.13233 0.00000 -0.00001 -0.00001 -0.00002 3.13231 D122 0.00134 0.00000 -0.00001 0.00000 -0.00001 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000681 0.000006 NO RMS Displacement 0.000138 0.000004 NO Predicted change in Energy=-1.429252D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925172 6.666753 2 9 0 -2.032091 10.800164 2.837377 3 9 0 2.387635 9.510128 -0.021464 4 8 0 1.075912 8.398694 4.442609 5 7 0 1.120324 11.153816 5.092957 6 7 0 2.125770 10.890940 5.957534 7 7 0 2.739741 12.499680 4.489670 8 7 0 -0.505161 7.357799 6.483467 9 7 0 3.779325 4.284794 11.994620 10 6 0 3.068361 11.722551 5.555591 11 6 0 1.508221 12.107759 4.225960 12 6 0 -0.107263 10.392679 5.135208 13 6 0 -0.066060 9.168019 4.179963 14 6 0 -1.360498 8.308928 4.362928 15 6 0 -1.357674 7.090941 3.428094 16 6 0 -1.491116 7.853082 5.792520 17 6 0 -2.205362 7.240718 8.035377 18 6 0 -0.886388 7.012514 7.763407 19 6 0 2.993018 4.750019 11.280894 20 6 0 0.113072 6.438023 8.683199 21 6 0 -0.104028 6.415767 10.065685 22 6 0 0.834635 5.860881 10.920552 23 6 0 2.016614 5.324471 10.398234 24 6 0 2.249149 5.351226 9.019381 25 6 0 1.301618 5.904920 8.172551 26 6 0 0.048612 9.657474 2.738917 27 6 0 1.174548 9.344553 1.979862 28 6 0 1.292224 9.826361 0.686054 29 6 0 0.322372 10.622765 0.099413 30 6 0 -0.806475 10.941934 0.845700 31 6 0 -0.921985 10.458230 2.137357 32 1 0 4.026163 11.775201 6.052894 33 1 0 0.868681 12.478496 3.437731 34 1 0 0.945599 7.984822 5.312581 35 1 0 -2.220459 8.939503 4.125039 36 1 0 -2.753211 7.027935 8.941052 37 1 0 -1.004621 6.851804 10.484429 38 1 0 0.662293 5.848871 11.990677 39 1 0 3.167262 4.937613 8.618014 40 1 0 1.476123 5.923221 7.103258 41 1 0 1.956074 8.733251 2.410512 42 1 0 0.450902 10.982983 -0.913993 43 1 0 -1.596985 11.561114 0.438680 44 1 0 -0.943552 11.046103 4.882727 45 1 0 -0.223667 10.055660 6.165872 46 1 0 -0.469842 6.482156 3.610077 47 1 0 -2.246584 6.478265 3.596300 48 1 0 -1.352086 7.411008 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883076 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657309 4.243054 4.783707 0.000000 5 N 5.457421 3.892356 5.519519 2.831187 0.000000 6 N 5.954375 5.199176 6.141957 3.099756 1.351858 7 N 7.647131 5.328115 5.423258 4.425904 2.190393 8 N 2.553919 5.241695 7.437399 2.783587 4.357231 9 N 9.351044 12.652182 13.176767 9.014737 10.093894 10 C 7.234666 5.852701 6.038357 4.031948 2.081428 11 C 6.608483 4.021415 5.055855 3.740453 1.346163 12 C 4.090938 3.025068 5.796092 2.419829 1.445020 13 C 4.033544 2.886471 4.877464 1.401765 2.486856 14 C 2.846978 2.997432 5.891883 2.439366 3.844581 15 C 3.720814 3.816034 5.637310 2.943094 5.041745 16 C 1.735411 4.208422 7.182822 2.951202 4.266597 17 C 1.718988 6.302292 9.547698 5.001565 5.918645 18 C 2.540568 6.318600 8.806902 4.098758 5.320580 19 C 8.194541 11.539019 12.278779 7.984377 9.099789 20 C 3.987160 7.602870 9.506977 4.770104 6.011913 21 C 4.706511 8.671148 10.841311 6.078095 6.976831 22 C 6.080501 9.897088 11.638579 6.961498 7.877667 23 C 6.763047 10.175549 11.235101 6.767957 7.932879 24 C 6.292302 9.286394 9.952514 5.622312 7.096556 25 C 4.975339 7.971268 9.017696 4.492474 6.088323 26 C 5.258597 2.375871 3.621111 2.354238 2.988161 27 C 6.427488 3.624454 2.346125 2.639981 3.601074 28 C 7.596572 4.077689 1.341832 4.024515 4.605701 29 C 7.833829 3.615441 2.349018 4.937375 5.084705 30 C 6.909904 2.342864 3.606159 4.790532 4.668687 31 C 5.585903 1.356201 4.063618 3.680688 3.659294 32 H 8.025280 6.927676 6.686790 4.764220 3.122739 33 H 6.785074 3.404659 4.804630 4.206840 2.134918 34 H 4.161071 4.787423 5.732195 0.972174 3.181397 35 H 2.842371 2.270598 6.225242 3.355502 4.123212 36 H 2.456182 7.211419 10.626207 6.064417 6.843610 37 H 4.434249 8.667333 11.355522 6.574579 7.217387 38 H 6.781114 10.749786 12.675691 7.977845 8.713826 39 H 7.115222 9.737481 9.805931 5.812644 7.433516 40 H 4.912356 7.368167 8.028600 3.656117 5.614893 41 H 6.573996 4.512183 2.589265 2.239649 3.708520 42 H 8.868339 4.502383 2.591688 5.980165 6.046549 43 H 7.344746 2.553842 4.505050 5.759924 5.404809 44 H 4.135794 2.329991 6.124306 3.358677 2.077350 45 H 3.526215 3.860513 6.737924 2.721043 2.040442 46 H 4.215355 4.656487 5.524661 2.599151 5.152860 47 H 3.474431 4.393265 6.614862 3.929793 5.952884 48 H 4.613722 3.486341 4.916993 3.333113 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436382 6.398715 0.000000 9 N 9.100649 11.175391 7.627122 0.000000 10 C 1.319702 1.359452 5.716824 9.863407 0.000000 11 C 2.204624 1.319010 5.631355 11.256499 2.085748 12 C 2.431239 3.600223 3.344641 9.973132 3.468410 13 C 3.306408 4.366738 2.962404 9.985076 4.271134 14 C 4.622080 5.864335 2.476476 10.042617 5.717523 15 C 5.742164 6.868058 3.183283 10.375384 6.750396 16 C 4.726275 6.417823 1.301853 8.886860 5.984795 17 C 6.033263 8.042560 2.304955 7.760771 7.351757 18 C 5.232252 7.346779 1.379422 6.863855 6.534443 19 C 8.173199 10.307382 6.484835 1.159361 9.022249 20 C 5.595415 7.824881 2.463133 5.389185 6.814830 21 C 6.471172 8.728858 3.725670 4.831384 7.652905 22 C 7.183318 9.437125 4.870682 3.508400 8.254181 23 C 7.121609 9.322965 5.081257 2.595482 8.092762 24 C 6.330763 8.476990 4.247755 3.511518 7.298132 25 C 5.517782 7.689127 2.868504 4.834465 6.619267 26 C 4.024365 4.287825 4.429088 11.333664 4.617043 27 C 4.372415 4.324788 5.201064 11.518741 4.693319 28 C 5.442116 4.869233 6.552433 12.836600 5.519293 29 C 6.135287 5.351714 7.218099 13.914610 6.206438 30 C 5.893344 5.317963 6.687393 13.771183 6.148723 31 C 4.906098 4.807195 5.354912 12.545089 5.404229 32 H 2.098215 2.150215 6.342849 9.564060 1.080494 33 H 3.232649 2.146600 6.114367 12.199547 3.145692 34 H 3.202232 4.927481 1.966936 8.146770 4.305322 35 H 5.104494 6.116486 3.317562 10.935906 6.145198 36 H 6.901350 8.940208 3.346979 7.715124 8.209231 37 H 6.826914 9.047425 4.063643 5.635278 8.037836 38 H 7.997689 10.237879 5.828308 3.487441 9.038783 39 H 6.603405 8.626173 4.888791 3.493174 7.444703 40 H 5.139354 7.188699 2.523419 5.649301 6.209890 41 H 4.155212 4.372987 4.953635 10.722319 4.479355 42 H 7.073298 6.061248 8.293276 14.918995 7.018089 43 H 6.690725 6.008213 7.443076 14.676147 6.926349 44 H 3.255768 3.979200 4.044520 10.890358 4.123807 45 H 2.502189 4.191023 2.731036 9.126946 3.740109 46 H 5.628955 6.876460 3.004058 9.653206 6.615561 47 H 6.645646 7.868862 3.484518 10.566678 7.719457 48 H 6.080906 6.860945 4.186630 11.334619 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335048 1.553699 0.000000 14 C 4.762292 2.551281 1.564316 0.000000 15 C 5.832530 3.921638 2.558873 1.535388 0.000000 16 C 5.436213 2.965917 2.521941 1.506184 2.487805 17 C 7.210440 4.769472 4.811998 3.916854 4.687010 18 C 6.649000 4.352009 4.261480 3.669976 4.361559 19 C 10.301119 8.900608 8.905049 8.914998 9.277656 20 C 7.345701 5.317527 5.269165 4.933197 5.495955 21 C 8.312672 6.334465 6.497542 6.138747 6.788601 22 C 9.181218 7.409087 7.562007 7.335801 7.902923 23 C 9.185229 7.609010 7.601137 7.532383 7.942864 24 C 8.317247 6.786437 6.583925 6.592428 6.877374 25 C 7.354827 5.599141 5.334709 5.232528 5.566718 26 C 3.216465 2.511381 1.526214 2.538027 3.006609 27 C 3.576535 3.563400 2.531940 3.630149 3.686230 28 C 4.216914 4.698324 3.806015 4.781102 4.692895 29 C 4.543109 5.059324 4.349490 5.134536 5.135802 30 C 4.259474 4.380691 3.848675 4.428381 4.669339 31 C 3.604040 3.107278 2.563102 3.124893 3.632418 32 H 3.128629 4.454069 5.201111 6.624738 7.603787 33 H 1.080630 2.860861 3.519077 4.817730 5.829451 34 H 4.300686 2.633962 1.925158 2.514949 3.107311 35 H 4.893985 2.756404 2.167181 1.092588 2.155763 36 H 8.136123 5.727739 5.871005 4.953767 5.687196 37 H 8.550315 6.477439 6.781743 6.302590 7.069208 38 H 10.009001 8.260500 8.517892 8.265961 8.884865 39 H 8.570505 7.253289 6.931594 7.069097 7.214370 40 H 6.821172 5.133848 4.631706 4.609493 4.785479 41 H 3.857943 3.799346 2.721949 3.871902 3.835828 42 H 5.366764 6.103510 5.432286 6.186892 6.105134 43 H 4.927943 5.063782 4.697642 5.102192 5.382965 44 H 2.751300 1.090912 2.188851 2.817119 4.234473 45 H 3.312673 1.090596 2.180958 2.755732 4.191772 46 H 5.994952 4.213037 2.775188 2.167291 1.091779 47 H 6.796046 4.718853 3.511428 2.173522 1.092623 48 H 5.799534 4.243881 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615143 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036165 2.503733 3.720638 1.399606 22 C 5.972830 4.412456 3.775678 2.454074 2.420639 23 C 6.317487 5.203862 4.268398 1.436123 2.793710 24 C 5.537283 4.937723 3.764166 2.455449 2.420118 25 C 4.154425 3.755274 2.486269 3.722422 1.399143 26 C 3.866663 6.242884 5.754610 10.281926 6.760436 27 C 4.885347 7.247012 6.567744 10.532130 7.383046 28 C 6.141401 8.539976 7.921679 11.870660 8.765018 29 C 6.585693 8.989283 8.557560 12.909184 9.551820 30 C 5.872033 8.206543 7.956218 12.714922 9.086098 31 C 4.524480 6.840035 6.597474 11.468007 7.751222 32 H 6.774304 7.957618 7.052815 8.817741 7.121535 33 H 5.701590 7.617244 7.188094 11.214159 8.035745 34 H 2.487022 4.230351 3.210624 7.090602 3.800889 35 H 2.119610 4.263431 4.327904 9.794814 5.699087 36 H 3.490989 1.079658 2.207286 6.609306 2.937698 37 H 4.822162 2.755157 2.728327 4.586172 2.159835 38 H 6.860844 5.079870 4.649977 2.672742 3.404138 39 H 6.179309 5.874423 4.633319 2.675160 3.403462 40 H 3.774508 4.019699 2.683993 4.596740 2.149219 41 H 4.908746 7.154321 6.300318 9.778807 6.929020 42 H 7.651473 10.057411 9.635883 13.929374 10.624353 43 H 6.513395 8.760465 8.651378 13.601939 9.856087 44 H 3.364957 5.100228 4.956957 9.801725 6.065843 45 H 2.568495 3.917405 3.500293 8.041165 4.420139 46 H 2.772273 4.813598 4.207724 8.592621 5.106692 47 H 2.698933 4.504269 4.415919 9.460088 5.607686 48 H 3.440136 5.718223 5.414470 10.252811 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013332 9.053789 9.017376 7.926560 6.721314 27 C 8.694428 9.601429 9.366916 8.164328 7.084957 28 C 10.077655 10.985415 10.729314 9.507201 8.451356 29 C 10.826229 11.833639 11.705046 10.538854 9.401731 30 C 10.295035 11.402323 11.435761 10.363490 9.137741 31 C 8.936942 10.068060 10.160361 9.137824 7.880394 32 H 7.866670 8.298140 8.033193 7.295566 6.810014 33 H 9.035077 9.989324 10.047210 9.157428 8.112821 34 H 5.114259 5.997731 5.838528 4.730269 3.554177 35 H 6.792628 8.061669 8.388935 7.537090 6.164096 36 H 2.942401 4.260643 5.270332 5.276467 4.277079 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143893 1.083593 41 H 8.259323 9.051458 8.684880 7.429746 6.452043 42 H 11.904652 12.901148 12.745065 11.559511 10.443932 43 H 11.017384 12.176825 12.294167 11.268713 10.010354 44 H 7.000562 8.154987 8.480594 7.728963 6.503499 45 H 5.335886 6.428309 6.731708 6.032332 4.856119 46 H 6.466305 7.451892 7.321324 6.158936 4.928229 47 H 6.815233 7.969928 8.110019 7.133838 5.818981 48 H 7.846045 8.947725 8.940575 7.825811 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393473 1.384085 32 H 5.593579 5.534379 6.330512 7.105640 7.152873 33 H 3.019771 3.469948 3.845118 3.858311 3.447578 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754179 4.036326 4.995205 5.050251 4.094282 36 H 7.295969 8.321789 9.609459 10.027791 9.200211 37 H 8.305061 9.126349 10.494362 11.127877 10.472513 38 H 10.023827 10.615960 12.000489 12.818259 12.341275 39 H 8.158850 8.213226 9.504294 10.629248 10.594872 40 H 5.918606 6.168115 7.513243 8.512973 8.339950 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975959 4.909025 4.966072 4.040696 45 H 3.460737 4.470274 5.690246 6.117327 5.424884 46 H 3.333220 3.681703 4.778963 5.486074 5.257824 47 H 4.013776 4.746854 5.674719 6.000387 5.437284 48 H 2.671089 3.207116 3.963387 4.282213 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445930 0.000000 33 H 2.996486 4.159735 0.000000 34 H 4.437078 4.940133 4.869711 0.000000 35 H 2.818412 7.125876 4.747594 3.513630 0.000000 36 H 7.836489 8.765723 8.550629 5.269026 5.208828 37 H 9.093225 8.317881 9.210043 5.642261 6.802837 38 H 10.992908 9.038488 10.823465 7.017088 8.929195 39 H 9.444472 7.353241 9.433118 5.014694 8.076478 40 H 7.139846 6.469284 7.535032 2.781759 5.624275 41 H 3.366510 5.177420 4.032923 3.162784 4.519466 42 H 3.386875 7.870681 4.620455 6.928486 6.058368 43 H 2.134827 7.948902 3.989412 6.558163 4.566268 44 H 2.807688 5.157417 2.724693 3.622859 2.577275 45 H 4.108362 4.585918 3.808689 2.526590 3.065613 46 H 4.264094 7.361912 6.146335 2.675817 3.060784 47 H 4.441081 8.569700 6.762603 3.924967 2.517527 48 H 3.087273 7.838012 5.632241 3.766527 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286955 4.955022 4.298851 0.000000 40 H 4.741851 4.295193 4.955271 2.475047 0.000000 41 H 8.230031 8.803050 10.088264 7.376104 5.490763 42 H 11.091918 12.211029 13.890079 11.609662 9.535648 43 H 9.704478 11.110607 13.083680 11.552936 9.254536 44 H 5.990871 6.998210 8.950582 8.256198 6.085188 45 H 4.823623 5.433647 7.239499 6.611036 4.565636 46 H 5.825027 6.905024 8.480403 6.379152 4.037512 47 H 5.396775 7.009161 8.906361 7.543272 5.144451 48 H 6.716266 8.127398 9.939377 8.087543 5.699660 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962420 4.521257 0.000000 45 H 4.539026 7.172130 6.078908 1.773605 0.000000 46 H 3.520149 6.447668 6.092948 4.761685 4.400297 47 H 4.914609 6.921825 6.018961 4.921172 4.846922 48 H 3.562718 5.185057 4.589838 4.430096 4.751003 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5992905149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5568405594 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000057 -0.000029 0.000037 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3623 145. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3128 1506. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000126 0.000000167 0.000000044 2 9 0.000000116 0.000000750 0.000000560 3 9 -0.000000050 0.000000841 -0.000000019 4 8 0.000000188 0.000000290 -0.000000368 5 7 -0.000000006 -0.000000124 0.000000498 6 7 0.000000602 -0.000000290 0.000000283 7 7 0.000000564 -0.000000137 0.000000975 8 7 -0.000000387 -0.000000089 0.000000010 9 7 -0.000000293 -0.000001837 -0.000001110 10 6 0.000000541 -0.000000195 0.000000395 11 6 0.000000426 -0.000000112 0.000000735 12 6 0.000000166 -0.000000021 0.000000443 13 6 -0.000000107 0.000000427 0.000000245 14 6 0.000000091 0.000000474 -0.000000072 15 6 -0.000000319 0.000000618 -0.000000175 16 6 0.000000127 0.000000063 0.000000058 17 6 0.000000019 -0.000000176 0.000000047 18 6 0.000000161 -0.000000324 -0.000000653 19 6 0.000000275 -0.000001758 -0.000000906 20 6 -0.000000019 -0.000000686 -0.000000361 21 6 0.000000037 -0.000000916 -0.000000654 22 6 -0.000000151 -0.000001176 -0.000000601 23 6 -0.000000425 -0.000001181 -0.000000746 24 6 -0.000000245 -0.000001030 -0.000001002 25 6 -0.000000353 -0.000000609 -0.000000473 26 6 0.000000036 0.000000673 0.000000249 27 6 -0.000000062 0.000000562 0.000000140 28 6 -0.000000363 0.000001037 0.000000283 29 6 0.000000058 0.000001137 0.000000412 30 6 0.000000079 0.000001098 0.000000624 31 6 0.000000006 0.000001036 0.000000508 32 1 0.000000471 -0.000000609 0.000000514 33 1 0.000000317 0.000000371 0.000000773 34 1 -0.000000194 -0.000000169 0.000000062 35 1 -0.000000065 0.000000762 0.000000218 36 1 -0.000000052 -0.000000330 -0.000000127 37 1 0.000000056 -0.000000882 -0.000000248 38 1 0.000000066 -0.000001441 -0.000000579 39 1 -0.000000304 -0.000001122 -0.000000883 40 1 -0.000000238 -0.000000559 -0.000000568 41 1 -0.000000137 0.000000438 -0.000000025 42 1 -0.000000053 0.000001317 0.000000537 43 1 0.000000110 0.000001326 0.000000752 44 1 0.000000365 0.000000292 0.000000568 45 1 0.000000222 -0.000000022 0.000000439 46 1 -0.000000399 0.000000531 -0.000000393 47 1 -0.000000417 0.000000698 -0.000000274 48 1 -0.000000333 0.000000885 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001837 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000418 RMS 0.000000087 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 DE= -1.28D-09 DEPred=-1.43D-09 R= 8.97D-01 Trust test= 8.97D-01 RLast= 4.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00137 0.00185 0.00390 0.00531 0.00597 Eigenvalues --- 0.00730 0.00911 0.01008 0.01226 0.01483 Eigenvalues --- 0.01549 0.01664 0.01780 0.01833 0.01983 Eigenvalues --- 0.01992 0.02055 0.02144 0.02147 0.02169 Eigenvalues --- 0.02182 0.02201 0.02231 0.02255 0.02299 Eigenvalues --- 0.02326 0.02386 0.02519 0.02677 0.02806 Eigenvalues --- 0.02950 0.03313 0.04023 0.04488 0.04812 Eigenvalues --- 0.04861 0.05007 0.05242 0.05376 0.05499 Eigenvalues --- 0.05606 0.05981 0.06515 0.06718 0.07326 Eigenvalues --- 0.07821 0.08257 0.08757 0.09009 0.10992 Eigenvalues --- 0.11741 0.12741 0.13012 0.13802 0.14595 Eigenvalues --- 0.14956 0.15238 0.15360 0.15668 0.15706 Eigenvalues --- 0.15784 0.15902 0.16016 0.16073 0.16336 Eigenvalues --- 0.17346 0.18448 0.19094 0.20020 0.20261 Eigenvalues --- 0.20832 0.21165 0.21818 0.22167 0.22439 Eigenvalues --- 0.22801 0.22885 0.23100 0.24028 0.24206 Eigenvalues --- 0.24828 0.24980 0.25445 0.25599 0.27094 Eigenvalues --- 0.27773 0.28537 0.29113 0.30525 0.30753 Eigenvalues --- 0.31036 0.32103 0.32821 0.33433 0.33958 Eigenvalues --- 0.34438 0.34592 0.34753 0.35107 0.35222 Eigenvalues --- 0.35445 0.35525 0.35555 0.35645 0.35769 Eigenvalues --- 0.36011 0.36014 0.36540 0.36670 0.37120 Eigenvalues --- 0.38201 0.39268 0.39567 0.39884 0.41724 Eigenvalues --- 0.42391 0.42927 0.44233 0.45099 0.46031 Eigenvalues --- 0.46220 0.46754 0.47205 0.47967 0.48421 Eigenvalues --- 0.48903 0.49534 0.50057 0.50398 0.51103 Eigenvalues --- 0.52724 0.53451 0.55711 0.58599 0.59806 Eigenvalues --- 0.63763 0.67017 1.26843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 144 143 142 141 140 RFO step: Lambda=-5.21368294D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.15279 0.01716 -0.00409 -0.16561 -0.00025 Iteration 1 RMS(Cart)= 0.00004741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89864 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 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Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.355530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988484 7.925225 6.666775 2 9 0 -2.032102 10.800128 2.837360 3 9 0 2.387672 9.510171 -0.021441 4 8 0 1.075923 8.398701 4.442615 5 7 0 1.120309 11.153839 5.092933 6 7 0 2.125776 10.890982 5.957491 7 7 0 2.739679 12.499756 4.489634 8 7 0 -0.505157 7.357781 6.483466 9 7 0 3.779281 4.284692 11.994619 10 6 0 3.068339 11.722623 5.555541 11 6 0 1.508166 12.107801 4.225939 12 6 0 -0.107264 10.392678 5.135205 13 6 0 -0.066054 9.168017 4.179964 14 6 0 -1.360489 8.308918 4.362933 15 6 0 -1.357652 7.090923 3.428107 16 6 0 -1.491108 7.853084 5.792528 17 6 0 -2.205345 7.240765 8.035397 18 6 0 -0.886379 7.012522 7.763417 19 6 0 2.992987 4.749942 11.280895 20 6 0 0.113077 6.438015 8.683205 21 6 0 -0.104004 6.415800 10.065696 22 6 0 0.834649 5.860894 10.920562 23 6 0 2.016597 5.324423 10.398238 24 6 0 2.249115 5.351141 9.019382 25 6 0 1.301595 5.904854 8.172551 26 6 0 0.048619 9.657469 2.738917 27 6 0 1.174569 9.344571 1.979873 28 6 0 1.292248 9.826383 0.686067 29 6 0 0.322387 10.622769 0.099416 30 6 0 -0.806471 10.941918 0.845694 31 6 0 -0.921985 10.458211 2.137350 32 1 0 4.026147 11.775297 6.052828 33 1 0 0.868606 12.478526 3.437720 34 1 0 0.945610 7.984825 5.312584 35 1 0 -2.220454 8.939484 4.125035 36 1 0 -2.753187 7.028008 8.941083 37 1 0 -1.004574 6.851884 10.484443 38 1 0 0.662322 5.848914 11.990690 39 1 0 3.167206 4.937483 8.618010 40 1 0 1.476086 5.923128 7.103256 41 1 0 1.956102 8.733285 2.410530 42 1 0 0.450920 10.982990 -0.913988 43 1 0 -1.596990 11.561084 0.438667 44 1 0 -0.943571 11.046085 4.882739 45 1 0 -0.223640 10.055655 6.165870 46 1 0 -0.469815 6.482149 3.610096 47 1 0 -2.246556 6.478239 3.596316 48 1 0 -1.352065 7.410979 2.383750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883047 0.000000 3 F 8.726244 5.419514 0.000000 4 O 4.657303 4.243055 4.783706 0.000000 5 N 5.457389 3.892353 5.519481 2.831196 0.000000 6 N 5.954364 5.199176 6.141893 3.099759 1.351858 7 N 7.647099 5.328099 5.423221 4.425940 2.190393 8 N 2.553920 5.241699 7.437410 2.783596 4.357267 9 N 9.351045 12.652212 13.176795 9.014765 10.093988 10 C 7.234651 5.852692 6.038292 4.031970 2.081428 11 C 6.608440 4.021400 5.055833 3.740482 1.346163 12 C 4.090899 3.025080 5.796078 2.419826 1.445022 13 C 4.033529 2.886471 4.877463 1.401765 2.486857 14 C 2.846977 2.997426 5.891897 2.439367 3.844585 15 C 3.720838 3.816027 5.637340 2.943093 5.041747 16 C 1.735409 4.208415 7.182834 2.951206 4.266605 17 C 1.718988 6.302275 9.547704 5.001562 5.918633 18 C 2.540569 6.318597 8.806910 4.098762 5.320600 19 C 8.194542 11.539045 12.278803 7.984401 9.099874 20 C 3.987162 7.602876 9.506987 4.770112 6.011952 21 C 4.706512 8.671144 10.841306 6.078090 6.976842 22 C 6.080502 9.897092 11.638579 6.961499 7.877698 23 C 6.763048 10.175568 11.235119 6.767976 7.932949 24 C 6.292305 9.286424 9.952548 5.622348 7.096654 25 C 4.975342 7.971292 9.017726 4.492508 6.088411 26 C 5.258586 2.375871 3.621111 2.354238 2.988148 27 C 6.427488 3.624454 2.346125 2.639981 3.601047 28 C 7.596573 4.077688 1.341832 4.024515 4.605667 29 C 7.833825 3.615441 2.349017 4.937375 5.084675 30 C 6.909891 2.342863 3.606158 4.790532 4.668664 31 C 5.585886 1.356201 4.063618 3.680688 3.659280 32 H 8.025275 6.927667 6.686713 4.764243 3.122740 33 H 6.785019 3.404638 4.804632 4.206871 2.134919 34 H 4.161067 4.787424 5.732194 0.972174 3.181417 35 H 2.842364 2.270590 6.225253 3.355503 4.123213 36 H 2.456184 7.211399 10.626213 6.064413 6.843589 37 H 4.434247 8.667313 11.355502 6.574557 7.217362 38 H 6.781114 10.749785 12.675682 7.977839 8.713841 39 H 7.115225 9.737521 9.805981 5.812695 7.433642 40 H 4.912361 7.368200 8.028647 3.656173 5.615008 41 H 6.574002 4.512183 2.589265 2.239649 3.708492 42 H 8.868336 4.502382 2.591688 5.980165 6.046517 43 H 7.344730 2.553841 4.505050 5.759924 5.404790 44 H 4.135725 2.330015 6.124311 3.358677 2.077352 45 H 3.526187 3.860538 6.737902 2.721024 2.040441 46 H 4.215382 4.656480 5.524691 2.599147 5.152862 47 H 3.474471 4.393259 6.614896 3.929792 5.952888 48 H 4.613742 3.486336 4.917030 3.333113 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436437 6.398768 0.000000 9 N 9.100773 11.175547 7.627129 0.000000 10 C 1.319702 1.359452 5.716884 9.863569 0.000000 11 C 2.204623 1.319010 5.631393 11.256615 2.085747 12 C 2.431241 3.600226 3.344656 9.973178 3.468413 13 C 3.306408 4.366752 2.962413 9.985104 4.271141 14 C 4.622090 5.864346 2.476473 10.042622 5.717535 15 C 5.742169 6.868073 3.183265 10.375362 6.750408 16 C 4.726298 6.417839 1.301853 8.886865 5.984819 17 C 6.033274 8.042555 2.304956 7.760769 7.351767 18 C 5.232294 7.346814 1.379422 6.863856 6.534490 19 C 8.173314 10.307522 6.484841 1.159360 9.022397 20 C 5.595480 7.824946 2.463135 5.389185 6.814906 21 C 6.471208 8.728890 3.725671 4.831383 7.652949 22 C 7.183374 9.437185 4.870684 3.508400 8.254253 23 C 7.121709 9.323081 5.081262 2.595482 8.092888 24 C 6.330895 8.477144 4.247762 3.511518 7.298295 25 C 5.517901 7.689258 2.868511 4.834466 6.619408 26 C 4.024345 4.287821 4.429095 11.333692 4.617027 27 C 4.372371 4.324774 5.201074 11.518769 4.693282 28 C 5.442063 4.869199 6.552442 12.836628 5.519239 29 C 6.135242 5.351672 7.218107 13.914640 6.206386 30 C 5.893313 5.317926 6.687399 13.771213 6.148683 31 C 4.906080 4.807175 5.354917 12.545118 5.404207 32 H 2.098216 2.150213 6.342919 9.564256 1.080494 33 H 3.232649 2.146599 6.114395 12.199650 3.145692 34 H 3.202257 4.927528 1.966945 8.146795 4.305362 35 H 5.104503 6.116484 3.317563 10.935916 6.145204 36 H 6.901353 8.940190 3.346979 7.715115 8.209231 37 H 6.826910 9.047409 4.063639 5.635279 8.037835 38 H 7.997727 10.237917 5.828310 3.487440 9.038834 39 H 6.603566 8.626369 4.888800 3.493173 7.444906 40 H 5.139499 7.188861 2.523429 5.649302 6.210060 41 H 4.155163 4.372982 4.953647 10.722347 4.479320 42 H 7.073248 6.061199 8.293284 14.919026 7.018030 43 H 6.690698 6.008172 7.443081 14.676178 6.926311 44 H 3.255771 3.979198 4.044518 10.890391 4.123807 45 H 2.502190 4.191021 2.731052 9.126977 3.740108 46 H 5.628958 6.876484 3.004037 9.653179 6.615577 47 H 6.645656 7.868877 3.484495 10.566639 7.719471 48 H 6.080906 6.860959 4.186616 11.334601 6.941937 11 12 13 14 15 11 C 0.000000 12 C 2.525475 0.000000 13 C 3.335058 1.553698 0.000000 14 C 4.762296 2.551281 1.564317 0.000000 15 C 5.832539 3.921637 2.558873 1.535388 0.000000 16 C 5.436218 2.965912 2.521942 1.506183 2.487806 17 C 7.210421 4.769446 4.811988 3.916852 4.687020 18 C 6.649019 4.352007 4.261481 3.669974 4.361554 19 C 10.301223 8.900648 8.905075 8.915003 9.277636 20 C 7.345745 5.317538 5.269173 4.933197 5.495943 21 C 8.312685 6.334454 6.497537 6.138743 6.788594 22 C 9.181255 7.409090 7.562009 7.335799 7.902912 23 C 9.185314 7.609041 7.601157 7.532385 7.942846 24 C 8.317365 6.786490 6.583959 6.592435 6.877351 25 C 7.354928 5.599189 5.334740 5.232533 5.566696 26 C 3.216464 2.511380 1.526214 2.538031 3.006615 27 C 3.576527 3.563389 2.531939 3.630160 3.686252 28 C 4.216893 4.698313 3.806014 4.781113 4.692919 29 C 4.543081 5.059319 4.349490 5.134545 5.135821 30 C 4.259446 4.380692 3.848675 4.428385 4.669349 31 C 3.604023 3.107282 2.563101 3.124894 3.632421 32 H 3.128628 4.454072 5.201119 6.624755 7.603802 33 H 1.080631 2.860864 3.519089 4.817729 5.829458 34 H 4.300721 2.633963 1.925159 2.514948 3.107302 35 H 4.893977 2.756408 2.167183 1.092588 2.155762 36 H 8.136093 5.727706 5.870994 4.953766 5.687211 37 H 8.550286 6.477402 6.781722 6.302580 7.069206 38 H 10.009019 8.260491 8.517888 8.265958 8.884858 39 H 8.570657 7.253360 6.931641 7.069107 7.214343 40 H 6.821302 5.133916 4.631753 4.609503 4.785450 41 H 3.857942 3.799331 2.721948 3.871916 3.835855 42 H 5.366733 6.103505 5.432286 6.186902 6.105154 43 H 4.927912 5.063786 4.697642 5.102194 5.382971 44 H 2.751297 1.090912 2.188851 2.817109 4.234468 45 H 3.312671 1.090596 2.180954 2.755739 4.191773 46 H 5.994968 4.213032 2.775186 2.167290 1.091779 47 H 6.796053 4.718854 3.511430 2.173523 1.092623 48 H 5.799544 4.243885 2.822656 2.173368 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736846 6.615143 5.704508 0.000000 20 C 3.596088 2.537546 1.474782 4.229831 0.000000 21 C 4.716971 3.036167 2.503733 3.720638 1.399607 22 C 5.972830 4.412457 3.775679 2.454074 2.420640 23 C 6.317490 5.203861 4.268399 1.436124 2.793709 24 C 5.537289 4.937723 3.764167 2.455449 2.420117 25 C 4.154431 3.755275 2.486272 3.722423 1.399144 26 C 3.866665 6.242877 5.754612 10.281951 6.760444 27 C 4.885356 7.247012 6.567749 10.532155 7.383055 28 C 6.141410 8.539978 7.921685 11.870684 8.765027 29 C 6.585700 8.989282 8.557564 12.909209 9.551828 30 C 5.872034 8.206535 7.956219 12.714947 9.086104 31 C 4.524479 6.840025 6.597474 11.468032 7.751229 32 H 6.774336 7.957641 7.052875 8.817921 7.121628 33 H 5.701586 7.617214 7.188103 11.214250 8.035777 34 H 2.487026 4.230349 3.210629 7.090625 3.800897 35 H 2.119609 4.263427 4.327904 9.794824 5.699090 36 H 3.490987 1.079659 2.207286 6.609299 2.937697 37 H 4.822156 2.755159 2.728325 4.586174 2.159835 38 H 6.860843 5.079871 4.649978 2.672742 3.404139 39 H 6.179318 5.874423 4.633321 2.675160 3.403462 40 H 3.774517 4.019699 2.683996 4.596741 2.149219 41 H 4.908759 7.154326 6.300326 9.778830 6.929030 42 H 7.651479 10.057410 9.635888 13.929400 10.624361 43 H 6.513394 8.760455 8.651378 13.601966 9.856094 44 H 3.364933 5.100176 4.956935 9.801751 6.065836 45 H 2.568498 3.917383 3.500290 8.041192 4.420144 46 H 2.772275 4.813611 4.207719 8.592596 5.106677 47 H 2.698934 4.504286 4.415911 9.460053 5.607667 48 H 3.440138 5.718232 5.414466 10.252794 6.540370 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412628 2.787747 2.408695 1.386187 0.000000 26 C 8.013326 9.053790 9.017395 7.926593 6.721342 27 C 8.694423 9.601430 9.366935 8.164362 7.084988 28 C 10.077650 10.985416 10.729333 9.507235 8.451385 29 C 10.826225 11.833641 11.705065 10.538886 9.401759 30 C 10.295030 11.402326 11.435780 10.363521 9.137767 31 C 8.936938 10.068063 10.160379 9.137855 7.880420 32 H 7.866732 8.298232 8.033347 7.295757 6.810177 33 H 9.035081 9.989350 10.047282 9.157531 8.112907 34 H 5.114255 5.997734 5.838547 4.730303 3.554211 35 H 6.792628 8.061671 8.388941 7.537100 6.164105 36 H 2.942401 4.260641 5.270326 5.276461 4.277075 37 H 1.084686 2.134244 3.386449 3.871062 3.400018 38 H 2.148072 1.083981 2.155239 3.405049 3.871690 39 H 3.870663 3.405180 2.154724 1.084022 2.148196 40 H 3.393444 3.871322 3.392272 2.143894 1.083593 41 H 8.259318 9.051459 8.684899 7.429782 6.452076 42 H 11.904648 12.901150 12.745085 11.559544 10.443960 43 H 11.017380 12.176828 12.294186 11.268743 10.010379 44 H 7.000533 8.154972 8.480610 7.729000 6.503529 45 H 5.335869 6.428303 6.731727 6.032371 4.856157 46 H 6.466297 7.451878 7.321301 6.158907 4.928201 47 H 6.815227 7.969913 8.109988 7.133796 5.818941 48 H 7.846039 8.947716 8.940560 7.825793 6.543740 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593561 5.534337 6.330449 7.105580 7.152829 33 H 3.019780 3.469958 3.845117 3.858298 3.447556 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754181 4.036334 4.995213 5.050257 4.094284 36 H 7.295960 8.321789 9.609460 10.027788 9.200202 37 H 8.305040 9.126328 10.494341 11.127856 10.472493 38 H 10.023822 10.615953 12.000481 12.818254 12.341271 39 H 8.158896 8.213275 9.504342 10.629295 10.594916 40 H 5.918650 6.168163 7.513288 8.513015 8.339988 41 H 2.144865 1.081634 2.146937 3.403002 3.867633 42 H 3.906734 3.403310 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740195 3.975965 4.909033 4.966087 4.040714 45 H 3.460735 4.470258 5.690231 6.117322 5.424890 46 H 3.333224 3.681723 4.778986 5.486091 5.257832 47 H 4.013784 4.746877 5.674746 6.000409 5.437297 48 H 2.671100 3.207143 3.963419 4.282239 3.889835 31 32 33 34 35 31 C 0.000000 32 H 6.445905 0.000000 33 H 2.996473 4.159734 0.000000 34 H 4.437078 4.940177 4.869743 0.000000 35 H 2.818412 7.125885 4.747579 3.513631 0.000000 36 H 7.836477 8.765737 8.550587 5.269023 5.208825 37 H 9.093205 8.317894 9.210006 5.642242 6.802831 38 H 10.992904 9.038558 10.823474 7.017084 8.929196 39 H 9.444516 7.353478 9.433255 5.014741 8.076491 40 H 7.139884 6.469474 7.535146 2.781817 5.624287 41 H 3.366509 5.177379 4.032939 3.162784 4.519476 42 H 3.386875 7.870611 4.620438 6.928485 6.058375 43 H 2.134827 7.948859 3.989384 6.558164 4.566268 44 H 2.807707 5.157418 2.724693 3.622856 2.577268 45 H 4.108371 4.585918 3.808689 2.526575 3.065634 46 H 4.264095 7.361931 6.146350 2.675804 3.060783 47 H 4.441086 8.569719 6.762605 3.924958 2.517529 48 H 3.087281 7.838020 5.632252 3.766520 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338938 0.000000 38 H 4.728220 2.460339 0.000000 39 H 6.286949 4.955022 4.298851 0.000000 40 H 4.741847 4.295193 4.955273 2.475048 0.000000 41 H 8.230036 8.803030 10.088256 7.376157 5.490817 42 H 11.091916 12.211008 13.890073 11.609710 9.535689 43 H 9.704465 11.110587 13.083677 11.552978 9.254571 44 H 5.990811 6.998152 8.950555 8.256256 6.085238 45 H 4.823594 5.433606 7.239483 6.611090 4.565692 46 H 5.825047 6.905021 8.480393 6.379116 4.037475 47 H 5.396801 7.009168 8.906354 7.543220 5.144399 48 H 6.716280 8.127396 9.939370 8.087520 5.699638 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457461 5.962434 4.521278 0.000000 45 H 4.539000 7.172125 6.078920 1.773606 0.000000 46 H 3.520177 6.447686 6.092952 4.761678 4.400288 47 H 4.914637 6.921849 6.018970 4.921166 4.846927 48 H 3.562748 5.185084 4.589848 4.430102 4.751009 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329309 0.0729428 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5976615042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5552115524 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000009 0.000019 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2207 1118. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.88D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000000051 0.000000360 2 9 0.000000181 0.000000782 0.000000711 3 9 -0.000000103 0.000000818 0.000000108 4 8 0.000000007 0.000000399 -0.000001045 5 7 -0.000000556 -0.000000370 0.000000467 6 7 0.000000751 -0.000000339 0.000000573 7 7 0.000000539 -0.000001236 0.000000575 8 7 -0.000000291 0.000000031 0.000001209 9 7 0.000000442 -0.000002230 -0.000000449 10 6 0.000000080 0.000000470 0.000000477 11 6 0.000000659 0.000000690 0.000000368 12 6 0.000001113 0.000000180 0.000000427 13 6 0.000000008 -0.000000066 0.000000594 14 6 -0.000000095 0.000000710 -0.000000953 15 6 -0.000000133 0.000000307 -0.000000173 16 6 0.000001113 0.000000093 -0.000000862 17 6 0.000000559 -0.000000388 0.000001033 18 6 0.000000183 -0.000000302 -0.000001300 19 6 -0.000000722 -0.000000940 -0.000001772 20 6 -0.000000498 -0.000000649 -0.000000096 21 6 0.000000109 -0.000000872 -0.000001531 22 6 -0.000000670 -0.000001033 -0.000000359 23 6 0.000000279 -0.000001799 -0.000000759 24 6 -0.000000089 -0.000000946 -0.000001460 25 6 -0.000000903 -0.000000197 0.000000247 26 6 0.000000068 0.000001014 0.000000262 27 6 -0.000000308 0.000000571 0.000000259 28 6 -0.000000088 0.000000915 -0.000000273 29 6 -0.000000309 0.000001379 0.000000905 30 6 0.000000085 0.000001041 0.000000182 31 6 -0.000000245 0.000000886 0.000000596 32 1 0.000000485 -0.000000889 0.000000707 33 1 0.000000043 0.000000410 0.000001043 34 1 -0.000000306 -0.000000530 0.000000504 35 1 0.000000112 0.000000823 0.000000223 36 1 -0.000000091 -0.000000302 -0.000000513 37 1 0.000000174 -0.000001062 -0.000000221 38 1 0.000000062 -0.000001504 -0.000000705 39 1 -0.000000435 -0.000001082 -0.000000743 40 1 -0.000000215 -0.000000593 -0.000000741 41 1 -0.000000054 0.000000211 0.000000018 42 1 0.000000067 0.000001293 0.000000470 43 1 0.000000273 0.000001283 0.000000871 44 1 0.000000356 0.000000471 0.000000525 45 1 -0.000000130 0.000000090 0.000000671 46 1 -0.000000343 0.000000440 -0.000000299 47 1 -0.000000462 0.000000823 -0.000000130 48 1 -0.000000346 0.000001250 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002230 RMS 0.000000695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000246 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= 5.78D-11 DEPred=-2.36D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00212 0.00362 0.00458 0.00504 0.00759 Eigenvalues --- 0.00833 0.00853 0.01008 0.01440 0.01624 Eigenvalues --- 0.01656 0.01778 0.01832 0.01921 0.01970 Eigenvalues --- 0.02046 0.02084 0.02146 0.02164 0.02178 Eigenvalues --- 0.02192 0.02221 0.02251 0.02262 0.02298 Eigenvalues --- 0.02377 0.02445 0.02579 0.02739 0.02848 Eigenvalues --- 0.02980 0.03357 0.04041 0.04416 0.04737 Eigenvalues --- 0.04982 0.05091 0.05270 0.05497 0.05598 Eigenvalues --- 0.05621 0.05720 0.06561 0.07067 0.07313 Eigenvalues --- 0.07691 0.08290 0.08823 0.08994 0.11919 Eigenvalues --- 0.12464 0.13093 0.13600 0.14093 0.14778 Eigenvalues --- 0.15146 0.15219 0.15413 0.15726 0.15776 Eigenvalues --- 0.15861 0.15929 0.15988 0.16139 0.16317 Eigenvalues --- 0.17455 0.18483 0.18939 0.19545 0.20016 Eigenvalues --- 0.20250 0.21252 0.21700 0.22361 0.22535 Eigenvalues --- 0.22699 0.22935 0.23270 0.23721 0.24392 Eigenvalues --- 0.24593 0.24865 0.25888 0.27038 0.27492 Eigenvalues --- 0.27665 0.28894 0.30102 0.30435 0.31159 Eigenvalues --- 0.31407 0.32129 0.32727 0.33637 0.34077 Eigenvalues --- 0.34439 0.34538 0.34675 0.34918 0.35197 Eigenvalues --- 0.35498 0.35520 0.35574 0.35622 0.35691 Eigenvalues --- 0.35864 0.36181 0.36402 0.36456 0.36998 Eigenvalues --- 0.38155 0.38995 0.39422 0.39700 0.41598 Eigenvalues --- 0.41764 0.42506 0.43288 0.44237 0.45291 Eigenvalues --- 0.45631 0.46800 0.46853 0.47720 0.47934 Eigenvalues --- 0.48115 0.48723 0.49528 0.49992 0.51103 Eigenvalues --- 0.51533 0.53526 0.54470 0.55585 0.59718 Eigenvalues --- 0.62784 0.66467 1.27268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 145 144 143 142 141 RFO step: Lambda=-3.60490493D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21759 0.70069 0.00879 0.00011 0.07281 Iteration 1 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-7.552025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988499 7.925182 6.666758 2 9 0 -2.032093 10.800155 2.837372 3 9 0 2.387643 9.510132 -0.021460 4 8 0 1.075918 8.398698 4.442612 5 7 0 1.120320 11.153825 5.092951 6 7 0 2.125775 10.890955 5.957521 7 7 0 2.739722 12.499707 4.489658 8 7 0 -0.505158 7.357798 6.483469 9 7 0 3.779312 4.284764 11.994620 10 6 0 3.068356 11.722577 5.555575 11 6 0 1.508203 12.107775 4.225955 12 6 0 -0.107262 10.392681 5.135208 13 6 0 -0.066056 9.168021 4.179965 14 6 0 -1.360493 8.308928 4.362930 15 6 0 -1.357667 7.090938 3.428099 16 6 0 -1.491112 7.853084 5.792523 17 6 0 -2.205357 7.240727 8.035382 18 6 0 -0.886385 7.012517 7.763410 19 6 0 2.993010 4.749995 11.280894 20 6 0 0.113073 6.438020 8.683201 21 6 0 -0.104022 6.415775 10.065688 22 6 0 0.834638 5.860882 10.920554 23 6 0 2.016608 5.324454 10.398235 24 6 0 2.249138 5.351200 9.019381 25 6 0 1.301611 5.904900 8.172551 26 6 0 0.048616 9.657474 2.738918 27 6 0 1.174554 9.344556 1.979865 28 6 0 1.292229 9.826362 0.686057 29 6 0 0.322376 10.622762 0.099412 30 6 0 -0.806473 10.941928 0.845698 31 6 0 -0.921983 10.458225 2.137356 32 1 0 4.026161 11.775234 6.052872 33 1 0 0.868654 12.478509 3.437731 34 1 0 0.945602 7.984823 5.312582 35 1 0 -2.220455 8.939502 4.125039 36 1 0 -2.753206 7.027947 8.941058 37 1 0 -1.004608 6.851824 10.484434 38 1 0 0.662300 5.848880 11.990680 39 1 0 3.167244 4.937573 8.618013 40 1 0 1.476112 5.923193 7.103258 41 1 0 1.956081 8.733258 2.410517 42 1 0 0.450906 10.982978 -0.913994 43 1 0 -1.596986 11.561104 0.438675 44 1 0 -0.943555 11.046100 4.882728 45 1 0 -0.223661 10.055663 6.165873 46 1 0 -0.469835 6.482156 3.610084 47 1 0 -2.246576 6.478261 3.596306 48 1 0 -1.352079 7.411002 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657309 4.243055 4.783706 0.000000 5 N 5.457417 3.892355 5.519514 2.831190 0.000000 6 N 5.954379 5.199177 6.141943 3.099757 1.351858 7 N 7.647127 5.328108 5.423256 4.425915 2.190393 8 N 2.553919 5.241696 7.437401 2.783590 4.357240 9 N 9.351044 12.652191 13.176775 9.014745 10.093923 10 C 7.234669 5.852697 6.038344 4.031956 2.081428 11 C 6.608474 4.021409 5.055858 3.740462 1.346163 12 C 4.090932 3.025072 5.796091 2.419829 1.445020 13 C 4.033542 2.886472 4.877464 1.401765 2.486856 14 C 2.846978 2.997430 5.891884 2.439366 3.844582 15 C 3.720818 3.816031 5.637314 2.943095 5.041746 16 C 1.735411 4.208420 7.182823 2.951203 4.266600 17 C 1.718988 6.302290 9.547699 5.001566 5.918646 18 C 2.540568 6.318599 8.806903 4.098760 5.320588 19 C 8.194541 11.539027 12.278786 7.984383 9.099815 20 C 3.987160 7.602873 9.506980 4.770108 6.011926 21 C 4.706511 8.671148 10.841310 6.078095 6.976837 22 C 6.080501 9.897090 11.638580 6.961499 7.877679 23 C 6.763046 10.175555 11.235106 6.767963 7.932902 24 C 6.292302 9.286403 9.952523 5.622323 7.096587 25 C 4.975338 7.971275 9.017704 4.492484 6.088351 26 C 5.258596 2.375871 3.621111 2.354238 2.988158 27 C 6.427488 3.624454 2.346125 2.639981 3.601070 28 C 7.596572 4.077689 1.341832 4.024515 4.605695 29 C 7.833828 3.615441 2.349018 4.937375 5.084700 30 C 6.909901 2.342863 3.606159 4.790533 4.668682 31 C 5.585900 1.356201 4.063618 3.680688 3.659291 32 H 8.025285 6.927673 6.686774 4.764228 3.122740 33 H 6.785059 3.404649 4.804643 4.206851 2.134918 34 H 4.161070 4.787424 5.732195 0.972174 3.181405 35 H 2.842371 2.270594 6.225242 3.355502 4.123210 36 H 2.456182 7.211417 10.626208 6.064418 6.843610 37 H 4.434249 8.667329 11.355517 6.574574 7.217383 38 H 6.781114 10.749787 12.675689 7.977844 8.713834 39 H 7.115222 9.737493 9.805945 5.812659 7.433556 40 H 4.912356 7.368177 8.028613 3.656134 5.614929 41 H 6.573998 4.512184 2.589265 2.239648 3.708517 42 H 8.868338 4.502383 2.591688 5.980165 6.046544 43 H 7.344743 2.553842 4.505050 5.759924 5.404805 44 H 4.135782 2.329997 6.124308 3.358677 2.077349 45 H 3.526211 3.860520 6.737923 2.721041 2.040443 46 H 4.215359 4.656485 5.524666 2.599152 5.152862 47 H 3.474436 4.393262 6.614867 3.929794 5.952885 48 H 4.613725 3.486338 4.916999 3.333114 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436399 6.398731 0.000000 9 N 9.100688 11.175441 7.627124 0.000000 10 C 1.319702 1.359452 5.716842 9.863459 0.000000 11 C 2.204624 1.319010 5.631365 11.256536 2.085748 12 C 2.431240 3.600223 3.344644 9.973146 3.468412 13 C 3.306408 4.366742 2.962406 9.985083 4.271136 14 C 4.622083 5.864337 2.476475 10.042618 5.717526 15 C 5.742166 6.868062 3.183279 10.375377 6.750401 16 C 4.726284 6.417828 1.301853 8.886861 5.984804 17 C 6.033273 8.042564 2.304955 7.760770 7.351767 18 C 5.232268 7.346792 1.379421 6.863855 6.534461 19 C 8.173236 10.307428 6.484836 1.159361 9.022298 20 C 5.595439 7.824904 2.463133 5.389185 6.814858 21 C 6.471188 8.728873 3.725670 4.831384 7.652925 22 C 7.183340 9.437148 4.870682 3.508400 8.254210 23 C 7.121643 9.323005 5.081258 2.595482 8.092806 24 C 6.330806 8.477041 4.247757 3.511519 7.298186 25 C 5.517821 7.689170 2.868506 4.834465 6.619314 26 C 4.024359 4.287823 4.429089 11.333672 4.617037 27 C 4.372404 4.324788 5.201066 11.518749 4.693311 28 C 5.442104 4.869229 6.552435 12.836608 5.519281 29 C 6.135276 5.351705 7.218101 13.914618 6.206425 30 C 5.893336 5.317953 6.687394 13.771192 6.148712 31 C 4.906093 4.807188 5.354913 12.545097 5.404222 32 H 2.098215 2.150214 6.342871 9.564123 1.080494 33 H 3.232649 2.146600 6.114373 12.199579 3.145692 34 H 3.202243 4.927499 1.966937 8.146777 4.305338 35 H 5.104495 6.116483 3.317562 10.935908 6.145198 36 H 6.901361 8.940211 3.346979 7.715121 8.209241 37 H 6.826919 9.047426 4.063641 5.635278 8.037843 38 H 7.997706 10.237896 5.828308 3.487441 9.038806 39 H 6.603456 8.626236 4.888794 3.493174 7.444769 40 H 5.139400 7.188751 2.523422 5.649302 6.209945 41 H 4.155200 4.372992 4.953637 10.722327 4.479349 42 H 7.073285 6.061238 8.293277 14.919004 7.018074 43 H 6.690718 6.008200 7.443077 14.676156 6.926337 44 H 3.255770 3.979196 4.044519 10.890370 4.123806 45 H 2.502194 4.191024 2.731041 9.126958 3.740112 46 H 5.628958 6.876469 3.004054 9.653198 6.615568 47 H 6.645650 7.868866 3.484513 10.566666 7.719462 48 H 6.080906 6.860949 4.186627 11.334614 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832533 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965916 2.521941 1.506184 2.487805 17 C 7.210439 4.769469 4.811997 3.916855 4.687011 18 C 6.649007 4.352010 4.261480 3.669976 4.361557 19 C 10.301152 8.900620 8.905056 8.914999 9.277650 20 C 7.345717 5.317532 5.269167 4.933197 5.495951 21 C 8.312678 6.334464 6.497541 6.138746 6.788598 22 C 9.181232 7.409090 7.562008 7.335800 7.902919 23 C 9.185257 7.609021 7.601143 7.532383 7.942858 24 C 8.317285 6.786454 6.583935 6.592430 6.877366 25 C 7.354859 5.599156 5.334718 5.232529 5.566711 26 C 3.216465 2.511381 1.526214 2.538027 3.006611 27 C 3.576537 3.563399 2.531940 3.630150 3.686234 28 C 4.216914 4.698323 3.806015 4.781103 4.692898 29 C 4.543105 5.059325 4.349490 5.134537 5.135804 30 C 4.259467 4.380693 3.848675 4.428380 4.669340 31 C 3.604035 3.107280 2.563102 3.124893 3.632418 32 H 3.128629 4.454070 5.201113 6.624743 7.603793 33 H 1.080631 2.860859 3.519080 4.817727 5.829453 34 H 4.300699 2.633964 1.925157 2.514947 3.107307 35 H 4.893979 2.756403 2.167181 1.092588 2.155763 36 H 8.136121 5.727735 5.871005 4.953767 5.687197 37 H 8.550310 6.477431 6.781738 6.302587 7.069206 38 H 10.009010 8.260500 8.517891 8.265960 8.884862 39 H 8.570553 7.253311 6.931608 7.069100 7.214361 40 H 6.821213 5.133869 4.631720 4.609496 4.785470 41 H 3.857949 3.799344 2.721948 3.871904 3.835833 42 H 5.366760 6.103511 5.432287 6.186893 6.105136 43 H 4.927934 5.063784 4.697642 5.102191 5.382965 44 H 2.751295 1.090912 2.188850 2.817116 4.234471 45 H 3.312672 1.090596 2.180958 2.755735 4.191774 46 H 5.994958 4.213036 2.775189 2.167290 1.091779 47 H 6.796047 4.718853 3.511429 2.173522 1.092623 48 H 5.799537 4.243882 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454075 2.420639 23 C 6.317488 5.203860 4.268398 1.436124 2.793710 24 C 5.537284 4.937722 3.764166 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722423 1.399143 26 C 3.866664 6.242883 5.754611 10.281933 6.760439 27 C 4.885348 7.247012 6.567745 10.532137 7.383049 28 C 6.141402 8.539977 7.921680 11.870667 8.765021 29 C 6.585694 8.989284 8.557560 12.909191 9.551822 30 C 5.872033 8.206542 7.956218 12.714929 9.086100 31 C 4.524480 6.840034 6.597474 11.468014 7.751225 32 H 6.774315 7.957633 7.052838 8.817800 7.121569 33 H 5.701587 7.617237 7.188096 11.214188 8.035755 34 H 2.487022 4.230351 3.210625 7.090609 3.800891 35 H 2.119610 4.263431 4.327904 9.794817 5.699088 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822161 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672743 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774510 4.019697 2.683993 4.596740 2.149219 41 H 4.908748 7.154322 6.300319 9.778813 6.929023 42 H 7.651473 10.057411 9.635884 13.929381 10.624355 43 H 6.513394 8.760464 8.651378 13.601947 9.856089 44 H 3.364951 5.100219 4.956954 9.801735 6.065844 45 H 2.568497 3.917404 3.500296 8.041177 4.420144 46 H 2.772272 4.813599 4.207721 8.592613 5.106687 47 H 2.698932 4.504270 4.415915 9.460077 5.607679 48 H 3.440136 5.718224 5.414468 10.252805 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013331 9.053790 9.017382 7.926570 6.721322 27 C 8.694427 9.601430 9.366922 8.164338 7.084966 28 C 10.077654 10.985416 10.729320 9.507211 8.451364 29 C 10.826228 11.833640 11.705052 10.538863 9.401739 30 C 10.295034 11.402325 11.435767 10.363499 9.137748 31 C 8.936942 10.068062 10.160367 9.137833 7.880401 32 H 7.866696 8.298176 8.033246 7.295629 6.810068 33 H 9.035079 9.989334 10.047234 9.157461 8.112848 34 H 5.114259 5.997732 5.838534 4.730279 3.554187 35 H 6.792628 8.061669 8.388936 7.537092 6.164098 36 H 2.942402 4.260642 5.270330 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143893 1.083593 41 H 8.259322 9.051459 8.684885 7.429756 6.452052 42 H 11.904651 12.901149 12.745071 11.559520 10.443940 43 H 11.017383 12.176827 12.294173 11.268722 10.010362 44 H 7.000557 8.154986 8.480602 7.728977 6.503510 45 H 5.335884 6.428311 6.731718 6.032348 4.856135 46 H 6.466301 7.451886 7.321316 6.158926 4.928220 47 H 6.815229 7.969921 8.110009 7.133825 5.818968 48 H 7.846042 8.947722 8.940570 7.825805 6.543752 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593573 5.534369 6.330497 7.105624 7.152860 33 H 3.019775 3.469958 3.845128 3.858315 3.447575 34 H 3.197826 3.606702 4.991608 5.875736 5.636248 35 H 2.754178 4.036326 4.995205 5.050250 4.094281 36 H 7.295968 8.321790 9.609460 10.027791 9.200210 37 H 8.305056 9.126344 10.494357 11.127872 10.472509 38 H 10.023827 10.615959 12.000487 12.818259 12.341275 39 H 8.158864 8.213241 9.504308 10.629262 10.594885 40 H 5.918619 6.168129 7.513256 8.512985 8.339961 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975960 4.909027 4.966076 4.040700 45 H 3.460738 4.470273 5.690245 6.117328 5.424887 46 H 3.333221 3.681707 4.778966 5.486076 5.257825 47 H 4.013778 4.746858 5.674723 6.000390 5.437285 48 H 2.671092 3.207121 3.963392 4.282216 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445922 0.000000 33 H 2.996482 4.159736 0.000000 34 H 4.437078 4.940150 4.869723 0.000000 35 H 2.818410 7.125877 4.747585 3.513629 0.000000 36 H 7.836488 8.765738 8.550620 5.269026 5.208829 37 H 9.093221 8.317893 9.210033 5.642256 6.802836 38 H 10.992908 9.038518 10.823470 7.017087 8.929195 39 H 9.444485 7.353319 9.433162 5.014708 8.076481 40 H 7.139857 6.469346 7.535068 2.781776 5.624278 41 H 3.366510 5.177412 4.032936 3.162784 4.519466 42 H 3.386875 7.870663 4.620459 6.928485 6.058368 43 H 2.134826 7.948889 3.989405 6.558163 4.566267 44 H 2.807692 5.157417 2.724686 3.622860 2.577270 45 H 4.108365 4.585921 3.808686 2.526591 3.065616 46 H 4.264094 7.361920 6.146341 2.675812 3.060784 47 H 4.441081 8.569706 6.762602 3.924963 2.517528 48 H 3.087274 7.838015 5.632244 3.766523 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286952 4.955022 4.298851 0.000000 40 H 4.741848 4.295193 4.955271 2.475047 0.000000 41 H 8.230032 8.803045 10.088262 7.376119 5.490778 42 H 11.091918 12.211024 13.890078 11.609676 9.535659 43 H 9.704477 11.110603 13.083681 11.552948 9.254546 44 H 5.990862 6.998199 8.950578 8.256218 6.085205 45 H 4.823621 5.433639 7.239498 6.611057 4.565657 46 H 5.825029 6.905022 8.480399 6.379140 4.037501 47 H 5.396777 7.009161 8.906357 7.543256 5.144435 48 H 6.716267 8.127397 9.939374 8.087536 5.699653 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962423 4.521262 0.000000 45 H 4.539023 7.172131 6.078912 1.773605 0.000000 46 H 3.520154 6.447670 6.092948 4.761683 4.400297 47 H 4.914614 6.921827 6.018961 4.921169 4.846923 48 H 3.562724 5.185060 4.589839 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985480158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5560980717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000007 -0.000015 0.000017 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3586 3391. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000020 0.000000188 0.000000026 2 9 0.000000099 0.000000870 0.000000655 3 9 -0.000000233 0.000000892 0.000000114 4 8 -0.000000130 0.000000165 -0.000000131 5 7 0.000000258 -0.000000051 0.000000454 6 7 0.000000418 -0.000000423 0.000000423 7 7 0.000000343 -0.000000256 0.000000542 8 7 -0.000000175 -0.000000133 -0.000000147 9 7 -0.000000205 -0.000001897 -0.000001039 10 6 0.000000342 -0.000000310 0.000000651 11 6 0.000000561 0.000000307 0.000000711 12 6 0.000000265 0.000000031 0.000000469 13 6 0.000000085 0.000000362 0.000000168 14 6 -0.000000131 0.000000485 0.000000076 15 6 -0.000000253 0.000000598 -0.000000236 16 6 0.000000036 0.000000206 -0.000000016 17 6 0.000000045 -0.000000161 -0.000000062 18 6 -0.000000042 -0.000000392 -0.000000345 19 6 -0.000000100 -0.000001555 -0.000001075 20 6 -0.000000054 -0.000000688 -0.000000489 21 6 -0.000000005 -0.000000967 -0.000000503 22 6 -0.000000025 -0.000001197 -0.000000566 23 6 -0.000000191 -0.000001300 -0.000000767 24 6 -0.000000245 -0.000001039 -0.000000866 25 6 -0.000000244 -0.000000647 -0.000000517 26 6 0.000000041 0.000000613 0.000000282 27 6 -0.000000140 0.000000653 0.000000141 28 6 -0.000000035 0.000000910 0.000000213 29 6 -0.000000036 0.000001159 0.000000494 30 6 0.000000050 0.000001144 0.000000490 31 6 0.000000068 0.000000844 0.000000528 32 1 0.000000466 -0.000000651 0.000000478 33 1 0.000000407 0.000000349 0.000000865 34 1 -0.000000060 -0.000000092 -0.000000080 35 1 -0.000000015 0.000000656 0.000000219 36 1 -0.000000005 -0.000000310 -0.000000137 37 1 0.000000064 -0.000000874 -0.000000271 38 1 0.000000044 -0.000001448 -0.000000612 39 1 -0.000000334 -0.000001061 -0.000000892 40 1 -0.000000271 -0.000000519 -0.000000586 41 1 -0.000000149 0.000000436 -0.000000051 42 1 -0.000000030 0.000001351 0.000000521 43 1 0.000000115 0.000001321 0.000000760 44 1 0.000000300 0.000000343 0.000000592 45 1 0.000000251 -0.000000079 0.000000326 46 1 -0.000000391 0.000000504 -0.000000396 47 1 -0.000000400 0.000000741 -0.000000272 48 1 -0.000000338 0.000000922 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000186 RMS 0.000000039 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 128 129 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 DE= -1.07D-10 DEPred=-7.55D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00027 0.00129 0.00210 0.00248 Eigenvalues --- 0.00365 0.00650 0.00984 0.01211 0.01374 Eigenvalues --- 0.01480 0.01641 0.01676 0.01775 0.01791 Eigenvalues --- 0.01891 0.01959 0.02026 0.02093 0.02143 Eigenvalues --- 0.02158 0.02182 0.02210 0.02220 0.02259 Eigenvalues --- 0.02271 0.02352 0.02404 0.02422 0.02698 Eigenvalues --- 0.02774 0.03036 0.03532 0.03868 0.04130 Eigenvalues --- 0.04426 0.04777 0.04959 0.05227 0.05299 Eigenvalues --- 0.05531 0.05573 0.05744 0.06163 0.06497 Eigenvalues --- 0.07000 0.07720 0.08273 0.09044 0.10724 Eigenvalues --- 0.11497 0.12293 0.12719 0.13443 0.14453 Eigenvalues --- 0.14683 0.14738 0.15012 0.15437 0.15610 Eigenvalues --- 0.15735 0.15790 0.15883 0.16033 0.16271 Eigenvalues --- 0.16983 0.17131 0.17544 0.18774 0.19381 Eigenvalues --- 0.19982 0.20311 0.21341 0.21981 0.22291 Eigenvalues --- 0.22423 0.22907 0.23325 0.23650 0.23973 Eigenvalues --- 0.24641 0.24843 0.25218 0.25697 0.25893 Eigenvalues --- 0.26792 0.27167 0.27681 0.29162 0.30294 Eigenvalues --- 0.30523 0.31535 0.32169 0.32538 0.33972 Eigenvalues --- 0.34105 0.34325 0.34578 0.34631 0.34919 Eigenvalues --- 0.35047 0.35395 0.35428 0.35493 0.35601 Eigenvalues --- 0.35660 0.35817 0.36330 0.36490 0.36792 Eigenvalues --- 0.37533 0.37795 0.38964 0.39848 0.41113 Eigenvalues --- 0.41809 0.42638 0.43540 0.43998 0.45311 Eigenvalues --- 0.45923 0.46287 0.46602 0.47328 0.47691 Eigenvalues --- 0.48149 0.48574 0.48784 0.49707 0.50140 Eigenvalues --- 0.51827 0.52643 0.53879 0.54838 0.59257 Eigenvalues --- 0.62461 0.63825 1.27035 Eigenvalue 1 is 2.87D-09 Eigenvector: D61 D60 D58 D55 D62 1 -0.24831 -0.24010 -0.23797 -0.23585 -0.23399 D57 D54 D59 D75 D56 1 -0.22977 -0.22765 -0.22365 0.22164 -0.22153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 146 145 144 143 142 RFO step: Lambda=-1.45130533D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.38289 0.06344 -0.45534 0.01024 -0.00123 Iteration 1 RMS(Cart)= 0.00006568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73068 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86723 0.00000 0.00000 0.00001 0.00001 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95485 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00001 0.00001 1.85572 A18 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92853 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91802 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13260 D108 -0.00183 0.00000 0.00000 0.00001 0.00001 -0.00182 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 -0.00001 -0.00001 -3.13054 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14132 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00123 D121 3.13231 0.00000 0.00000 -0.00001 -0.00001 3.13230 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.082290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988490 7.925227 6.666792 2 9 0 -2.032080 10.800114 2.837333 3 9 0 2.387752 9.510143 -0.021373 4 8 0 1.075909 8.398697 4.442668 5 7 0 1.120272 11.153870 5.092922 6 7 0 2.125771 10.891002 5.957442 7 7 0 2.739631 12.499787 4.489585 8 7 0 -0.505160 7.357807 6.483487 9 7 0 3.779309 4.284698 11.994592 10 6 0 3.068320 11.722651 5.555480 11 6 0 1.508101 12.107848 4.225935 12 6 0 -0.107286 10.392697 5.135201 13 6 0 -0.066057 9.168019 4.179984 14 6 0 -1.360499 8.308939 4.362949 15 6 0 -1.357693 7.090949 3.428117 16 6 0 -1.491110 7.853100 5.792543 17 6 0 -2.205358 7.240749 8.035409 18 6 0 -0.886388 7.012522 7.763429 19 6 0 2.993024 4.749930 11.280848 20 6 0 0.113069 6.438001 8.683210 21 6 0 -0.103991 6.415781 10.065702 22 6 0 0.834676 5.860872 10.920550 23 6 0 2.016614 5.324399 10.398206 24 6 0 2.249107 5.351113 9.019346 25 6 0 1.301576 5.904836 8.172536 26 6 0 0.048642 9.657457 2.738934 27 6 0 1.174606 9.344557 1.979915 28 6 0 1.292312 9.826359 0.686109 29 6 0 0.322459 10.622734 0.099431 30 6 0 -0.806418 10.941883 0.845682 31 6 0 -0.921952 10.458190 2.137342 32 1 0 4.026144 11.775307 6.052736 33 1 0 0.868505 12.478596 3.437755 34 1 0 0.945582 7.984838 5.312646 35 1 0 -2.220453 8.939523 4.125066 36 1 0 -2.753204 7.027978 8.941088 37 1 0 -1.004550 6.851871 10.484467 38 1 0 0.662371 5.848894 11.990681 39 1 0 3.167189 4.937450 8.617962 40 1 0 1.476049 5.923114 7.103237 41 1 0 1.956129 8.733270 2.410590 42 1 0 0.451011 10.982942 -0.913977 43 1 0 -1.596932 11.561042 0.438635 44 1 0 -0.943595 11.046092 4.882702 45 1 0 -0.223687 10.055704 6.165873 46 1 0 -0.469851 6.482171 3.610072 47 1 0 -2.246593 6.478267 3.596353 48 1 0 -1.352142 7.411019 2.383764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726254 5.419515 0.000000 4 O 4.657278 4.243053 4.783713 0.000000 5 N 5.457393 3.892319 5.519453 2.831214 0.000000 6 N 5.954382 5.199141 6.141794 3.099731 1.351859 7 N 7.647104 5.328044 5.423148 4.425958 2.190395 8 N 2.553918 5.241698 7.437385 2.783553 4.357269 9 N 9.351043 12.652205 13.176689 9.014706 10.094011 10 C 7.234666 5.852647 6.038184 4.031962 2.081432 11 C 6.608437 4.021352 5.055838 3.740530 1.346162 12 C 4.090907 3.025065 5.796065 2.419831 1.445016 13 C 4.033530 2.886467 4.877462 1.401764 2.486852 14 C 2.846978 2.997412 5.891907 2.439363 3.844570 15 C 3.720825 3.815983 5.637362 2.943117 5.041747 16 C 1.735414 4.208421 7.182826 2.951174 4.266600 17 C 1.718988 6.302309 9.547699 5.001534 5.918662 18 C 2.540567 6.318615 8.806887 4.098725 5.320626 19 C 8.194543 11.539035 12.278688 7.984330 9.099894 20 C 3.987161 7.602892 9.506946 4.770072 6.011992 21 C 4.706522 8.671172 10.841262 6.078045 6.976879 22 C 6.080511 9.897111 11.638510 6.961444 7.877731 23 C 6.763048 10.175567 11.235027 6.767914 7.932981 24 C 6.292296 9.286412 9.952454 5.622289 7.096693 25 C 4.975331 7.971286 9.017659 4.492459 6.088453 26 C 5.258599 2.375869 3.621110 2.354243 2.988127 27 C 6.427494 3.624451 2.346124 2.639989 3.601025 28 C 7.596587 4.077688 1.341833 4.024523 4.605636 29 C 7.833848 3.615443 2.349019 4.937382 5.084641 30 C 6.909919 2.342866 3.606160 4.790538 4.668632 31 C 5.585911 1.356202 4.063618 3.680691 3.659249 32 H 8.025290 6.927619 6.686561 4.764211 3.122742 33 H 6.785003 3.404585 4.804727 4.206951 2.134916 34 H 4.161033 4.787424 5.732205 0.972176 3.181439 35 H 2.842367 2.270581 6.225281 3.355497 4.123168 36 H 2.456183 7.211439 10.626208 6.064385 6.843624 37 H 4.434270 8.667358 11.355474 6.574519 7.217397 38 H 6.781131 10.749810 12.675612 7.977782 8.713869 39 H 7.115213 9.737499 9.805873 5.812638 7.433683 40 H 4.912337 7.368177 8.028577 3.656125 5.615047 41 H 6.573998 4.512179 2.589262 2.239658 3.708485 42 H 8.868362 4.502387 2.591688 5.980173 6.046483 43 H 7.344762 2.553844 4.505053 5.759929 5.404755 44 H 4.135744 2.329987 6.124293 3.358679 2.077344 45 H 3.526186 3.860519 6.737898 2.721039 2.040446 46 H 4.215387 4.656427 5.524663 2.599166 5.152873 47 H 3.474435 4.393231 6.614936 3.929799 5.952878 48 H 4.613716 3.486260 4.917095 3.333170 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262656 0.000000 8 N 4.436438 6.398770 0.000000 9 N 9.100804 11.175587 7.627120 0.000000 10 C 1.319701 1.359452 5.716888 9.863611 0.000000 11 C 2.204619 1.319012 5.631398 11.256647 2.085749 12 C 2.431241 3.600219 3.344657 9.973191 3.468412 13 C 3.306377 4.366739 2.962398 9.985077 4.271118 14 C 4.622070 5.864325 2.476476 10.042615 5.717516 15 C 5.742161 6.868064 3.183286 10.375372 6.750402 16 C 4.726296 6.417832 1.301851 8.886857 5.984816 17 C 6.033322 8.042590 2.304960 7.760773 7.351814 18 C 5.232332 7.346846 1.379424 6.863854 6.534529 19 C 8.173343 10.307557 6.484827 1.159361 9.022435 20 C 5.595534 7.824996 2.463135 5.389182 6.814964 21 C 6.471263 8.728940 3.725670 4.831372 7.653008 22 C 7.183424 9.437232 4.870678 3.508384 8.254307 23 C 7.121753 9.323129 5.081251 2.595481 8.092942 24 C 6.330943 8.477197 4.247751 3.511532 7.298354 25 C 5.517952 7.689311 2.868503 4.834472 6.619467 26 C 4.024287 4.287778 4.429081 11.333650 4.616970 27 C 4.372290 4.324722 5.201052 11.518698 4.693202 28 C 5.441972 4.869125 6.552422 12.836548 5.519140 29 C 6.135161 5.351589 7.218093 13.914575 6.206291 30 C 5.893251 5.317853 6.687391 13.771173 6.148609 31 C 4.906027 4.807115 5.354910 12.545089 5.404147 32 H 2.098213 2.150216 6.342915 9.564299 1.080492 33 H 3.232645 2.146604 6.114402 12.199681 3.145695 34 H 3.202248 4.927555 1.966898 8.146745 4.305372 35 H 5.104461 6.116435 3.317560 10.935903 6.145160 36 H 6.901413 8.940235 3.346983 7.715128 8.209289 37 H 6.826964 9.047455 4.063644 5.635261 8.037890 38 H 7.997773 10.237959 5.828305 3.487410 9.038884 39 H 6.603613 8.626426 4.888789 3.493195 7.444966 40 H 5.139543 7.188911 2.523415 5.649316 6.210114 41 H 4.155086 4.372956 4.953618 10.722261 4.479252 42 H 7.073165 6.061112 8.293270 14.918955 7.017931 43 H 6.690642 6.008096 7.443076 14.676147 6.926240 44 H 3.255784 3.979186 4.044525 10.890421 4.123812 45 H 2.502223 4.191030 2.731072 9.127018 3.740134 46 H 5.628959 6.876482 3.004080 9.653208 6.615579 47 H 6.645640 7.868862 3.484497 10.566630 7.719458 48 H 6.080899 6.860951 4.186638 11.334623 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525467 0.000000 13 C 3.335068 1.553696 0.000000 14 C 4.762284 2.551267 1.564313 0.000000 15 C 5.832544 3.921632 2.558877 1.535389 0.000000 16 C 5.436213 2.965910 2.521931 1.506183 2.487808 17 C 7.210446 4.769475 4.811993 3.916858 4.687016 18 C 6.649045 4.352031 4.261478 3.669979 4.361561 19 C 10.301250 8.900658 8.905040 8.914988 9.277633 20 C 7.345787 5.317570 5.269168 4.933200 5.495952 21 C 8.312722 6.334486 6.497532 6.138750 6.788605 22 C 9.181290 7.409116 7.561995 7.335799 7.902919 23 C 9.185352 7.609061 7.601132 7.532376 7.942844 24 C 8.317412 6.786511 6.583933 6.592421 6.877345 25 C 7.354976 5.599214 5.334722 5.232524 5.566695 26 C 3.216459 2.511371 1.526215 2.538032 3.006612 27 C 3.576535 3.563379 2.531939 3.630167 3.686268 28 C 4.216886 4.698300 3.806014 4.781121 4.692931 29 C 4.543056 5.059306 4.349490 5.134548 5.135813 30 C 4.259412 4.380681 3.848675 4.428382 4.669322 31 C 3.603991 3.107270 2.563101 3.124889 3.632394 32 H 3.128630 4.454069 5.201082 6.624727 7.603785 33 H 1.080632 2.860850 3.519123 4.817726 5.829476 34 H 4.300765 2.633970 1.925163 2.514950 3.107341 35 H 4.893932 2.756367 2.167175 1.092587 2.155765 36 H 8.136121 5.727739 5.871001 4.953771 5.687202 37 H 8.550317 6.477436 6.781726 6.302596 7.069225 38 H 10.009048 8.260516 8.517874 8.265961 8.884867 39 H 8.570711 7.253380 6.931611 7.069089 7.214333 40 H 6.821351 5.133935 4.631728 4.609484 4.785440 41 H 3.857977 3.799326 2.721947 3.871922 3.835883 42 H 5.366708 6.103493 5.432287 6.186906 6.105145 43 H 4.927867 5.063774 4.697641 5.102188 5.382934 44 H 2.751269 1.090914 2.188845 2.817083 4.234436 45 H 3.312664 1.090596 2.180960 2.755733 4.191784 46 H 5.994983 4.213037 2.775181 2.167292 1.091779 47 H 6.796049 4.718840 3.511429 2.173520 1.092623 48 H 5.799551 4.243875 2.822671 2.173362 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432195 0.000000 18 C 2.226354 1.365922 0.000000 19 C 7.736834 6.615151 5.704506 0.000000 20 C 3.596088 2.537548 1.474783 4.229828 0.000000 21 C 4.716977 3.036182 2.503738 3.720637 1.399605 22 C 5.972831 4.412471 3.775681 2.454073 2.420637 23 C 6.317482 5.203868 4.268398 1.436123 2.793708 24 C 5.537275 4.937723 3.764164 2.455448 2.420118 25 C 4.154419 3.755270 2.486267 3.722419 1.399143 26 C 3.866662 6.242887 5.754608 10.281901 6.760434 27 C 4.885347 7.247011 6.567733 10.532074 7.383027 28 C 6.141405 8.539981 7.921671 11.870595 8.764999 29 C 6.585700 8.989296 8.557559 12.909138 9.551812 30 C 5.872037 8.206559 7.956224 12.714902 9.086103 31 C 4.524481 6.840048 6.597481 11.467997 7.751231 32 H 6.774327 7.957690 7.052912 8.817960 7.121685 33 H 5.701581 7.617224 7.188121 11.214275 8.035812 34 H 2.486992 4.230311 3.210585 7.090563 3.800854 35 H 2.119607 4.263431 4.327904 9.794807 5.699089 36 H 3.490995 1.079658 2.207289 6.609320 2.937703 37 H 4.822172 2.755185 2.728335 4.586172 2.159834 38 H 6.860848 5.079892 4.649983 2.672738 3.404136 39 H 6.179300 5.874420 4.633318 2.675156 3.403463 40 H 3.774493 4.019684 2.683984 4.596738 2.149218 41 H 4.908744 7.154312 6.300299 9.778733 6.928989 42 H 7.651481 10.057426 9.635883 13.929322 10.624344 43 H 6.513399 8.760485 8.651389 13.601931 9.856098 44 H 3.364934 5.100220 4.956970 9.801780 6.065880 45 H 2.568502 3.917417 3.500331 8.041233 4.420200 46 H 2.772291 4.813630 4.207749 8.592611 5.106709 47 H 2.698920 4.504253 4.415893 9.460032 5.607650 48 H 3.440134 5.718222 5.414474 10.252802 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786656 2.423850 1.398578 0.000000 25 C 2.412625 2.787743 2.408690 1.386185 0.000000 26 C 8.013320 9.053770 9.017358 7.926551 6.721313 27 C 8.694394 9.601383 9.366870 8.164296 7.084939 28 C 10.077622 10.985368 10.729263 9.507161 8.451333 29 C 10.826213 11.833610 11.705011 10.538826 9.401717 30 C 10.295037 11.402317 11.435749 10.363480 9.137739 31 C 8.936947 10.068059 10.160357 9.137824 7.880399 32 H 7.866793 8.298291 8.033401 7.295814 6.810232 33 H 9.035107 9.989376 10.047316 9.157578 8.112955 34 H 5.114204 5.997676 5.838490 4.730254 3.554169 35 H 6.792631 8.061669 8.388929 7.537083 6.164092 36 H 2.942426 4.260668 5.270345 5.276469 4.277074 37 H 1.084686 2.134244 3.386450 3.871064 3.400017 38 H 2.148072 1.083980 2.155237 3.405048 3.871684 39 H 3.870663 3.405178 2.154721 1.084020 2.148197 40 H 3.393442 3.871319 3.392269 2.143893 1.083594 41 H 8.259273 9.051395 8.684818 7.429702 6.452016 42 H 11.904635 12.901117 12.745026 11.559478 10.443914 43 H 11.017396 12.176831 12.294164 11.268710 10.010357 44 H 7.000586 8.155021 8.480648 7.729033 6.503562 45 H 5.335919 6.428351 6.731778 6.032428 4.856216 46 H 6.466330 7.451906 7.321318 6.158918 4.928220 47 H 6.815213 7.969897 8.109966 7.133768 5.818916 48 H 7.846053 8.947728 8.940569 7.825800 6.543752 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786107 2.382126 1.390364 0.000000 31 C 1.394683 2.379184 2.721810 2.393474 1.384086 32 H 5.593487 5.534229 6.330317 7.105460 7.152739 33 H 3.019826 3.470043 3.845195 3.858342 3.447564 34 H 3.197835 3.606713 4.991619 5.875746 5.636257 35 H 2.754194 4.036353 4.995239 5.050281 4.094301 36 H 7.295973 8.321788 9.609465 10.027806 9.200230 37 H 8.305047 9.126313 10.494330 11.127863 10.472518 38 H 10.023803 10.615906 12.000433 12.818226 12.341267 39 H 8.158846 8.213199 9.504256 10.629220 10.594862 40 H 5.918611 6.168109 7.513229 8.512961 8.339946 41 H 2.144863 1.081633 2.146935 3.403000 3.867632 42 H 3.906734 3.403308 2.146100 1.083176 2.163149 43 H 3.409241 3.869079 3.379067 2.163225 1.083493 44 H 2.740179 3.975949 4.909014 4.966066 4.040694 45 H 3.460733 4.470257 5.690225 6.117313 5.424880 46 H 3.333190 3.681698 4.778950 5.486038 5.257771 47 H 4.013791 4.746903 5.674776 6.000425 5.437293 48 H 2.671110 3.207198 3.963463 4.282240 3.889796 31 32 33 34 35 31 C 0.000000 32 H 6.445833 0.000000 33 H 2.996473 4.159739 0.000000 34 H 4.437083 4.940167 4.869807 0.000000 35 H 2.818421 7.125837 4.747535 3.513623 0.000000 36 H 7.836504 8.765802 8.550596 5.268984 5.208829 37 H 9.093231 8.317953 9.210023 5.642194 6.802844 38 H 10.992905 9.038614 10.823492 7.017023 8.929197 39 H 9.444473 7.353535 9.433312 5.014701 8.076471 40 H 7.139849 6.469522 7.535199 2.781784 5.624265 41 H 3.366506 5.177275 4.033046 3.162797 4.519491 42 H 3.386878 7.870483 4.620482 6.928496 6.058402 43 H 2.134827 7.948775 3.989361 6.558170 4.566280 44 H 2.807685 5.157426 2.724637 3.622860 2.577209 45 H 4.108361 4.585946 3.808663 2.526593 3.065587 46 H 4.264042 7.361920 6.146381 2.675858 3.060785 47 H 4.441077 8.569696 6.762613 3.924972 2.517539 48 H 3.087238 7.838006 5.632274 3.766584 2.474353 36 37 38 39 40 36 H 0.000000 37 H 2.338979 0.000000 38 H 4.728256 2.460339 0.000000 39 H 6.286953 4.955023 4.298846 0.000000 40 H 4.741836 4.295192 4.955269 2.475051 0.000000 41 H 8.230021 8.802997 10.088190 7.376068 5.490755 42 H 11.091936 12.211016 13.890044 11.609627 9.535632 43 H 9.704501 11.110623 13.083686 11.552930 9.254532 44 H 5.990862 6.998212 8.950607 8.256283 6.085258 45 H 4.823629 5.433649 7.239526 6.611150 4.565748 46 H 5.825062 6.905062 8.480423 6.379121 4.037484 47 H 5.396761 7.009163 8.906342 7.543190 5.144366 48 H 6.716264 8.127413 9.939383 8.087528 5.699645 41 42 43 44 45 41 H 0.000000 42 H 4.287091 0.000000 43 H 4.950671 2.521473 0.000000 44 H 4.457452 5.962415 4.521256 0.000000 45 H 4.539006 7.172117 6.078906 1.773602 0.000000 46 H 3.520168 6.447631 6.092885 4.761658 4.400324 47 H 4.914666 6.921866 6.018957 4.921130 4.846920 48 H 3.562826 5.185084 4.589787 4.430051 4.751012 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773422 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729430 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6004022909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5579522687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000046 0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3134 2914. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 3502 3353. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000694 -0.000000597 -0.000001238 2 9 -0.000000184 0.000000889 -0.000000063 3 9 -0.000000819 0.000001268 0.000000361 4 8 0.000000916 0.000001001 -0.000002035 5 7 0.000004623 0.000002006 0.000002243 6 7 -0.000001096 -0.000002110 0.000003646 7 7 -0.000002356 0.000002656 0.000001953 8 7 -0.000000324 -0.000003152 0.000002796 9 7 0.000000763 -0.000002107 -0.000002044 10 6 -0.000000925 -0.000002715 -0.000003167 11 6 0.000002201 0.000000631 -0.000002353 12 6 -0.000002778 0.000001453 0.000001392 13 6 0.000000219 -0.000000092 0.000000351 14 6 0.000000678 -0.000000554 0.000000207 15 6 -0.000000797 0.000002136 0.000000612 16 6 -0.000002685 0.000001471 0.000001316 17 6 0.000003011 0.000000393 -0.000000799 18 6 -0.000000324 0.000000154 -0.000000078 19 6 -0.000001512 -0.000001674 0.000001565 20 6 -0.000000106 0.000000041 -0.000002352 21 6 -0.000000543 -0.000000360 0.000000046 22 6 -0.000000008 -0.000001367 -0.000000970 23 6 0.000000520 -0.000001390 -0.000001567 24 6 -0.000000566 -0.000000498 -0.000000018 25 6 -0.000000529 -0.000000572 -0.000002218 26 6 0.000000117 -0.000000172 0.000001791 27 6 0.000000783 -0.000000365 -0.000000034 28 6 0.000000080 0.000000319 -0.000000711 29 6 -0.000000316 0.000001497 -0.000000215 30 6 0.000000427 0.000001166 0.000001334 31 6 -0.000000773 0.000001700 -0.000000576 32 1 0.000001190 -0.000000216 0.000000894 33 1 0.000001613 -0.000000133 0.000001005 34 1 -0.000000659 0.000000241 -0.000001101 35 1 -0.000001085 0.000000585 -0.000000204 36 1 0.000000051 -0.000000559 -0.000000132 37 1 0.000000091 -0.000001245 -0.000000504 38 1 -0.000000264 -0.000001436 0.000000096 39 1 0.000000279 -0.000001165 -0.000001578 40 1 -0.000000313 -0.000000710 -0.000000122 41 1 0.000000359 0.000000333 0.000000435 42 1 -0.000000270 0.000001318 0.000001231 43 1 0.000000324 0.000001220 0.000000661 44 1 0.000001469 -0.000000186 0.000000866 45 1 0.000000816 -0.000000563 0.000000570 46 1 -0.000000024 0.000000469 -0.000000223 47 1 -0.000000419 0.000000494 -0.000000612 48 1 -0.000000158 0.000000500 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004623 RMS 0.000001301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002937 RMS 0.000000781 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= 6.01D-10 DEPred=-2.08D-11 R=-2.88D+01 Trust test=-2.88D+01 RLast= 2.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00129 0.00238 0.00284 0.00438 Eigenvalues --- 0.00555 0.00606 0.00785 0.01147 0.01233 Eigenvalues --- 0.01356 0.01537 0.01654 0.01769 0.01860 Eigenvalues --- 0.01909 0.01949 0.02000 0.02113 0.02142 Eigenvalues --- 0.02178 0.02182 0.02217 0.02218 0.02262 Eigenvalues --- 0.02279 0.02325 0.02403 0.02607 0.02684 Eigenvalues --- 0.02727 0.03018 0.03244 0.03898 0.04362 Eigenvalues --- 0.04511 0.04883 0.05101 0.05276 0.05424 Eigenvalues --- 0.05490 0.05614 0.05821 0.06102 0.06822 Eigenvalues --- 0.07371 0.07747 0.08201 0.08787 0.10548 Eigenvalues --- 0.11197 0.12164 0.12824 0.13282 0.13850 Eigenvalues --- 0.14412 0.14599 0.14942 0.15269 0.15477 Eigenvalues --- 0.15679 0.15813 0.15829 0.15982 0.16125 Eigenvalues --- 0.16405 0.16888 0.17663 0.18412 0.19399 Eigenvalues --- 0.19672 0.20492 0.21450 0.21590 0.22120 Eigenvalues --- 0.22148 0.22413 0.22680 0.23341 0.23859 Eigenvalues --- 0.24716 0.24780 0.25237 0.26036 0.26860 Eigenvalues --- 0.27264 0.27603 0.28946 0.29472 0.30164 Eigenvalues --- 0.30478 0.31605 0.32209 0.32391 0.33040 Eigenvalues --- 0.34009 0.34347 0.34410 0.34515 0.34889 Eigenvalues --- 0.35148 0.35266 0.35381 0.35512 0.35602 Eigenvalues --- 0.35749 0.35803 0.35932 0.36293 0.36756 Eigenvalues --- 0.37018 0.38028 0.38473 0.38845 0.40455 Eigenvalues --- 0.40806 0.41638 0.42465 0.43345 0.44497 Eigenvalues --- 0.45703 0.45869 0.46435 0.46699 0.47183 Eigenvalues --- 0.47743 0.48423 0.48658 0.49124 0.49680 Eigenvalues --- 0.50902 0.52589 0.52878 0.54762 0.59920 Eigenvalues --- 0.61362 0.63946 1.27143 Eigenvalue 1 is 8.26D-09 Eigenvector: D61 D58 D62 D60 D59 1 -0.26055 -0.25846 -0.25415 -0.25217 -0.25206 D57 D55 D56 D54 D75 1 -0.25008 -0.24201 -0.23561 -0.23364 0.17646 En-DIIS/RFO-DIIS IScMMF= 0 using points: 147 146 145 144 143 RFO step: Lambda=-3.09277508D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03143 1.10053 0.11957 -0.24792 -0.00361 Iteration 1 RMS(Cart)= 0.00004935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 0.00000 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73068 0.00000 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 -0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 -0.00001 0.00000 -0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00001 1.91281 A4 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78637 0.00000 -0.00001 0.00000 -0.00001 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95485 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 -0.00001 0.00000 -0.00001 1.85572 A18 1.92853 0.00000 0.00001 0.00000 0.00000 1.92853 A19 1.91802 0.00000 -0.00001 0.00000 -0.00001 1.91802 A20 1.89863 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91666 0.00000 -0.00001 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86682 0.00000 -0.00001 0.00000 -0.00001 1.86681 A24 1.91666 0.00000 0.00001 0.00000 0.00001 1.91667 A25 1.90680 0.00000 0.00001 0.00000 0.00001 1.90680 A26 1.92702 0.00000 -0.00001 0.00000 -0.00001 1.92701 A27 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A28 1.92727 0.00000 0.00001 0.00000 0.00001 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92803 0.00000 0.00001 0.00000 0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 -0.00001 0.00000 -0.00001 2.15701 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11429 0.00000 -0.00001 0.00000 -0.00001 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07749 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10036 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14007 0.00000 0.00003 0.00000 0.00003 3.14010 A85 3.14382 0.00000 0.00000 0.00000 -0.00001 3.14382 D1 -0.00066 0.00000 0.00002 0.00000 0.00002 -0.00064 D2 3.12912 0.00000 0.00001 0.00000 0.00001 3.12913 D3 0.00841 0.00000 -0.00001 0.00000 -0.00001 0.00839 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21050 0.00000 0.00001 0.00001 0.00002 1.21052 D6 -0.90691 0.00000 0.00000 0.00001 0.00001 -0.90689 D7 -3.00544 0.00000 0.00001 0.00001 0.00002 -3.00542 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08189 0.00000 0.00001 0.00000 0.00001 3.08190 D10 -0.00843 0.00000 -0.00002 0.00000 -0.00001 -0.00844 D11 3.13699 0.00000 -0.00001 0.00000 -0.00001 3.13698 D12 -3.07599 0.00000 -0.00003 0.00000 -0.00002 -3.07602 D13 0.06943 0.00000 -0.00002 0.00000 -0.00002 0.06941 D14 -1.60694 0.00000 -0.00006 0.00000 -0.00006 -1.60700 D15 2.53418 0.00000 -0.00007 0.00001 -0.00006 2.53411 D16 0.48839 0.00000 -0.00007 0.00000 -0.00007 0.48832 D17 1.45352 0.00000 -0.00005 0.00000 -0.00005 1.45348 D18 -0.68855 0.00000 -0.00006 0.00000 -0.00005 -0.68860 D19 -2.73433 0.00000 -0.00006 0.00000 -0.00006 -2.73439 D20 -0.00302 0.00000 0.00002 0.00000 0.00001 -0.00301 D21 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D22 -0.00179 0.00000 -0.00002 0.00000 -0.00002 -0.00182 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13647 D24 0.00604 0.00000 0.00002 0.00000 0.00002 0.00606 D25 -3.13956 0.00000 0.00002 0.00000 0.00002 -3.13955 D26 -0.00731 0.00000 -0.00002 0.00000 -0.00002 -0.00733 D27 -3.13696 0.00000 -0.00001 0.00000 -0.00001 -3.13697 D28 0.01420 0.00000 0.00001 0.00000 0.00001 0.01421 D29 -3.13897 0.00000 0.00001 0.00000 0.00001 -3.13896 D30 0.92564 0.00000 -0.00003 0.00000 -0.00003 0.92561 D31 3.05057 0.00000 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-3.14106 D50 2.03795 0.00000 0.00002 -0.00001 0.00001 2.03796 D51 -1.06741 0.00000 0.00001 -0.00001 0.00000 -1.06742 D52 -2.13565 0.00000 0.00003 -0.00001 0.00002 -2.13563 D53 1.04217 0.00000 0.00002 -0.00001 0.00001 1.04218 D54 1.00216 0.00000 0.00003 -0.00001 0.00002 1.00219 D55 3.10022 0.00000 0.00003 -0.00001 0.00002 3.10024 D56 -1.08985 0.00000 0.00003 -0.00001 0.00003 -1.08983 D57 -1.13645 0.00000 0.00003 -0.00001 0.00002 -1.13643 D58 0.96161 0.00000 0.00003 -0.00001 0.00002 0.96163 D59 3.05472 0.00000 0.00003 -0.00001 0.00002 3.05474 D60 3.07973 0.00000 0.00003 -0.00001 0.00002 3.07975 D61 -1.10540 0.00000 0.00003 -0.00001 0.00002 -1.10538 D62 0.98772 0.00000 0.00003 -0.00001 0.00002 0.98774 D63 2.36327 0.00000 0.00000 -0.00002 -0.00001 2.36326 D64 -0.79131 0.00000 0.00000 -0.00002 -0.00002 -0.79134 D65 -1.77248 0.00000 0.00000 -0.00002 -0.00002 -1.77249 D66 1.35612 0.00000 -0.00001 -0.00002 -0.00003 1.35610 D67 0.30342 0.00000 0.00000 -0.00002 -0.00002 0.30340 D68 -2.85117 0.00000 -0.00001 -0.00002 -0.00003 -2.85120 D69 -0.01440 0.00000 0.00000 0.00001 0.00001 -0.01439 D70 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D71 3.10202 0.00000 -0.00001 0.00000 -0.00001 3.10201 D72 -0.02700 0.00000 -0.00001 0.00000 -0.00002 -0.02701 D73 2.82938 0.00000 0.00003 0.00002 0.00005 2.82943 D74 -0.31149 0.00000 0.00003 0.00002 0.00004 -0.31145 D75 -0.32536 0.00000 0.00003 0.00002 0.00005 -0.32531 D76 2.81695 0.00000 0.00003 0.00002 0.00005 2.81700 D77 3.12944 0.00000 -0.00001 0.00000 -0.00001 3.12944 D78 -0.03279 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10809 0.00000 0.00001 0.00001 0.00001 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 -0.00001 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13868 0.00000 0.00001 0.00000 0.00001 3.13869 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 -0.00001 0.01748 D89 3.14010 0.00000 0.00001 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13955 0.00000 -0.00001 0.00000 -0.00001 3.13954 D94 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00019 D95 -0.00555 0.00000 -0.00001 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00280 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10661 0.00000 -0.00001 0.00000 -0.00001 -3.10662 D102 0.02494 0.00000 -0.00001 0.00000 -0.00001 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10458 0.00000 0.00000 0.00000 0.00000 3.10458 D107 -3.13260 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00182 0.00000 -0.00001 0.00000 -0.00001 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00001 0.00000 0.00001 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00001 0.00921 D112 -3.13054 0.00000 0.00001 0.00000 0.00001 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00145 0.00000 -0.00001 0.00000 -0.00001 -0.00146 D116 3.13866 0.00000 -0.00001 0.00000 -0.00001 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14132 0.00000 0.00000 0.00000 0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00001 0.00000 0.00001 0.00124 D121 3.13230 0.00000 0.00001 0.00000 0.00001 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.308881D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988486 7.925226 6.666779 2 9 0 -2.032105 10.800125 2.837353 3 9 0 2.387668 9.510147 -0.021442 4 8 0 1.075925 8.398711 4.442620 5 7 0 1.120310 11.153848 5.092937 6 7 0 2.125773 10.890989 5.957500 7 7 0 2.739695 12.499740 4.489626 8 7 0 -0.505157 7.357795 6.483477 9 7 0 3.779300 4.284711 11.994610 10 6 0 3.068343 11.722618 5.555543 11 6 0 1.508178 12.107798 4.225934 12 6 0 -0.107266 10.392694 5.135204 13 6 0 -0.066052 9.168027 4.179969 14 6 0 -1.360486 8.308930 4.362938 15 6 0 -1.357653 7.090934 3.428116 16 6 0 -1.491107 7.853097 5.792535 17 6 0 -2.205348 7.240766 8.035402 18 6 0 -0.886382 7.012526 7.763422 19 6 0 2.993000 4.749947 11.280885 20 6 0 0.113072 6.438013 8.683208 21 6 0 -0.104020 6.415763 10.065696 22 6 0 0.834636 5.860856 10.920557 23 6 0 2.016599 5.324418 10.398232 24 6 0 2.249124 5.351165 9.019377 25 6 0 1.301601 5.904881 8.172552 26 6 0 0.048621 9.657473 2.738920 27 6 0 1.174568 9.344566 1.979876 28 6 0 1.292246 9.826368 0.686066 29 6 0 0.322387 10.622752 0.099411 30 6 0 -0.806472 10.941906 0.845687 31 6 0 -0.921986 10.458208 2.137346 32 1 0 4.026152 11.775283 6.052832 33 1 0 0.868619 12.478525 3.437716 34 1 0 0.945606 7.984828 5.312587 35 1 0 -2.220449 8.939499 4.125039 36 1 0 -2.753196 7.028001 8.941082 37 1 0 -1.004602 6.851818 10.484446 38 1 0 0.662301 5.848851 11.990683 39 1 0 3.167225 4.937529 8.618004 40 1 0 1.476098 5.923174 7.103258 41 1 0 1.956100 8.733280 2.410537 42 1 0 0.450919 10.982966 -0.913995 43 1 0 -1.596991 11.561068 0.438655 44 1 0 -0.943564 11.046106 4.882718 45 1 0 -0.223662 10.055683 6.165871 46 1 0 -0.469813 6.482161 3.610100 47 1 0 -2.246555 6.478249 3.596333 48 1 0 -1.352075 7.410991 2.383760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883053 0.000000 3 F 8.726242 5.419516 0.000000 4 O 4.657307 4.243056 4.783702 0.000000 5 N 5.457397 3.892364 5.519494 2.831195 0.000000 6 N 5.954366 5.199185 6.141910 3.099757 1.351858 7 N 7.647107 5.328111 5.423221 4.425922 2.190392 8 N 2.553918 5.241701 7.437407 2.783599 4.357266 9 N 9.351046 12.652209 13.176772 9.014753 10.093977 10 C 7.234654 5.852702 6.038304 4.031958 2.081427 11 C 6.608451 4.021414 5.055838 3.740471 1.346164 12 C 4.090911 3.025082 5.796083 2.419831 1.445020 13 C 4.033534 2.886473 4.877462 1.401765 2.486856 14 C 2.846980 2.997422 5.891890 2.439367 3.844582 15 C 3.720832 3.816017 5.637329 2.943094 5.041746 16 C 1.735411 4.208415 7.182829 2.951206 4.266602 17 C 1.718988 6.302283 9.547703 5.001567 5.918642 18 C 2.540568 6.318603 8.806907 4.098766 5.320607 19 C 8.194543 11.539045 12.278783 7.984392 9.099869 20 C 3.987160 7.602882 9.506983 4.770116 6.011961 21 C 4.706512 8.671164 10.841313 6.078103 6.976874 22 C 6.080503 9.897109 11.638581 6.961508 7.877724 23 C 6.763048 10.175571 11.235106 6.767972 7.932953 24 C 6.292302 9.286415 9.952523 5.622333 7.096639 25 C 4.975338 7.971284 9.017706 4.492495 6.088395 26 C 5.258590 2.375871 3.621111 2.354237 2.988152 27 C 6.427488 3.624454 2.346125 2.639978 3.601054 28 C 7.596574 4.077689 1.341832 4.024512 4.605679 29 C 7.833827 3.615441 2.349018 4.937372 5.084687 30 C 6.909895 2.342864 3.606159 4.790531 4.668677 31 C 5.585891 1.356201 4.063619 3.680688 3.659290 32 H 8.025274 6.927677 6.686724 4.764228 3.122739 33 H 6.785030 3.404652 4.804638 4.206862 2.134918 34 H 4.161065 4.787425 5.732190 0.972175 3.181424 35 H 2.842371 2.270581 6.225246 3.355502 4.123207 36 H 2.456182 7.211407 10.626211 6.064419 6.843602 37 H 4.434251 8.667348 11.355522 6.574582 7.217415 38 H 6.781116 10.749809 12.675690 7.977852 8.713878 39 H 7.115222 9.737504 9.805946 5.812671 7.433612 40 H 4.912355 7.368181 8.028616 3.656147 5.614973 41 H 6.574000 4.512183 2.589265 2.239644 3.708499 42 H 8.868338 4.502383 2.591688 5.980162 6.046529 43 H 7.344735 2.553843 4.505050 5.759924 5.404803 44 H 4.135755 2.330010 6.124301 3.358679 2.077348 45 H 3.526188 3.860530 6.737915 2.721043 2.040445 46 H 4.215381 4.656469 5.524671 2.599146 5.152859 47 H 3.474455 4.393251 6.614887 3.929790 5.952884 48 H 4.613733 3.486319 4.917024 3.333119 5.240354 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436430 6.398759 0.000000 9 N 9.100756 11.175521 7.627123 0.000000 10 C 1.319702 1.359452 5.716874 9.863544 0.000000 11 C 2.204624 1.319009 5.631390 11.256599 2.085747 12 C 2.431241 3.600222 3.344663 9.973179 3.468411 13 C 3.306405 4.366740 2.962415 9.985095 4.271133 14 C 4.622084 5.864336 2.476475 10.042617 5.717526 15 C 5.742165 6.868060 3.183267 10.375355 6.750399 16 C 4.726291 6.417831 1.301853 8.886861 5.984810 17 C 6.033276 8.042562 2.304955 7.760773 7.351770 18 C 5.232295 7.346816 1.379421 6.863856 6.534489 19 C 8.173304 10.307505 6.484836 1.159361 9.022380 20 C 5.595485 7.824949 2.463133 5.389186 6.814908 21 C 6.471237 8.728921 3.725672 4.831384 7.652978 22 C 7.183398 9.437209 4.870683 3.508400 8.254276 23 C 7.121708 9.323076 5.081258 2.595483 8.092883 24 C 6.330873 8.477112 4.247755 3.511520 7.298265 25 C 5.517880 7.689229 2.868503 4.834467 6.619379 26 C 4.024349 4.287813 4.429097 11.333682 4.617025 27 C 4.372380 4.324765 5.201073 11.518753 4.693284 28 C 5.442077 4.869199 6.552441 12.836610 5.519248 29 C 6.135255 5.351677 7.218107 13.914624 6.206397 30 C 5.893326 5.317936 6.687400 13.771203 6.148696 31 C 4.906089 4.807180 5.354919 12.545111 5.404214 32 H 2.098215 2.150215 6.342904 9.564222 1.080494 33 H 3.232649 2.146600 6.114393 12.199635 3.145692 34 H 3.202262 4.927521 1.966944 8.146786 4.305359 35 H 5.104495 6.116475 3.317566 10.935913 6.145194 36 H 6.901361 8.940204 3.346978 7.715127 8.209240 37 H 6.826961 9.047467 4.063645 5.635277 8.037889 38 H 7.997763 10.237957 5.828310 3.487439 9.038872 39 H 6.603529 8.626316 4.888792 3.493175 7.444856 40 H 5.139457 7.188809 2.523418 5.649303 6.210009 41 H 4.155170 4.372968 4.953644 10.722326 4.479318 42 H 7.073262 6.061206 8.293283 14.919009 7.018043 43 H 6.690712 6.008187 7.443082 14.676170 6.926326 44 H 3.255771 3.979192 4.044535 10.890404 4.123804 45 H 2.502199 4.191027 2.731064 9.126994 3.740117 46 H 5.628954 6.876465 3.004044 9.653174 6.615564 47 H 6.645648 7.868864 3.484489 10.566626 7.719460 48 H 6.080907 6.860949 4.186619 11.334596 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553700 0.000000 14 C 4.762290 2.551280 1.564316 0.000000 15 C 5.832532 3.921637 2.558873 1.535387 0.000000 16 C 5.436215 2.965916 2.521942 1.506184 2.487805 17 C 7.210432 4.769461 4.811995 3.916856 4.687016 18 C 6.649026 4.352021 4.261486 3.669976 4.361550 19 C 10.301213 8.900653 8.905068 8.914997 9.277627 20 C 7.345752 5.317554 5.269177 4.933197 5.495937 21 C 8.312717 6.334489 6.497552 6.138748 6.788587 22 C 9.181281 7.409119 7.562020 7.335802 7.902904 23 C 9.185314 7.609053 7.601155 7.532382 7.942837 24 C 8.317342 6.786486 6.583946 6.592426 6.877342 25 C 7.354907 5.599184 5.334728 5.232525 5.566689 26 C 3.216460 2.511380 1.526214 2.538028 3.006613 27 C 3.576524 3.563392 2.531938 3.630156 3.686245 28 C 4.216897 4.698317 3.806014 4.781108 4.692910 29 C 4.543088 5.059321 4.349489 5.134540 5.135811 30 C 4.259458 4.380694 3.848676 4.428380 4.669339 31 C 3.604031 3.107283 2.563103 3.124891 3.632414 32 H 3.128628 4.454070 5.201109 6.624743 7.603790 33 H 1.080631 2.860857 3.519083 4.817724 5.829452 34 H 4.300719 2.633975 1.925158 2.514942 3.107294 35 H 4.893971 2.756402 2.167179 1.092588 2.155763 36 H 8.136109 5.727723 5.871001 4.953768 5.687204 37 H 8.550343 6.477454 6.781750 6.302593 7.069201 38 H 10.009059 8.260529 8.517904 8.265964 8.884849 39 H 8.570617 7.253345 6.931619 7.069095 7.214333 40 H 6.821261 5.133896 4.631729 4.609490 4.785444 41 H 3.857936 3.799334 2.721946 3.871910 3.835848 42 H 5.366742 6.103507 5.432286 6.186896 6.105144 43 H 4.927928 5.063788 4.697643 5.102189 5.382960 44 H 2.751290 1.090912 2.188850 2.817113 4.234468 45 H 3.312674 1.090596 2.180959 2.755736 4.191774 46 H 5.994956 4.213033 2.775184 2.167291 1.091779 47 H 6.796046 4.718852 3.511428 2.173521 1.092623 48 H 5.799539 4.243884 2.822658 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615146 5.704508 0.000000 20 C 3.596087 2.537545 1.474781 4.229832 0.000000 21 C 4.716974 3.036165 2.503734 3.720639 1.399606 22 C 5.972831 4.412456 3.775679 2.454076 2.420640 23 C 6.317488 5.203862 4.268399 1.436124 2.793710 24 C 5.537283 4.937724 3.764166 2.455449 2.420118 25 C 4.154425 3.755275 2.486270 3.722423 1.399143 26 C 3.866665 6.242882 5.754615 10.281942 6.760447 27 C 4.885353 7.247014 6.567749 10.532140 7.383054 28 C 6.141407 8.539980 7.921685 11.870669 8.765026 29 C 6.585697 8.989284 8.557565 12.909196 9.551828 30 C 5.872033 8.206540 7.956222 12.714940 9.086107 31 C 4.524479 6.840031 6.597478 11.468027 7.751233 32 H 6.774323 7.957640 7.052870 8.817896 7.121624 33 H 5.701584 7.617225 7.188109 11.214241 8.035784 34 H 2.487020 4.230350 3.210630 7.090617 3.800899 35 H 2.119611 4.263434 4.327908 9.794821 5.699092 36 H 3.490989 1.079658 2.207287 6.609310 2.937699 37 H 4.822165 2.755156 2.728328 4.586174 2.159835 38 H 6.860847 5.079871 4.649979 2.672744 3.404139 39 H 6.179309 5.874424 4.633320 2.675158 3.403462 40 H 3.774507 4.019700 2.683993 4.596739 2.149219 41 H 4.908754 7.154325 6.300323 9.778812 6.929026 42 H 7.651476 10.057412 9.635888 13.929386 10.624361 43 H 6.513393 8.760461 8.651382 13.601960 9.856097 44 H 3.364948 5.100209 4.956963 9.801769 6.065865 45 H 2.568498 3.917395 3.500310 8.041213 4.420171 46 H 2.772278 4.813613 4.207719 8.592589 5.106675 47 H 2.698927 4.504272 4.415897 9.460036 5.607651 48 H 3.440136 5.718227 5.414463 10.252788 6.540366 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013341 9.053801 9.017392 7.926579 6.721330 27 C 8.694433 9.601436 9.366927 8.164343 7.084971 28 C 10.077661 10.985422 10.729324 9.507214 8.451368 29 C 10.826237 11.833649 11.705058 10.538868 9.401743 30 C 10.295046 11.402338 11.435777 10.363506 9.137754 31 C 8.936955 10.068076 10.160379 9.137843 7.880409 32 H 7.866757 8.298251 8.033334 7.295718 6.810141 33 H 9.035111 9.989375 10.047282 9.157510 8.112888 34 H 5.114267 5.997741 5.838543 4.730289 3.554197 35 H 6.792637 8.061678 8.388941 7.537093 6.164098 36 H 2.942402 4.260644 5.270334 5.276469 4.277080 37 H 1.084686 2.134243 3.386448 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148197 40 H 3.393443 3.871321 3.392271 2.143892 1.083593 41 H 8.259324 9.051461 8.684887 7.429760 6.452056 42 H 11.904659 12.901158 12.745077 11.559524 10.443943 43 H 11.017397 12.176843 12.294185 11.268730 10.010367 44 H 7.000583 8.155017 8.480634 7.729007 6.503535 45 H 5.335913 6.428344 6.731753 6.032384 4.856167 46 H 6.466292 7.451872 7.321294 6.158900 4.928198 47 H 6.815204 7.969891 8.109971 7.133783 5.818930 48 H 7.846035 8.947711 8.940554 7.825786 6.543736 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393473 1.384085 32 H 5.593558 5.534338 6.330458 7.105591 7.152841 33 H 3.019776 3.469956 3.845123 3.858307 3.447570 34 H 3.197825 3.606699 4.991605 5.875733 5.636247 35 H 2.754176 4.036328 4.995207 5.050250 4.094278 36 H 7.295966 8.321790 9.609461 10.027790 9.200207 37 H 8.305068 9.126351 10.494365 11.127883 10.472524 38 H 10.023838 10.615965 12.000494 12.818269 12.341290 39 H 8.158872 8.213246 9.504312 10.629266 10.594892 40 H 5.918626 6.168135 7.513260 8.512987 8.339964 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163222 1.083492 44 H 2.740183 3.975954 4.909022 4.966073 4.040702 45 H 3.460737 4.470267 5.690240 6.117325 5.424889 46 H 3.333217 3.681709 4.778969 5.486074 5.257817 47 H 4.013783 4.746872 5.674739 6.000403 5.437290 48 H 2.671099 3.207142 3.963413 4.282228 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445912 0.000000 33 H 2.996482 4.159735 0.000000 34 H 4.437078 4.940170 4.869741 0.000000 35 H 2.818405 7.125874 4.747573 3.513626 0.000000 36 H 7.836483 8.765742 8.550602 5.269025 5.208830 37 H 9.093237 8.317944 9.210059 5.642264 6.802849 38 H 10.992925 9.038593 10.823511 7.017096 8.929206 39 H 9.444494 7.353418 9.433218 5.014719 8.076480 40 H 7.139862 6.469416 7.535108 2.781787 5.624275 41 H 3.366510 5.177375 4.032935 3.162779 4.519469 42 H 3.386875 7.870625 4.620450 6.928482 6.058368 43 H 2.134826 7.948875 3.989401 6.558163 4.566262 44 H 2.807696 5.157416 2.724677 3.622868 2.577266 45 H 4.108369 4.585927 3.808684 2.526603 3.065618 46 H 4.264084 7.361915 6.146340 2.675795 3.060784 47 H 4.441081 8.569703 6.762601 3.924945 2.517532 48 H 3.087269 7.838014 5.632247 3.766517 2.474362 36 37 38 39 40 36 H 0.000000 37 H 2.338931 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286958 4.955022 4.298850 0.000000 40 H 4.741853 4.295193 4.955271 2.475048 0.000000 41 H 8.230034 8.803048 10.088263 7.376124 5.490786 42 H 11.091918 12.211035 13.890088 11.609679 9.535661 43 H 9.704472 11.110620 13.083699 11.552955 9.254548 44 H 5.990847 6.998223 8.950610 8.256249 6.085227 45 H 4.823608 5.433664 7.239531 6.611094 4.565688 46 H 5.825045 6.905018 8.480386 6.379110 4.037474 47 H 5.396781 7.009144 8.906329 7.543209 5.144393 48 H 6.716271 8.127394 9.939365 8.087514 5.699634 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457453 5.962420 4.521267 0.000000 45 H 4.539013 7.172128 6.078916 1.773606 0.000000 46 H 3.520162 6.447668 6.092937 4.761679 4.400297 47 H 4.914630 6.921842 6.018963 4.921167 4.846922 48 H 3.562750 5.185073 4.589832 4.430094 4.751008 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729429 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5977044633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5552545086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000070 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3630. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000207 0.000000454 0.000000150 2 9 0.000000240 0.000001065 0.000000561 3 9 -0.000000101 0.000000980 -0.000000022 4 8 -0.000000494 -0.000000025 0.000000754 5 7 -0.000000142 -0.000000220 0.000000659 6 7 0.000000529 0.000000083 -0.000000008 7 7 0.000000984 -0.000000077 0.000001182 8 7 -0.000000078 0.000000257 -0.000000674 9 7 -0.000000139 -0.000002038 -0.000001145 10 6 0.000000942 -0.000000601 0.000000663 11 6 -0.000000307 -0.000000145 0.000000734 12 6 0.000000364 -0.000000088 -0.000000019 13 6 -0.000000263 0.000000539 0.000000190 14 6 -0.000000044 0.000000803 0.000000185 15 6 -0.000000329 0.000000484 -0.000000194 16 6 0.000000479 -0.000000235 -0.000000112 17 6 -0.000000176 -0.000000542 -0.000000421 18 6 0.000000303 -0.000000109 -0.000000181 19 6 -0.000000590 -0.000001170 -0.000000880 20 6 -0.000000343 -0.000000765 -0.000000138 21 6 -0.000000067 -0.000000915 -0.000000714 22 6 0.000000126 -0.000001205 -0.000000669 23 6 0.000000304 -0.000001619 -0.000001149 24 6 -0.000000517 -0.000000886 -0.000000719 25 6 0.000000067 -0.000000845 -0.000000412 26 6 0.000000065 0.000000381 0.000000069 27 6 -0.000000079 0.000000670 0.000000100 28 6 -0.000000153 0.000000734 0.000000661 29 6 0.000000033 0.000001142 0.000000192 30 6 -0.000000071 0.000001219 0.000000567 31 6 0.000000145 0.000000673 0.000000808 32 1 0.000000373 -0.000000554 0.000000433 33 1 0.000000464 0.000000370 0.000000766 34 1 0.000000105 0.000000162 -0.000000379 35 1 -0.000000031 0.000000426 0.000000489 36 1 -0.000000051 -0.000000351 0.000000030 37 1 0.000000068 -0.000000764 -0.000000244 38 1 -0.000000035 -0.000001398 -0.000000533 39 1 -0.000000353 -0.000001027 -0.000000942 40 1 -0.000000263 -0.000000461 -0.000000711 41 1 -0.000000239 0.000000499 -0.000000173 42 1 -0.000000073 0.000001385 0.000000436 43 1 0.000000055 0.000001428 0.000000731 44 1 0.000000247 0.000000122 0.000000713 45 1 0.000000412 0.000000059 0.000000330 46 1 -0.000000489 0.000000536 -0.000000390 47 1 -0.000000397 0.000000696 -0.000000358 48 1 -0.000000273 0.000000873 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002038 RMS 0.000000605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000775 RMS 0.000000161 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= -5.80D-10 DEPred=-5.31D-10 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00158 0.00306 0.00436 0.00472 Eigenvalues --- 0.00544 0.00678 0.00811 0.01018 0.01073 Eigenvalues --- 0.01411 0.01608 0.01698 0.01777 0.01921 Eigenvalues --- 0.01976 0.02018 0.02071 0.02140 0.02149 Eigenvalues --- 0.02158 0.02186 0.02208 0.02254 0.02280 Eigenvalues --- 0.02326 0.02427 0.02455 0.02597 0.02682 Eigenvalues --- 0.02852 0.03299 0.03634 0.03922 0.04128 Eigenvalues --- 0.04668 0.04946 0.05010 0.05177 0.05455 Eigenvalues --- 0.05535 0.05617 0.06134 0.06580 0.06960 Eigenvalues --- 0.07452 0.07725 0.08779 0.09006 0.10190 Eigenvalues --- 0.11102 0.11882 0.12883 0.13174 0.14087 Eigenvalues --- 0.14824 0.15084 0.15298 0.15430 0.15509 Eigenvalues --- 0.15689 0.15796 0.15897 0.16022 0.16271 Eigenvalues --- 0.16423 0.16956 0.17549 0.18196 0.19393 Eigenvalues --- 0.20566 0.20801 0.21447 0.21606 0.22235 Eigenvalues --- 0.22449 0.22596 0.22835 0.23401 0.24065 Eigenvalues --- 0.24303 0.24682 0.25053 0.26300 0.27066 Eigenvalues --- 0.27462 0.28228 0.28672 0.29242 0.30271 Eigenvalues --- 0.30865 0.30911 0.32074 0.32630 0.33777 Eigenvalues --- 0.33901 0.34232 0.34634 0.34768 0.35015 Eigenvalues --- 0.35184 0.35393 0.35436 0.35568 0.35584 Eigenvalues --- 0.35714 0.35975 0.36194 0.36344 0.36641 Eigenvalues --- 0.37329 0.38909 0.39059 0.39441 0.40136 Eigenvalues --- 0.40903 0.41759 0.42989 0.43788 0.44572 Eigenvalues --- 0.44993 0.45925 0.46883 0.47267 0.47572 Eigenvalues --- 0.48166 0.48459 0.48980 0.49866 0.49961 Eigenvalues --- 0.50910 0.53085 0.53816 0.56865 0.59236 Eigenvalues --- 0.61492 0.65224 1.26375 Eigenvalue 1 is 1.67D-07 Eigenvector: D73 D52 D50 D72 D101 1 0.25849 -0.24843 -0.23944 0.21642 0.21554 D102 D106 D74 D29 D2 1 0.19830 -0.19763 0.18457 -0.17384 -0.16435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 148 147 146 145 144 RFO step: Lambda=-1.33071555D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06684 0.02676 1.21055 0.10827 -0.41242 Iteration 1 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.568849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988492 7.925189 6.666751 2 9 0 -2.032089 10.800164 2.837384 3 9 0 2.387626 9.510136 -0.021476 4 8 0 1.075919 8.398688 4.442601 5 7 0 1.120321 11.153812 5.092969 6 7 0 2.125778 10.890935 5.957532 7 7 0 2.739716 12.499708 4.489689 8 7 0 -0.505159 7.357772 6.483453 9 7 0 3.779307 4.284818 11.994655 10 6 0 3.068355 11.722565 5.555594 11 6 0 1.508199 12.107776 4.225984 12 6 0 -0.107261 10.392667 5.135220 13 6 0 -0.066052 9.168017 4.179963 14 6 0 -1.360489 8.308921 4.362920 15 6 0 -1.357656 7.090939 3.428081 16 6 0 -1.491109 7.853072 5.792511 17 6 0 -2.205352 7.240736 8.035376 18 6 0 -0.886385 7.012500 7.763395 19 6 0 2.993010 4.750026 11.280907 20 6 0 0.113072 6.438006 8.683190 21 6 0 -0.104010 6.415799 10.065680 22 6 0 0.834651 5.860920 10.920551 23 6 0 2.016608 5.324464 10.398235 24 6 0 2.249126 5.351168 9.019379 25 6 0 1.301599 5.904859 8.172543 26 6 0 0.048619 9.657482 2.738919 27 6 0 1.174552 9.344562 1.979858 28 6 0 1.292219 9.826367 0.686049 29 6 0 0.322364 10.622770 0.099412 30 6 0 -0.806480 10.941939 0.845704 31 6 0 -0.921984 10.458237 2.137363 32 1 0 4.026161 11.775216 6.052887 33 1 0 0.868645 12.478514 3.437766 34 1 0 0.945604 7.984811 5.312572 35 1 0 -2.220453 8.939494 4.125028 36 1 0 -2.753198 7.027973 8.941056 37 1 0 -1.004585 6.851871 10.484425 38 1 0 0.662324 5.848954 11.990680 39 1 0 3.167225 4.937523 8.618013 40 1 0 1.476090 5.923121 7.103248 41 1 0 1.956080 8.733262 2.410506 42 1 0 0.450886 10.982983 -0.913996 43 1 0 -1.596995 11.561112 0.438683 44 1 0 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6.302274 9.547695 5.001562 5.918617 18 C 2.540568 6.318593 8.806904 4.098759 5.320574 19 C 8.194539 11.539015 12.278803 7.984385 9.099782 20 C 3.987160 7.602867 9.506986 4.770109 6.011910 21 C 4.706508 8.671125 10.841304 6.078083 6.976791 22 C 6.080497 9.897066 11.638577 6.961488 7.877629 23 C 6.763045 10.175545 11.235118 6.767963 7.932874 24 C 6.292304 9.286411 9.952550 5.622338 7.096589 25 C 4.975341 7.971287 9.017729 4.492503 6.088362 26 C 5.258587 2.375871 3.621111 2.354239 2.988159 27 C 6.427481 3.624455 2.346125 2.639983 3.601080 28 C 7.596561 4.077689 1.341832 4.024517 4.605713 29 C 7.833815 3.615441 2.349017 4.937377 5.084717 30 C 6.909887 2.342863 3.606158 4.790534 4.668694 31 C 5.585887 1.356200 4.063619 3.680690 3.659294 32 H 8.025266 6.927668 6.686798 4.764231 3.122739 33 H 6.785028 3.404641 4.804678 4.206857 2.134917 34 H 4.161065 4.787424 5.732199 0.972175 3.181402 35 H 2.842367 2.270595 6.225233 3.355502 4.123213 36 H 2.456181 7.211396 10.626203 6.064412 6.843572 37 H 4.434246 8.667296 11.355502 6.574555 7.217321 38 H 6.781109 10.749752 12.675677 7.977825 8.713765 39 H 7.115225 9.737510 9.805984 5.812683 7.433573 40 H 4.912362 7.368206 8.028652 3.656174 5.614973 41 H 6.573993 4.512184 2.589266 2.239651 3.708526 42 H 8.868323 4.502383 2.591686 5.980166 6.046565 43 H 7.344727 2.553843 4.505048 5.759927 5.404819 44 H 4.135752 2.329992 6.124316 3.358678 2.077351 45 H 3.526188 3.860520 6.737938 2.721052 2.040441 46 H 4.215370 4.656489 5.524651 2.599137 5.152853 47 H 3.474459 4.393268 6.614844 3.929786 5.952883 48 H 4.613736 3.486346 4.916972 3.333102 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436402 6.398735 0.000000 9 N 9.100648 11.175405 7.627126 0.000000 10 C 1.319702 1.359451 5.716847 9.863419 0.000000 11 C 2.204623 1.319009 5.631369 11.256502 2.085746 12 C 2.431240 3.600224 3.344644 9.973118 3.468412 13 C 3.306405 4.366741 2.962409 9.985080 4.271134 14 C 4.622082 5.864337 2.476476 10.042624 5.717526 15 C 5.742160 6.868060 3.183277 10.375399 6.750396 16 C 4.726279 6.417823 1.301852 8.886862 5.984799 17 C 6.033247 8.042536 2.304955 7.760766 7.351741 18 C 5.232258 7.346782 1.379419 6.863854 6.534452 19 C 8.173199 10.307394 6.484836 1.159361 9.022261 20 C 5.595424 7.824892 2.463133 5.389183 6.814845 21 C 6.471142 8.728826 3.725665 4.831374 7.652878 22 C 7.183287 9.437095 4.870677 3.508390 8.254155 23 C 7.121613 9.322979 5.081257 2.595482 8.092777 24 C 6.330809 8.477051 4.247760 3.511527 7.298195 25 C 5.517835 7.689189 2.868511 4.834471 6.619332 26 C 4.024358 4.287825 4.429094 11.333675 4.617037 27 C 4.372412 4.324804 5.201070 11.518763 4.693322 28 C 5.442118 4.869258 6.552436 12.836625 5.519302 29 C 6.135290 5.351731 7.218102 13.914629 6.206444 30 C 5.893345 5.317967 6.687395 13.771194 6.148722 31 C 4.906095 4.807191 5.354915 12.545096 5.404223 32 H 2.098214 2.150213 6.342875 9.564079 1.080493 33 H 3.232648 2.146601 6.114372 12.199547 3.145692 34 H 3.202240 4.927501 1.966941 8.146782 4.305339 35 H 5.104499 6.116484 3.317566 10.935911 6.145201 36 H 6.901326 8.940171 3.346978 7.715115 8.209204 37 H 6.826857 9.047360 4.063636 5.635263 8.037778 38 H 7.997634 10.237820 5.828301 3.487423 9.038729 39 H 6.603475 8.626266 4.888800 3.493190 7.444796 40 H 5.139449 7.188806 2.523434 5.649310 6.209999 41 H 4.155207 4.373009 4.953642 10.722347 4.479361 42 H 7.073304 6.061271 8.293277 14.919017 7.018100 43 H 6.690729 6.008217 7.443078 14.676156 6.926350 44 H 3.255773 3.979196 4.044518 10.890340 4.123807 45 H 2.502196 4.191022 2.731048 9.126929 3.740113 46 H 5.628946 6.876465 3.004046 9.653223 6.615560 47 H 6.645647 7.868866 3.484511 10.566694 7.719460 48 H 6.080899 6.860946 4.186625 11.334635 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762292 2.551280 1.564317 0.000000 15 C 5.832532 3.921635 2.558871 1.535387 0.000000 16 C 5.436209 2.965909 2.521940 1.506184 2.487807 17 C 7.210410 4.769440 4.811987 3.916854 4.687024 18 C 6.648996 4.351996 4.261477 3.669975 4.361559 19 C 10.301121 8.900593 8.905050 8.915001 9.277664 20 C 7.345703 5.317517 5.269165 4.933198 5.495956 21 C 8.312633 6.334424 6.497523 6.138739 6.788605 22 C 9.181182 7.409048 7.561989 7.335794 7.902928 23 C 9.185232 7.608997 7.601137 7.532384 7.942868 24 C 8.317293 6.786455 6.583945 6.592438 6.877376 25 C 7.354875 5.599165 5.334732 5.232538 5.566718 26 C 3.216469 2.511385 1.526216 2.538028 3.006610 27 C 3.576555 3.563408 2.531941 3.630147 3.686224 28 C 4.216943 4.698336 3.806016 4.781096 4.692882 29 C 4.543132 5.059337 4.349492 5.134530 5.135790 30 C 4.259484 4.380702 3.848677 4.428376 4.669332 31 C 3.604040 3.107285 2.563104 3.124892 3.632417 32 H 3.128627 4.454069 5.201110 6.624741 7.603786 33 H 1.080631 2.860856 3.519077 4.817723 5.829449 34 H 4.300701 2.633962 1.925157 2.514946 3.107301 35 H 4.893981 2.756407 2.167183 1.092590 2.155762 36 H 8.136081 5.727700 5.870992 4.953766 5.687214 37 H 8.550246 6.477378 6.781712 6.302578 7.069215 38 H 10.008939 8.260443 8.517864 8.265950 8.884872 39 H 8.570578 7.253324 6.931627 7.069112 7.214371 40 H 6.821263 5.133905 4.631754 4.609514 4.785475 41 H 3.857966 3.799351 2.721950 3.871901 3.835822 42 H 5.366793 6.103525 5.432288 6.186884 6.105119 43 H 4.927952 5.063796 4.697644 5.102187 5.382957 44 H 2.751294 1.090912 2.188846 2.817111 4.234465 45 H 3.312670 1.090594 2.180963 2.755740 4.191777 46 H 5.994956 4.213030 2.775184 2.167287 1.091779 47 H 6.796048 4.718853 3.511429 2.173522 1.092624 48 H 5.799537 4.243881 2.822652 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226350 1.365921 0.000000 19 C 7.736841 6.615141 5.704506 0.000000 20 C 3.596086 2.537545 1.474782 4.229829 0.000000 21 C 4.716966 3.036164 2.503733 3.720633 1.399606 22 C 5.972824 4.412454 3.775677 2.454070 2.420638 23 C 6.317487 5.203860 4.268398 1.436123 2.793708 24 C 5.537288 4.937723 3.764167 2.455452 2.420117 25 C 4.154432 3.755275 2.486271 3.722424 1.399143 26 C 3.866663 6.242876 5.754609 10.281932 6.760439 27 C 4.885347 7.247008 6.567745 10.532144 7.383052 28 C 6.141397 8.539970 7.921678 11.870676 8.765023 29 C 6.585689 8.989273 8.557556 12.909195 9.551822 30 C 5.872028 8.206529 7.956213 12.714927 9.086097 31 C 4.524477 6.840022 6.597469 11.468009 7.751222 32 H 6.774311 7.957608 7.052830 8.817760 7.121557 33 H 5.701577 7.617204 7.188081 11.214157 8.035739 34 H 2.487020 4.230347 3.210624 7.090609 3.800892 35 H 2.119612 4.263429 4.327905 9.794817 5.699090 36 H 3.490988 1.079658 2.207287 6.609301 2.937697 37 H 4.822153 2.755159 2.728328 4.586165 2.159836 38 H 6.860835 5.079868 4.649976 2.672735 3.404137 39 H 6.179318 5.874423 4.633321 2.675166 3.403461 40 H 3.774522 4.019701 2.683995 4.596742 2.149219 41 H 4.908748 7.154321 6.300322 9.778825 6.929029 42 H 7.651466 10.057399 9.635879 13.929387 10.624355 43 H 6.513390 8.760450 8.651372 13.601943 9.856086 44 H 3.364942 5.100189 4.956940 9.801707 6.065829 45 H 2.568495 3.917375 3.500285 8.041149 4.420131 46 H 2.772271 4.813612 4.207721 8.592629 5.106690 47 H 2.698938 4.504293 4.415922 9.460097 5.607689 48 H 3.440139 5.718236 5.414470 10.252819 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408034 1.399151 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386186 0.000000 26 C 8.013316 9.053775 9.017381 7.926585 6.721340 27 C 8.694417 9.601421 9.366927 8.164359 7.084987 28 C 10.077644 10.985407 10.729326 9.507232 8.451385 29 C 10.826214 11.833627 11.705054 10.538881 9.401758 30 C 10.295016 11.402307 11.435764 10.363513 9.137764 31 C 8.936923 10.068042 10.160362 9.137846 7.880417 32 H 7.866650 8.298120 8.033216 7.295637 6.810087 33 H 9.035033 9.989283 10.047208 9.157467 8.112861 34 H 5.114247 5.997721 5.838533 4.730292 3.554205 35 H 6.792622 8.061663 8.388937 7.537101 6.164109 36 H 2.942403 4.260642 5.270329 5.276463 4.277076 37 H 1.084685 2.134240 3.386445 3.871060 3.400017 38 H 2.148070 1.083981 2.155238 3.405049 3.871687 39 H 3.870661 3.405180 2.154724 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259316 9.051454 8.684895 7.429781 6.452076 42 H 11.904637 12.901137 12.745074 11.559540 10.443958 43 H 11.017364 12.176807 12.294169 11.268735 10.010376 44 H 7.000518 8.154945 8.480579 7.728977 6.503517 45 H 5.335845 6.428269 6.731696 6.032351 4.856146 46 H 6.466309 7.451896 7.321326 6.158934 4.928224 47 H 6.815247 7.969941 8.110024 7.133834 5.818973 48 H 7.846048 8.947729 8.940579 7.825815 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394685 2.379189 2.721813 2.393475 1.384085 32 H 5.593569 5.534376 6.330513 7.105640 7.152868 33 H 3.019777 3.469976 3.845159 3.858345 3.447592 34 H 3.197827 3.606705 4.991611 5.875738 5.636249 35 H 2.754178 4.036321 4.995196 5.050240 4.094273 36 H 7.295958 8.321784 9.609451 10.027778 9.200194 37 H 8.305032 9.126325 10.494337 11.127847 10.472480 38 H 10.023801 10.615941 12.000469 12.818235 12.341246 39 H 8.158889 8.213272 9.504341 10.629292 10.594910 40 H 5.918656 6.168169 7.513293 8.513020 8.339994 41 H 2.144865 1.081634 2.146937 3.403002 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409243 3.869080 3.379065 2.163222 1.083492 44 H 2.740182 3.975963 4.909034 4.966083 4.040704 45 H 3.460744 4.470284 5.690258 6.117339 5.424894 46 H 3.333221 3.681698 4.778954 5.486067 5.257821 47 H 4.013778 4.746847 5.674704 6.000372 5.437275 48 H 2.671089 3.207105 3.963369 4.282198 3.889813 31 32 33 34 35 31 C 0.000000 32 H 6.445921 0.000000 33 H 2.996485 4.159735 0.000000 34 H 4.437079 4.940149 4.869722 0.000000 35 H 2.818406 7.125879 4.747581 3.513630 0.000000 36 H 7.836472 8.765704 8.550576 5.269021 5.208825 37 H 9.093192 8.317828 9.209968 5.642239 6.802825 38 H 10.992878 9.038438 10.823399 7.017069 8.929184 39 H 9.444508 7.353346 9.433185 5.014729 8.076494 40 H 7.139891 6.469400 7.535113 2.781816 5.624298 41 H 3.366511 5.177419 4.032951 3.162788 4.519463 42 H 3.386876 7.870686 4.620495 6.928487 6.058355 43 H 2.134827 7.948900 3.989424 6.558165 4.566259 44 H 2.807690 5.157418 2.724679 3.622856 2.577270 45 H 4.108369 4.585922 3.808679 2.526596 3.065625 46 H 4.264095 7.361909 6.146338 2.675802 3.060782 47 H 4.441079 8.569702 6.762599 3.924959 2.517527 48 H 3.087274 7.838006 5.632242 3.766517 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338941 0.000000 38 H 4.728222 2.460332 0.000000 39 H 6.286951 4.955020 4.298850 0.000000 40 H 4.741848 4.295194 4.955270 2.475046 0.000000 41 H 8.230031 8.803030 10.088249 7.376154 5.490821 42 H 11.091904 12.210999 13.890055 11.609707 9.535694 43 H 9.704458 11.110573 13.083650 11.552972 9.254578 44 H 5.990823 6.998145 8.950522 8.256229 6.085237 45 H 4.823583 5.433584 7.239441 6.611071 4.565697 46 H 5.825046 6.905031 8.480410 6.379148 4.037500 47 H 5.396806 7.009184 8.906381 7.543262 5.144431 48 H 6.716283 8.127402 9.939381 8.087547 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521466 0.000000 44 H 4.457464 5.962433 4.521269 0.000000 45 H 4.539034 7.172144 6.078920 1.773603 0.000000 46 H 3.520145 6.447657 6.092944 4.761674 4.400296 47 H 4.914603 6.921805 6.018951 4.921165 4.846929 48 H 3.562707 5.185037 4.589831 4.430092 4.751009 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729432 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990080742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565581453 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000043 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2911 1510. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000018 0.000000809 0.000000266 2 9 -0.000000452 0.000001140 0.000001113 3 9 0.000000028 0.000000646 0.000000128 4 8 -0.000000021 0.000000853 0.000000659 5 7 0.000000504 0.000001659 -0.000000262 6 7 0.000000622 -0.000000360 0.000000624 7 7 0.000000763 -0.000000041 0.000000577 8 7 0.000000552 -0.000000154 -0.000001020 9 7 -0.000000054 -0.000002083 -0.000001378 10 6 0.000000847 -0.000000890 0.000000996 11 6 -0.000001487 -0.000000854 0.000000476 12 6 0.000000754 0.000000524 -0.000001671 13 6 -0.000000501 -0.000000375 0.000000070 14 6 -0.000000699 0.000001249 -0.000000488 15 6 -0.000000617 -0.000000231 -0.000000088 16 6 -0.000000885 0.000000081 -0.000001147 17 6 0.000000833 -0.000001254 -0.000000761 18 6 -0.000000368 0.000000593 0.000001849 19 6 0.000000255 -0.000001706 -0.000000615 20 6 -0.000000769 -0.000000448 -0.000000588 21 6 -0.000000749 -0.000000267 -0.000000976 22 6 0.000000006 -0.000001560 0.000000051 23 6 0.000000348 -0.000001281 -0.000000813 24 6 0.000000354 -0.000000955 -0.000000749 25 6 -0.000000548 -0.000000876 -0.000000797 26 6 -0.000001018 0.000000700 0.000000710 27 6 -0.000000421 0.000000834 0.000000639 28 6 -0.000000085 0.000001596 -0.000000232 29 6 -0.000000204 0.000000825 0.000000792 30 6 -0.000000111 0.000000893 0.000000586 31 6 0.000001667 0.000000184 -0.000000082 32 1 0.000000693 -0.000000521 0.000000765 33 1 0.000000788 0.000000548 0.000001017 34 1 0.000000261 -0.000000183 -0.000000540 35 1 0.000000655 0.000000345 0.000000786 36 1 -0.000000222 -0.000000583 0.000000216 37 1 -0.000000277 -0.000000766 -0.000000590 38 1 0.000000010 -0.000001630 -0.000000539 39 1 -0.000000425 -0.000001204 -0.000000824 40 1 -0.000000236 -0.000000302 -0.000000771 41 1 0.000000058 0.000000191 0.000000065 42 1 0.000000040 0.000001482 0.000000488 43 1 0.000000026 0.000001528 0.000000894 44 1 0.000000646 0.000000632 0.000000852 45 1 0.000000123 -0.000001078 0.000001158 46 1 -0.000000413 0.000000283 -0.000000635 47 1 0.000000035 0.000001089 -0.000000308 48 1 -0.000000318 0.000000918 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002083 RMS 0.000000787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001583 RMS 0.000000339 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= -3.18D-11 DEPred=-3.57D-11 R= 8.92D-01 Trust test= 8.92D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00205 0.00338 0.00434 0.00503 Eigenvalues --- 0.00612 0.00742 0.00797 0.01255 0.01413 Eigenvalues --- 0.01449 0.01601 0.01761 0.01828 0.01861 Eigenvalues --- 0.02017 0.02057 0.02144 0.02148 0.02154 Eigenvalues --- 0.02178 0.02193 0.02228 0.02255 0.02307 Eigenvalues --- 0.02350 0.02430 0.02559 0.02671 0.02735 Eigenvalues --- 0.02867 0.03197 0.03817 0.04120 0.04565 Eigenvalues --- 0.04815 0.05027 0.05169 0.05314 0.05406 Eigenvalues --- 0.05602 0.05685 0.06454 0.06671 0.07094 Eigenvalues --- 0.07430 0.07580 0.08090 0.09090 0.11271 Eigenvalues --- 0.11475 0.11952 0.13285 0.13420 0.13905 Eigenvalues --- 0.14814 0.15000 0.15265 0.15348 0.15631 Eigenvalues --- 0.15678 0.15893 0.15931 0.15996 0.16141 Eigenvalues --- 0.16486 0.17187 0.17821 0.18474 0.19144 Eigenvalues --- 0.20476 0.20821 0.21763 0.21810 0.21987 Eigenvalues --- 0.22488 0.22594 0.22658 0.23314 0.24119 Eigenvalues --- 0.24365 0.24761 0.25192 0.26470 0.27146 Eigenvalues --- 0.28165 0.28952 0.29287 0.29971 0.30864 Eigenvalues --- 0.31051 0.31605 0.32725 0.33172 0.34031 Eigenvalues --- 0.34295 0.34349 0.34637 0.34794 0.35023 Eigenvalues --- 0.35388 0.35442 0.35540 0.35579 0.35588 Eigenvalues --- 0.35720 0.35978 0.36372 0.36436 0.36792 Eigenvalues --- 0.37657 0.38311 0.38721 0.38783 0.40377 Eigenvalues --- 0.41159 0.41350 0.42664 0.43789 0.44784 Eigenvalues --- 0.45315 0.46243 0.46592 0.47394 0.47781 Eigenvalues --- 0.48151 0.48537 0.49148 0.50209 0.50629 Eigenvalues --- 0.50971 0.52559 0.53311 0.55548 0.59735 Eigenvalues --- 0.62212 0.65526 1.27115 Eigenvalue 1 is 9.33D-07 Eigenvector: D76 D75 D13 D74 D52 1 0.29502 0.23133 -0.21799 0.21343 -0.20851 D64 D4 D71 D66 D5 1 -0.17863 -0.17302 0.16575 -0.16402 -0.16359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 149 148 147 146 145 RFO step: Lambda=-6.15765785D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04803 0.18982 0.02963 0.61016 0.12236 Iteration 1 RMS(Cart)= 0.00002414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.012053D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988493 7.925201 6.666765 2 9 0 -2.032100 10.800139 2.837363 3 9 0 2.387655 9.510145 -0.021453 4 8 0 1.075920 8.398701 4.442613 5 7 0 1.120314 11.153829 5.092949 6 7 0 2.125770 10.890959 5.957517 7 7 0 2.739710 12.499717 4.489659 8 7 0 -0.505158 7.357794 6.483469 9 7 0 3.779308 4.284748 11.994616 10 6 0 3.068348 11.722585 5.555573 11 6 0 1.508193 12.107782 4.225955 12 6 0 -0.107266 10.392681 5.135205 13 6 0 -0.066056 9.168020 4.179964 14 6 0 -1.360491 8.308926 4.362931 15 6 0 -1.357663 7.090934 3.428103 16 6 0 -1.491110 7.853087 5.792525 17 6 0 -2.205352 7.240745 8.035389 18 6 0 -0.886383 7.012521 7.763413 19 6 0 2.993007 4.749981 11.280890 20 6 0 0.113074 6.438019 8.683202 21 6 0 -0.104016 6.415782 10.065689 22 6 0 0.834643 5.860884 10.920554 23 6 0 2.016606 5.324443 10.398232 24 6 0 2.249130 5.351181 9.019377 25 6 0 1.301604 5.904887 8.172549 26 6 0 0.048617 9.657472 2.738917 27 6 0 1.174559 9.344561 1.979868 28 6 0 1.292237 9.826369 0.686060 29 6 0 0.322381 10.622763 0.099412 30 6 0 -0.806474 10.941920 0.845693 31 6 0 -0.921986 10.458217 2.137351 32 1 0 4.026152 11.775243 6.052870 33 1 0 0.868643 12.478516 3.437732 34 1 0 0.945606 7.984825 5.312583 35 1 0 -2.220453 8.939498 4.125037 36 1 0 -2.753199 7.027975 8.941069 37 1 0 -1.004596 6.851842 10.484437 38 1 0 0.662310 5.848889 11.990681 39 1 0 3.167231 4.937545 8.618006 40 1 0 1.476100 5.923175 7.103255 41 1 0 1.956089 8.733268 2.410523 42 1 0 0.450912 10.982980 -0.913993 43 1 0 -1.596989 11.561091 0.438668 44 1 0 -0.943561 11.046098 4.882723 45 1 0 -0.223664 10.055664 6.165870 46 1 0 -0.469829 6.482153 3.610090 47 1 0 -2.246571 6.478255 3.596311 48 1 0 -1.352074 7.410995 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883060 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657306 4.243055 4.783705 0.000000 5 N 5.457401 3.892361 5.519506 2.831190 0.000000 6 N 5.954363 5.199182 6.141930 3.099754 1.351858 7 N 7.647110 5.328116 5.423247 4.425918 2.190392 8 N 2.553918 5.241696 7.437405 2.783592 4.357245 9 N 9.351044 12.652196 13.176774 9.014748 10.093936 10 C 7.234652 5.852704 6.038332 4.031955 2.081428 11 C 6.608459 4.021417 5.055852 3.740466 1.346163 12 C 4.090917 3.025076 5.796086 2.419829 1.445020 13 C 4.033537 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997425 5.891888 2.439366 3.844579 15 C 3.720825 3.816025 5.637324 2.943095 5.041745 16 C 1.735411 4.208416 7.182826 2.951203 4.266595 17 C 1.718989 6.302284 9.547701 5.001565 5.918634 18 C 2.540568 6.318599 8.806905 4.098761 5.320586 19 C 8.194541 11.539032 12.278785 7.984385 9.099827 20 C 3.987159 7.602874 9.506981 4.770109 6.011931 21 C 4.706510 8.671148 10.841307 6.078092 6.976835 22 C 6.080501 9.897092 11.638576 6.961498 7.877681 23 C 6.763046 10.175559 11.235106 6.767965 7.932912 24 C 6.292301 9.286408 9.952526 5.622328 7.096604 25 C 4.975337 7.971279 9.017708 4.492490 6.088366 26 C 5.258592 2.375871 3.621111 2.354238 2.988157 27 C 6.427487 3.624454 2.346125 2.639980 3.601064 28 C 7.596573 4.077689 1.341832 4.024514 4.605689 29 C 7.833827 3.615441 2.349018 4.937374 5.084696 30 C 6.909897 2.342864 3.606159 4.790532 4.668682 31 C 5.585894 1.356201 4.063619 3.680688 3.659292 32 H 8.025269 6.927679 6.686758 4.764225 3.122740 33 H 6.785044 3.404659 4.804642 4.206857 2.134918 34 H 4.161069 4.787425 5.732194 0.972175 3.181406 35 H 2.842369 2.270587 6.225245 3.355501 4.123207 36 H 2.456183 7.211409 10.626210 6.064416 6.843595 37 H 4.434249 8.667327 11.355512 6.574569 7.217373 38 H 6.781114 10.749788 12.675684 7.977841 8.713832 39 H 7.115220 9.737499 9.805950 5.812667 7.433578 40 H 4.912354 7.368180 8.028620 3.656144 5.614949 41 H 6.573998 4.512183 2.589265 2.239648 3.708509 42 H 8.868338 4.502383 2.591688 5.980164 6.046539 43 H 7.344738 2.553842 4.505050 5.759924 5.404806 44 H 4.135765 2.330003 6.124303 3.358677 2.077349 45 H 3.526194 3.860523 6.737918 2.721041 2.040441 46 H 4.215366 4.656479 5.524677 2.599151 5.152861 47 H 3.474448 4.393254 6.614878 3.929794 5.952883 48 H 4.613731 3.486330 4.917010 3.333112 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436402 6.398736 0.000000 9 N 9.100702 11.175458 7.627123 0.000000 10 C 1.319702 1.359452 5.716846 9.863476 0.000000 11 C 2.204624 1.319010 5.631371 11.256551 2.085748 12 C 2.431239 3.600222 3.344649 9.973155 3.468411 13 C 3.306405 4.366742 2.962409 9.985087 4.271134 14 C 4.622079 5.864336 2.476475 10.042617 5.717524 15 C 5.742162 6.868064 3.183275 10.375369 6.750399 16 C 4.726278 6.417824 1.301853 8.886860 5.984799 17 C 6.033260 8.042551 2.304955 7.760770 7.351754 18 C 5.232266 7.346791 1.379421 6.863854 6.534459 19 C 8.173250 10.307443 6.484835 1.159361 9.022313 20 C 5.595443 7.824909 2.463132 5.389185 6.814862 21 C 6.471185 8.728869 3.725668 4.831384 7.652921 22 C 7.183342 9.437150 4.870680 3.508400 8.254211 23 C 7.121654 9.323018 5.081257 2.595483 8.092819 24 C 6.330825 8.477062 4.247755 3.511520 7.298208 25 C 5.517838 7.689188 2.868504 4.834466 6.619333 26 C 4.024356 4.287824 4.429092 11.333675 4.617036 27 C 4.372395 4.324784 5.201069 11.518750 4.693304 28 C 5.442094 4.869223 6.552438 12.836609 5.519272 29 C 6.135270 5.351701 7.218104 13.914620 6.206419 30 C 5.893334 5.317954 6.687396 13.771195 6.148711 31 C 4.906093 4.807191 5.354915 12.545101 5.404223 32 H 2.098215 2.150215 6.342874 9.564142 1.080494 33 H 3.232649 2.146600 6.114379 12.199593 3.145693 34 H 3.202240 4.927501 1.966941 8.146779 4.305337 35 H 5.104492 6.116480 3.317563 10.935909 6.145195 36 H 6.901344 8.940193 3.346978 7.715121 8.209223 37 H 6.826907 9.047413 4.063640 5.635278 8.037829 38 H 7.997703 10.237892 5.828307 3.487439 9.038802 39 H 6.603483 8.626266 4.888793 3.493176 7.444800 40 H 5.139423 7.188776 2.523420 5.649303 6.209970 41 H 4.155188 4.372986 4.953640 10.722327 4.479340 42 H 7.073278 6.061233 8.293280 14.919006 7.018068 43 H 6.690718 6.008204 7.443079 14.676160 6.926339 44 H 3.255770 3.979195 4.044524 10.890380 4.123805 45 H 2.502192 4.191022 2.731046 9.126968 3.740111 46 H 5.628953 6.876471 3.004048 9.653188 6.615567 47 H 6.645646 7.868867 3.484507 10.566656 7.719460 48 H 6.080902 6.860951 4.186623 11.334606 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762292 2.551278 1.564316 0.000000 15 C 5.832535 3.921636 2.558873 1.535388 0.000000 16 C 5.436211 2.965912 2.521940 1.506184 2.487806 17 C 7.210427 4.769459 4.811994 3.916855 4.687015 18 C 6.649007 4.352009 4.261481 3.669976 4.361555 19 C 10.301166 8.900629 8.905059 8.914998 9.277642 20 C 7.345721 5.317536 5.269169 4.933196 5.495946 21 C 8.312676 6.334463 6.497540 6.138744 6.788594 22 C 9.181234 7.409092 7.562008 7.335799 7.902914 23 C 9.185269 7.609028 7.601146 7.532382 7.942850 24 C 8.317304 6.786466 6.583940 6.592428 6.877356 25 C 7.354876 5.599167 5.334723 5.232527 5.566702 26 C 3.216468 2.511380 1.526214 2.538028 3.006612 27 C 3.576535 3.563395 2.531939 3.630153 3.686241 28 C 4.216911 4.698320 3.806014 4.781106 4.692907 29 C 4.543103 5.059322 4.349490 5.134539 5.135810 30 C 4.259470 4.380692 3.848675 4.428381 4.669341 31 C 3.604039 3.107281 2.563102 3.124892 3.632417 32 H 3.128629 4.454069 5.201111 6.624740 7.603790 33 H 1.080631 2.860860 3.519084 4.817729 5.829457 34 H 4.300702 2.633965 1.925159 2.514948 3.107307 35 H 4.893977 2.756400 2.167180 1.092588 2.155763 36 H 8.136104 5.727722 5.871001 4.953767 5.687202 37 H 8.550299 6.477424 6.781734 6.302586 7.069205 38 H 10.009008 8.260499 8.517890 8.265959 8.884858 39 H 8.570579 7.253326 6.931615 7.069098 7.214349 40 H 6.821235 5.133883 4.631727 4.609494 4.785458 41 H 3.857947 3.799339 2.721948 3.871907 3.835841 42 H 5.366758 6.103509 5.432286 6.186896 6.105143 43 H 4.927938 5.063785 4.697642 5.102191 5.382964 44 H 2.751293 1.090912 2.188850 2.817113 4.234469 45 H 3.312671 1.090596 2.180958 2.755732 4.191771 46 H 5.994961 4.213034 2.775188 2.167290 1.091779 47 H 6.796049 4.718851 3.511429 2.173522 1.092624 48 H 5.799540 4.243880 2.822653 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474780 4.229831 0.000000 21 C 4.716970 3.036165 2.503732 3.720639 1.399605 22 C 5.972828 4.412455 3.775677 2.454075 2.420639 23 C 6.317487 5.203860 4.268397 1.436124 2.793709 24 C 5.537283 4.937721 3.764165 2.455450 2.420117 25 C 4.154425 3.755272 2.486268 3.722423 1.399142 26 C 3.866664 6.242881 5.754611 10.281936 6.760440 27 C 4.885350 7.247012 6.567746 10.532138 7.383050 28 C 6.141404 8.539978 7.921682 11.870667 8.765022 29 C 6.585696 8.989283 8.557562 12.909192 9.551823 30 C 5.872032 8.206539 7.956218 12.714932 9.086101 31 C 4.524478 6.840030 6.597474 11.468018 7.751226 32 H 6.774310 7.957619 7.052835 8.817817 7.121573 33 H 5.701585 7.617227 7.188097 11.214200 8.035760 34 H 2.487023 4.230350 3.210627 7.090610 3.800893 35 H 2.119610 4.263431 4.327905 9.794817 5.699088 36 H 3.490989 1.079658 2.207286 6.609304 2.937696 37 H 4.822159 2.755158 2.728326 4.586173 2.159834 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179310 5.874421 4.633318 2.675160 3.403461 40 H 3.774508 4.019696 2.683992 4.596741 2.149218 41 H 4.908751 7.154323 6.300321 9.778813 6.929024 42 H 7.651475 10.057411 9.635885 13.929382 10.624357 43 H 6.513393 8.760461 8.651378 13.601950 9.856091 44 H 3.364947 5.100209 4.956954 9.801744 6.065848 45 H 2.568492 3.917392 3.500295 8.041186 4.420148 46 H 2.772273 4.813603 4.207719 8.592603 5.106680 47 H 2.698933 4.504277 4.415914 9.460066 5.607673 48 H 3.440137 5.718227 5.414467 10.252797 6.540371 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013329 9.053789 9.017384 7.926574 6.721327 27 C 8.694424 9.601428 9.366923 8.164342 7.084970 28 C 10.077652 10.985414 10.729320 9.507214 8.451368 29 C 10.826227 11.833639 11.705053 10.538866 9.401743 30 C 10.295033 11.402325 11.435769 10.363502 9.137752 31 C 8.936941 10.068062 10.160369 9.137837 7.880405 32 H 7.866692 8.298176 8.033260 7.295653 6.810088 33 H 9.035078 9.989336 10.047245 9.157478 8.112863 34 H 5.114257 5.997731 5.838535 4.730283 3.554192 35 H 6.792628 8.061670 8.388937 7.537092 6.164098 36 H 2.942401 4.260642 5.270330 5.276463 4.277075 37 H 1.084686 2.134244 3.386449 3.871061 3.400016 38 H 2.148073 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143893 1.083593 41 H 8.259319 9.051456 8.684886 7.429760 6.452057 42 H 11.904649 12.901148 12.745072 11.559524 10.443944 43 H 11.017383 12.176828 12.294176 11.268726 10.010365 44 H 7.000557 8.154989 8.480610 7.728988 6.503520 45 H 5.335883 6.428313 6.731727 6.032361 4.856146 46 H 6.466296 7.451879 7.321306 6.158914 4.928209 47 H 6.815226 7.969916 8.109999 7.133811 5.818956 48 H 7.846039 8.947717 8.940562 7.825795 6.543744 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593570 5.534360 6.330486 7.105617 7.152859 33 H 3.019781 3.469960 3.845129 3.858316 3.447580 34 H 3.197827 3.606701 4.991608 5.875736 5.636249 35 H 2.754178 4.036327 4.995207 5.050252 4.094280 36 H 7.295965 8.321789 9.609460 10.027790 9.200207 37 H 8.305052 9.126339 10.494352 11.127868 10.472505 38 H 10.023825 10.615955 12.000484 12.818256 12.341274 39 H 8.158870 8.213246 9.504313 10.629267 10.594890 40 H 5.918626 6.168136 7.513263 8.512990 8.339966 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163147 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975956 4.909023 4.966073 4.040700 45 H 3.460737 4.470270 5.690241 6.117326 5.424887 46 H 3.333223 3.681714 4.778975 5.486083 5.257827 47 H 4.013780 4.746865 5.674732 6.000396 5.437286 48 H 2.671093 3.207128 3.963401 4.282223 3.889823 31 32 33 34 35 31 C 0.000000 32 H 6.445922 0.000000 33 H 2.996490 4.159736 0.000000 34 H 4.437079 4.940148 4.869728 0.000000 35 H 2.818408 7.125873 4.747584 3.513630 0.000000 36 H 7.836484 8.765720 8.550605 5.269025 5.208829 37 H 9.093218 8.317878 9.210023 5.642252 6.802836 38 H 10.992907 9.038513 10.823468 7.017084 8.929196 39 H 9.444491 7.353352 9.433185 5.014714 8.076481 40 H 7.139862 6.469373 7.535088 2.781785 5.624277 41 H 3.366510 5.177400 4.032937 3.162783 4.519468 42 H 3.386876 7.870654 4.620459 6.928485 6.058370 43 H 2.134827 7.948890 3.989411 6.558164 4.566265 44 H 2.807693 5.157416 2.724684 3.622861 2.577267 45 H 4.108366 4.585920 3.808685 2.526592 3.065615 46 H 4.264093 7.361917 6.146347 2.675810 3.060784 47 H 4.441080 8.569704 6.762606 3.924963 2.517529 48 H 3.087272 7.838012 5.632249 3.766522 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728222 2.460338 0.000000 39 H 6.286951 4.955021 4.298850 0.000000 40 H 4.741847 4.295191 4.955271 2.475048 0.000000 41 H 8.230033 8.803039 10.088257 7.376125 5.490787 42 H 11.091918 12.211020 13.890076 11.609681 9.535665 43 H 9.704472 11.110600 13.083681 11.552953 9.254550 44 H 5.990849 6.998193 8.950579 8.256232 6.085217 45 H 4.823606 5.433631 7.239498 6.611073 4.565672 46 H 5.825035 6.905019 8.480393 6.379126 4.037486 47 H 5.396786 7.009162 8.906354 7.543239 5.144419 48 H 6.716272 8.127395 9.939370 8.087524 5.699642 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457457 5.962421 4.521263 0.000000 45 H 4.539018 7.172129 6.078913 1.773605 0.000000 46 H 3.520164 6.447677 6.092948 4.761681 4.400294 47 H 4.914623 6.921835 6.018960 4.921167 4.846921 48 H 3.562732 5.185068 4.589838 4.430094 4.751003 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729431 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987857909 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563358431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000020 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2597 2523. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3101 757. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000115 0.000000273 0.000000219 2 9 0.000000181 0.000000999 0.000000698 3 9 -0.000000189 0.000000856 0.000000062 4 8 0.000000099 0.000000036 -0.000000117 5 7 0.000000425 0.000000008 0.000000593 6 7 0.000000400 -0.000000233 0.000000266 7 7 0.000000722 -0.000000187 0.000000959 8 7 -0.000000072 -0.000000058 -0.000000323 9 7 -0.000000246 -0.000001678 -0.000000928 10 6 0.000000388 -0.000000256 0.000000208 11 6 0.000000553 0.000000097 0.000000823 12 6 0.000000127 0.000000270 0.000000367 13 6 -0.000000084 0.000000267 0.000000383 14 6 -0.000000322 0.000000333 -0.000000116 15 6 -0.000000288 0.000000700 -0.000000080 16 6 0.000000147 -0.000000059 -0.000000066 17 6 -0.000000369 -0.000000124 0.000000025 18 6 0.000000004 -0.000000164 -0.000000855 19 6 -0.000000428 -0.000001579 -0.000001546 20 6 -0.000000159 -0.000000653 -0.000000382 21 6 0.000000034 -0.000001015 0.000000162 22 6 0.000000214 -0.000001223 -0.000000634 23 6 -0.000000094 -0.000001218 -0.000000694 24 6 -0.000000153 -0.000001125 -0.000000404 25 6 0.000000205 -0.000000924 -0.000000728 26 6 0.000000005 0.000000623 0.000000406 27 6 0.000000015 0.000000620 -0.000000040 28 6 -0.000000323 0.000000957 0.000000117 29 6 0.000000009 0.000001094 0.000000563 30 6 0.000000244 0.000001196 0.000000406 31 6 -0.000000008 0.000000906 0.000000442 32 1 0.000000476 -0.000000624 0.000000499 33 1 0.000000269 0.000000407 0.000000802 34 1 -0.000000233 -0.000000008 -0.000000211 35 1 0.000000004 0.000000548 0.000000302 36 1 -0.000000079 -0.000000372 -0.000000169 37 1 0.000000071 -0.000000901 -0.000000259 38 1 0.000000002 -0.000001344 -0.000000720 39 1 -0.000000389 -0.000001079 -0.000000985 40 1 -0.000000301 -0.000000620 -0.000000673 41 1 -0.000000094 0.000000363 0.000000005 42 1 -0.000000091 0.000001301 0.000000581 43 1 0.000000099 0.000001367 0.000000781 44 1 0.000000306 0.000000225 0.000000652 45 1 0.000000107 -0.000000134 0.000000480 46 1 -0.000000384 0.000000463 -0.000000422 47 1 -0.000000353 0.000000784 -0.000000285 48 1 -0.000000335 0.000000889 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001678 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000548 RMS 0.000000146 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= 7.28D-12 DEPred=-1.01D-10 R=-7.19D-02 Trust test=-7.19D-02 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00001 0.00004 0.00081 0.00214 Eigenvalues --- 0.00377 0.00409 0.00591 0.00827 0.00873 Eigenvalues --- 0.01072 0.01215 0.01423 0.01652 0.01683 Eigenvalues --- 0.01761 0.01887 0.01933 0.02006 0.02053 Eigenvalues --- 0.02089 0.02140 0.02193 0.02199 0.02213 Eigenvalues --- 0.02238 0.02276 0.02341 0.02524 0.02607 Eigenvalues --- 0.02701 0.02806 0.02913 0.03088 0.03684 Eigenvalues --- 0.04320 0.04507 0.04729 0.05060 0.05205 Eigenvalues --- 0.05455 0.05568 0.05866 0.06149 0.06732 Eigenvalues --- 0.07043 0.07787 0.08299 0.09060 0.09750 Eigenvalues --- 0.10262 0.11814 0.12369 0.12763 0.13598 Eigenvalues --- 0.13697 0.14644 0.14842 0.15386 0.15535 Eigenvalues --- 0.15631 0.15789 0.15914 0.15988 0.16217 Eigenvalues --- 0.16492 0.17110 0.17820 0.18218 0.18929 Eigenvalues --- 0.19528 0.19740 0.20212 0.21340 0.21890 Eigenvalues --- 0.22307 0.22453 0.22916 0.23494 0.23850 Eigenvalues --- 0.24213 0.24892 0.25235 0.25385 0.26191 Eigenvalues --- 0.27504 0.27839 0.29229 0.29344 0.30563 Eigenvalues --- 0.31499 0.31873 0.32441 0.32822 0.33335 Eigenvalues --- 0.34120 0.34258 0.34575 0.34715 0.34913 Eigenvalues --- 0.35132 0.35369 0.35480 0.35535 0.35595 Eigenvalues --- 0.35723 0.35817 0.36131 0.36566 0.36748 Eigenvalues --- 0.37074 0.37806 0.37884 0.38716 0.41033 Eigenvalues --- 0.42121 0.42411 0.43142 0.44173 0.45032 Eigenvalues --- 0.45817 0.46380 0.47022 0.47161 0.47939 Eigenvalues --- 0.48685 0.49158 0.49424 0.49883 0.51755 Eigenvalues --- 0.52368 0.53434 0.55171 0.59800 0.60475 Eigenvalues --- 0.62433 0.71085 1.25506 Eigenvalue 1 is 1.29D-12 Eigenvector: D30 D32 A85 D31 D75 1 0.25236 0.22657 -0.20907 0.20741 0.20638 D48 D73 D36 D33 D15 1 -0.20577 0.20022 0.19388 0.19249 0.19017 Eigenvalue 2 is 5.26D-06 Eigenvector: D55 D54 D56 D63 D67 1 -0.26472 -0.24803 -0.23096 0.21908 0.18903 D61 D58 D60 D57 D65 1 -0.18830 -0.18283 -0.17160 -0.16613 0.16119 Eigenvalue 3 is 3.90D-05 Eigenvector: A85 D5 D6 D7 D76 1 0.32082 0.30312 0.28568 0.23716 0.16821 D59 D58 D57 D14 D62 1 0.16578 0.16215 0.15981 -0.15490 0.14680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 150 149 148 147 146 RFO step: Lambda=-1.53764946D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.42013 0.16926 -0.33022 0.02078 0.72004 Iteration 1 RMS(Cart)= 0.00014702 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00001 0.00001 3.24843 R3 2.56285 0.00000 0.00000 -0.00002 -0.00002 2.56283 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64896 R6 1.83714 0.00000 0.00000 -0.00001 -0.00001 1.83714 R7 2.55464 0.00000 0.00000 0.00003 0.00003 2.55467 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00002 -0.00002 2.73067 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56901 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46015 0.00000 0.00000 0.00001 0.00001 2.46015 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60674 R15 2.19087 0.00000 0.00000 0.00001 0.00001 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93606 0.00000 0.00000 -0.00002 -0.00002 2.93605 R19 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88411 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 -0.00001 -0.00001 2.58120 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00002 -0.00002 2.78691 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 -0.00002 -0.00002 2.64485 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61833 0.00000 0.00000 0.00002 0.00001 2.61835 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 -0.00001 -0.00001 2.61950 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00001 0.00001 2.61782 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00002 0.00002 1.56226 A2 1.86724 0.00000 0.00000 0.00003 0.00003 1.86726 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 -0.00004 -0.00004 2.10678 A5 2.26125 0.00000 0.00000 0.00004 0.00004 2.26128 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00002 0.00002 1.78505 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95886 A9 2.01128 0.00000 0.00000 -0.00002 -0.00002 2.01127 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00002 0.00002 2.14995 A12 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A13 2.14404 0.00000 0.00000 -0.00001 -0.00001 2.14403 A14 2.20988 0.00000 0.00000 0.00002 0.00002 2.20990 A15 1.95484 0.00000 0.00000 -0.00002 -0.00002 1.95482 A16 1.90602 0.00000 0.00000 -0.00002 -0.00002 1.90600 A17 1.85571 0.00000 0.00000 -0.00001 -0.00001 1.85570 A18 1.92853 0.00000 0.00000 0.00002 0.00002 1.92856 A19 1.91802 0.00000 0.00000 0.00002 0.00002 1.91804 A20 1.89863 0.00000 0.00000 0.00001 0.00000 1.89864 A21 1.91665 0.00000 0.00000 0.00002 0.00002 1.91667 A22 1.92922 0.00000 0.00000 0.00001 0.00001 1.92923 A23 1.86681 0.00000 0.00000 -0.00001 -0.00001 1.86680 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91667 A25 1.90680 0.00000 0.00000 -0.00001 -0.00001 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94220 A28 1.92728 0.00000 0.00000 0.00002 0.00002 1.92730 A29 1.88481 0.00000 0.00000 -0.00002 -0.00002 1.88479 A30 1.91556 0.00000 0.00000 0.00003 0.00003 1.91558 A31 1.90362 0.00000 0.00000 -0.00002 -0.00002 1.90360 A32 1.88922 0.00000 0.00000 -0.00002 -0.00002 1.88921 A33 1.92021 0.00000 0.00000 0.00002 0.00002 1.92023 A34 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92793 A35 1.92804 0.00000 0.00000 -0.00002 -0.00002 1.92802 A36 1.89996 0.00000 0.00000 0.00001 0.00001 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89505 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 -0.00002 -0.00002 1.98438 A40 2.14171 0.00000 0.00000 -0.00001 -0.00001 2.14170 A41 2.15701 0.00000 0.00000 0.00002 0.00002 2.15704 A42 1.92615 0.00000 0.00000 -0.00002 -0.00002 1.92613 A43 2.11201 0.00000 0.00000 0.00003 0.00003 2.11204 A44 2.24476 0.00000 0.00000 -0.00001 -0.00001 2.24475 A45 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 -0.00001 -0.00001 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 0.00001 0.00001 2.07857 A51 2.10682 0.00000 0.00000 -0.00001 -0.00001 2.10681 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00001 0.00001 2.07750 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 -0.00001 -0.00001 2.09239 A58 2.09504 0.00000 0.00000 0.00000 0.00001 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 -0.00001 -0.00001 2.08348 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09383 A66 2.09788 0.00000 0.00000 0.00001 0.00001 2.09788 A67 2.14016 0.00000 0.00000 -0.00001 -0.00002 2.14014 A68 2.04462 0.00000 0.00000 0.00001 0.00001 2.04463 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00001 0.00001 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12021 0.00000 0.00000 0.00001 0.00001 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 -0.00001 -0.00001 2.11988 A80 2.08219 0.00000 0.00000 0.00001 0.00001 2.08220 A81 2.08492 0.00000 0.00000 -0.00001 -0.00001 2.08491 A82 2.05093 0.00000 0.00000 0.00001 0.00001 2.05094 A83 2.14729 0.00000 0.00000 -0.00001 -0.00001 2.14729 A84 3.14011 0.00000 0.00000 0.00002 0.00002 3.14013 A85 3.14382 0.00000 0.00000 -0.00001 -0.00001 3.14381 D1 -0.00064 0.00000 0.00000 -0.00001 -0.00001 -0.00065 D2 3.12913 0.00000 0.00000 0.00010 0.00010 3.12922 D3 0.00839 0.00000 0.00000 0.00001 0.00001 0.00840 D4 -3.11024 0.00000 0.00000 -0.00002 -0.00002 -3.11026 D5 1.21051 0.00000 -0.00001 -0.00005 -0.00006 1.21045 D6 -0.90691 0.00000 -0.00001 -0.00006 -0.00007 -0.90698 D7 -3.00543 0.00000 -0.00001 -0.00006 -0.00006 -3.00550 D8 0.00667 0.00000 0.00000 0.00006 0.00005 0.00673 D9 3.08190 0.00000 0.00000 0.00004 0.00004 3.08195 D10 -0.00844 0.00000 0.00000 -0.00004 -0.00004 -0.00848 D11 3.13698 0.00000 0.00000 -0.00006 -0.00006 3.13692 D12 -3.07602 0.00000 0.00000 -0.00002 -0.00002 -3.07605 D13 0.06940 0.00000 0.00000 -0.00004 -0.00004 0.06936 D14 -1.60700 0.00000 0.00000 0.00005 0.00005 -1.60695 D15 2.53411 0.00000 0.00000 0.00005 0.00004 2.53415 D16 0.48832 0.00000 0.00000 0.00006 0.00006 0.48837 D17 1.45348 0.00000 0.00000 0.00003 0.00003 1.45351 D18 -0.68860 0.00000 0.00000 0.00003 0.00003 -0.68857 D19 -2.73439 0.00000 0.00000 0.00004 0.00004 -2.73435 D20 -0.00301 0.00000 0.00000 -0.00005 -0.00005 -0.00306 D21 3.13176 0.00000 0.00000 -0.00001 -0.00001 3.13175 D22 -0.00182 0.00000 0.00000 0.00003 0.00003 -0.00178 D23 -3.13646 0.00000 0.00000 -0.00001 -0.00001 -3.13648 D24 0.00606 0.00000 0.00000 0.00001 0.00001 0.00607 D25 -3.13954 0.00000 0.00000 0.00002 0.00002 -3.13952 D26 -0.00733 0.00000 0.00000 0.00001 0.00001 -0.00731 D27 -3.13697 0.00000 0.00000 -0.00010 -0.00010 -3.13707 D28 0.01421 0.00000 0.00000 -0.00001 -0.00001 0.01420 D29 -3.13896 0.00000 0.00000 -0.00004 -0.00003 -3.13899 D30 0.92560 0.00000 0.00000 -0.00012 -0.00012 0.92549 D31 3.05053 0.00000 0.00000 -0.00010 -0.00010 3.05043 D32 -1.11677 0.00000 0.00000 -0.00010 -0.00011 -1.11687 D33 3.05485 0.00000 0.00000 -0.00014 -0.00014 3.05471 D34 -1.10340 0.00000 0.00000 -0.00012 -0.00012 -1.10352 D35 1.01249 0.00000 0.00000 -0.00013 -0.00013 1.01236 D36 -1.13295 0.00000 0.00000 -0.00010 -0.00011 -1.13305 D37 0.99198 0.00000 0.00000 -0.00009 -0.00009 0.99189 D38 3.10787 0.00000 0.00000 -0.00009 -0.00010 3.10777 D39 -1.02884 0.00000 0.00000 0.00002 0.00002 -1.02882 D40 1.10300 0.00000 0.00000 0.00007 0.00007 1.10307 D41 -3.11761 0.00000 0.00000 0.00005 0.00005 -3.11757 D42 3.13694 0.00000 0.00000 -0.00001 -0.00001 3.13693 D43 -1.01440 0.00000 0.00000 0.00004 0.00004 -1.01436 D44 1.04817 0.00000 0.00000 0.00002 0.00002 1.04819 D45 1.03324 0.00000 0.00000 0.00001 0.00000 1.03324 D46 -3.11810 0.00000 0.00000 0.00006 0.00005 -3.11805 D47 -1.05553 0.00000 0.00000 0.00004 0.00003 -1.05550 D48 -0.03568 0.00000 0.00001 0.00008 0.00009 -0.03559 D49 -3.14106 0.00000 0.00000 0.00002 0.00003 -3.14103 D50 2.03797 0.00000 0.00001 0.00009 0.00010 2.03807 D51 -1.06741 0.00000 0.00000 0.00004 0.00004 -1.06737 D52 -2.13562 0.00000 0.00001 0.00008 0.00009 -2.13553 D53 1.04219 0.00000 0.00001 0.00002 0.00003 1.04221 D54 1.00220 0.00000 0.00000 0.00011 0.00011 1.00231 D55 3.10025 0.00000 0.00000 0.00012 0.00012 3.10037 D56 -1.08982 0.00000 0.00000 0.00011 0.00011 -1.08971 D57 -1.13642 0.00000 0.00000 0.00006 0.00006 -1.13636 D58 0.96164 0.00000 0.00000 0.00007 0.00008 0.96171 D59 3.05476 0.00000 0.00000 0.00006 0.00006 3.05482 D60 3.07976 0.00000 0.00000 0.00007 0.00008 3.07984 D61 -1.10537 0.00000 0.00000 0.00009 0.00009 -1.10528 D62 0.98775 0.00000 0.00000 0.00007 0.00008 0.98783 D63 2.36327 0.00000 0.00001 -0.00016 -0.00015 2.36313 D64 -0.79132 0.00000 0.00001 -0.00004 -0.00003 -0.79135 D65 -1.77248 0.00000 0.00001 -0.00012 -0.00011 -1.77259 D66 1.35611 0.00000 0.00001 0.00000 0.00001 1.35612 D67 0.30341 0.00000 0.00001 -0.00013 -0.00012 0.30328 D68 -2.85119 0.00000 0.00001 -0.00001 0.00000 -2.85119 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13977 0.00000 0.00000 0.00003 0.00003 3.13979 D71 3.10201 0.00000 0.00000 0.00002 0.00002 3.10204 D72 -0.02701 0.00000 0.00000 0.00006 0.00005 -0.02696 D73 2.82941 0.00000 -0.00001 -0.00001 -0.00002 2.82939 D74 -0.31146 0.00000 -0.00001 -0.00003 -0.00004 -0.31150 D75 -0.32532 0.00000 -0.00001 -0.00004 -0.00005 -0.32537 D76 2.81698 0.00000 -0.00001 -0.00006 -0.00007 2.81691 D77 3.12944 0.00000 0.00000 -0.00002 -0.00001 3.12942 D78 -0.03279 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01287 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00002 0.00002 3.10812 D81 -3.13303 0.00000 0.00000 0.00001 0.00001 -3.13302 D82 0.00338 0.00000 0.00000 0.00002 0.00002 0.00340 D83 0.00926 0.00000 0.00000 -0.00001 -0.00001 0.00925 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13869 0.00000 0.00000 0.00003 0.00003 3.13871 D87 -3.11393 0.00000 0.00000 -0.00001 -0.00001 -3.11394 D88 0.01748 0.00000 0.00000 0.00001 0.00001 0.01749 D89 3.14010 0.00000 0.00000 -0.00001 0.00000 3.14010 D90 0.00201 0.00000 0.00000 -0.00002 -0.00002 0.00200 D91 0.00865 0.00000 0.00000 -0.00002 -0.00002 0.00863 D92 -3.12944 0.00000 0.00000 -0.00003 -0.00003 -3.12948 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D95 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D96 3.13827 0.00000 0.00000 0.00002 0.00002 3.13830 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 -0.00001 -0.00001 -3.13654 D99 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D100 0.00281 0.00000 0.00000 -0.00002 -0.00002 0.00279 D101 -3.10662 0.00000 0.00000 -0.00004 -0.00004 -3.10667 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00001 0.00001 0.00071 D104 3.13225 0.00000 0.00000 0.00006 0.00006 3.13230 D105 -0.02620 0.00000 0.00000 0.00003 0.00004 -0.02616 D106 3.10458 0.00000 0.00000 0.00006 0.00006 3.10465 D107 -3.13262 0.00000 0.00000 -0.00002 -0.00002 -3.13264 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 -0.00001 -0.00001 3.14066 D110 0.00093 0.00000 0.00000 -0.00002 -0.00002 0.00091 D111 0.00921 0.00000 0.00000 -0.00006 -0.00006 0.00915 D112 -3.13053 0.00000 0.00000 -0.00007 -0.00007 -3.13060 D113 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D114 -0.00109 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D115 -0.00146 0.00000 0.00000 0.00002 0.00002 -0.00144 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 -0.00003 -0.00003 3.14130 D119 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13974 D120 0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00122 D121 3.13231 0.00000 0.00000 0.00001 0.00001 3.13232 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 0.00000 0.00004 0.00004 -0.00865 D124 -3.13967 0.00000 0.00000 0.00002 0.00002 -3.13966 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000619 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-7.258574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988398 7.925218 6.666703 2 9 0 -2.032112 10.800140 2.837470 3 9 0 2.387475 9.510232 -0.021646 4 8 0 1.076024 8.398752 4.442480 5 7 0 1.120299 11.153768 5.092996 6 7 0 2.125708 10.890794 5.957612 7 7 0 2.739764 12.499653 4.489922 8 7 0 -0.505092 7.357725 6.483443 9 7 0 3.779242 4.284777 11.994709 10 6 0 3.068320 11.722454 5.555822 11 6 0 1.508267 12.107763 4.226088 12 6 0 -0.107285 10.392640 5.135166 13 6 0 -0.066008 9.168014 4.179898 14 6 0 -1.360395 8.308837 4.362861 15 6 0 -1.357518 7.090871 3.427997 16 6 0 -1.491029 7.852990 5.792452 17 6 0 -2.205287 7.240833 8.035388 18 6 0 -0.886332 7.012556 7.763417 19 6 0 2.992942 4.750010 11.280974 20 6 0 0.113092 6.438066 8.683228 21 6 0 -0.103979 6.415956 10.065710 22 6 0 0.834656 5.861043 10.920603 23 6 0 2.016573 5.324477 10.398291 24 6 0 2.249065 5.351084 9.019422 25 6 0 1.301560 5.904798 8.172585 26 6 0 0.048609 9.657518 2.738872 27 6 0 1.174500 9.344614 1.979753 28 6 0 1.292096 9.826433 0.685940 29 6 0 0.322182 10.622813 0.099356 30 6 0 -0.806628 10.941956 0.845715 31 6 0 -0.922046 10.458256 2.137381 32 1 0 4.026089 11.775053 6.053197 33 1 0 0.868788 12.478532 3.437832 34 1 0 0.945813 7.984870 5.312459 35 1 0 -2.220378 8.939373 4.124967 36 1 0 -2.753115 7.028156 8.941099 37 1 0 -1.004527 6.852110 10.484431 38 1 0 0.662336 5.849120 11.990734 39 1 0 3.167120 4.937334 8.618066 40 1 0 1.476021 5.922997 7.103281 41 1 0 1.956036 8.733282 2.410340 42 1 0 0.450651 10.983041 -0.914058 43 1 0 -1.597161 11.561135 0.438741 44 1 0 -0.943540 11.046088 4.882650 45 1 0 -0.223741 10.055616 6.165820 46 1 0 -0.469711 6.482061 3.610013 47 1 0 -2.246452 6.478214 3.596122 48 1 0 -1.351856 7.410986 2.383659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882897 0.000000 3 F 8.726185 5.419516 0.000000 4 O 4.657352 4.243021 4.783693 0.000000 5 N 5.457241 3.892319 5.519648 2.831121 0.000000 6 N 5.954119 5.199133 6.142150 3.099635 1.351875 7 N 7.646939 5.328203 5.423559 4.425796 2.190382 8 N 2.553907 5.241672 7.437501 2.783738 4.357199 9 N 9.351011 12.652147 13.177071 9.014895 10.093893 10 C 7.234424 5.852736 6.038678 4.031844 2.081442 11 C 6.608349 4.021495 5.056028 3.740377 1.346163 12 C 4.090794 3.024967 5.796135 2.419839 1.445010 13 C 4.033498 2.886436 4.877465 1.401767 2.486824 14 C 2.846972 2.997434 5.891840 2.439377 3.844551 15 C 3.720903 3.816081 5.637226 2.943103 5.041719 16 C 1.735409 4.208370 7.182825 2.951278 4.266545 17 C 1.718994 6.302143 9.547744 5.001676 5.918467 18 C 2.540554 6.318509 8.807008 4.098902 5.320465 19 C 8.194502 11.538977 12.279068 7.984540 9.099779 20 C 3.987134 7.602794 9.507148 4.770270 6.011829 21 C 4.706484 8.670999 10.841432 6.078207 6.976648 22 C 6.080479 9.896973 11.638756 6.961630 7.877533 23 C 6.763012 10.175497 11.235355 6.768122 7.932849 24 C 6.292255 9.286400 9.952818 5.622517 7.096624 25 C 4.975290 7.971273 9.017970 4.492700 6.088384 26 C 5.258530 2.375859 3.621111 2.354221 2.988174 27 C 6.427434 3.624444 2.346132 2.639958 3.601147 28 C 7.596498 4.077688 1.341833 4.024494 4.605809 29 C 7.833710 3.615441 2.349024 4.937353 5.084815 30 C 6.909756 2.342864 3.606167 4.790510 4.668759 31 C 5.585773 1.356192 4.063628 3.680669 3.659313 32 H 8.025001 6.927710 6.687166 4.764106 3.122755 33 H 6.784995 3.404799 4.804706 4.206765 2.134906 34 H 4.161196 4.787416 5.732172 0.972171 3.181277 35 H 2.842321 2.270583 6.225158 3.355495 4.123196 36 H 2.456208 7.211241 10.626249 6.064521 6.843384 37 H 4.434225 8.667115 11.355569 6.574646 7.217113 38 H 6.781101 10.749646 12.675848 7.977963 8.713656 39 H 7.115171 9.737546 9.806318 5.812883 7.433684 40 H 4.912283 7.368220 8.028922 3.656395 5.615047 41 H 6.573966 4.512169 2.589276 2.239626 3.708619 42 H 8.868217 4.502391 2.591688 5.980145 6.046674 43 H 7.344586 2.553859 4.505051 5.759905 5.404870 44 H 4.135712 2.329859 6.124266 3.358687 2.077323 45 H 3.526019 3.860368 6.737999 2.721119 2.040425 46 H 4.215429 4.656578 5.524697 2.599231 5.152885 47 H 3.474590 4.393237 6.614730 3.929839 5.952852 48 H 4.613802 3.486410 4.916800 3.333021 5.240274 6 7 8 9 10 6 N 0.000000 7 N 2.262655 0.000000 8 N 4.436235 6.398644 0.000000 9 N 9.100559 11.175264 7.627095 0.000000 10 C 1.319701 1.359459 5.716696 9.863251 0.000000 11 C 2.204637 1.319004 5.631352 11.256461 2.085767 12 C 2.431220 3.600212 3.344669 9.973185 3.468403 13 C 3.306336 4.366725 2.962476 9.985150 4.271106 14 C 4.621974 5.864331 2.476495 10.042611 5.717469 15 C 5.742058 6.868066 3.183330 10.375405 6.750351 16 C 4.726132 6.417762 1.301856 8.886839 5.984681 17 C 6.032983 8.042328 2.304963 7.760740 7.351469 18 C 5.232021 7.346602 1.379426 6.863832 6.534208 19 C 8.173096 10.307252 6.484807 1.159366 9.022085 20 C 5.595212 7.824708 2.463124 5.389176 6.814602 21 C 6.470869 8.728554 3.725649 4.831394 7.652548 22 C 7.183069 9.436854 4.870664 3.508405 8.253863 23 C 7.121476 9.322820 5.081232 2.595483 8.092576 24 C 6.330741 8.476980 4.247726 3.511522 7.298086 25 C 5.517742 7.689119 2.868482 4.834461 6.619215 26 C 4.024376 4.287916 4.429159 11.333777 4.617123 27 C 4.372509 4.324960 5.201152 11.518940 4.693501 28 C 5.442270 4.869510 6.552515 12.836826 5.519567 29 C 6.135446 5.352038 7.218155 13.914791 6.206731 30 C 5.893447 5.318230 6.687422 13.771286 6.148944 31 C 4.906125 4.807350 5.354942 12.545154 5.404346 32 H 2.098213 2.150233 6.342673 9.563824 1.080495 33 H 3.232654 2.146600 6.114406 12.199529 3.145708 34 H 3.201994 4.927280 1.967140 8.146869 4.305089 35 H 5.104419 6.116518 3.317563 10.935883 6.145178 36 H 6.901020 8.939909 3.346983 7.715073 8.208876 37 H 6.826524 9.047021 4.063617 5.635298 8.037383 38 H 7.997405 10.237552 5.828295 3.487448 9.038412 39 H 6.603502 8.626289 4.888767 3.493171 7.444793 40 H 5.139422 7.188817 2.523382 5.649306 6.209972 41 H 4.155333 4.373151 4.953734 10.722565 4.479552 42 H 7.073484 6.061613 8.293333 14.919199 7.018423 43 H 6.690819 6.008478 7.443097 14.676222 6.926562 44 H 3.255756 3.979173 4.044601 10.890426 4.123791 45 H 2.502156 4.190980 2.731054 9.127015 3.740069 46 H 5.628885 6.876510 3.004104 9.653227 6.615554 47 H 6.645546 7.868860 3.484609 10.566760 7.719409 48 H 6.080761 6.860921 4.186654 11.334621 6.941853 11 12 13 14 15 11 C 0.000000 12 C 2.525485 0.000000 13 C 3.335056 1.553689 0.000000 14 C 4.762327 2.551269 1.564320 0.000000 15 C 5.832570 3.921631 2.558882 1.535389 0.000000 16 C 5.436208 2.965906 2.521964 1.506185 2.487830 17 C 7.210288 4.769359 4.812000 3.916877 4.687136 18 C 6.648904 4.351963 4.261518 3.669995 4.361652 19 C 10.301077 8.900654 8.905123 8.914992 9.277681 20 C 7.345616 5.317516 5.269220 4.933206 5.496026 21 C 8.312472 6.334374 6.497542 6.138735 6.788675 22 C 9.181055 7.409042 7.562034 7.335797 7.902989 23 C 9.185174 7.609043 7.601206 7.532379 7.942898 24 C 8.317304 6.786539 6.584035 6.592425 6.877379 25 C 7.354885 5.599240 5.334826 5.232533 5.566738 26 C 3.216537 2.511361 1.526207 2.538025 3.006620 27 C 3.576649 3.563420 2.531933 3.630114 3.686174 28 C 4.217089 4.698347 3.806009 4.781061 4.692828 29 C 4.543324 5.059328 4.349478 5.134494 5.135744 30 C 4.259668 4.380664 3.848658 4.428350 4.669316 31 C 3.604163 3.107227 2.563084 3.124886 3.632438 32 H 3.128650 4.454057 5.201073 6.624658 7.603714 33 H 1.080625 2.860875 3.519096 4.817809 5.829530 34 H 4.300558 2.633971 1.925176 2.515012 3.107372 35 H 4.894048 2.756384 2.167165 1.092584 2.155749 36 H 8.135915 5.727591 5.870995 4.953795 5.687347 37 H 8.550022 6.477271 6.781694 6.302565 7.069290 38 H 10.008793 8.260430 8.517905 8.265960 8.884943 39 H 8.570666 7.253460 6.931746 7.069101 7.214353 40 H 6.821335 5.134009 4.631864 4.609490 4.785456 41 H 3.858052 3.799400 2.721946 3.871848 3.835724 42 H 5.366996 6.103521 5.432278 6.186850 6.105072 43 H 4.928132 5.063745 4.697628 5.102177 5.382968 44 H 2.751288 1.090908 2.188855 2.817178 4.234517 45 H 3.312661 1.090595 2.180964 2.755700 4.191758 46 H 5.995037 4.213084 2.775264 2.167304 1.091778 47 H 6.796071 4.718837 3.511432 2.173515 1.092620 48 H 5.799531 4.243820 2.822592 2.173350 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432213 0.000000 18 C 2.226362 1.365914 0.000000 19 C 7.736818 6.615105 5.704479 0.000000 20 C 3.596082 2.537521 1.474768 4.229817 0.000000 21 C 4.716960 3.036137 2.503710 3.720640 1.399595 22 C 5.972821 4.412430 3.775660 2.454070 2.420631 23 C 6.317468 5.203829 4.268375 1.436119 2.793700 24 C 5.537253 4.937684 3.764140 2.455455 2.420111 25 C 4.154400 3.755235 2.486245 3.722417 1.399138 26 C 3.866673 6.242875 5.754649 10.282035 6.760503 27 C 4.885351 7.247038 6.567822 10.532323 7.383169 28 C 6.141394 8.539988 7.921750 11.870875 8.765141 29 C 6.585666 8.989243 8.557587 12.909351 9.551895 30 C 5.871995 8.206458 7.956201 12.715013 9.086117 31 C 4.524455 6.839956 6.597454 11.468064 7.751230 32 H 6.774154 7.957278 7.052525 8.817498 7.121239 33 H 5.701632 7.617148 7.188047 11.214141 8.035701 34 H 2.487164 4.230527 3.210816 7.090714 3.801067 35 H 2.119595 4.263409 4.327888 9.794789 5.699067 36 H 3.491016 1.079658 2.207274 6.609246 2.937660 37 H 4.822148 2.755131 2.728302 4.586182 2.159823 38 H 6.860843 5.079851 4.649964 2.672738 3.404133 39 H 6.179279 5.874383 4.633297 2.675165 3.403458 40 H 3.774458 4.019645 2.683958 4.596745 2.149210 41 H 4.908753 7.154381 6.300427 9.779047 6.929184 42 H 7.651445 10.057370 9.635913 13.929562 10.624436 43 H 6.513357 8.760357 8.651342 13.602003 9.856083 44 H 3.365019 5.100168 4.956961 9.801787 6.065866 45 H 2.568459 3.917245 3.500221 8.041225 4.420121 46 H 2.772287 4.813720 4.207821 8.592649 5.106771 47 H 2.698988 4.504483 4.416084 9.460174 5.607826 48 H 3.440146 5.718333 5.414541 10.252818 6.540429 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.408044 1.399157 0.000000 24 C 2.786662 2.423860 1.398584 0.000000 25 C 2.412623 2.787744 2.408689 1.386181 0.000000 26 C 8.013337 9.053829 9.017473 7.926708 6.721460 27 C 8.694495 9.601539 9.367089 8.164552 7.085170 28 C 10.077721 10.985531 10.729503 9.507442 8.451577 29 C 10.826241 11.833700 11.705186 10.539051 9.401908 30 C 10.294985 11.402318 11.435831 10.363619 9.137857 31 C 8.936880 10.068036 10.160404 9.137923 7.880488 32 H 7.866235 8.297734 8.032927 7.295456 6.809902 33 H 9.034925 9.989203 10.047183 9.157501 8.112900 34 H 5.114387 5.997856 5.838656 4.730420 3.554374 35 H 6.792585 8.061638 8.388910 7.537070 6.164081 36 H 2.942356 4.260597 5.270280 5.276411 4.277024 37 H 1.084686 2.134257 3.386462 3.871071 3.400010 38 H 2.148082 1.083982 2.155246 3.405061 3.871688 39 H 3.870670 3.405187 2.154724 1.084020 2.148198 40 H 3.393435 3.871322 3.392272 2.143893 1.083595 41 H 8.259440 9.051619 8.685100 7.430013 6.452296 42 H 11.904671 12.901221 12.745222 11.559725 10.444121 43 H 11.017304 12.176790 12.294210 11.268819 10.010448 44 H 7.000507 8.154970 8.480648 7.729080 6.503615 45 H 5.335786 6.428265 6.731752 6.032448 4.856226 46 H 6.466387 7.451964 7.321361 6.158942 4.928255 47 H 6.815397 7.970078 8.110117 7.133883 5.819038 48 H 7.846094 8.947769 8.940590 7.825802 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393485 0.000000 28 C 2.406101 1.385616 0.000000 29 C 2.823771 2.428195 1.385292 0.000000 30 C 2.442387 2.786111 2.382134 1.390366 0.000000 31 C 1.394684 2.379191 2.721820 2.393476 1.384084 32 H 5.593662 5.534577 6.330821 7.105970 7.153117 33 H 3.019828 3.470000 3.845221 3.858483 3.447776 34 H 3.197824 3.606678 4.991587 5.875721 5.636240 35 H 2.754141 4.036255 4.995123 5.050161 4.094206 36 H 7.295946 8.321807 9.609461 10.027734 9.200103 37 H 8.305004 9.126351 10.494356 11.127810 10.472385 38 H 10.023847 10.616050 12.000582 12.818296 12.341243 39 H 8.159055 8.213516 9.504611 10.629523 10.595074 40 H 5.918803 6.168381 7.513515 8.513201 8.340118 41 H 2.144860 1.081634 2.146940 3.403007 3.867636 42 H 3.906730 3.403313 2.146104 1.083178 2.163155 43 H 3.409240 3.869081 3.379069 2.163217 1.083491 44 H 2.740123 3.975918 4.908972 4.965997 4.040599 45 H 3.460727 4.470320 5.690288 6.117331 5.424839 46 H 3.333327 3.681764 4.779016 5.486131 5.257900 47 H 4.013745 4.746768 5.674597 6.000246 5.437170 48 H 2.671027 3.206950 3.963220 4.282088 3.889768 31 32 33 34 35 31 C 0.000000 32 H 6.446054 0.000000 33 H 2.996627 4.159756 0.000000 34 H 4.437077 4.939866 4.869615 0.000000 35 H 2.818363 7.125833 4.747710 3.513684 0.000000 36 H 7.836389 8.765308 8.550481 5.269193 5.208809 37 H 9.093093 8.317349 9.209804 5.642364 6.802775 38 H 10.992860 9.038023 10.823301 7.017203 8.929165 39 H 9.444635 7.353284 9.433282 5.014850 8.076471 40 H 7.139991 6.469319 7.535203 2.781994 5.624255 41 H 3.366511 5.177635 4.032958 3.162746 4.519386 42 H 3.386882 7.871066 4.620636 6.928472 6.058279 43 H 2.134830 7.949140 3.989620 6.558164 4.566213 44 H 2.807582 5.157401 2.724689 3.622905 2.577333 45 H 4.108294 4.585870 3.808683 2.526671 3.065557 46 H 4.264197 7.361870 6.146453 2.675905 3.060783 47 H 4.441025 8.569626 6.762661 3.925096 2.517471 48 H 3.087271 7.837913 5.632278 3.766496 2.474358 36 37 38 39 40 36 H 0.000000 37 H 2.338894 0.000000 38 H 4.728181 2.460359 0.000000 39 H 6.286896 4.955030 4.298858 0.000000 40 H 4.741787 4.295177 4.955274 2.475059 0.000000 41 H 8.230090 8.803107 10.088409 7.376436 5.491067 42 H 11.091860 12.210965 13.890126 11.609959 9.535887 43 H 9.704340 11.110447 13.083615 11.553115 9.254682 44 H 5.990772 6.998079 8.950539 8.256375 6.085355 45 H 4.823424 5.433459 7.239430 6.611222 4.565804 46 H 5.825173 6.905113 8.480485 6.379131 4.037493 47 H 5.397030 7.009350 8.906532 7.543275 5.144438 48 H 6.716406 8.127453 9.939430 8.087517 5.699634 41 42 43 44 45 41 H 0.000000 42 H 4.287099 0.000000 43 H 4.950673 2.521466 0.000000 44 H 4.457458 5.962346 4.521153 0.000000 45 H 4.539122 7.172140 6.078841 1.773604 0.000000 46 H 3.520151 6.447720 6.093037 4.761771 4.400335 47 H 4.914500 6.921672 6.018863 4.921199 4.846907 48 H 3.562489 5.184934 4.589838 4.430084 4.750942 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773422 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329363 0.0729423 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991392479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566896007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000004 0.000022 -0.000023 Rot= 1.000000 -0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3246 383. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2212 1159. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 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 -0.000006558 -0.000000093 0.000002775 2 9 -0.000005951 0.000003930 0.000001807 3 9 -0.000001785 0.000000662 0.000001240 4 8 -0.000001814 -0.000001136 0.000004070 5 7 0.000018555 -0.000006405 0.000011653 6 7 -0.000010571 0.000009821 -0.000001624 7 7 0.000011297 0.000005342 0.000002877 8 7 0.000001656 0.000000445 -0.000004818 9 7 -0.000008615 0.000002487 -0.000007540 10 6 -0.000006343 -0.000003870 -0.000010484 11 6 -0.000000187 -0.000006405 0.000009082 12 6 0.000002809 0.000002682 0.000001457 13 6 -0.000002956 -0.000006134 0.000003355 14 6 0.000001233 -0.000003254 -0.000002558 15 6 0.000000989 0.000004172 0.000001255 16 6 0.000005559 0.000002297 0.000009314 17 6 -0.000002441 0.000004447 -0.000006109 18 6 0.000000842 0.000000760 -0.000010795 19 6 0.000011220 -0.000007140 0.000005883 20 6 0.000000950 -0.000000692 -0.000003196 21 6 0.000004516 -0.000005305 0.000010403 22 6 -0.000000870 -0.000000644 -0.000005528 23 6 -0.000007185 0.000000737 -0.000001496 24 6 0.000000504 -0.000002020 0.000006141 25 6 0.000003903 -0.000000912 -0.000005037 26 6 -0.000004794 -0.000001215 -0.000000279 27 6 0.000003208 -0.000000507 -0.000005155 28 6 -0.000004315 0.000003006 -0.000001045 29 6 0.000004018 0.000000222 0.000002227 30 6 0.000003417 0.000003087 -0.000001536 31 6 0.000005801 -0.000001556 -0.000003984 32 1 -0.000000268 0.000000662 -0.000001309 33 1 -0.000001361 0.000003856 -0.000001734 34 1 -0.000002927 0.000001034 0.000000279 35 1 -0.000002944 0.000002320 -0.000000313 36 1 -0.000002479 -0.000000664 -0.000001878 37 1 0.000000956 -0.000000966 0.000000853 38 1 0.000000722 -0.000000566 -0.000001534 39 1 0.000000445 -0.000000704 -0.000001649 40 1 -0.000000200 -0.000001014 0.000000778 41 1 0.000000990 0.000002213 0.000000502 42 1 -0.000001116 0.000000649 0.000002662 43 1 -0.000001786 0.000000983 0.000000683 44 1 -0.000003190 -0.000002018 0.000000423 45 1 -0.000000763 -0.000001497 0.000000713 46 1 0.000000142 0.000000939 0.000000029 47 1 -0.000001972 -0.000001309 0.000000128 48 1 -0.000000341 -0.000000727 -0.000000987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018555 RMS 0.000004367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014087 RMS 0.000003050 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= 5.27D-09 DEPred=-7.26D-11 R=-7.26D+01 Trust test=-7.26D+01 RLast= 6.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00002 0.00004 0.00104 0.00220 Eigenvalues --- 0.00353 0.00458 0.00634 0.00869 0.00904 Eigenvalues --- 0.01041 0.01049 0.01352 0.01655 0.01737 Eigenvalues --- 0.01832 0.01910 0.01980 0.02037 0.02066 Eigenvalues --- 0.02126 0.02159 0.02184 0.02202 0.02214 Eigenvalues --- 0.02229 0.02261 0.02309 0.02494 0.02550 Eigenvalues --- 0.02694 0.02814 0.03020 0.03199 0.03821 Eigenvalues --- 0.04091 0.04552 0.04873 0.05176 0.05227 Eigenvalues --- 0.05422 0.05550 0.05604 0.06116 0.06448 Eigenvalues --- 0.06907 0.07309 0.08328 0.08712 0.09807 Eigenvalues --- 0.10569 0.12169 0.12361 0.12922 0.13502 Eigenvalues --- 0.13710 0.14716 0.14773 0.15337 0.15470 Eigenvalues --- 0.15731 0.15873 0.15892 0.15985 0.16295 Eigenvalues --- 0.16391 0.17307 0.17618 0.18347 0.18468 Eigenvalues --- 0.19376 0.20003 0.20524 0.21421 0.21665 Eigenvalues --- 0.21994 0.22612 0.22954 0.23237 0.23857 Eigenvalues --- 0.23933 0.24766 0.25143 0.25247 0.26362 Eigenvalues --- 0.27487 0.28116 0.28916 0.29061 0.29922 Eigenvalues --- 0.30868 0.31471 0.31678 0.32859 0.33692 Eigenvalues --- 0.34022 0.34228 0.34379 0.34660 0.34880 Eigenvalues --- 0.35300 0.35338 0.35471 0.35563 0.35621 Eigenvalues --- 0.35667 0.35779 0.36032 0.36413 0.36759 Eigenvalues --- 0.37026 0.37668 0.38484 0.39231 0.41261 Eigenvalues --- 0.42048 0.42821 0.43085 0.43581 0.44787 Eigenvalues --- 0.45152 0.45874 0.46865 0.47319 0.47814 Eigenvalues --- 0.48194 0.48806 0.49234 0.49574 0.49980 Eigenvalues --- 0.51541 0.52886 0.54666 0.55751 0.59311 Eigenvalues --- 0.60827 0.67159 1.25603 Eigenvalue 1 is 4.28D-12 Eigenvector: D15 D16 A85 D30 D48 1 0.27847 0.23829 -0.22187 0.20524 -0.20520 D73 D32 D14 D75 D31 1 0.20478 0.18684 0.18246 0.17771 0.17030 Eigenvalue 2 is 1.83D-05 Eigenvector: D16 D19 D14 D15 D17 1 -0.31342 -0.29177 -0.27721 -0.26416 -0.25556 D18 D36 D33 D30 D7 1 -0.24251 0.16100 0.14880 0.14034 0.13679 Eigenvalue 3 is 3.69D-05 Eigenvector: A85 D5 D6 D55 D58 1 -0.25078 -0.23775 -0.22485 -0.19553 -0.19444 D56 D59 D54 D61 D57 1 -0.19090 -0.18980 -0.18604 -0.18527 -0.18494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 151 150 149 148 147 RFO step: Lambda=-4.00885622D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00561 0.89586 0.81887 -0.63834 -0.08200 Iteration 1 RMS(Cart)= 0.00020124 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24843 0.00000 -0.00001 0.00000 -0.00001 3.24842 R3 2.56283 0.00001 0.00002 -0.00001 0.00001 2.56284 R4 2.53570 0.00000 0.00000 0.00003 0.00002 2.53572 R5 2.64896 0.00000 0.00000 0.00003 0.00003 2.64898 R6 1.83714 0.00000 0.00001 -0.00001 0.00000 1.83713 R7 2.55467 -0.00001 -0.00003 0.00001 -0.00002 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73067 0.00001 0.00002 0.00001 0.00003 2.73070 R10 2.49387 0.00000 0.00000 -0.00001 -0.00001 2.49387 R11 2.56901 -0.00001 -0.00001 -0.00001 -0.00002 2.56898 R12 2.49256 0.00000 0.00001 0.00003 0.00004 2.49259 R13 2.46015 0.00000 -0.00001 -0.00002 -0.00003 2.46013 R14 2.60674 -0.00001 -0.00001 0.00001 0.00000 2.60674 R15 2.19088 -0.00001 -0.00001 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 -0.00001 2.04183 R17 2.04209 0.00000 0.00001 0.00002 0.00003 2.04211 R18 2.93605 0.00001 0.00002 -0.00006 -0.00004 2.93601 R19 2.06152 0.00000 0.00001 -0.00002 -0.00002 2.06150 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88411 0.00001 0.00002 -0.00004 -0.00003 2.88409 R23 2.90146 0.00000 0.00000 -0.00002 -0.00003 2.90144 R24 2.84628 -0.00001 0.00000 -0.00003 -0.00003 2.84624 R25 2.06468 0.00000 0.00001 0.00001 0.00002 2.06470 R26 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06315 R27 2.06475 0.00000 0.00001 0.00000 0.00001 2.06477 R28 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 R29 2.58120 0.00001 0.00001 0.00001 0.00002 2.58123 R30 2.04026 0.00000 0.00000 0.00003 0.00003 2.04029 R31 2.78691 0.00001 0.00002 -0.00001 0.00001 2.78692 R32 2.71387 0.00000 0.00001 0.00001 0.00001 2.71389 R33 2.64485 0.00001 0.00002 0.00001 0.00003 2.64488 R34 2.64399 0.00001 0.00001 -0.00001 0.00000 2.64399 R35 2.61835 -0.00001 -0.00002 0.00001 0.00000 2.61835 R36 2.04976 0.00000 0.00000 0.00002 0.00002 2.04978 R37 2.64402 0.00000 -0.00001 0.00001 -0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 -0.00001 -0.00002 2.64292 R40 2.61950 0.00000 0.00001 -0.00002 -0.00001 2.61949 R41 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04850 R42 2.04770 0.00000 0.00000 -0.00001 -0.00001 2.04769 R43 2.63331 0.00000 0.00001 0.00001 0.00002 2.63333 R44 2.63557 0.00000 0.00000 -0.00001 -0.00001 2.63556 R45 2.61843 0.00000 0.00000 0.00001 0.00001 2.61844 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 -0.00001 -0.00001 0.00000 -0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 -0.00001 2.62740 R49 2.04691 0.00000 -0.00001 -0.00001 -0.00001 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56226 -0.00001 -0.00002 0.00000 -0.00002 1.56224 A2 1.86726 -0.00001 -0.00003 -0.00003 -0.00006 1.86720 A3 1.91281 0.00000 0.00000 -0.00002 -0.00002 1.91279 A4 2.10678 0.00001 0.00004 -0.00001 0.00003 2.10681 A5 2.26128 -0.00001 -0.00003 0.00003 -0.00001 2.26128 A6 1.78636 0.00000 0.00000 0.00002 0.00002 1.78638 A7 1.78505 -0.00001 -0.00002 0.00000 -0.00002 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01127 0.00001 0.00002 -0.00001 0.00001 2.01128 A10 2.12194 0.00000 0.00000 0.00002 0.00002 2.12197 A11 2.14995 -0.00001 -0.00002 -0.00001 -0.00003 2.14992 A12 1.92925 0.00000 0.00001 0.00001 0.00001 1.92926 A13 2.14403 0.00000 0.00001 0.00001 0.00002 2.14405 A14 2.20990 0.00000 -0.00002 -0.00002 -0.00003 2.20986 A15 1.95482 0.00000 0.00002 0.00002 0.00003 1.95486 A16 1.90600 0.00000 0.00002 -0.00006 -0.00003 1.90597 A17 1.85570 0.00000 0.00001 -0.00004 -0.00004 1.85567 A18 1.92856 0.00000 -0.00003 0.00007 0.00004 1.92860 A19 1.91804 0.00000 -0.00002 -0.00004 -0.00005 1.91798 A20 1.89864 0.00000 -0.00001 0.00005 0.00005 1.89869 A21 1.91667 0.00000 -0.00002 -0.00004 -0.00005 1.91662 A22 1.92923 0.00000 -0.00001 0.00000 -0.00001 1.92922 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91667 0.00000 0.00001 0.00002 0.00002 1.91669 A25 1.90680 0.00000 0.00001 0.00006 0.00007 1.90687 A26 1.92701 0.00000 0.00000 -0.00003 -0.00004 1.92698 A27 1.94220 0.00000 -0.00001 -0.00002 -0.00003 1.94217 A28 1.92730 -0.00001 -0.00002 0.00002 0.00000 1.92730 A29 1.88479 0.00000 0.00002 0.00002 0.00004 1.88483 A30 1.91558 0.00000 -0.00002 -0.00001 -0.00004 1.91555 A31 1.90360 0.00000 0.00001 0.00002 0.00003 1.90363 A32 1.88921 0.00000 0.00002 -0.00002 0.00000 1.88921 A33 1.92023 0.00000 -0.00002 0.00000 -0.00002 1.92021 A34 1.92793 0.00000 0.00001 0.00000 0.00001 1.92793 A35 1.92802 0.00000 0.00002 0.00002 0.00004 1.92806 A36 1.89996 0.00000 -0.00001 -0.00001 -0.00001 1.89995 A37 1.89505 0.00000 0.00000 -0.00001 -0.00001 1.89503 A38 1.89195 0.00000 0.00000 -0.00001 -0.00001 1.89194 A39 1.98438 0.00001 0.00002 0.00001 0.00002 1.98441 A40 2.14170 0.00000 0.00001 -0.00002 -0.00001 2.14169 A41 2.15704 -0.00001 -0.00002 0.00001 -0.00001 2.15703 A42 1.92613 0.00001 0.00002 -0.00001 0.00001 1.92614 A43 2.11204 -0.00001 -0.00003 0.00001 -0.00002 2.11202 A44 2.24475 0.00000 0.00001 0.00000 0.00001 2.24475 A45 1.99304 0.00000 -0.00001 0.00000 -0.00001 1.99303 A46 2.08164 0.00000 0.00000 0.00001 0.00001 2.08165 A47 2.20844 0.00000 0.00001 -0.00001 -0.00001 2.20843 A48 2.11428 0.00000 0.00000 -0.00003 -0.00003 2.11425 A49 2.09034 0.00000 0.00001 0.00001 0.00003 2.09036 A50 2.07857 0.00000 -0.00001 0.00002 0.00000 2.07857 A51 2.10681 0.00000 0.00001 -0.00002 -0.00001 2.10680 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07750 0.00000 -0.00001 0.00002 0.00001 2.07751 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10114 0.00000 0.00000 0.00000 -0.00001 2.10113 A56 2.09278 0.00000 0.00000 0.00001 0.00000 2.09279 A57 2.09239 0.00000 0.00000 0.00000 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-3.11816 D47 -1.05550 0.00000 -0.00003 -0.00006 -0.00009 -1.05559 D48 -0.03559 0.00000 -0.00007 0.00000 -0.00007 -0.03566 D49 -3.14103 0.00000 -0.00003 0.00002 -0.00001 -3.14104 D50 2.03807 0.00000 -0.00008 -0.00001 -0.00009 2.03797 D51 -1.06737 0.00000 -0.00003 0.00001 -0.00003 -1.06740 D52 -2.13553 0.00000 -0.00007 0.00002 -0.00004 -2.13558 D53 1.04221 0.00000 -0.00002 0.00004 0.00002 1.04224 D54 1.00231 0.00000 -0.00010 -0.00018 -0.00028 1.00202 D55 3.10037 0.00000 -0.00011 -0.00019 -0.00031 3.10007 D56 -1.08971 0.00000 -0.00010 -0.00019 -0.00028 -1.08999 D57 -1.13636 0.00000 -0.00005 -0.00019 -0.00024 -1.13659 D58 0.96171 0.00000 -0.00006 -0.00019 -0.00026 0.96145 D59 3.05482 0.00000 -0.00005 -0.00019 -0.00024 3.05458 D60 3.07984 0.00000 -0.00007 -0.00017 -0.00024 3.07960 D61 -1.10528 0.00000 -0.00008 -0.00018 -0.00026 -1.10554 D62 0.98783 0.00000 -0.00006 -0.00017 -0.00024 0.98759 D63 2.36313 0.00000 0.00015 0.00016 0.00030 2.36343 D64 -0.79135 0.00000 0.00003 0.00015 0.00018 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0.00925 0.00000 0.00001 0.00000 0.00001 0.00926 D84 -3.13751 0.00000 0.00000 -0.00004 -0.00004 -3.13755 D85 0.00729 0.00000 -0.00001 0.00001 0.00000 0.00729 D86 3.13871 0.00000 -0.00003 0.00003 0.00000 3.13872 D87 -3.11394 0.00000 0.00001 -0.00002 -0.00002 -3.11395 D88 0.01749 0.00000 -0.00001 0.00000 -0.00001 0.01748 D89 3.14010 0.00000 0.00000 -0.00006 -0.00006 3.14004 D90 0.00200 0.00000 0.00002 -0.00002 0.00000 0.00200 D91 0.00863 0.00000 0.00002 -0.00008 -0.00006 0.00856 D92 -3.12948 0.00000 0.00004 -0.00004 0.00000 -3.12948 D93 3.13954 0.00000 0.00000 0.00006 0.00006 3.13960 D94 0.00020 0.00000 -0.00001 0.00012 0.00012 0.00031 D95 -0.00555 0.00000 -0.00001 0.00001 0.00000 -0.00555 D96 3.13830 0.00000 -0.00003 0.00008 0.00005 3.13835 D97 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00016 D98 -3.13654 0.00000 0.00001 0.00004 0.00004 -3.13650 D99 3.13918 0.00000 0.00001 -0.00007 -0.00006 3.13912 D100 0.00279 0.00000 0.00002 -0.00003 -0.00001 0.00278 D101 -3.10667 0.00000 0.00003 -0.00001 0.00002 -3.10665 D102 0.02493 0.00000 -0.00001 -0.00003 -0.00005 0.02488 D103 0.00071 0.00000 -0.00001 -0.00003 -0.00004 0.00066 D104 3.13230 0.00000 -0.00006 -0.00005 -0.00011 3.13219 D105 -0.02616 0.00000 -0.00003 -0.00007 -0.00010 -0.02626 D106 3.10465 0.00000 -0.00005 -0.00001 -0.00006 3.10459 D107 -3.13264 0.00000 0.00002 -0.00006 -0.00004 -3.13268 D108 -0.00183 0.00000 -0.00001 0.00001 0.00001 -0.00182 D109 3.14066 0.00000 0.00001 0.00005 0.00007 3.14073 D110 0.00091 0.00000 0.00002 0.00003 0.00005 0.00096 D111 0.00915 0.00000 0.00006 0.00008 0.00013 0.00929 D112 -3.13060 0.00000 0.00007 0.00005 0.00012 -3.13048 D113 -3.14119 0.00000 0.00000 -0.00004 -0.00004 -3.14123 D114 -0.00109 0.00000 0.00001 -0.00004 -0.00003 -0.00112 D115 -0.00144 0.00000 -0.00002 -0.00001 -0.00003 -0.00147 D116 3.13865 0.00000 0.00000 -0.00002 -0.00002 3.13864 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14130 0.00000 0.00003 0.00002 0.00006 3.14136 D119 -3.13974 0.00000 -0.00002 0.00000 -0.00002 -3.13976 D120 0.00122 0.00000 0.00001 0.00003 0.00004 0.00126 D121 3.13232 0.00000 -0.00001 0.00007 0.00006 3.13239 D122 0.00132 0.00000 0.00001 0.00000 0.00002 0.00133 D123 -0.00865 0.00000 -0.00004 0.00004 0.00000 -0.00865 D124 -3.13966 0.00000 -0.00002 -0.00002 -0.00004 -3.13970 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001237 0.000006 NO RMS Displacement 0.000201 0.000004 NO Predicted change in Energy=-5.371677D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988552 7.924899 6.666598 2 9 0 -2.032065 10.800182 2.837526 3 9 0 2.387408 9.510030 -0.021662 4 8 0 1.075931 8.398631 4.442552 5 7 0 1.120452 11.153716 5.092994 6 7 0 2.125948 10.890772 5.957500 7 7 0 2.739844 12.499688 4.489814 8 7 0 -0.505150 7.357763 6.483388 9 7 0 3.779338 4.285307 11.994874 10 6 0 3.068523 11.722422 5.555612 11 6 0 1.508321 12.107745 4.226077 12 6 0 -0.107142 10.392584 5.135269 13 6 0 -0.066033 9.168014 4.179956 14 6 0 -1.360493 8.308950 4.362898 15 6 0 -1.357688 7.091036 3.427992 16 6 0 -1.491112 7.852999 5.792438 17 6 0 -2.205417 7.240446 8.035228 18 6 0 -0.886385 7.012452 7.763325 19 6 0 2.992993 4.750251 11.281004 20 6 0 0.113080 6.438042 8.683154 21 6 0 -0.104072 6.415868 10.065640 22 6 0 0.834577 5.861020 10.920557 23 6 0 2.016570 5.324590 10.398284 24 6 0 2.249132 5.351267 9.019440 25 6 0 1.301632 5.904913 8.172563 26 6 0 0.048607 9.657467 2.738929 27 6 0 1.174489 9.344515 1.979794 28 6 0 1.292077 9.826335 0.685977 29 6 0 0.322226 10.622799 0.099416 30 6 0 -0.806545 10.942007 0.845796 31 6 0 -0.921988 10.458281 2.137452 32 1 0 4.026328 11.775070 6.052904 33 1 0 0.868732 12.478616 3.437939 34 1 0 0.945665 7.984883 5.312585 35 1 0 -2.220456 8.939556 4.125074 36 1 0 -2.753300 7.027502 8.940862 37 1 0 -1.004700 6.851911 10.484324 38 1 0 0.662200 5.849041 11.990678 39 1 0 3.167222 4.937577 8.618111 40 1 0 1.476146 5.923122 7.103274 41 1 0 1.956044 8.733207 2.410383 42 1 0 0.450690 10.983034 -0.913988 43 1 0 -1.597062 11.561214 0.438830 44 1 0 -0.943403 11.046084 4.882940 45 1 0 -0.223403 10.055460 6.165912 46 1 0 -0.469777 6.482327 3.609807 47 1 0 -2.246514 6.478258 3.596290 48 1 0 -1.352280 7.411152 2.383648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883024 0.000000 3 F 8.726191 5.419519 0.000000 4 O 4.657341 4.243017 4.783763 0.000000 5 N 5.457601 3.892362 5.519655 2.831175 0.000000 6 N 5.954607 5.199184 6.142083 3.099737 1.351863 7 N 7.647327 5.328178 5.423623 4.426004 2.190410 8 N 2.553918 5.241568 7.437394 2.783565 4.357182 9 N 9.351016 12.651997 13.176962 9.014733 10.093595 10 C 7.234890 5.852736 6.038591 4.031986 2.081448 11 C 6.608648 4.021458 5.056105 3.740502 1.346165 12 C 4.091084 3.025076 5.796172 2.419787 1.445024 13 C 4.033590 2.886412 4.877493 1.401780 2.486845 14 C 2.846947 2.997333 5.891835 2.439375 3.844583 15 C 3.720701 3.815914 5.637143 2.943066 5.041704 16 C 1.735411 4.208328 7.182787 2.951206 4.266640 17 C 1.718989 6.302212 9.547697 5.001595 5.918769 18 C 2.540567 6.318463 8.806908 4.098744 5.320538 19 C 8.194511 11.538855 12.278944 7.984373 9.099573 20 C 3.987150 7.602715 9.507023 4.770083 6.011791 21 C 4.706473 8.670929 10.841355 6.078065 6.976666 22 C 6.080467 9.896886 11.638673 6.961484 7.877489 23 C 6.763012 10.175393 11.235244 6.767959 7.932707 24 C 6.292280 9.286301 9.952686 5.622342 7.096430 25 C 4.975335 7.971186 9.017821 4.492499 6.088226 26 C 5.258585 2.375860 3.621131 2.354229 2.988182 27 C 6.427469 3.624453 2.346144 2.639998 3.601131 28 C 7.596518 4.077678 1.341846 4.024539 4.605778 29 C 7.833761 3.615439 2.349018 4.937391 5.084767 30 C 6.909836 2.342861 3.606158 4.790525 4.668707 31 C 5.585865 1.356197 4.063626 3.680670 3.659292 32 H 8.025522 6.927712 6.687064 4.764286 3.122760 33 H 6.785221 3.404740 4.804968 4.206953 2.134931 34 H 4.161132 4.787348 5.732267 0.972169 3.181238 35 H 2.842331 2.270507 6.225212 3.355527 4.123231 36 H 2.456205 7.211381 10.626225 6.064470 6.843807 37 H 4.434186 8.667055 11.355516 6.574525 7.217218 38 H 6.781076 10.749560 12.675783 7.977830 8.713645 39 H 7.115198 9.737447 9.806177 5.812717 7.433445 40 H 4.912365 7.368166 8.028762 3.656194 5.614878 41 H 6.574022 4.512189 2.589280 2.239699 3.708569 42 H 8.868250 4.502372 2.591691 5.980183 6.046614 43 H 7.344668 2.553848 4.505042 5.759915 5.404830 44 H 4.135924 2.330101 6.124449 3.358669 2.077306 45 H 3.526475 3.860573 6.737945 2.720905 2.040409 46 H 4.215355 4.656289 5.524315 2.599019 5.152723 47 H 3.474217 4.393260 6.614714 3.929711 5.952855 48 H 4.613566 3.486206 4.916916 3.333228 5.240395 6 7 8 9 10 6 N 0.000000 7 N 2.262649 0.000000 8 N 4.436371 6.398728 0.000000 9 N 9.100316 11.175086 7.627142 0.000000 10 C 1.319698 1.359448 5.716831 9.863064 0.000000 11 C 2.204612 1.319024 5.631328 11.256210 2.085754 12 C 2.431244 3.600253 3.344545 9.972850 3.468430 13 C 3.306409 4.366807 2.962370 9.985021 4.271167 14 C 4.622102 5.864397 2.476459 10.042640 5.717564 15 C 5.742136 6.868097 3.183302 10.375578 6.750396 16 C 4.726355 6.417908 1.301842 8.886860 5.984880 17 C 6.033453 8.042710 2.304967 7.760730 7.351942 18 C 5.232257 7.346779 1.379426 6.863840 6.534455 19 C 8.172971 10.307188 6.484846 1.159363 9.022027 20 C 5.595322 7.824803 2.463141 5.389175 6.814751 21 C 6.471057 8.728721 3.725662 4.831367 7.652792 22 C 7.183173 9.436970 4.870685 3.508368 8.254040 23 C 7.121440 9.322831 5.081267 2.595489 8.092610 24 C 6.330622 8.476924 4.247783 3.511553 7.298022 25 C 5.517679 7.689093 2.868544 4.834482 6.619195 26 C 4.024374 4.287957 4.429025 11.333622 4.617102 27 C 4.372452 4.325004 5.201032 11.518796 4.693430 28 C 5.442180 4.869499 6.552393 12.836690 5.519443 29 C 6.135338 5.351933 7.218041 13.914645 6.206560 30 C 5.893357 5.318092 6.687308 13.771126 6.148786 31 C 4.906091 4.807282 5.354824 12.544993 5.404262 32 H 2.098221 2.150201 6.342888 9.563711 1.080491 33 H 3.232651 2.146612 6.114364 12.199306 3.145703 34 H 3.202058 4.927423 1.966958 8.146751 4.305205 35 H 5.104533 6.116547 3.317528 10.935873 6.145249 36 H 6.901621 8.940430 3.347003 7.715049 8.209496 37 H 6.826821 9.047273 4.063610 5.635268 8.037737 38 H 7.997552 10.237708 5.828309 3.487382 9.038642 39 H 6.603304 8.626182 4.888830 3.493232 7.444646 40 H 5.139317 7.188764 2.523487 5.649326 6.209895 41 H 4.155237 4.373186 4.953655 10.722439 4.479452 42 H 7.073355 6.061480 8.293214 14.919054 7.018224 43 H 6.690742 6.008324 7.442981 14.676058 6.926409 44 H 3.255721 3.979173 4.044405 10.889995 4.123769 45 H 2.502126 4.190989 2.730886 9.126521 3.740055 46 H 5.628840 6.876388 3.004182 9.653561 6.615461 47 H 6.645601 7.868912 3.484425 10.566747 7.719444 48 H 6.080974 6.861094 4.186687 11.334905 6.942039 11 12 13 14 15 11 C 0.000000 12 C 2.525496 0.000000 13 C 3.335077 1.553668 0.000000 14 C 4.762316 2.551269 1.564317 0.000000 15 C 5.832523 3.921592 2.558840 1.535374 0.000000 16 C 5.436263 2.965930 2.521947 1.506167 2.487769 17 C 7.210554 4.769538 4.812027 3.916836 4.686959 18 C 6.648966 4.351918 4.261451 3.669958 4.361584 19 C 10.300920 8.900383 8.905007 8.915008 9.277795 20 C 7.345595 5.317367 5.269120 4.933186 5.496025 21 C 8.312508 6.334260 6.497464 6.138699 6.788650 22 C 9.181044 7.408877 7.561945 7.335774 7.903005 23 C 9.185078 7.608814 7.601102 7.532386 7.942979 24 C 8.317159 6.786287 6.583932 6.592471 6.877517 25 C 7.354767 5.599017 5.334721 5.232576 5.566850 26 C 3.216556 2.511393 1.526193 2.537978 3.006500 27 C 3.576685 3.563432 2.531948 3.630112 3.686104 28 C 4.217096 4.698366 3.806013 4.781039 4.692735 29 C 4.543260 5.059364 4.349477 5.134464 5.135648 30 C 4.259559 4.380708 3.848640 4.428301 4.669205 31 C 3.604093 3.107281 2.563059 3.124823 3.632309 32 H 3.128631 4.454088 5.201163 6.624798 7.603813 33 H 1.080639 2.860906 3.519156 4.817790 5.829499 34 H 4.300590 2.633793 1.925144 2.515013 3.107424 35 H 4.894017 2.756425 2.167198 1.092593 2.155765 36 H 8.136307 5.727868 5.871067 4.953764 5.687135 37 H 8.550130 6.477219 6.781629 6.302492 7.069201 38 H 10.008812 8.260284 8.517821 8.265922 8.884936 39 H 8.570486 7.253189 6.931649 7.069172 7.214535 40 H 6.821207 5.133803 4.631784 4.609594 4.785638 41 H 3.858070 3.799378 2.721992 3.871915 3.835762 42 H 5.366919 6.103549 5.432270 6.186811 6.104971 43 H 4.928016 5.063803 4.697604 5.102108 5.382833 44 H 2.751280 1.090901 2.188860 2.817145 4.234490 45 H 3.312659 1.090594 2.180906 2.755744 4.191732 46 H 5.994830 4.212915 2.775067 2.167274 1.091772 47 H 6.796068 4.718826 3.511403 2.173512 1.092627 48 H 5.799618 4.243904 2.822714 2.173371 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226345 1.365927 0.000000 19 C 7.736834 6.615103 5.704488 0.000000 20 C 3.596078 2.537536 1.474775 4.229817 0.000000 21 C 4.716936 3.036141 2.503713 3.720645 1.399612 22 C 5.972806 4.412426 3.775661 2.454075 2.420637 23 C 6.317476 5.203817 4.268376 1.436127 2.793693 24 C 5.537295 4.937679 3.764151 2.455446 2.420100 25 C 4.154450 3.755250 2.486269 3.722412 1.399137 26 C 3.866621 6.242867 5.754552 10.281888 6.760374 27 C 4.885315 7.247009 6.567720 10.532175 7.383035 28 C 6.141347 8.539951 7.921647 11.870734 8.765010 29 C 6.585628 8.989238 8.557502 12.909210 9.551779 30 C 5.871956 8.206480 7.956129 12.714868 9.086011 31 C 4.524414 6.839986 6.597383 11.467921 7.751123 32 H 6.774411 7.957831 7.052859 8.817533 7.121489 33 H 5.701654 7.617341 7.188069 11.213999 8.035659 34 H 2.487074 4.230400 3.210632 7.090587 3.800875 35 H 2.119587 4.263391 4.327857 9.794777 5.699040 36 H 3.491008 1.079674 2.207305 6.609237 2.937689 37 H 4.822092 2.755132 2.728297 4.586199 2.159846 38 H 6.860814 5.079844 4.649962 2.672746 3.404140 39 H 6.179336 5.874368 4.633302 2.675153 3.403440 40 H 3.774565 4.019674 2.684001 4.596724 2.149212 41 H 4.908763 7.154367 6.300348 9.778912 6.929066 42 H 7.651396 10.057352 9.635821 13.929418 10.624315 43 H 6.513310 8.760388 8.651274 13.601859 9.855981 44 H 3.364961 5.100243 4.956819 9.801425 6.065627 45 H 2.568540 3.917527 3.500166 8.040808 4.419891 46 H 2.772318 4.813683 4.207887 8.592912 5.106911 47 H 2.698817 4.504086 4.415824 9.460088 5.607628 48 H 3.440110 5.718158 5.414513 10.253035 6.540489 21 22 23 24 25 21 C 0.000000 22 C 1.385569 0.000000 23 C 2.408041 1.399154 0.000000 24 C 2.786661 2.423852 1.398573 0.000000 25 C 2.412638 2.787748 2.408682 1.386176 0.000000 26 C 8.013237 9.053717 9.017340 7.926569 6.721317 27 C 8.694401 9.601433 9.366957 8.164405 7.085013 28 C 10.077629 10.985429 10.729376 9.507303 8.451426 29 C 10.826155 11.833602 11.705063 10.538921 9.401775 30 C 10.294898 11.402215 11.435706 10.363494 9.137737 31 C 8.936793 10.067933 10.160279 9.137799 7.880369 32 H 7.866595 8.298030 8.033067 7.295480 6.809969 33 H 9.034915 9.989159 10.047090 9.157389 8.112807 34 H 5.114224 5.997707 5.838522 4.730300 3.554217 35 H 6.792526 8.061588 8.388893 7.537099 6.164116 36 H 2.942385 4.260603 5.270261 5.276388 4.277028 37 H 1.084694 2.134269 3.386471 3.871078 3.400032 38 H 2.148077 1.083981 2.155246 3.405053 3.871692 39 H 3.870665 3.405178 2.154715 1.084017 2.148180 40 H 3.393450 3.871320 3.392255 2.143880 1.083589 41 H 8.259365 9.051531 8.684982 7.429877 6.452149 42 H 11.904579 12.901118 12.745096 11.559593 10.443984 43 H 11.017218 12.176686 12.294086 11.268698 10.010335 44 H 7.000269 8.154687 8.480327 7.728768 6.503340 45 H 5.335611 6.428008 6.731388 6.032038 4.855864 46 H 6.466525 7.452143 7.321592 6.159213 4.928493 47 H 6.815163 7.969881 8.109992 7.133829 5.818964 48 H 7.846121 8.947853 8.940765 7.826049 6.543970 26 27 28 29 30 26 C 0.000000 27 C 1.393498 0.000000 28 C 2.406106 1.385619 0.000000 29 C 2.823785 2.428205 1.385286 0.000000 30 C 2.442392 2.786113 2.382117 1.390361 0.000000 31 C 1.394680 2.379190 2.721804 2.393476 1.384085 32 H 5.593652 5.534512 6.330687 7.105781 7.152945 33 H 3.019950 3.470197 3.845401 3.858557 3.447741 34 H 3.197805 3.606724 4.991638 5.875747 5.636224 35 H 2.754168 4.036319 4.995163 5.050194 4.094218 36 H 7.295983 8.321812 9.609457 10.027771 9.200179 37 H 8.304923 9.126279 10.494284 11.127742 10.472314 38 H 10.023744 10.615958 12.000494 12.818208 12.341146 39 H 8.158915 8.213363 9.504466 10.629389 10.594946 40 H 5.918674 6.168223 7.513365 8.513079 8.340019 41 H 2.144882 1.081634 2.146941 3.403011 3.867638 42 H 3.906738 3.403322 2.146106 1.083171 2.163137 43 H 3.409243 3.869085 3.379055 2.163214 1.083493 44 H 2.740277 3.976060 4.909139 4.966194 4.040803 45 H 3.460722 4.470250 5.690243 6.117349 5.424911 46 H 3.332967 3.681395 4.778629 5.485765 5.257558 47 H 4.013729 4.746762 5.674607 6.000314 5.437258 48 H 2.671074 3.207109 3.963309 4.282098 3.889698 31 32 33 34 35 31 C 0.000000 32 H 6.445970 0.000000 33 H 2.996614 4.159739 0.000000 34 H 4.437037 4.940049 4.869687 0.000000 35 H 2.818366 7.125937 4.747650 3.513674 0.000000 36 H 7.836475 8.766018 8.550785 5.269091 5.208809 37 H 9.093021 8.317826 9.209837 5.642201 6.802675 38 H 10.992761 9.038381 10.823273 7.017057 8.929093 39 H 9.444509 7.353208 9.433159 5.014767 8.076527 40 H 7.139895 6.469313 7.535126 2.781876 5.624359 41 H 3.366517 5.177545 4.033138 3.162852 4.519502 42 H 3.386871 7.870838 4.620691 6.928500 6.058297 43 H 2.134831 7.948967 3.989539 6.558132 4.566192 44 H 2.807788 5.157370 2.724703 3.622723 2.577340 45 H 4.108379 4.585854 3.808712 2.526297 3.065694 46 H 4.263864 7.361849 6.146269 2.675931 3.060776 47 H 4.441077 8.569698 6.762701 3.924996 2.517594 48 H 3.087193 7.838153 5.632371 3.766747 2.474331 36 37 38 39 40 36 H 0.000000 37 H 2.338955 0.000000 38 H 4.728191 2.460367 0.000000 39 H 6.286854 4.955034 4.298850 0.000000 40 H 4.741793 4.295201 4.955271 2.475029 0.000000 41 H 8.230098 8.803057 10.088335 7.376290 5.490911 42 H 11.091882 12.210891 13.890032 11.609823 9.535762 43 H 9.704432 11.110373 13.083516 11.552992 9.254594 44 H 5.990949 6.997882 8.950260 8.256064 6.085132 45 H 4.823822 5.433399 7.239208 6.610774 4.565449 46 H 5.825105 6.905196 8.480650 6.379430 4.037777 47 H 5.396569 7.009047 8.906306 7.543270 5.144445 48 H 6.716182 8.127393 9.939484 8.087830 5.699921 41 42 43 44 45 41 H 0.000000 42 H 4.287103 0.000000 43 H 4.950677 2.521447 0.000000 44 H 4.457547 5.962536 4.521365 0.000000 45 H 4.538981 7.172153 6.078957 1.773627 0.000000 46 H 3.519899 6.447351 6.092697 4.761624 4.400188 47 H 4.914536 6.921742 6.018952 4.921239 4.846886 48 H 3.562800 5.184924 4.589690 4.430165 4.751026 46 47 48 46 H 0.000000 47 H 1.776793 0.000000 48 H 1.773412 1.772131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329283 0.0729444 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6009825203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5585327855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000209 -0.000126 0.000119 Rot= 1.000000 0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3457 3382. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 6 cycles NFock= 6 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 -0.000002492 -0.000001468 0.000001535 2 9 -0.000000607 0.000005751 0.000002770 3 9 -0.000007130 0.000004045 0.000008007 4 8 -0.000006156 0.000006738 -0.000004789 5 7 0.000019524 0.000002857 -0.000001505 6 7 -0.000002951 -0.000010193 0.000005034 7 7 -0.000011105 -0.000010021 -0.000011433 8 7 0.000009224 0.000005881 0.000016983 9 7 -0.000005792 -0.000006063 -0.000008352 10 6 -0.000007298 0.000008222 0.000002435 11 6 0.000001469 0.000014132 0.000003902 12 6 0.000012359 0.000010026 0.000006312 13 6 0.000007076 -0.000015646 0.000000286 14 6 -0.000001730 0.000003853 -0.000003016 15 6 -0.000008000 -0.000005051 -0.000009513 16 6 -0.000006699 0.000002162 0.000000710 17 6 0.000003940 0.000001815 0.000006977 18 6 -0.000010390 -0.000012246 -0.000007309 19 6 0.000003550 0.000007407 0.000008220 20 6 -0.000007991 0.000001850 0.000006940 21 6 0.000004132 -0.000004478 -0.000001751 22 6 -0.000004546 0.000000140 -0.000002936 23 6 0.000000641 -0.000004566 0.000004109 24 6 0.000002754 -0.000006708 0.000000886 25 6 -0.000005092 0.000000452 -0.000004362 26 6 0.000008496 0.000009435 -0.000006718 27 6 -0.000003335 0.000006406 -0.000001652 28 6 0.000008540 -0.000004781 -0.000004178 29 6 -0.000000523 0.000000623 0.000006027 30 6 -0.000002149 0.000001752 -0.000000739 31 6 -0.000002169 -0.000002210 -0.000005987 32 1 0.000001923 -0.000003731 0.000001327 33 1 0.000004295 -0.000004041 0.000003703 34 1 0.000000952 -0.000006270 0.000002063 35 1 0.000003782 -0.000001248 -0.000000564 36 1 0.000005934 0.000004384 -0.000009090 37 1 0.000006324 -0.000002727 -0.000001703 38 1 0.000001444 -0.000000547 -0.000000918 39 1 0.000004085 0.000000213 -0.000001438 40 1 0.000000230 0.000000934 -0.000003988 41 1 -0.000001893 -0.000001444 0.000000126 42 1 0.000001169 0.000000938 -0.000002012 43 1 -0.000000277 0.000001761 0.000001992 44 1 -0.000010534 -0.000000927 -0.000000810 45 1 -0.000006478 0.000001886 0.000001387 46 1 0.000003321 -0.000001947 0.000001637 47 1 0.000000703 0.000001837 -0.000001619 48 1 -0.000000530 0.000000815 0.000003015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019524 RMS 0.000005761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016209 RMS 0.000003681 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= 5.78D-09 DEPred=-5.37D-09 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.32D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00002 0.00058 0.00138 0.00260 Eigenvalues --- 0.00320 0.00568 0.00666 0.00850 0.00919 Eigenvalues --- 0.01002 0.01314 0.01626 0.01708 0.01779 Eigenvalues --- 0.01853 0.01910 0.01962 0.02070 0.02115 Eigenvalues --- 0.02154 0.02174 0.02185 0.02203 0.02214 Eigenvalues --- 0.02257 0.02278 0.02318 0.02508 0.02641 Eigenvalues --- 0.02750 0.02890 0.03186 0.03467 0.03887 Eigenvalues --- 0.04272 0.04785 0.05039 0.05087 0.05233 Eigenvalues --- 0.05474 0.05588 0.05665 0.06122 0.06708 Eigenvalues --- 0.06866 0.07349 0.08483 0.09006 0.09645 Eigenvalues --- 0.10718 0.11841 0.12275 0.13055 0.13592 Eigenvalues --- 0.13769 0.14701 0.15035 0.15342 0.15462 Eigenvalues --- 0.15722 0.15878 0.15899 0.15994 0.16328 Eigenvalues --- 0.16569 0.17411 0.17862 0.18340 0.19106 Eigenvalues --- 0.19447 0.19989 0.20965 0.21405 0.21632 Eigenvalues --- 0.22015 0.22603 0.23204 0.23292 0.23901 Eigenvalues --- 0.24093 0.24715 0.25092 0.25237 0.26415 Eigenvalues --- 0.27507 0.28551 0.28858 0.28916 0.29947 Eigenvalues --- 0.31034 0.31477 0.31848 0.32883 0.33905 Eigenvalues --- 0.33937 0.34240 0.34520 0.34655 0.34976 Eigenvalues --- 0.35336 0.35380 0.35553 0.35578 0.35609 Eigenvalues --- 0.35709 0.35890 0.35997 0.36420 0.36764 Eigenvalues --- 0.36957 0.37752 0.38450 0.39185 0.41277 Eigenvalues --- 0.42057 0.42686 0.43273 0.43394 0.44469 Eigenvalues --- 0.45168 0.45679 0.46878 0.47030 0.47602 Eigenvalues --- 0.48003 0.48657 0.48987 0.49877 0.50246 Eigenvalues --- 0.51476 0.52785 0.54187 0.55624 0.59177 Eigenvalues --- 0.61395 0.67359 1.25750 Eigenvalue 1 is 6.33D-12 Eigenvector: D15 D16 D48 D30 A85 1 -0.28645 -0.24791 0.20202 -0.20105 0.20014 D73 D14 D32 D18 D31 1 -0.19143 -0.19110 -0.18416 -0.17055 -0.16851 Eigenvalue 2 is 1.93D-05 Eigenvector: D16 D19 D14 D15 D17 1 -0.30964 -0.28750 -0.26869 -0.25935 -0.24655 D18 D36 D33 D30 D38 1 -0.23722 0.17171 0.15576 0.14743 0.13906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 152 151 150 149 148 RFO step: Lambda=-6.99035027D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01175 0.01605 0.64698 0.84711 -0.52189 Iteration 1 RMS(Cart)= 0.00019048 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56284 0.00000 0.00001 0.00001 0.00002 2.56286 R4 2.53572 -0.00001 -0.00003 0.00000 -0.00003 2.53569 R5 2.64898 0.00000 -0.00003 -0.00002 -0.00005 2.64893 R6 1.83713 0.00000 0.00001 0.00000 0.00001 1.83715 R7 2.55465 0.00000 -0.00001 0.00000 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 -0.00001 -0.00001 -0.00002 2.73068 R10 2.49387 0.00000 0.00001 0.00000 0.00001 2.49388 R11 2.56898 0.00000 0.00001 0.00000 0.00000 2.56899 R12 2.49259 -0.00002 -0.00003 0.00001 -0.00002 2.49257 R13 2.46013 0.00001 0.00002 0.00001 0.00003 2.46015 R14 2.60674 0.00000 -0.00001 0.00001 -0.00001 2.60673 R15 2.19088 -0.00001 0.00000 0.00000 0.00000 2.19088 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04211 -0.00001 -0.00002 0.00000 -0.00002 2.04209 R18 2.93601 0.00001 0.00006 0.00000 0.00006 2.93606 R19 2.06150 0.00001 0.00002 -0.00001 0.00002 2.06152 R20 2.06092 0.00000 0.00000 0.00001 0.00001 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88409 0.00001 0.00004 0.00001 0.00005 2.88414 R23 2.90144 0.00001 0.00002 0.00001 0.00004 2.90147 R24 2.84624 0.00001 0.00003 -0.00001 0.00002 2.84626 R25 2.06470 0.00000 -0.00001 -0.00001 -0.00001 2.06469 R26 2.06315 0.00000 0.00001 0.00000 0.00001 2.06316 R27 2.06477 0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06418 0.00000 -0.00001 0.00000 -0.00001 2.06417 R29 2.58123 -0.00001 -0.00001 -0.00001 -0.00002 2.58121 R30 2.04029 -0.00001 -0.00003 0.00000 -0.00003 2.04026 R31 2.78692 0.00000 0.00001 -0.00001 0.00000 2.78692 R32 2.71389 0.00000 -0.00001 -0.00001 -0.00002 2.71387 R33 2.64488 0.00000 -0.00001 -0.00001 -0.00002 2.64486 R34 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R35 2.61835 0.00000 -0.00001 0.00000 -0.00001 2.61834 R36 2.04978 -0.00001 -0.00002 0.00001 -0.00001 2.04976 R37 2.64402 0.00000 -0.00001 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61949 0.00001 0.00002 0.00000 0.00002 2.61951 R41 2.04850 0.00000 0.00001 0.00000 0.00001 2.04850 R42 2.04769 0.00000 0.00001 0.00000 0.00001 2.04770 R43 2.63333 -0.00001 -0.00001 0.00000 -0.00002 2.63331 R44 2.63556 0.00001 0.00001 0.00000 0.00001 2.63557 R45 2.61844 -0.00001 -0.00001 0.00001 0.00000 2.61844 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00001 0.00000 0.00001 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86720 0.00001 0.00003 0.00000 0.00004 1.86724 A3 1.91279 0.00001 0.00002 0.00000 0.00002 1.91281 A4 2.10681 0.00000 0.00001 0.00001 0.00001 2.10682 A5 2.26128 -0.00001 -0.00003 0.00000 -0.00003 2.26124 A6 1.78638 -0.00001 -0.00002 0.00000 -0.00002 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 -0.00001 0.00000 1.95884 A9 2.01128 0.00000 0.00001 0.00000 0.00001 2.01128 A10 2.12197 0.00000 -0.00002 -0.00001 -0.00003 2.12194 A11 2.14992 0.00000 0.00001 0.00001 0.00002 2.14994 A12 1.92926 0.00000 -0.00001 0.00000 -0.00001 1.92926 A13 2.14405 0.00000 -0.00001 0.00000 -0.00001 2.14404 A14 2.20986 0.00000 0.00002 0.00000 0.00001 2.20988 A15 1.95486 -0.00001 -0.00002 0.00002 0.00000 1.95486 A16 1.90597 0.00001 0.00005 0.00000 0.00005 1.90602 A17 1.85567 0.00000 0.00005 -0.00001 0.00003 1.85570 A18 1.92860 0.00000 -0.00007 0.00002 -0.00005 1.92855 A19 1.91798 0.00000 0.00004 -0.00001 0.00003 1.91801 A20 1.89869 0.00000 -0.00005 -0.00001 -0.00006 1.89862 A21 1.91662 0.00001 0.00004 -0.00003 0.00000 1.91662 A22 1.92922 0.00000 0.00000 0.00003 0.00003 1.92925 A23 1.86681 0.00000 0.00000 -0.00001 0.00000 1.86680 A24 1.91669 0.00000 -0.00002 0.00001 -0.00001 1.91668 A25 1.90687 -0.00001 -0.00006 0.00001 -0.00005 1.90682 A26 1.92698 0.00001 0.00003 -0.00001 0.00002 1.92700 A27 1.94217 0.00000 0.00002 0.00001 0.00004 1.94220 A28 1.92730 0.00000 -0.00002 0.00000 -0.00003 1.92728 A29 1.88483 0.00000 -0.00002 0.00000 -0.00001 1.88481 A30 1.91555 0.00000 0.00002 -0.00001 0.00001 1.91555 A31 1.90363 0.00000 -0.00002 0.00001 0.00000 1.90363 A32 1.88921 0.00000 0.00002 -0.00002 0.00000 1.88920 A33 1.92021 0.00000 0.00000 0.00000 -0.00001 1.92020 A34 1.92793 0.00000 0.00000 0.00000 0.00001 1.92794 A35 1.92806 0.00000 -0.00002 -0.00001 -0.00003 1.92803 A36 1.89995 0.00000 0.00001 0.00000 0.00001 1.89996 A37 1.89503 0.00000 0.00001 0.00000 0.00001 1.89504 A38 1.89194 0.00000 0.00001 0.00001 0.00001 1.89195 A39 1.98441 0.00000 -0.00001 0.00000 -0.00001 1.98440 A40 2.14169 0.00000 0.00002 0.00002 0.00004 2.14173 A41 2.15703 0.00000 -0.00001 -0.00002 -0.00003 2.15699 A42 1.92614 0.00000 0.00001 0.00000 0.00001 1.92615 A43 2.11202 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24475 0.00000 0.00000 0.00000 0.00001 2.24476 A45 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A46 2.08165 0.00000 -0.00001 0.00000 -0.00001 2.08165 A47 2.20843 0.00000 0.00001 -0.00001 0.00000 2.20843 A48 2.11425 0.00001 0.00003 -0.00001 0.00002 2.11427 A49 2.09036 0.00000 -0.00001 0.00000 -0.00001 2.09035 A50 2.07857 0.00000 -0.00002 0.00001 -0.00001 2.07856 A51 2.10680 0.00001 0.00002 0.00000 0.00002 2.10681 A52 2.09870 0.00000 0.00000 -0.00001 -0.00001 2.09869 A53 2.07751 0.00000 -0.00002 0.00002 -0.00001 2.07750 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00001 0.00001 2.10114 A56 2.09279 0.00000 -0.00001 -0.00001 -0.00001 2.09278 A57 2.09239 0.00000 0.00000 0.00001 0.00001 2.09241 A58 2.09503 0.00000 0.00001 -0.00001 -0.00001 2.09503 A59 2.09575 0.00000 -0.00001 0.00000 -0.00001 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09790 -0.00001 -0.00003 -0.00001 -0.00004 2.09787 A67 2.14013 0.00001 0.00003 0.00001 0.00004 2.14017 A68 2.04462 0.00000 0.00000 -0.00001 -0.00001 2.04461 A69 2.09341 0.00000 0.00001 0.00000 0.00002 2.09343 A70 2.08732 0.00000 -0.00002 0.00000 -0.00002 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07570 0.00000 0.00001 0.00000 0.00002 2.07571 A74 2.13635 0.00000 -0.00001 0.00000 -0.00001 2.13633 A75 2.06358 0.00000 0.00001 0.00000 0.00001 2.06359 A76 2.09940 0.00000 -0.00002 -0.00001 -0.00002 2.09938 A77 2.12020 0.00000 0.00001 0.00000 0.00001 2.12021 A78 2.08111 0.00000 0.00000 0.00000 -0.00001 2.08110 A79 2.11988 0.00000 0.00001 0.00001 0.00002 2.11989 A80 2.08220 0.00000 -0.00001 0.00000 -0.00001 2.08219 A81 2.08491 0.00000 0.00001 0.00000 0.00001 2.08492 A82 2.05093 0.00000 0.00000 -0.00001 -0.00001 2.05092 A83 2.14730 0.00000 -0.00001 0.00001 0.00000 2.14730 A84 3.14002 0.00001 0.00008 0.00003 0.00011 3.14013 A85 3.14362 0.00001 0.00020 0.00010 0.00029 3.14391 D1 -0.00063 0.00000 -0.00001 0.00002 0.00001 -0.00062 D2 3.12914 0.00000 0.00000 0.00001 0.00002 3.12915 D3 0.00845 0.00000 -0.00006 -0.00001 -0.00007 0.00838 D4 -3.11018 0.00000 -0.00007 -0.00003 -0.00009 -3.11027 D5 1.21030 0.00000 0.00019 0.00005 0.00023 1.21053 D6 -0.90711 0.00000 0.00018 0.00004 0.00022 -0.90689 D7 -3.00559 0.00000 0.00014 0.00003 0.00017 -3.00542 D8 0.00667 0.00000 0.00000 -0.00001 -0.00001 0.00667 D9 3.08194 0.00000 -0.00003 0.00004 0.00001 3.08195 D10 -0.00849 0.00000 0.00005 -0.00001 0.00004 -0.00845 D11 3.13705 0.00000 -0.00008 0.00003 -0.00005 3.13700 D12 -3.07610 0.00000 0.00007 -0.00006 0.00002 -3.07608 D13 0.06945 0.00000 -0.00005 -0.00002 -0.00007 0.06937 D14 -1.60702 0.00000 0.00002 -0.00006 -0.00005 -1.60707 D15 2.53404 0.00000 0.00007 -0.00010 -0.00003 2.53401 D16 0.48824 0.00000 0.00008 -0.00008 0.00001 0.48824 D17 1.45349 0.00000 -0.00001 -0.00001 -0.00002 1.45347 D18 -0.68864 0.00000 0.00005 -0.00004 0.00000 -0.68864 D19 -2.73444 0.00000 0.00006 -0.00002 0.00003 -2.73441 D20 -0.00297 0.00000 -0.00004 0.00002 -0.00003 -0.00299 D21 3.13171 0.00000 0.00006 -0.00001 0.00005 3.13175 D22 -0.00188 0.00001 0.00007 -0.00002 0.00005 -0.00184 D23 -3.13644 0.00000 -0.00003 0.00001 -0.00002 -3.13646 D24 0.00613 0.00000 -0.00006 0.00001 -0.00005 0.00608 D25 -3.13960 0.00000 0.00006 -0.00002 0.00004 -3.13956 D26 -0.00741 0.00000 0.00008 -0.00002 0.00006 -0.00735 D27 -3.13705 0.00000 0.00007 -0.00002 0.00005 -3.13700 D28 0.01434 -0.00001 -0.00013 0.00002 -0.00012 0.01423 D29 -3.13893 0.00000 -0.00002 0.00002 0.00000 -3.13892 D30 0.92565 0.00000 -0.00005 -0.00007 -0.00012 0.92554 D31 3.05057 0.00000 -0.00004 -0.00004 -0.00008 3.05049 D32 -1.11673 0.00000 -0.00004 -0.00004 -0.00009 -1.11681 D33 3.05489 0.00000 -0.00004 -0.00004 -0.00009 3.05481 D34 -1.10338 0.00000 -0.00003 -0.00002 -0.00005 -1.10343 D35 1.01251 0.00000 -0.00003 -0.00002 -0.00005 1.01246 D36 -1.13282 0.00000 -0.00012 -0.00005 -0.00018 -1.13300 D37 0.99209 0.00000 -0.00011 -0.00003 -0.00014 0.99195 D38 3.10798 0.00000 -0.00012 -0.00003 -0.00015 3.10783 D39 -1.02885 0.00000 0.00001 -0.00003 -0.00001 -1.02886 D40 1.10297 0.00000 0.00003 -0.00003 0.00000 1.10298 D41 -3.11764 0.00000 0.00003 -0.00005 -0.00002 -3.11766 D42 3.13697 0.00000 -0.00002 -0.00001 -0.00003 3.13694 D43 -1.01439 0.00000 0.00000 -0.00002 -0.00002 -1.01441 D44 1.04818 0.00000 -0.00001 -0.00004 -0.00004 1.04814 D45 1.03320 0.00000 0.00004 -0.00002 0.00002 1.03322 D46 -3.11816 0.00000 0.00006 -0.00002 0.00003 -3.11813 D47 -1.05559 0.00000 0.00005 -0.00005 0.00001 -1.05558 D48 -0.03566 0.00000 0.00000 0.00008 0.00008 -0.03558 D49 -3.14104 0.00000 -0.00002 0.00009 0.00007 -3.14097 D50 2.03797 0.00000 0.00001 0.00004 0.00006 2.03803 D51 -1.06740 0.00000 -0.00001 0.00005 0.00004 -1.06736 D52 -2.13558 0.00000 -0.00003 0.00006 0.00003 -2.13555 D53 1.04224 0.00000 -0.00004 0.00006 0.00002 1.04225 D54 1.00202 0.00000 0.00018 -0.00003 0.00015 1.00217 D55 3.10007 0.00000 0.00019 -0.00002 0.00016 3.10023 D56 -1.08999 0.00000 0.00018 -0.00002 0.00016 -1.08983 D57 -1.13659 0.00000 0.00018 -0.00003 0.00016 -1.13644 D58 0.96145 0.00000 0.00019 -0.00002 0.00017 0.96162 D59 3.05458 0.00000 0.00019 -0.00002 0.00017 3.05475 D60 3.07960 0.00000 0.00017 -0.00001 0.00016 3.07976 D61 -1.10554 0.00000 0.00017 0.00000 0.00017 -1.10537 D62 0.98759 0.00000 0.00017 0.00000 0.00017 0.98776 D63 2.36343 0.00000 -0.00016 0.00001 -0.00015 2.36328 D64 -0.79117 0.00000 -0.00015 0.00001 -0.00014 -0.79131 D65 -1.77235 0.00000 -0.00013 0.00001 -0.00012 -1.77247 D66 1.35624 0.00000 -0.00012 0.00001 -0.00011 1.35613 D67 0.30354 0.00000 -0.00013 0.00001 -0.00012 0.30342 D68 -2.85106 0.00000 -0.00012 0.00001 -0.00011 -2.85117 D69 -0.01451 0.00000 0.00012 0.00000 0.00012 -0.01440 D70 3.13975 0.00000 0.00000 -0.00001 -0.00001 3.13974 D71 3.10189 0.00000 0.00013 0.00002 0.00014 3.10204 D72 -0.02703 0.00000 0.00001 0.00001 0.00002 -0.02701 D73 2.82936 0.00000 0.00003 -0.00014 -0.00012 2.82924 D74 -0.31155 0.00000 0.00007 -0.00012 -0.00006 -0.31161 D75 -0.32549 0.00000 0.00015 -0.00013 0.00002 -0.32547 D76 2.81679 0.00000 0.00019 -0.00011 0.00008 2.81686 D77 3.12940 0.00000 0.00004 0.00001 0.00005 3.12946 D78 -0.03279 0.00000 0.00000 0.00001 0.00001 -0.03277 D79 -0.01286 0.00000 0.00000 -0.00001 -0.00001 -0.01287 D80 3.10813 0.00000 -0.00003 -0.00001 -0.00004 3.10808 D81 -3.13300 0.00000 -0.00004 -0.00003 -0.00006 -3.13306 D82 0.00337 0.00000 0.00000 -0.00001 -0.00001 0.00337 D83 0.00926 0.00000 0.00000 -0.00001 -0.00001 0.00926 D84 -3.13755 0.00000 0.00004 0.00001 0.00005 -3.13750 D85 0.00729 0.00000 -0.00001 0.00002 0.00001 0.00729 D86 3.13872 0.00000 -0.00003 0.00000 -0.00003 3.13868 D87 -3.11395 0.00000 0.00002 0.00002 0.00004 -3.11391 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14004 0.00000 0.00006 0.00002 0.00008 3.14012 D90 0.00200 0.00000 0.00002 -0.00001 0.00000 0.00200 D91 0.00856 0.00000 0.00008 0.00003 0.00012 0.00868 D92 -3.12948 0.00000 0.00004 0.00000 0.00004 -3.12944 D93 3.13960 0.00000 -0.00006 -0.00003 -0.00009 3.13952 D94 0.00031 0.00000 -0.00012 0.00000 -0.00013 0.00019 D95 -0.00555 0.00000 -0.00001 0.00000 -0.00001 -0.00556 D96 3.13835 0.00000 -0.00008 0.00002 -0.00005 3.13830 D97 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00014 D98 -3.13650 0.00000 -0.00004 0.00000 -0.00004 -3.13654 D99 3.13912 0.00000 0.00007 -0.00001 0.00005 3.13918 D100 0.00278 0.00000 0.00003 -0.00003 0.00000 0.00278 D101 -3.10665 0.00000 0.00001 0.00001 0.00002 -3.10662 D102 0.02488 0.00000 0.00004 0.00001 0.00004 0.02493 D103 0.00066 0.00000 0.00003 0.00001 0.00004 0.00070 D104 3.13219 0.00000 0.00005 0.00000 0.00006 3.13225 D105 -0.02626 0.00000 0.00007 -0.00002 0.00005 -0.02621 D106 3.10459 0.00000 0.00001 -0.00002 -0.00001 3.10458 D107 -3.13268 0.00000 0.00006 -0.00002 0.00004 -3.13264 D108 -0.00182 0.00000 -0.00001 -0.00002 -0.00003 -0.00185 D109 3.14073 0.00000 -0.00005 -0.00001 -0.00006 3.14066 D110 0.00096 0.00000 -0.00003 0.00000 -0.00003 0.00094 D111 0.00929 0.00000 -0.00008 0.00000 -0.00008 0.00920 D112 -3.13048 0.00000 -0.00005 0.00001 -0.00005 -3.13052 D113 -3.14123 0.00000 0.00004 0.00001 0.00004 -3.14119 D114 -0.00112 0.00000 0.00004 -0.00001 0.00004 -0.00109 D115 -0.00147 0.00000 0.00001 -0.00001 0.00001 -0.00147 D116 3.13864 0.00000 0.00002 -0.00002 0.00000 3.13864 D117 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D118 3.14136 0.00000 -0.00002 -0.00002 -0.00004 3.14131 D119 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D120 0.00126 0.00000 -0.00003 -0.00001 -0.00003 0.00123 D121 3.13239 0.00000 -0.00007 0.00001 -0.00006 3.13233 D122 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D123 -0.00865 0.00000 -0.00004 0.00003 -0.00001 -0.00866 D124 -3.13970 0.00000 0.00002 0.00003 0.00005 -3.13965 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000818 0.000006 NO RMS Displacement 0.000190 0.000004 NO Predicted change in Energy=-1.126245D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988523 7.925112 6.666729 2 9 0 -2.032065 10.800249 2.837357 3 9 0 2.387606 9.510000 -0.021475 4 8 0 1.075894 8.398726 4.442622 5 7 0 1.120295 11.153769 5.093041 6 7 0 2.125673 10.890917 5.957701 7 7 0 2.739732 12.499682 4.489900 8 7 0 -0.505177 7.357746 6.483391 9 7 0 3.779387 4.284874 11.994554 10 6 0 3.068281 11.722548 5.555837 11 6 0 1.508244 12.107725 4.226078 12 6 0 -0.107299 10.392657 5.135219 13 6 0 -0.066090 9.168008 4.179963 14 6 0 -1.360525 8.308912 4.362896 15 6 0 -1.357701 7.090933 3.428040 16 6 0 -1.491149 7.853040 5.792471 17 6 0 -2.205349 7.240668 8.035340 18 6 0 -0.886384 7.012468 7.763341 19 6 0 2.993091 4.750154 11.280849 20 6 0 0.113089 6.438008 8.683133 21 6 0 -0.103920 6.415966 10.065633 22 6 0 0.834762 5.861129 10.920514 23 6 0 2.016671 5.324569 10.398190 24 6 0 2.249112 5.351115 9.019318 25 6 0 1.301560 5.904749 8.172475 26 6 0 0.048595 9.657463 2.738912 27 6 0 1.174508 9.344480 1.979853 28 6 0 1.292210 9.826284 0.686042 29 6 0 0.322405 10.622747 0.099406 30 6 0 -0.806425 10.941975 0.845695 31 6 0 -0.921960 10.458268 2.137348 32 1 0 4.026033 11.775215 6.053230 33 1 0 0.868757 12.478465 3.437809 34 1 0 0.945575 7.984831 5.312584 35 1 0 -2.220488 8.939490 4.125034 36 1 0 -2.753175 7.027905 8.941036 37 1 0 -1.004454 6.852144 10.484365 38 1 0 0.662501 5.849285 11.990652 39 1 0 3.167164 4.937368 8.617953 40 1 0 1.475992 5.922895 7.103166 41 1 0 1.956002 8.733134 2.410504 42 1 0 0.450964 10.982968 -0.913994 43 1 0 -1.596898 11.561212 0.438688 44 1 0 -0.943565 11.046105 4.882739 45 1 0 -0.223741 10.055624 6.165878 46 1 0 -0.469859 6.482158 3.610008 47 1 0 -2.246601 6.478245 3.596240 48 1 0 -1.352119 7.411027 2.383694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883166 0.000000 3 F 8.726208 5.419517 0.000000 4 O 4.657300 4.243064 4.783689 0.000000 5 N 5.457390 3.892359 5.519631 2.831127 0.000000 6 N 5.954303 5.199188 6.142156 3.099760 1.351856 7 N 7.647103 5.328135 5.423531 4.425882 2.190396 8 N 2.553924 5.241734 7.437316 2.783552 4.357181 9 N 9.351024 12.652167 13.176643 9.014673 10.093729 10 C 7.234603 5.852718 6.038633 4.031953 2.081427 11 C 6.608476 4.021422 5.056002 3.740387 1.346165 12 C 4.090935 3.025066 5.796131 2.419792 1.445012 13 C 4.033536 2.886496 4.877464 1.401753 2.486859 14 C 2.846986 2.997498 5.891842 2.439377 3.844580 15 C 3.720825 3.816110 5.637230 2.943142 5.041759 16 C 1.735411 4.208482 7.182773 2.951199 4.266574 17 C 1.718989 6.302354 9.547637 5.001528 5.918564 18 C 2.540565 6.318638 8.806818 4.098710 5.320493 19 C 8.194521 11.538995 12.278651 7.984302 9.099595 20 C 3.987150 7.602889 9.506879 4.770046 6.011791 21 C 4.706486 8.671081 10.841148 6.077956 6.976543 22 C 6.080479 9.897021 11.638415 6.961367 7.877373 23 C 6.763032 10.175536 11.234983 6.767887 7.932697 24 C 6.292293 9.286451 9.952458 5.622323 7.096525 25 C 4.975335 7.971352 9.017657 4.492511 6.088348 26 C 5.258600 2.375878 3.621113 2.354228 2.988210 27 C 6.427460 3.624458 2.346128 2.639963 3.601168 28 C 7.596562 4.077692 1.341830 4.024501 4.605802 29 C 7.833850 3.615441 2.349016 4.937361 5.084781 30 C 6.909953 2.342862 3.606157 4.790524 4.668732 31 C 5.585952 1.356207 4.063614 3.680682 3.659324 32 H 8.025190 6.927694 6.687127 4.764247 3.122734 33 H 6.785098 3.404662 4.804720 4.206759 2.134920 34 H 4.161058 4.787448 5.732170 0.972176 3.181336 35 H 2.842368 2.270691 6.225234 3.355505 4.123215 36 H 2.456185 7.211482 10.626148 6.064375 6.843508 37 H 4.434201 8.667194 11.355305 6.574377 7.216989 38 H 6.781091 10.749676 12.675489 7.977675 8.713448 39 H 7.115221 9.737589 9.805937 5.812728 7.433595 40 H 4.912357 7.368323 8.028628 3.656271 5.615085 41 H 6.573939 4.512188 2.589271 2.239625 3.708623 42 H 8.868366 4.502384 2.591681 5.980149 6.046623 43 H 7.344817 2.553831 4.505052 5.759915 5.404826 44 H 4.135828 2.329992 6.124347 3.358650 2.077339 45 H 3.526181 3.860512 6.737965 2.721024 2.040426 46 H 4.215368 4.656542 5.524545 2.599198 5.152856 47 H 3.474446 4.393364 6.614777 3.929832 5.952892 48 H 4.613728 3.486397 4.916917 3.333164 5.240373 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436329 6.398667 0.000000 9 N 9.100448 11.175141 7.627119 0.000000 10 C 1.319704 1.359449 5.716770 9.863151 0.000000 11 C 2.204623 1.319012 5.631308 11.256300 2.085746 12 C 2.431235 3.600220 3.344631 9.973054 3.468407 13 C 3.306447 4.366778 2.962369 9.985015 4.271181 14 C 4.622092 5.864366 2.476457 10.042598 5.717548 15 C 5.742208 6.868120 3.183262 10.375393 6.750459 16 C 4.726245 6.417813 1.301855 8.886855 5.984772 17 C 6.033129 8.042462 2.304960 7.760744 7.351623 18 C 5.232130 7.346676 1.379423 6.863843 6.534318 19 C 8.172961 10.307103 6.484830 1.159362 9.021957 20 C 5.595254 7.824727 2.463135 5.389177 6.814654 21 C 6.470809 8.728502 3.725643 4.831393 7.652512 22 C 7.182947 9.436741 4.870663 3.508412 8.253763 23 C 7.121380 9.322712 5.081257 2.595479 8.092491 24 C 6.330729 8.476930 4.247776 3.511501 7.298075 25 C 5.517812 7.689138 2.868537 4.834450 6.619282 26 C 4.024459 4.287935 4.429050 11.333597 4.617158 27 C 4.372580 4.324993 5.200991 11.518647 4.693532 28 C 5.442288 4.869467 6.552369 12.836499 5.519524 29 C 6.135414 5.351896 7.218059 13.914521 6.206612 30 C 5.893421 5.318074 6.687381 13.771119 6.148827 31 C 4.906155 4.807272 5.354908 12.545037 5.404304 32 H 2.098208 2.150214 6.342786 9.563753 1.080491 33 H 3.232647 2.146601 6.114329 12.199368 3.145689 34 H 3.202209 4.927442 1.966902 8.146711 4.305298 35 H 5.104493 6.116525 3.317537 10.935871 6.145217 36 H 6.901181 8.940077 3.346985 7.715086 8.209056 37 H 6.826424 9.046946 4.063583 5.635306 8.037314 38 H 7.997213 10.237380 5.828280 3.487459 9.038244 39 H 6.603513 8.626246 4.888832 3.493135 7.444798 40 H 5.139593 7.188903 2.523480 5.649284 6.210121 41 H 4.155409 4.373214 4.953534 10.722209 4.479607 42 H 7.073424 6.061432 8.293235 14.918896 7.018265 43 H 6.690765 6.008278 7.443078 14.676088 6.926409 44 H 3.255741 3.979181 4.044535 10.890291 4.123778 45 H 2.502159 4.191002 2.731037 9.126886 3.740080 46 H 5.628996 6.876501 3.004036 9.653225 6.615616 47 H 6.645671 7.868916 3.484497 10.566696 7.719502 48 H 6.080970 6.861032 4.186605 11.334628 6.942020 11 12 13 14 15 11 C 0.000000 12 C 2.525466 0.000000 13 C 3.335055 1.553698 0.000000 14 C 4.762304 2.551284 1.564312 0.000000 15 C 5.832557 3.921651 2.558884 1.535394 0.000000 16 C 5.436202 2.965918 2.521927 1.506177 2.487800 17 C 7.210375 4.769439 4.811965 3.916851 4.687019 18 C 6.648919 4.351974 4.261436 3.669960 4.361552 19 C 10.300895 8.900507 8.904977 8.914977 9.277675 20 C 7.345576 5.317472 5.269113 4.933180 5.495956 21 C 8.312376 6.334277 6.497406 6.138690 6.788607 22 C 9.180905 7.408904 7.561879 7.335753 7.902940 23 C 9.185025 7.608918 7.601070 7.532366 7.942885 24 C 8.317200 6.786460 6.583934 6.592443 6.877387 25 C 7.354841 5.599207 5.334743 5.232551 5.566719 26 C 3.216524 2.511394 1.526220 2.538018 3.006600 27 C 3.576651 3.563432 2.531938 3.630109 3.686164 28 C 4.217049 4.698360 3.806020 4.781075 4.692838 29 C 4.543214 5.059348 4.349498 5.134533 5.135783 30 C 4.259537 4.380702 3.848688 4.428403 4.669362 31 C 3.604081 3.107284 2.563116 3.124922 3.632452 32 H 3.128627 4.454059 5.201166 6.624764 7.603862 33 H 1.080630 2.860854 3.519070 4.817744 5.829469 34 H 4.300622 2.633938 1.925150 2.514961 3.107352 35 H 4.894013 2.756399 2.167180 1.092585 2.155775 36 H 8.136037 5.727692 5.870970 4.953768 5.687218 37 H 8.549910 6.477151 6.781537 6.302488 7.069196 38 H 10.008595 8.260253 8.517725 8.265898 8.884888 39 H 8.570567 7.253394 6.931667 7.069144 7.214391 40 H 6.821350 5.134043 4.631835 4.609554 4.785466 41 H 3.858064 3.799381 2.721939 3.871840 3.835731 42 H 5.366867 6.103533 5.432294 6.186892 6.105119 43 H 4.927972 5.063776 4.697652 5.102228 5.383014 44 H 2.751292 1.090909 2.188860 2.817148 4.234507 45 H 3.312660 1.090600 2.180958 2.755726 4.191780 46 H 5.994951 4.213041 2.775187 2.167292 1.091779 47 H 6.796073 4.718865 3.511436 2.173530 1.092621 48 H 5.799572 4.243888 2.822664 2.173363 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226349 1.365917 0.000000 19 C 7.736834 6.615117 5.704494 0.000000 20 C 3.596084 2.537529 1.474777 4.229822 0.000000 21 C 4.716937 3.036153 2.503719 3.720639 1.399602 22 C 5.972804 4.412440 3.775667 2.454076 2.420635 23 C 6.317485 5.203840 4.268390 1.436118 2.793705 24 C 5.537302 4.937696 3.764160 2.455440 2.420113 25 C 4.154453 3.755250 2.486268 3.722413 1.399142 26 C 3.866649 6.242861 5.754570 10.281850 6.760386 27 C 4.885302 7.246957 6.567670 10.532028 7.382964 28 C 6.141368 8.539937 7.921616 11.870553 8.764942 29 C 6.585684 8.989274 8.557522 12.909089 9.551765 30 C 5.872049 8.206562 7.956208 12.714850 9.086069 31 C 4.524502 6.840055 6.597470 11.467947 7.751201 32 H 6.774271 7.957449 7.052665 8.817396 7.121327 33 H 5.701591 7.617213 7.188037 11.213959 8.035644 34 H 2.487023 4.230308 3.210572 7.090533 3.800828 35 H 2.119589 4.263417 4.327878 9.794776 5.699058 36 H 3.490991 1.079660 2.207286 6.609270 2.937680 37 H 4.822088 2.755145 2.728299 4.586187 2.159826 38 H 6.860808 5.079862 4.649967 2.672744 3.404134 39 H 6.179351 5.874396 4.633319 2.675138 3.403460 40 H 3.774561 4.019671 2.683994 4.596732 2.149219 41 H 4.908677 7.154235 6.300215 9.778687 6.928911 42 H 7.651466 10.057405 9.635846 13.929271 10.624296 43 H 6.513426 8.760504 8.651384 13.601874 9.856072 44 H 3.364985 5.100230 4.956952 9.801637 6.065812 45 H 2.568488 3.917350 3.500254 8.041079 4.420087 46 H 2.772273 4.813609 4.207719 8.592652 5.106698 47 H 2.698926 4.504287 4.415916 9.460121 5.607694 48 H 3.440126 5.718228 5.414459 10.252827 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408038 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386184 0.000000 26 C 8.013202 9.053663 9.017308 7.926563 6.721339 27 C 8.694275 9.601280 9.366820 8.164300 7.084946 28 C 10.077508 10.985268 10.729217 9.507170 8.451343 29 C 10.826099 11.833506 11.704964 10.538838 9.401738 30 C 10.294927 11.402213 11.435702 10.363500 9.137776 31 C 8.936840 10.067957 10.160312 9.137845 7.880440 32 H 7.866221 8.297655 8.032874 7.295491 6.810016 33 H 9.034824 9.989052 10.047032 9.157387 8.112837 34 H 5.114123 5.997605 5.838462 4.730280 3.554215 35 H 6.792551 8.061601 8.388901 7.537093 6.164110 36 H 2.942404 4.260633 5.270302 5.276422 4.277037 37 H 1.084689 2.134256 3.386459 3.871065 3.400014 38 H 2.148075 1.083979 2.155235 3.405045 3.871686 39 H 3.870661 3.405175 2.154716 1.084020 2.148198 40 H 3.393442 3.871322 3.392272 2.143894 1.083594 41 H 8.259149 9.051290 8.684764 7.429696 6.452005 42 H 11.904521 12.901012 12.744977 11.559489 10.443933 43 H 11.017287 12.176723 12.294116 11.268731 10.010399 44 H 7.000399 8.154824 8.480518 7.728996 6.503576 45 H 5.335687 6.428124 6.731626 6.032373 4.856206 46 H 6.466327 7.451926 7.321356 6.158952 4.928228 47 H 6.815277 7.969982 8.110054 7.133836 5.818957 48 H 7.846039 8.947732 8.940593 7.825829 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406108 1.385617 0.000000 29 C 2.823780 2.428194 1.385286 0.000000 30 C 2.442396 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379182 2.721808 2.393470 1.384084 32 H 5.593710 5.534624 6.330784 7.105847 7.152996 33 H 3.019797 3.470012 3.845205 3.858383 3.447621 34 H 3.197821 3.606681 4.991592 5.875726 5.636248 35 H 2.754188 4.036312 4.995209 5.050280 4.094335 36 H 7.295946 8.321736 9.609422 10.027786 9.200235 37 H 8.304865 9.126136 10.494156 11.127685 10.472340 38 H 10.023662 10.615773 12.000303 12.818086 12.341122 39 H 8.158916 8.213263 9.504324 10.629291 10.594938 40 H 5.918715 6.168183 7.513302 8.513050 8.340057 41 H 2.144863 1.081635 2.146943 3.403005 3.867635 42 H 3.906736 3.403309 2.146096 1.083175 2.163149 43 H 3.409242 3.869081 3.379069 2.163227 1.083493 44 H 2.740201 3.975992 4.909065 4.966103 4.040715 45 H 3.460751 4.470306 5.690282 6.117351 5.424895 46 H 3.333191 3.681607 4.778874 5.486026 5.257820 47 H 4.013772 4.746788 5.674663 6.000377 5.437324 48 H 2.671078 3.207051 3.963328 4.282189 3.889835 31 32 33 34 35 31 C 0.000000 32 H 6.446015 0.000000 33 H 2.996508 4.159733 0.000000 34 H 4.437082 4.940121 4.869643 0.000000 35 H 2.818467 7.125889 4.747637 3.513630 0.000000 36 H 7.836512 8.765503 8.550585 5.268977 5.208819 37 H 9.093055 8.317295 9.209689 5.642067 6.802709 38 H 10.992764 9.037864 10.823109 7.016928 8.929106 39 H 9.444550 7.353341 9.433171 5.014774 8.076515 40 H 7.139968 6.469523 7.535189 2.781926 5.624330 41 H 3.366506 5.177715 4.032984 3.162750 4.519431 42 H 3.386874 7.870894 4.620525 6.928473 6.058404 43 H 2.134823 7.948976 3.989428 6.558165 4.566337 44 H 2.807702 5.157378 2.724699 3.622846 2.577300 45 H 4.108369 4.585876 3.808684 2.526578 3.065583 46 H 4.264103 7.361985 6.146319 2.675862 3.060789 47 H 4.441129 8.569750 6.762632 3.924999 2.517545 48 H 3.087297 7.838121 5.632262 3.766569 2.474374 36 37 38 39 40 36 H 0.000000 37 H 2.338971 0.000000 38 H 4.728229 2.460358 0.000000 39 H 6.286902 4.955023 4.298840 0.000000 40 H 4.741801 4.295186 4.955270 2.475056 0.000000 41 H 8.229945 8.802821 10.088060 7.376123 5.490805 42 H 11.091918 12.210838 13.889901 11.609696 9.535716 43 H 9.704523 11.110443 13.083534 11.553007 9.254650 44 H 5.990860 6.997946 8.950353 8.256306 6.085380 45 H 4.823548 5.433335 7.239247 6.611161 4.565857 46 H 5.825052 6.905032 8.480446 6.379171 4.037483 47 H 5.396813 7.009208 8.906437 7.543259 5.144380 48 H 6.716284 8.127367 9.939385 8.087577 5.699664 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950674 2.521479 0.000000 44 H 4.457495 5.962450 4.521257 0.000000 45 H 4.539063 7.172154 6.078903 1.773597 0.000000 46 H 3.520014 6.447620 6.092969 4.761707 4.400307 47 H 4.914505 6.921821 6.019037 4.921212 4.846921 48 H 3.562632 5.185038 4.589880 4.430117 4.751005 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773422 1.772131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329254 0.0729443 0.0654516 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6010218540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5585720898 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000068 0.000097 -0.000110 Rot= 1.000000 -0.000004 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3326 1992. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2227 1145. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000421 0.000001762 -0.000000542 2 9 0.000004293 -0.000001086 0.000000166 3 9 0.000000575 0.000000119 -0.000000576 4 8 0.000004027 -0.000008585 0.000000910 5 7 0.000004591 0.000005169 -0.000003919 6 7 0.000001712 -0.000001150 -0.000000495 7 7 -0.000000886 -0.000002501 -0.000002301 8 7 -0.000004339 0.000000663 0.000004277 9 7 -0.000001200 0.000002449 -0.000002112 10 6 -0.000001454 -0.000000972 0.000004175 11 6 0.000000446 0.000001063 0.000003892 12 6 -0.000005753 -0.000002033 0.000005975 13 6 -0.000000802 0.000008711 -0.000004585 14 6 -0.000002060 -0.000003726 0.000000374 15 6 0.000002364 0.000006447 -0.000000132 16 6 0.000004348 -0.000003771 0.000002977 17 6 -0.000002906 0.000000512 0.000000392 18 6 0.000001545 -0.000000265 -0.000001684 19 6 0.000002152 -0.000009225 0.000002092 20 6 0.000001720 0.000000167 -0.000001800 21 6 -0.000000853 -0.000001421 0.000002442 22 6 0.000000876 0.000000072 -0.000001033 23 6 -0.000003525 0.000001519 -0.000002265 24 6 0.000000088 -0.000002929 -0.000000092 25 6 -0.000000419 0.000000842 -0.000002171 26 6 0.000000245 0.000001415 0.000001594 27 6 0.000002273 0.000001250 -0.000002763 28 6 -0.000001165 0.000000397 0.000004554 29 6 0.000000669 0.000001808 -0.000000688 30 6 0.000000571 0.000001468 0.000000629 31 6 -0.000005560 0.000001852 0.000003898 32 1 0.000002525 -0.000000159 0.000000536 33 1 0.000000029 0.000000015 -0.000000068 34 1 -0.000000131 -0.000000504 -0.000001012 35 1 -0.000001009 0.000002765 -0.000003473 36 1 0.000000713 -0.000001137 -0.000001588 37 1 0.000002123 -0.000002379 0.000000210 38 1 -0.000000865 -0.000001503 0.000000524 39 1 0.000000800 -0.000000538 -0.000002214 40 1 -0.000000331 -0.000000715 -0.000000279 41 1 -0.000000649 0.000001241 -0.000000837 42 1 -0.000000670 0.000001417 0.000000501 43 1 0.000000349 0.000000468 0.000000218 44 1 -0.000001942 0.000001230 -0.000001057 45 1 -0.000000189 -0.000000485 -0.000002127 46 1 -0.000000512 0.000000386 -0.000000463 47 1 -0.000001679 0.000000248 0.000000080 48 1 -0.000000558 -0.000000369 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009225 RMS 0.000002486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008349 RMS 0.000001552 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= -8.92D-09 DEPred=-1.13D-08 R= 7.92D-01 Trust test= 7.92D-01 RLast= 9.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00002 0.00155 0.00235 0.00313 Eigenvalues --- 0.00589 0.00643 0.00718 0.00867 0.00905 Eigenvalues --- 0.01372 0.01463 0.01709 0.01745 0.01752 Eigenvalues --- 0.01878 0.01965 0.02006 0.02099 0.02138 Eigenvalues --- 0.02169 0.02176 0.02202 0.02207 0.02216 Eigenvalues --- 0.02258 0.02335 0.02357 0.02505 0.02675 Eigenvalues --- 0.02783 0.03016 0.03467 0.03775 0.04285 Eigenvalues --- 0.04350 0.04843 0.05087 0.05284 0.05492 Eigenvalues --- 0.05539 0.05603 0.05783 0.06147 0.06797 Eigenvalues --- 0.07187 0.07607 0.08443 0.08835 0.09493 Eigenvalues --- 0.10735 0.12134 0.12343 0.13293 0.13690 Eigenvalues --- 0.13880 0.14753 0.15241 0.15403 0.15608 Eigenvalues --- 0.15709 0.15881 0.15935 0.15995 0.16370 Eigenvalues --- 0.16654 0.17124 0.18225 0.18423 0.19423 Eigenvalues --- 0.19657 0.19958 0.21117 0.21446 0.21605 Eigenvalues --- 0.21862 0.22557 0.23098 0.23357 0.23984 Eigenvalues --- 0.24131 0.24681 0.25027 0.25202 0.26584 Eigenvalues --- 0.27928 0.27966 0.28887 0.29292 0.30477 Eigenvalues --- 0.30952 0.31702 0.31952 0.33335 0.33720 Eigenvalues --- 0.34116 0.34318 0.34488 0.34662 0.34965 Eigenvalues --- 0.35334 0.35545 0.35555 0.35585 0.35629 Eigenvalues --- 0.35654 0.35932 0.36331 0.36600 0.36872 Eigenvalues --- 0.37065 0.37726 0.38424 0.39034 0.41104 Eigenvalues --- 0.41656 0.41953 0.42878 0.43115 0.44018 Eigenvalues --- 0.45233 0.46042 0.46581 0.47020 0.47417 Eigenvalues --- 0.48012 0.48351 0.49254 0.49942 0.50559 Eigenvalues --- 0.51106 0.52839 0.53302 0.55711 0.59111 Eigenvalues --- 0.61444 0.67196 1.26099 Eigenvalue 1 is 1.24D-11 Eigenvector: D74 D73 D76 D75 D89 1 0.27657 0.26334 0.24180 0.22857 -0.20826 D19 D18 D93 D91 D5 1 -0.20617 -0.18697 0.18200 -0.15929 -0.15232 Eigenvalue 2 is 2.03D-05 Eigenvector: D16 D15 D19 D14 D18 1 -0.37272 -0.33872 -0.32319 -0.30586 -0.28919 D17 D76 D74 D75 D73 1 -0.25633 -0.20058 -0.19068 -0.19038 -0.18048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 153 152 151 150 149 RFO step: Lambda=-1.25534176D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03438 0.01015 0.01192 0.28599 0.65756 Iteration 1 RMS(Cart)= 0.00011869 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 -0.00001 3.24841 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00001 2.53570 R5 2.64893 0.00001 0.00002 0.00000 0.00002 2.64895 R6 1.83715 0.00000 0.00000 0.00001 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00001 0.00001 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73068 0.00000 0.00001 0.00001 0.00003 2.73071 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 -0.00001 0.00000 -0.00001 2.49257 R13 2.46015 0.00000 -0.00001 0.00000 -0.00001 2.46014 R14 2.60673 0.00000 -0.00001 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 -0.00001 2.19087 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04209 0.00000 0.00000 0.00000 0.00001 2.04210 R18 2.93606 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06152 0.00000 0.00001 0.00000 0.00001 2.06153 R20 2.06093 0.00000 -0.00001 0.00001 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00002 0.00003 2.95615 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88412 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84626 0.00001 0.00001 0.00001 0.00002 2.84628 R25 2.06469 0.00000 0.00001 0.00000 0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06475 0.00000 0.00001 0.00000 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00001 0.00000 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78692 0.00000 0.00001 0.00001 0.00001 2.78694 R32 2.71387 0.00000 0.00001 0.00001 0.00002 2.71389 R33 2.64486 0.00000 0.00001 0.00000 0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 -0.00001 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 -0.00001 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61844 0.00000 -0.00001 0.00000 -0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 -0.00003 -0.00003 1.86721 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10682 0.00000 -0.00001 0.00000 0.00000 2.10682 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95884 0.00000 0.00001 0.00000 0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00001 0.00000 0.00001 2.12195 A11 2.14994 0.00000 -0.00001 0.00000 -0.00001 2.14993 A12 1.92926 0.00000 0.00000 0.00001 0.00001 1.92926 A13 2.14404 0.00000 0.00000 0.00000 -0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95486 0.00000 -0.00001 0.00001 0.00000 1.95485 A16 1.90602 0.00000 0.00000 -0.00001 0.00000 1.90602 A17 1.85570 0.00000 0.00002 0.00000 0.00002 1.85571 A18 1.92855 0.00000 -0.00002 -0.00001 -0.00003 1.92852 A19 1.91801 0.00000 0.00001 0.00000 0.00001 1.91803 A20 1.89862 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91662 0.00000 0.00003 0.00000 0.00003 1.91666 A22 1.92925 0.00000 -0.00003 0.00000 -0.00003 1.92922 A23 1.86680 0.00000 0.00001 -0.00001 0.00000 1.86680 A24 1.91668 0.00000 -0.00001 0.00001 0.00000 1.91668 A25 1.90682 0.00000 -0.00001 -0.00001 -0.00002 1.90680 A26 1.92700 0.00000 0.00001 0.00001 0.00002 1.92702 A27 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A28 1.92728 0.00000 0.00000 0.00001 0.00001 1.92729 A29 1.88481 0.00000 0.00000 -0.00001 -0.00001 1.88480 A30 1.91555 0.00000 0.00001 0.00001 0.00002 1.91557 A31 1.90363 0.00000 -0.00001 -0.00001 -0.00002 1.90361 A32 1.88920 0.00000 0.00002 0.00000 0.00001 1.88922 A33 1.92020 0.00000 0.00000 0.00001 0.00001 1.92022 A34 1.92794 0.00000 0.00000 0.00000 -0.00001 1.92793 A35 1.92803 0.00000 0.00001 0.00000 0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 -0.00001 1.89995 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 -0.00001 0.00000 -0.00001 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14173 0.00000 -0.00002 0.00000 -0.00002 2.14171 A41 2.15699 0.00001 0.00002 -0.00001 0.00002 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99304 0.00000 -0.00001 0.00000 -0.00001 1.99303 A46 2.08165 0.00000 -0.00001 0.00000 -0.00001 2.08164 A47 2.20843 0.00000 0.00001 0.00001 0.00002 2.20845 A48 2.11427 0.00000 0.00001 0.00000 0.00001 2.11429 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09035 A50 2.07856 0.00000 -0.00001 0.00000 0.00000 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09869 0.00000 0.00001 0.00000 0.00001 2.09870 A53 2.07750 0.00000 -0.00002 0.00000 -0.00002 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10114 0.00000 -0.00001 0.00000 0.00000 2.10114 A56 2.09278 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09241 0.00000 -0.00001 0.00002 0.00001 2.09242 A58 2.09503 0.00000 0.00001 -0.00002 -0.00001 2.09501 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10036 0.00000 -0.00001 0.00000 -0.00001 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00001 0.00000 0.00000 2.09787 A67 2.14017 -0.00001 -0.00001 0.00000 -0.00001 2.14016 A68 2.04461 0.00000 0.00001 0.00000 0.00001 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 -0.00001 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00001 0.00000 0.00001 2.05093 A83 2.14730 0.00000 -0.00001 0.00000 -0.00001 2.14729 A84 3.14013 0.00000 -0.00003 -0.00001 -0.00003 3.14009 A85 3.14391 -0.00001 -0.00009 0.00000 -0.00009 3.14382 D1 -0.00062 0.00000 -0.00001 -0.00002 -0.00003 -0.00065 D2 3.12915 0.00000 -0.00002 -0.00001 -0.00003 3.12913 D3 0.00838 0.00000 0.00001 0.00002 0.00002 0.00841 D4 -3.11027 0.00000 0.00003 0.00001 0.00004 -3.11023 D5 1.21053 0.00000 -0.00003 0.00004 0.00001 1.21054 D6 -0.90689 0.00000 -0.00002 0.00003 0.00001 -0.90688 D7 -3.00542 0.00000 -0.00002 0.00003 0.00001 -3.00541 D8 0.00667 0.00000 0.00001 0.00002 0.00002 0.00669 D9 3.08195 0.00000 -0.00004 0.00002 -0.00002 3.08193 D10 -0.00845 0.00000 0.00001 -0.00002 -0.00001 -0.00847 D11 3.13700 0.00000 -0.00002 0.00001 -0.00001 3.13699 D12 -3.07608 0.00000 0.00006 -0.00002 0.00003 -3.07605 D13 0.06937 0.00000 0.00003 0.00001 0.00004 0.06941 D14 -1.60707 0.00000 0.00006 0.00001 0.00008 -1.60699 D15 2.53401 0.00000 0.00010 0.00002 0.00012 2.53413 D16 0.48824 0.00000 0.00008 0.00003 0.00010 0.48834 D17 1.45347 0.00000 0.00001 0.00001 0.00002 1.45349 D18 -0.68864 0.00000 0.00004 0.00002 0.00007 -0.68857 D19 -2.73441 0.00000 0.00002 0.00003 0.00005 -2.73436 D20 -0.00299 0.00000 -0.00001 -0.00001 -0.00002 -0.00302 D21 3.13175 0.00000 0.00001 -0.00002 -0.00001 3.13174 D22 -0.00184 0.00000 0.00002 0.00000 0.00002 -0.00182 D23 -3.13646 0.00000 -0.00001 0.00001 0.00001 -3.13645 D24 0.00608 0.00000 -0.00001 0.00001 0.00000 0.00608 D25 -3.13956 0.00000 0.00002 -0.00002 0.00000 -3.13956 D26 -0.00735 0.00000 0.00002 0.00001 0.00003 -0.00732 D27 -3.13700 0.00000 0.00002 0.00000 0.00003 -3.13698 D28 0.01423 0.00000 -0.00002 0.00001 -0.00001 0.01421 D29 -3.13892 0.00000 -0.00003 0.00000 -0.00003 -3.13895 D30 0.92554 0.00000 0.00007 0.00002 0.00008 0.92562 D31 3.05049 0.00000 0.00004 0.00002 0.00006 3.05055 D32 -1.11681 0.00000 0.00005 0.00003 0.00007 -1.11674 D33 3.05481 0.00000 0.00004 0.00001 0.00005 3.05486 D34 -1.10343 0.00000 0.00002 0.00001 0.00004 -1.10339 D35 1.01246 0.00000 0.00002 0.00002 0.00004 1.01250 D36 -1.13300 0.00000 0.00005 0.00000 0.00006 -1.13295 D37 0.99195 0.00000 0.00003 0.00001 0.00004 0.99199 D38 3.10783 0.00000 0.00003 0.00002 0.00005 3.10788 D39 -1.02886 0.00000 0.00002 0.00000 0.00002 -1.02884 D40 1.10298 0.00000 0.00003 0.00002 0.00005 1.10302 D41 -3.11766 0.00000 0.00005 0.00001 0.00006 -3.11760 D42 3.13694 0.00000 0.00001 -0.00001 0.00000 3.13694 D43 -1.01441 0.00000 0.00001 0.00001 0.00003 -1.01439 D44 1.04814 0.00000 0.00003 0.00001 0.00004 1.04818 D45 1.03322 0.00000 0.00002 0.00000 0.00002 1.03324 D46 -3.11813 0.00000 0.00002 0.00002 0.00004 -3.11809 D47 -1.05558 0.00000 0.00004 0.00001 0.00006 -1.05552 D48 -0.03558 0.00000 -0.00009 -0.00001 -0.00010 -0.03568 D49 -3.14097 0.00000 -0.00009 0.00001 -0.00008 -3.14105 D50 2.03803 0.00000 -0.00005 -0.00002 -0.00007 2.03796 D51 -1.06736 0.00000 -0.00005 0.00000 -0.00005 -1.06740 D52 -2.13555 0.00000 -0.00006 -0.00001 -0.00007 -2.13562 D53 1.04225 0.00000 -0.00006 0.00001 -0.00005 1.04220 D54 1.00217 0.00000 0.00002 0.00003 0.00005 1.00223 D55 3.10023 0.00000 0.00002 0.00003 0.00005 3.10028 D56 -1.08983 0.00000 0.00001 0.00003 0.00004 -1.08979 D57 -1.13644 0.00000 0.00002 0.00001 0.00003 -1.13640 D58 0.96162 0.00000 0.00002 0.00001 0.00003 0.96165 D59 3.05475 0.00000 0.00001 0.00001 0.00002 3.05476 D60 3.07976 0.00000 0.00000 0.00001 0.00002 3.07978 D61 -1.10537 0.00000 0.00000 0.00002 0.00002 -1.10535 D62 0.98776 0.00000 -0.00001 0.00001 0.00000 0.98776 D63 2.36328 0.00000 -0.00001 0.00002 0.00001 2.36329 D64 -0.79131 0.00000 -0.00001 0.00003 0.00002 -0.79129 D65 -1.77247 0.00000 -0.00002 0.00004 0.00002 -1.77245 D66 1.35613 0.00000 -0.00002 0.00004 0.00003 1.35615 D67 0.30342 0.00000 -0.00002 0.00003 0.00001 0.30343 D68 -2.85117 0.00000 -0.00002 0.00004 0.00002 -2.85115 D69 -0.01440 0.00000 0.00000 -0.00002 -0.00001 -0.01441 D70 3.13974 0.00000 0.00002 -0.00001 0.00001 3.13975 D71 3.10204 0.00000 -0.00002 -0.00001 -0.00003 3.10201 D72 -0.02701 0.00000 -0.00001 0.00000 -0.00001 -0.02702 D73 2.82924 0.00000 0.00015 -0.00005 0.00010 2.82934 D74 -0.31161 0.00000 0.00013 -0.00006 0.00007 -0.31154 D75 -0.32547 0.00000 0.00014 -0.00006 0.00008 -0.32539 D76 2.81686 0.00000 0.00012 -0.00007 0.00005 2.81691 D77 3.12946 0.00000 -0.00001 0.00000 -0.00002 3.12944 D78 -0.03277 0.00000 -0.00001 0.00001 0.00000 -0.03277 D79 -0.01287 0.00000 0.00001 0.00000 0.00001 -0.01286 D80 3.10808 0.00000 0.00001 0.00002 0.00003 3.10811 D81 -3.13306 0.00000 0.00003 0.00001 0.00004 -3.13302 D82 0.00337 0.00000 0.00001 0.00000 0.00001 0.00338 D83 0.00926 0.00000 0.00001 0.00000 0.00001 0.00927 D84 -3.13750 0.00000 -0.00001 0.00000 -0.00001 -3.13751 D85 0.00729 0.00000 -0.00002 -0.00001 -0.00002 0.00727 D86 3.13868 0.00000 0.00000 0.00000 0.00001 3.13869 D87 -3.11391 0.00000 -0.00002 -0.00002 -0.00004 -3.11395 D88 0.01748 0.00000 -0.00001 -0.00001 -0.00002 0.01747 D89 3.14012 0.00000 -0.00002 0.00005 0.00004 3.14015 D90 0.00200 0.00000 0.00001 0.00001 0.00002 0.00202 D91 0.00868 0.00000 -0.00003 0.00004 0.00001 0.00869 D92 -3.12944 0.00000 0.00000 0.00000 -0.00001 -3.12944 D93 3.13952 0.00000 0.00003 -0.00005 -0.00002 3.13950 D94 0.00019 0.00000 0.00001 -0.00003 -0.00003 0.00016 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13830 0.00000 -0.00002 0.00001 -0.00001 3.13828 D97 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00016 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13918 0.00000 0.00001 -0.00002 0.00000 3.13917 D100 0.00278 0.00000 0.00003 -0.00001 0.00002 0.00280 D101 -3.10662 0.00000 -0.00001 0.00002 0.00001 -3.10661 D102 0.02493 0.00000 0.00000 0.00002 0.00001 0.02494 D103 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D104 3.13225 0.00000 0.00000 0.00000 -0.00001 3.13224 D105 -0.02621 0.00000 0.00002 0.00000 0.00002 -0.02619 D106 3.10458 0.00000 0.00002 -0.00001 0.00000 3.10458 D107 -3.13264 0.00000 0.00002 0.00002 0.00004 -3.13260 D108 -0.00185 0.00000 0.00001 0.00001 0.00002 -0.00183 D109 3.14066 0.00000 0.00001 -0.00001 0.00000 3.14067 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00920 0.00000 0.00001 -0.00001 0.00000 0.00920 D112 -3.13052 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14119 0.00000 -0.00001 0.00001 0.00000 -3.14119 D114 -0.00109 0.00000 0.00000 0.00002 0.00002 -0.00107 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13864 0.00000 0.00002 0.00001 0.00003 3.13866 D117 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D118 3.14131 0.00000 0.00002 0.00000 0.00002 3.14134 D119 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 D120 0.00123 0.00000 0.00001 -0.00001 0.00000 0.00123 D121 3.13233 0.00000 -0.00001 -0.00002 -0.00004 3.13229 D122 0.00134 0.00000 -0.00001 -0.00001 -0.00002 0.00132 D123 -0.00866 0.00000 -0.00003 -0.00002 -0.00005 -0.00871 D124 -3.13965 0.00000 -0.00003 -0.00001 -0.00003 -3.13968 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000758 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-2.078257D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988518 7.925126 6.666736 2 9 0 -2.032072 10.800174 2.837406 3 9 0 2.387655 9.510190 -0.021456 4 8 0 1.075924 8.398656 4.442575 5 7 0 1.120339 11.153804 5.092944 6 7 0 2.125827 10.890929 5.957478 7 7 0 2.739694 12.499752 4.489663 8 7 0 -0.505167 7.357773 6.483467 9 7 0 3.779310 4.284763 11.994622 10 6 0 3.068372 11.722596 5.555544 11 6 0 1.508186 12.107786 4.225968 12 6 0 -0.107238 10.392640 5.135215 13 6 0 -0.066049 9.167988 4.179956 14 6 0 -1.360495 8.308890 4.362921 15 6 0 -1.357680 7.090915 3.428070 16 6 0 -1.491125 7.853041 5.792514 17 6 0 -2.205382 7.240677 8.035363 18 6 0 -0.886400 7.012490 7.763407 19 6 0 2.993017 4.750013 11.280900 20 6 0 0.113067 6.438021 8.683210 21 6 0 -0.103996 6.415857 10.065705 22 6 0 0.834672 5.860994 10.920581 23 6 0 2.016612 5.324504 10.398259 24 6 0 2.249110 5.351168 9.019397 25 6 0 1.301578 5.904847 8.172560 26 6 0 0.048618 9.657466 2.738918 27 6 0 1.174556 9.344558 1.979859 28 6 0 1.292236 9.826398 0.686065 29 6 0 0.322390 10.622818 0.099439 30 6 0 -0.806460 10.941969 0.845728 31 6 0 -0.921974 10.458241 2.137376 32 1 0 4.026179 11.775275 6.052828 33 1 0 0.868602 12.478538 3.437778 34 1 0 0.945582 7.984755 5.312534 35 1 0 -2.220452 8.939471 4.125031 36 1 0 -2.753237 7.027885 8.941034 37 1 0 -1.004570 6.851939 10.484447 38 1 0 0.662362 5.849054 11.990712 39 1 0 3.167192 4.937485 8.618029 40 1 0 1.476052 5.923074 7.103263 41 1 0 1.956079 8.733244 2.410500 42 1 0 0.450919 10.983052 -0.913960 43 1 0 -1.596971 11.561155 0.438716 44 1 0 -0.943542 11.046055 4.882749 45 1 0 -0.223621 10.055621 6.165883 46 1 0 -0.469866 6.482107 3.610050 47 1 0 -2.246607 6.478254 3.596253 48 1 0 -1.352074 7.410997 2.383721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883079 0.000000 3 F 8.726257 5.419514 0.000000 4 O 4.657340 4.243053 4.783693 0.000000 5 N 5.457461 3.892326 5.519478 2.831218 0.000000 6 N 5.954457 5.199155 6.141876 3.099783 1.351861 7 N 7.647174 5.328065 5.423247 4.425985 2.190397 8 N 2.553920 5.241691 7.437428 2.783618 4.357255 9 N 9.351048 12.652168 13.176794 9.014756 10.093910 10 C 7.234738 5.852663 6.038298 4.032012 2.081431 11 C 6.608505 4.021366 5.055846 3.740510 1.346163 12 C 4.090960 3.025061 5.796073 2.419834 1.445027 13 C 4.033560 2.886472 4.877461 1.401765 2.486871 14 C 2.846981 2.997450 5.891901 2.439373 3.844608 15 C 3.720820 3.816057 5.637344 2.943100 5.041771 16 C 1.735409 4.208430 7.182849 2.951232 4.266635 17 C 1.718986 6.302287 9.547723 5.001601 5.918683 18 C 2.540569 6.318591 8.806930 4.098792 5.320606 19 C 8.194547 11.539002 12.278802 7.984392 9.099794 20 C 3.987164 7.602857 9.507007 4.770133 6.011923 21 C 4.706522 8.671103 10.841311 6.078100 6.976782 22 C 6.080511 9.897042 11.638580 6.961500 7.877613 23 C 6.763048 10.175525 11.235127 6.767974 7.932869 24 C 6.292299 9.286399 9.952571 5.622352 7.096601 25 C 4.975334 7.971281 9.017758 4.492526 6.088385 26 C 5.258607 2.375869 3.621111 2.354232 2.988152 27 C 6.427502 3.624455 2.346125 2.639968 3.601056 28 C 7.596586 4.077687 1.341833 4.024501 4.605663 29 C 7.833839 3.615440 2.349016 4.937362 5.084659 30 C 6.909910 2.342864 3.606158 4.790524 4.668648 31 C 5.585909 1.356200 4.063619 3.680684 3.659267 32 H 8.025366 6.927638 6.686726 4.764292 3.122741 33 H 6.785064 3.404594 4.804676 4.206903 2.134916 34 H 4.161077 4.787407 5.732187 0.972178 3.181451 35 H 2.842374 2.270612 6.225248 3.355505 4.123228 36 H 2.456182 7.211416 10.626233 6.064456 6.843654 37 H 4.434264 8.667269 11.355504 6.574573 7.217311 38 H 6.781129 10.749724 12.675674 7.977836 8.713743 39 H 7.115216 9.737509 9.806019 5.812703 7.433603 40 H 4.912347 7.368214 8.028701 3.656210 5.615020 41 H 6.574013 4.512183 2.589268 2.239632 3.708514 42 H 8.868348 4.502382 2.591685 5.980151 6.046501 43 H 7.344749 2.553844 4.505048 5.759919 5.404771 44 H 4.135787 2.329975 6.124293 3.358678 2.077353 45 H 3.526261 3.860520 6.737909 2.721055 2.040449 46 H 4.215358 4.656519 5.524721 2.599178 5.152910 47 H 3.474441 4.393275 6.614895 3.929811 5.952913 48 H 4.613729 3.486366 4.917017 3.333096 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436438 6.398776 0.000000 9 N 9.100689 11.175476 7.627120 0.000000 10 C 1.319701 1.359450 5.716896 9.863495 0.000000 11 C 2.204620 1.319009 5.631387 11.256540 2.085742 12 C 2.431252 3.600234 3.344630 9.973108 3.468423 13 C 3.306423 4.366780 2.962409 9.985073 4.271165 14 C 4.622119 5.864379 2.476475 10.042612 5.717569 15 C 5.742198 6.868113 3.183307 10.375402 6.750448 16 C 4.726343 6.417880 1.301852 8.886857 5.984865 17 C 6.033350 8.042614 2.304956 7.760779 7.351842 18 C 5.232320 7.346837 1.379421 6.863857 6.534522 19 C 8.173230 10.307450 6.484833 1.159359 9.022322 20 C 5.595463 7.824935 2.463133 5.389184 6.814900 21 C 6.471160 8.728838 3.725664 4.831392 7.652905 22 C 7.183294 9.437104 4.870677 3.508413 8.254175 23 C 7.121625 9.323011 5.081254 2.595485 8.092816 24 C 6.330837 8.477112 4.247758 3.511509 7.298258 25 C 5.517879 7.689258 2.868511 4.834458 6.619406 26 C 4.024345 4.287842 4.429098 11.333669 4.617039 27 C 4.372371 4.324815 5.201084 11.518756 4.693306 28 C 5.442049 4.869221 6.552453 12.836616 5.519243 29 C 6.135217 5.351664 7.218115 13.914619 6.206368 30 C 5.893293 5.317910 6.687402 13.771185 6.148664 31 C 4.906067 4.807166 5.354917 12.545087 5.404195 32 H 2.098213 2.150208 6.342938 9.564185 1.080491 33 H 3.232646 2.146601 6.114384 12.199580 3.145690 34 H 3.202308 4.927591 1.966943 8.146795 4.305431 35 H 5.104526 6.116503 3.317559 10.935901 6.145226 36 H 6.901448 8.940265 3.346981 7.715134 8.209323 37 H 6.826878 9.047361 4.063633 5.635293 8.037800 38 H 7.997633 10.237814 5.828301 3.487462 9.038737 39 H 6.603520 8.626358 4.888800 3.493153 7.444885 40 H 5.139515 7.188908 2.523438 5.649288 6.210103 41 H 4.155175 4.373049 4.953657 10.722339 4.479366 42 H 7.073222 6.061189 8.293292 14.919007 7.018010 43 H 6.690677 6.008145 7.443082 14.676146 6.926284 44 H 3.255784 3.979193 4.044489 10.890323 4.123810 45 H 2.502214 4.191030 2.731027 9.126908 3.740125 46 H 5.629010 6.876559 3.004091 9.653231 6.615648 47 H 6.645695 7.868915 3.484562 10.566725 7.719517 48 H 6.080910 6.860976 4.186646 11.334631 6.941951 11 12 13 14 15 11 C 0.000000 12 C 2.525481 0.000000 13 C 3.335078 1.553702 0.000000 14 C 4.762321 2.551295 1.564326 0.000000 15 C 5.832566 3.921650 2.558882 1.535388 0.000000 16 C 5.436248 2.965931 2.521958 1.506187 2.487818 17 C 7.210467 4.769480 4.812010 3.916854 4.687023 18 C 6.649027 4.351999 4.261486 3.669976 4.361582 19 C 10.301146 8.900577 8.905043 8.914993 9.277679 20 C 7.345720 5.317501 5.269165 4.933197 5.495987 21 C 8.312624 6.334394 6.497516 6.138739 6.788640 22 C 9.181170 7.409013 7.561979 7.335793 7.902964 23 C 9.185238 7.608967 7.601127 7.532378 7.942896 24 C 8.317321 6.786434 6.583940 6.592430 6.877398 25 C 7.354912 5.599153 5.334734 5.232533 5.566740 26 C 3.216477 2.511377 1.526213 2.538039 3.006624 27 C 3.576555 3.563389 2.531937 3.630162 3.686250 28 C 4.216904 4.698307 3.806010 4.781117 4.692922 29 C 4.543070 5.059308 4.349486 5.134553 5.135831 30 C 4.259430 4.380682 3.848674 4.428398 4.669363 31 C 3.604011 3.107272 2.563102 3.124910 3.632439 32 H 3.128621 4.454080 5.201147 6.624792 7.603849 33 H 1.080633 2.860861 3.519111 4.817751 5.829486 34 H 4.300760 2.633967 1.925141 2.514919 3.107277 35 H 4.893991 2.756419 2.167184 1.092589 2.155757 36 H 8.136153 5.727753 5.871021 4.953769 5.687208 37 H 8.550230 6.477349 6.781704 6.302577 7.069247 38 H 10.008916 8.260405 8.517852 8.265950 8.884910 39 H 8.570632 7.253317 6.931630 7.069106 7.214389 40 H 6.821329 5.133911 4.631767 4.609511 4.785492 41 H 3.857988 3.799335 2.721944 3.871910 3.835844 42 H 5.366722 6.103495 5.432283 6.186909 6.105161 43 H 4.927889 5.063777 4.697643 5.102209 5.382986 44 H 2.751291 1.090914 2.188846 2.817116 4.234469 45 H 3.312674 1.090598 2.180970 2.755762 4.191801 46 H 5.995024 4.213063 2.775215 2.167295 1.091777 47 H 6.796076 4.718869 3.511440 2.173523 1.092625 48 H 5.799552 4.243882 2.822648 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432185 0.000000 18 C 2.226350 1.365922 0.000000 19 C 7.736840 6.615154 5.704510 0.000000 20 C 3.596086 2.537551 1.474784 4.229832 0.000000 21 C 4.716968 3.036188 2.503738 3.720649 1.399607 22 C 5.972826 4.412474 3.775683 2.454091 2.420640 23 C 6.317484 5.203867 4.268398 1.436127 2.793707 24 C 5.537283 4.937719 3.764164 2.455439 2.420114 25 C 4.154427 3.755267 2.486268 3.722416 1.399141 26 C 3.866679 6.242893 5.754619 10.281927 6.760443 27 C 4.885368 7.247029 6.567762 10.532141 7.383064 28 C 6.141422 8.539992 7.921698 11.870672 8.765037 29 C 6.585712 8.989294 8.557572 12.909189 9.551831 30 C 5.872047 8.206546 7.956222 12.714919 9.086100 31 C 4.524493 6.840037 6.597476 11.468001 7.751221 32 H 6.774387 7.957724 7.052916 8.817849 7.121632 33 H 5.701606 7.617240 7.188099 11.214178 8.035747 34 H 2.487021 4.230370 3.210644 7.090623 3.800912 35 H 2.119611 4.263430 4.327901 9.794809 5.699085 36 H 3.490987 1.079660 2.207289 6.609320 2.937705 37 H 4.822155 2.755191 2.728333 4.586189 2.159836 38 H 6.860839 5.079896 4.649984 2.672766 3.404140 39 H 6.179314 5.874414 4.633318 2.675138 3.403460 40 H 3.774516 4.019682 2.683989 4.596728 2.149217 41 H 4.908767 7.154342 6.300341 9.778822 6.929044 42 H 7.651490 10.057420 9.635895 13.929381 10.624365 43 H 6.513407 8.760465 8.651379 13.601934 9.856086 44 H 3.364945 5.100208 4.956924 9.801682 6.065798 45 H 2.568526 3.917428 3.500286 8.041121 4.420104 46 H 2.772288 4.813610 4.207752 8.592651 5.106732 47 H 2.698954 4.504296 4.415964 9.460141 5.607745 48 H 3.440147 5.718235 5.414488 10.252826 6.540404 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408033 1.399151 0.000000 24 C 2.786653 2.423852 1.398580 0.000000 25 C 2.412627 2.787748 2.408694 1.386186 0.000000 26 C 8.013309 9.053766 9.017375 7.926587 6.721348 27 C 8.694417 9.601418 9.366928 8.164369 7.085005 28 C 10.077644 10.985404 10.729328 9.507245 8.451406 29 C 10.826208 11.833618 11.705050 10.538890 9.401774 30 C 10.295005 11.402293 11.435755 10.363515 9.137773 31 C 8.936910 10.068027 10.160351 9.137844 7.880421 32 H 7.866695 8.298159 8.033279 7.295729 6.810187 33 H 9.035013 9.989263 10.047209 9.157493 8.112894 34 H 5.114264 5.997737 5.838548 4.730307 3.554223 35 H 6.792616 8.061656 8.388927 7.537090 6.164100 36 H 2.942438 4.260673 5.270339 5.276458 4.277066 37 H 1.084686 2.134243 3.386447 3.871062 3.400018 38 H 2.148073 1.083981 2.155239 3.405051 3.871691 39 H 3.870662 3.405182 2.154724 1.084022 2.148196 40 H 3.393443 3.871322 3.392269 2.143890 1.083591 41 H 8.259320 9.051456 8.684899 7.429793 6.452096 42 H 11.904632 12.901128 12.745072 11.559550 10.443976 43 H 11.017349 12.176790 12.294157 11.268734 10.010382 44 H 7.000472 8.154895 8.480537 7.728947 6.503494 45 H 5.335804 6.428221 6.731650 6.032314 4.856121 46 H 6.466354 7.451943 7.321366 6.158968 4.928260 47 H 6.815312 7.970010 8.110083 7.133883 5.819020 48 H 7.846075 8.947756 8.940600 7.825830 6.543777 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406102 1.385612 0.000000 29 C 2.823775 2.428192 1.385286 0.000000 30 C 2.442392 2.786109 2.382125 1.390362 0.000000 31 C 1.394684 2.379189 2.721811 2.393473 1.384085 32 H 5.593577 5.534366 6.330459 7.105565 7.152810 33 H 3.019806 3.470009 3.845157 3.858309 3.447550 34 H 3.197812 3.606690 4.991596 5.875721 5.636233 35 H 2.754179 4.036327 4.995207 5.050256 4.094288 36 H 7.295981 8.321808 9.609477 10.027803 9.200216 37 H 8.305023 9.126322 10.494332 11.127836 10.472464 38 H 10.023790 10.615934 12.000460 12.818220 12.341227 39 H 8.158901 8.213293 9.504367 10.629313 10.594924 40 H 5.918678 6.168202 7.513332 8.513054 8.340019 41 H 2.144866 1.081635 2.146939 3.403003 3.867635 42 H 3.906731 3.403308 2.146100 1.083174 2.163145 43 H 3.409242 3.869081 3.379065 2.163222 1.083493 44 H 2.740177 3.975952 4.909014 4.966061 4.040688 45 H 3.460741 4.470269 5.690235 6.117318 5.424884 46 H 3.333257 3.681749 4.779014 5.486123 5.257865 47 H 4.013785 4.746871 5.674740 6.000406 5.437294 48 H 2.671091 3.207121 3.963405 4.282239 3.889844 31 32 33 34 35 31 C 0.000000 32 H 6.445895 0.000000 33 H 2.996467 4.159730 0.000000 34 H 4.437063 4.940258 4.869776 0.000000 35 H 2.818417 7.125909 4.747585 3.513604 0.000000 36 H 7.836494 8.765839 8.550624 5.269050 5.208831 37 H 9.093175 8.317867 9.209936 5.642256 6.802818 38 H 10.992859 9.038463 10.823366 7.017086 8.929178 39 H 9.444517 7.353468 9.433239 5.014749 8.076486 40 H 7.139909 6.469530 7.535176 2.781841 5.624292 41 H 3.366512 5.177434 4.033005 3.162774 4.519464 42 H 3.386874 7.870593 4.620451 6.928470 6.058372 43 H 2.134827 7.948831 3.989363 6.558148 4.566275 44 H 2.807679 5.157419 2.724667 3.622852 2.577272 45 H 4.108366 4.585934 3.808679 2.526603 3.065649 46 H 4.264131 7.362012 6.146410 2.675799 3.060783 47 H 4.441089 8.569775 6.762622 3.924950 2.517515 48 H 3.087291 7.838041 5.632266 3.766480 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.339000 0.000000 38 H 4.728265 2.460339 0.000000 39 H 6.286938 4.955022 4.298851 0.000000 40 H 4.741824 4.295193 4.955273 2.475047 0.000000 41 H 8.230054 8.803032 10.088247 7.376178 5.490857 42 H 11.091929 12.210988 13.890040 11.609730 9.535730 43 H 9.704479 11.110552 13.083627 11.552983 9.254600 44 H 5.990857 6.998097 8.950468 8.256214 6.085232 45 H 4.823651 5.433549 7.239392 6.611047 4.565689 46 H 5.825036 6.905072 8.480459 6.379177 4.037530 47 H 5.396800 7.009245 8.906454 7.543303 5.144466 48 H 6.716278 8.127427 9.939411 8.087560 5.699675 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950674 2.521466 0.000000 44 H 4.457455 5.962409 4.521253 0.000000 45 H 4.539017 7.172121 6.078912 1.773607 0.000000 46 H 3.520192 6.447715 6.092984 4.761696 4.400332 47 H 4.914628 6.921841 6.018966 4.921164 4.846960 48 H 3.562715 5.185081 4.589862 4.430089 4.751021 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773418 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329291 0.0729432 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5949107085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5524608952 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000058 0.000008 0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1654 1462. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2212 1159. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000575 -0.000000436 -0.000001031 2 9 -0.000000970 0.000000345 0.000000654 3 9 -0.000000860 0.000000573 0.000000330 4 8 -0.000003349 -0.000002455 0.000006426 5 7 0.000001768 -0.000003818 -0.000000143 6 7 -0.000002751 -0.000000372 0.000002231 7 7 -0.000000014 -0.000000813 -0.000001232 8 7 -0.000000536 -0.000000768 -0.000000167 9 7 0.000002553 -0.000003723 0.000000421 10 6 0.000000419 -0.000000960 0.000001297 11 6 -0.000004810 0.000003555 -0.000000761 12 6 0.000001277 0.000001317 0.000000784 13 6 -0.000000955 -0.000000167 0.000000021 14 6 0.000001019 0.000004641 -0.000000666 15 6 -0.000002011 0.000000208 0.000000472 16 6 0.000001893 0.000001954 -0.000003815 17 6 0.000002124 -0.000000780 0.000002593 18 6 -0.000000355 -0.000000709 0.000000992 19 6 -0.000005750 0.000003555 -0.000001502 20 6 -0.000002716 -0.000000024 -0.000000372 21 6 -0.000001042 -0.000000425 -0.000001565 22 6 0.000001379 -0.000002609 -0.000000132 23 6 0.000003110 -0.000004880 -0.000002798 24 6 -0.000001053 -0.000001211 0.000000109 25 6 0.000000491 -0.000000529 0.000000258 26 6 -0.000000383 0.000000874 -0.000000076 27 6 -0.000000634 0.000000454 0.000000879 28 6 0.000001921 0.000001037 -0.000000405 29 6 -0.000000989 0.000000563 -0.000000523 30 6 -0.000000961 0.000001849 0.000000577 31 6 0.000001218 0.000000650 0.000000534 32 1 0.000002106 -0.000001392 0.000001112 33 1 0.000001746 -0.000000307 0.000001287 34 1 0.000003270 0.000000452 -0.000001946 35 1 0.000000115 0.000000790 0.000000480 36 1 0.000000923 0.000000095 -0.000000977 37 1 0.000000583 -0.000000270 -0.000000722 38 1 -0.000000240 -0.000001582 -0.000000595 39 1 -0.000000427 -0.000000843 -0.000000878 40 1 -0.000000123 -0.000000231 -0.000002019 41 1 -0.000000538 0.000000842 -0.000000494 42 1 0.000000261 0.000001706 0.000000466 43 1 0.000000510 0.000001396 0.000001019 44 1 0.000001422 0.000000205 0.000001317 45 1 0.000000718 -0.000000398 -0.000001237 46 1 0.000000869 0.000000085 0.000000082 47 1 0.000000536 0.000001393 -0.000000157 48 1 -0.000000190 0.000001162 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006426 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 0.000006129 RMS 0.000001088 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= -1.21D-09 DEPred=-2.08D-09 R= 5.84D-01 Trust test= 5.84D-01 RLast= 4.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00003 0.00204 0.00232 0.00377 Eigenvalues --- 0.00615 0.00670 0.00746 0.00885 0.01231 Eigenvalues --- 0.01413 0.01562 0.01703 0.01763 0.01798 Eigenvalues --- 0.01966 0.02041 0.02094 0.02098 0.02125 Eigenvalues --- 0.02162 0.02185 0.02197 0.02210 0.02254 Eigenvalues --- 0.02265 0.02336 0.02451 0.02580 0.02762 Eigenvalues --- 0.02823 0.03123 0.03544 0.04013 0.04350 Eigenvalues --- 0.04814 0.04897 0.05006 0.05235 0.05469 Eigenvalues --- 0.05603 0.05637 0.05931 0.06079 0.06824 Eigenvalues --- 0.07255 0.07556 0.08375 0.08825 0.09748 Eigenvalues --- 0.11107 0.11836 0.13116 0.13524 0.13926 Eigenvalues --- 0.14731 0.14899 0.15340 0.15485 0.15646 Eigenvalues --- 0.15743 0.15871 0.15989 0.16092 0.16381 Eigenvalues --- 0.16693 0.17131 0.18167 0.19012 0.19707 Eigenvalues --- 0.19902 0.19977 0.21329 0.21609 0.21768 Eigenvalues --- 0.22114 0.22540 0.23000 0.23442 0.23804 Eigenvalues --- 0.24255 0.24509 0.25065 0.25524 0.26888 Eigenvalues --- 0.27835 0.28281 0.28889 0.30048 0.30543 Eigenvalues --- 0.31113 0.31854 0.32293 0.33413 0.33797 Eigenvalues --- 0.34207 0.34482 0.34654 0.34723 0.35044 Eigenvalues --- 0.35327 0.35514 0.35562 0.35592 0.35629 Eigenvalues --- 0.35655 0.36091 0.36303 0.36760 0.37052 Eigenvalues --- 0.37316 0.38068 0.38300 0.39070 0.41443 Eigenvalues --- 0.41646 0.42210 0.42503 0.43141 0.44288 Eigenvalues --- 0.45161 0.46054 0.46656 0.46862 0.47447 Eigenvalues --- 0.48017 0.48330 0.49315 0.49761 0.50595 Eigenvalues --- 0.51144 0.51590 0.53169 0.55486 0.59342 Eigenvalues --- 0.61752 0.66893 1.26986 Eigenvalue 1 is 5.79D-11 Eigenvector: D7 D76 D106 D50 D6 1 0.23304 -0.18870 0.18481 0.18154 0.17285 D31 D5 D101 D68 D34 1 0.17107 0.16966 -0.16450 0.16368 0.16357 Eigenvalue 2 is 2.88D-05 Eigenvector: D16 D15 D19 D14 D18 1 -0.36566 -0.32926 -0.32819 -0.29859 -0.29179 D17 D76 D74 D75 D73 1 -0.26113 -0.22603 -0.21269 -0.20929 -0.19595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 154 153 152 151 150 RFO step: Lambda=-5.79979507D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.36066 0.15815 -0.01047 -0.01285 0.50451 Iteration 1 RMS(Cart)= 0.00071404 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00003 -0.00003 3.27942 R2 3.24841 0.00000 0.00000 0.00000 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53570 0.00000 0.00000 -0.00007 -0.00008 2.53562 R5 2.64895 0.00000 0.00000 0.00000 -0.00001 2.64894 R6 1.83715 0.00000 0.00000 -0.00004 -0.00004 1.83711 R7 2.55465 0.00000 0.00000 -0.00007 -0.00007 2.55457 R8 2.54388 0.00000 0.00000 -0.00003 -0.00003 2.54385 R9 2.73071 -0.00001 -0.00001 0.00002 0.00001 2.73072 R10 2.49387 0.00000 0.00000 0.00001 0.00001 2.49388 R11 2.56899 0.00000 0.00000 0.00008 0.00008 2.56907 R12 2.49257 0.00000 0.00000 -0.00005 -0.00005 2.49251 R13 2.46014 0.00000 0.00000 0.00004 0.00004 2.46018 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00001 0.00001 2.19088 R16 2.04183 0.00000 0.00000 0.00004 0.00005 2.04188 R17 2.04210 0.00000 0.00000 -0.00004 -0.00004 2.04206 R18 2.93607 0.00000 0.00000 0.00006 0.00006 2.93613 R19 2.06153 0.00000 0.00000 0.00002 0.00002 2.06155 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95615 -0.00001 -0.00001 -0.00004 -0.00005 2.95610 R22 2.88412 0.00000 0.00000 -0.00003 -0.00003 2.88409 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90145 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00001 2.06317 R27 2.06476 0.00000 0.00000 0.00001 0.00000 2.06477 R28 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06416 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 -0.00001 -0.00002 2.04025 R31 2.78694 0.00000 -0.00001 -0.00003 -0.00004 2.78690 R32 2.71389 0.00000 -0.00001 -0.00014 -0.00015 2.71374 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 -0.00003 -0.00003 2.61830 R36 2.04976 0.00000 0.00000 -0.00001 -0.00001 2.04975 R37 2.64401 0.00000 0.00000 -0.00003 -0.00003 2.64398 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 -0.00007 -0.00008 2.64286 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00002 0.00002 2.04771 R43 2.63332 0.00000 0.00000 -0.00003 -0.00003 2.63329 R44 2.63557 0.00000 0.00000 0.00002 0.00002 2.63559 R45 2.61843 0.00000 0.00000 0.00003 0.00003 2.61846 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00001 0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61554 0.00000 0.00000 -0.00002 -0.00002 2.61552 R51 2.04751 0.00000 0.00000 -0.00001 -0.00001 2.04749 A1 1.56224 0.00000 0.00000 0.00002 0.00002 1.56226 A2 1.86721 0.00001 0.00002 0.00005 0.00006 1.86727 A3 1.91280 0.00000 0.00001 0.00007 0.00007 1.91288 A4 2.10682 0.00000 0.00000 -0.00006 -0.00007 2.10675 A5 2.26125 0.00000 0.00000 0.00001 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00004 0.00004 1.78507 A8 1.95885 0.00000 0.00000 -0.00004 -0.00004 1.95881 A9 2.01128 0.00000 0.00000 -0.00006 -0.00006 2.01122 A10 2.12195 0.00000 0.00000 0.00004 0.00004 2.12198 A11 2.14993 0.00000 0.00000 0.00002 0.00002 2.14995 A12 1.92926 0.00000 0.00000 -0.00004 -0.00005 1.92922 A13 2.14404 0.00000 0.00000 0.00003 0.00004 2.14407 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95485 0.00000 0.00000 -0.00007 -0.00007 1.95478 A16 1.90602 0.00000 0.00000 0.00009 0.00009 1.90611 A17 1.85571 0.00000 0.00000 0.00008 0.00008 1.85579 A18 1.92852 0.00000 0.00001 0.00009 0.00010 1.92862 A19 1.91803 0.00000 -0.00001 -0.00024 -0.00025 1.91778 A20 1.89863 0.00000 0.00000 0.00005 0.00005 1.89868 A21 1.91666 0.00000 -0.00001 -0.00001 -0.00002 1.91664 A22 1.92922 0.00000 0.00001 -0.00008 -0.00008 1.92914 A23 1.86680 0.00000 0.00000 0.00010 0.00010 1.86690 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00001 0.00012 0.00012 1.90692 A26 1.92702 0.00000 0.00000 -0.00011 -0.00011 1.92690 A27 1.94219 0.00000 0.00000 -0.00001 -0.00001 1.94218 A28 1.92729 0.00000 -0.00001 -0.00004 -0.00005 1.92724 A29 1.88480 0.00000 0.00001 -0.00001 0.00000 1.88480 A30 1.91557 0.00000 -0.00001 -0.00001 -0.00002 1.91555 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88922 0.00000 0.00000 0.00007 0.00007 1.88929 A33 1.92022 0.00000 -0.00001 0.00004 0.00003 1.92025 A34 1.92793 0.00000 0.00000 -0.00008 -0.00008 1.92785 A35 1.92804 0.00000 0.00000 0.00002 0.00002 1.92806 A36 1.89995 0.00000 0.00000 -0.00001 -0.00001 1.89995 A37 1.89504 0.00000 0.00000 0.00002 0.00002 1.89506 A38 1.89194 0.00000 0.00000 0.00001 0.00002 1.89196 A39 1.98440 0.00000 0.00000 0.00001 0.00001 1.98441 A40 2.14171 0.00000 0.00000 0.00001 0.00001 2.14172 A41 2.15701 0.00000 0.00000 -0.00001 -0.00001 2.15700 A42 1.92615 0.00000 0.00000 -0.00003 -0.00003 1.92612 A43 2.11201 0.00000 0.00000 -0.00004 -0.00004 2.11197 A44 2.24476 0.00000 0.00000 0.00006 0.00006 2.24482 A45 1.99303 0.00000 0.00000 0.00004 0.00005 1.99308 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 -0.00004 -0.00005 2.20840 A48 2.11429 0.00000 0.00000 -0.00002 -0.00002 2.11427 A49 2.09035 0.00000 0.00000 0.00002 0.00003 2.09037 A50 2.07855 0.00000 0.00000 -0.00001 -0.00001 2.07855 A51 2.10682 0.00000 0.00000 -0.00002 -0.00002 2.10680 A52 2.09870 0.00000 0.00000 0.00001 0.00001 2.09871 A53 2.07748 0.00000 0.00000 0.00001 0.00001 2.07749 A54 2.08922 0.00000 0.00000 0.00002 0.00002 2.08924 A55 2.10114 0.00000 0.00000 -0.00006 -0.00006 2.10108 A56 2.09278 0.00000 0.00000 0.00004 0.00004 2.09282 A57 2.09242 0.00000 -0.00001 -0.00010 -0.00011 2.09231 A58 2.09501 0.00000 0.00001 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-1.05534 D48 -0.03568 0.00000 0.00001 0.00059 0.00061 -0.03507 D49 -3.14105 0.00000 0.00001 0.00025 0.00025 -3.14079 D50 2.03796 0.00000 0.00001 0.00070 0.00071 2.03867 D51 -1.06740 0.00000 0.00000 0.00035 0.00035 -1.06705 D52 -2.13562 0.00000 0.00001 0.00070 0.00071 -2.13491 D53 1.04220 0.00000 0.00000 0.00035 0.00035 1.04255 D54 1.00223 0.00000 -0.00002 0.00006 0.00003 1.00226 D55 3.10028 0.00000 -0.00002 0.00002 0.00000 3.10028 D56 -1.08979 0.00000 -0.00002 0.00000 -0.00002 -1.08981 D57 -1.13640 0.00000 -0.00001 0.00012 0.00011 -1.13629 D58 0.96165 0.00000 -0.00001 0.00008 0.00007 0.96172 D59 3.05476 0.00000 -0.00001 0.00006 0.00005 3.05482 D60 3.07978 0.00000 -0.00001 0.00004 0.00003 3.07981 D61 -1.10535 0.00000 -0.00001 0.00000 -0.00001 -1.10536 D62 0.98776 0.00000 -0.00001 -0.00002 -0.00003 0.98773 D63 2.36329 0.00000 -0.00001 0.00016 0.00015 2.36344 D64 -0.79129 0.00000 -0.00002 0.00042 0.00040 -0.79089 D65 -1.77245 0.00000 -0.00002 0.00012 0.00010 -1.77235 D66 1.35615 0.00000 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-0.00011 -3.13762 D85 0.00727 0.00000 0.00001 -0.00011 -0.00010 0.00717 D86 3.13869 0.00000 0.00000 -0.00005 -0.00005 3.13864 D87 -3.11395 0.00000 0.00002 -0.00005 -0.00003 -3.11398 D88 0.01747 0.00000 0.00001 0.00001 0.00002 0.01749 D89 3.14015 0.00000 -0.00003 -0.00009 -0.00012 3.14003 D90 0.00202 0.00000 -0.00001 0.00003 0.00002 0.00205 D91 0.00869 0.00000 -0.00002 -0.00015 -0.00017 0.00852 D92 -3.12944 0.00000 0.00000 -0.00003 -0.00003 -3.12947 D93 3.13950 0.00000 0.00002 0.00020 0.00023 3.13972 D94 0.00016 0.00000 0.00002 0.00015 0.00017 0.00033 D95 -0.00556 0.00000 0.00000 0.00008 0.00008 -0.00548 D96 3.13828 0.00000 0.00000 0.00003 0.00003 3.13831 D97 -0.00016 0.00000 0.00000 -0.00011 -0.00010 -0.00026 D98 -3.13653 0.00000 0.00000 0.00003 0.00003 -3.13650 D99 3.13917 0.00000 0.00001 -0.00006 -0.00005 3.13912 D100 0.00280 0.00000 0.00000 0.00008 0.00008 0.00288 D101 -3.10661 0.00000 -0.00001 -0.00037 -0.00037 -3.10699 D102 0.02494 0.00000 0.00000 -0.00020 -0.00021 0.02473 D103 0.00069 0.00000 0.00000 -0.00004 -0.00004 0.00065 D104 3.13224 0.00000 0.00000 0.00013 0.00013 3.13237 D105 -0.02619 0.00000 0.00000 0.00035 0.00034 -0.02585 D106 3.10458 0.00000 0.00000 0.00035 0.00035 3.10493 D107 -3.13260 0.00000 -0.00001 0.00001 0.00000 -3.13261 D108 -0.00183 0.00000 -0.00001 0.00001 0.00001 -0.00182 D109 3.14067 0.00000 0.00000 0.00020 0.00020 3.14087 D110 0.00093 0.00000 0.00000 0.00004 0.00004 0.00097 D111 0.00920 0.00000 0.00000 0.00003 0.00003 0.00924 D112 -3.13053 0.00000 0.00000 -0.00013 -0.00013 -3.13066 D113 -3.14119 0.00000 0.00000 -0.00017 -0.00018 -3.14137 D114 -0.00107 0.00000 -0.00001 -0.00013 -0.00014 -0.00121 D115 -0.00146 0.00000 0.00000 -0.00001 -0.00001 -0.00147 D116 3.13866 0.00000 -0.00001 0.00003 0.00002 3.13869 D117 0.00035 0.00000 0.00000 -0.00001 -0.00002 0.00033 D118 3.14134 0.00000 -0.00001 0.00003 0.00003 3.14136 D119 -3.13976 0.00000 0.00000 -0.00006 -0.00005 -3.13981 D120 0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00122 D121 3.13229 0.00000 0.00001 0.00002 0.00003 3.13232 D122 0.00132 0.00000 0.00001 0.00001 0.00002 0.00134 D123 -0.00871 0.00000 0.00002 -0.00003 -0.00001 -0.00872 D124 -3.13968 0.00000 0.00001 -0.00003 -0.00002 -3.13971 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.003038 0.000006 NO RMS Displacement 0.000714 0.000004 NO Predicted change in Energy=-2.107762D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988464 7.924523 6.666248 2 9 0 -2.031412 10.801331 2.838299 3 9 0 2.386611 9.509173 -0.022209 4 8 0 1.076100 8.398559 4.442538 5 7 0 1.120366 11.153815 5.093211 6 7 0 2.125696 10.891540 5.958050 7 7 0 2.739391 12.499952 4.489720 8 7 0 -0.504903 7.357924 6.483336 9 7 0 3.778923 4.285372 11.995201 10 6 0 3.068161 11.723215 5.555930 11 6 0 1.508066 12.107563 4.225937 12 6 0 -0.107050 10.392392 5.135660 13 6 0 -0.065813 9.168007 4.180010 14 6 0 -1.360223 8.308842 4.362689 15 6 0 -1.357185 7.090958 3.427732 16 6 0 -1.490957 7.852825 5.792216 17 6 0 -2.205366 7.240178 8.034953 18 6 0 -0.886273 7.012436 7.763173 19 6 0 2.992733 4.750356 11.281184 20 6 0 0.113147 6.438075 8.683065 21 6 0 -0.103682 6.416712 10.065612 22 6 0 0.834919 5.861917 10.920578 23 6 0 2.016483 5.324580 10.398324 24 6 0 2.248711 5.350341 9.019439 25 6 0 1.301312 5.904070 8.172483 26 6 0 0.048775 9.657746 2.739073 27 6 0 1.174294 9.344349 1.979622 28 6 0 1.291715 9.826062 0.685741 29 6 0 0.321977 10.622877 0.099474 30 6 0 -0.806462 10.942559 0.846169 31 6 0 -0.921709 10.458923 2.137863 32 1 0 4.025879 11.776358 6.053389 33 1 0 0.868586 12.477746 3.437424 34 1 0 0.945518 7.984057 5.312150 35 1 0 -2.220175 8.939406 4.124714 36 1 0 -2.753389 7.026964 8.940413 37 1 0 -1.003967 6.853426 10.484300 38 1 0 0.662777 5.850662 11.990743 39 1 0 3.166480 4.935990 8.618057 40 1 0 1.475570 5.921581 7.103127 41 1 0 1.955657 8.732616 2.409956 42 1 0 0.450253 10.982994 -0.914004 43 1 0 -1.596854 11.562051 0.439407 44 1 0 -0.943650 11.045671 4.883783 45 1 0 -0.222958 10.054781 6.166187 46 1 0 -0.469393 6.482139 3.609803 47 1 0 -2.246132 6.478285 3.595778 48 1 0 -1.351448 7.411110 2.383412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883151 0.000000 3 F 8.725709 5.419512 0.000000 4 O 4.657282 4.243056 4.783813 0.000000 5 N 5.457587 3.891347 5.520483 2.831390 0.000000 6 N 5.954776 5.198320 6.143494 3.100546 1.351822 7 N 7.647231 5.326637 5.424639 4.426080 2.190325 8 N 2.553931 5.241524 7.437126 2.783406 4.356918 9 N 9.350866 12.651742 13.177434 9.014781 10.093607 10 C 7.235023 5.851584 6.040043 4.032528 2.081400 11 C 6.608458 4.019911 5.056700 3.740350 1.346146 12 C 4.090919 3.024611 5.796726 2.419841 1.445032 13 C 4.033549 2.886437 4.877440 1.401761 2.486843 14 C 2.846972 2.997793 5.891256 2.439282 3.844588 15 C 3.720737 3.816921 5.636122 2.942878 5.041715 16 C 1.735396 4.208493 7.182379 2.951142 4.266633 17 C 1.718989 6.302165 9.547379 5.001531 5.918691 18 C 2.540542 6.318343 8.806682 4.098642 5.320369 19 C 8.194369 11.538572 12.279268 7.984357 9.099509 20 C 3.987113 7.602528 9.506949 4.769995 6.011635 21 C 4.706500 8.670357 10.841080 6.077712 6.975903 22 C 6.080454 9.896307 11.638505 6.961158 7.876793 23 C 6.762957 10.175177 11.235449 6.767943 7.932669 24 C 6.292212 9.286509 9.953206 5.622693 7.097094 25 C 4.975254 7.971432 9.018182 4.492848 6.088881 26 C 5.258478 2.375882 3.621081 2.354303 2.988058 27 C 6.427202 3.624456 2.346104 2.640097 3.601598 28 C 7.596199 4.077724 1.341793 4.024646 4.606308 29 C 7.833431 3.615446 2.349012 4.937458 5.084951 30 C 6.909630 2.342868 3.606161 4.790599 4.668475 31 C 5.585779 1.356207 4.063609 3.680742 3.658828 32 H 8.025786 6.926634 6.688813 4.765036 3.122741 33 H 6.784834 3.402838 4.804778 4.206315 2.134904 34 H 4.160930 4.787389 5.732200 0.972157 3.182118 35 H 2.842472 2.270960 6.224474 3.355437 4.123204 36 H 2.456155 7.211303 10.625890 6.064416 6.843818 37 H 4.434298 8.666195 11.354988 6.573965 7.215954 38 H 6.781055 10.748721 12.675461 7.977344 8.712564 39 H 7.115070 9.737859 9.806956 5.813263 7.434546 40 H 4.912254 7.368830 8.029398 3.657012 5.616245 41 H 6.573687 4.512182 2.589245 2.239777 3.709416 42 H 8.867877 4.502382 2.591704 5.980261 6.046888 43 H 7.344504 2.553864 4.505041 5.759985 5.404427 44 H 4.135215 2.329578 6.125375 3.358763 2.077431 45 H 3.526483 3.860399 6.738233 2.720586 2.040509 46 H 4.215216 4.657311 5.523694 2.598972 5.152901 47 H 3.474255 4.394156 6.613503 3.929590 5.952831 48 H 4.613686 3.487531 4.915482 3.332873 5.240297 6 7 8 9 10 6 N 0.000000 7 N 2.262654 0.000000 8 N 4.436487 6.398468 0.000000 9 N 9.100649 11.175518 7.627083 0.000000 10 C 1.319706 1.359491 5.716872 9.863615 0.000000 11 C 2.204630 1.318982 5.630893 11.256328 2.085786 12 C 2.431178 3.600177 3.344026 9.972451 3.468383 13 C 3.306766 4.366571 2.962179 9.984954 4.271303 14 C 4.622460 5.864160 2.476481 10.042627 5.717722 15 C 5.742595 6.867821 3.183453 10.375570 6.750609 16 C 4.726676 6.417798 1.301873 8.886809 5.985090 17 C 6.033578 8.042669 2.304984 7.760551 7.352092 18 C 5.232387 7.346684 1.379416 6.863745 6.534593 19 C 8.173228 10.307493 6.484768 1.159364 9.022471 20 C 5.595481 7.824810 2.463111 5.389090 6.814967 21 C 6.470416 8.728084 3.725529 4.831205 7.652241 22 C 7.182610 9.436443 4.870552 3.508201 8.253582 23 C 7.121728 9.323098 5.081241 2.595413 8.093042 24 C 6.331834 8.477975 4.247894 3.511533 7.299377 25 C 5.518893 7.690024 2.868680 4.834451 6.620464 26 C 4.024632 4.287459 4.428910 11.333680 4.617091 27 C 4.373426 4.325268 5.200868 11.519078 4.694221 28 C 5.443162 4.869877 6.552224 12.837029 5.520298 29 C 6.135837 5.351781 7.217849 13.914840 6.206866 30 C 5.893342 5.317330 6.687166 13.771158 6.148493 31 C 4.905880 4.806316 5.354722 12.544950 5.403765 32 H 2.098259 2.150280 6.343138 9.564569 1.080516 33 H 3.232635 2.146563 6.113642 12.199205 3.145714 34 H 3.203664 4.928253 1.966581 8.146878 4.306546 35 H 5.104757 6.116209 3.317580 10.935894 6.145280 36 H 6.901804 8.940520 3.347006 7.714867 8.209746 37 H 6.825547 9.046048 4.063410 5.635048 8.036535 38 H 7.996497 10.236734 5.828108 3.487194 9.037674 39 H 6.605107 8.627809 4.888952 3.493350 7.446657 40 H 5.141436 7.190418 2.523787 5.649336 6.212014 41 H 4.156782 4.374068 4.953439 10.722835 4.480903 42 H 7.073938 6.061480 8.293015 14.919308 7.018648 43 H 6.690470 6.007305 7.442857 14.676015 6.925832 44 H 3.255563 3.979323 4.043580 10.889288 4.123769 45 H 2.501932 4.191052 2.730039 9.125708 3.739993 46 H 5.629526 6.876380 3.004239 9.653438 6.615932 47 H 6.646053 7.868611 3.484771 10.566951 7.719662 48 H 6.081280 6.860598 4.186746 11.334789 6.942050 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.334695 1.553733 0.000000 14 C 4.761939 2.551295 1.564300 0.000000 15 C 5.832077 3.921648 2.558847 1.535382 0.000000 16 C 5.436006 2.965749 2.521894 1.506184 2.487795 17 C 7.210382 4.769201 4.811943 3.916864 4.687021 18 C 6.648701 4.351450 4.261302 3.669958 4.361649 19 C 10.300934 8.899926 8.904887 8.914966 9.277765 20 C 7.345399 5.316878 5.268971 4.933177 5.496059 21 C 8.311759 6.333283 6.497028 6.138598 6.788766 22 C 9.180383 7.407954 7.561534 7.335666 7.903076 23 C 9.185081 7.608399 7.601007 7.532386 7.942977 24 C 8.317828 6.786429 6.584198 6.592606 6.877458 25 C 7.355358 5.599179 5.334992 5.232707 5.566774 26 C 3.215881 2.511497 1.526197 2.537903 3.006556 27 C 3.576686 3.563820 2.531930 3.629747 3.685537 28 C 4.217231 4.698836 3.806026 4.780657 4.692119 29 C 4.542994 5.059680 4.349460 5.134156 5.135303 30 C 4.258767 4.380821 3.848649 4.428209 4.669325 31 C 3.603036 3.107231 2.563082 3.124899 3.632711 32 H 3.128684 4.454065 5.201441 6.625122 7.604238 33 H 1.080612 2.860869 3.518368 4.816998 5.828520 34 H 4.301118 2.634222 1.925167 2.514638 3.106622 35 H 4.893592 2.756534 2.167162 1.092593 2.155759 36 H 8.136262 5.727596 5.870993 4.953753 5.687102 37 H 8.548882 6.475854 6.780965 6.302323 7.069395 38 H 10.007774 8.259061 8.517227 8.265735 8.885029 39 H 8.571611 7.253647 6.932094 7.069322 7.214354 40 H 6.822437 5.134566 4.632467 4.609852 4.785445 41 H 3.858547 3.799879 2.721947 3.871410 3.834819 42 H 5.366807 6.103920 5.432264 6.186470 6.104543 43 H 4.927060 5.063834 4.697622 5.102109 5.383141 44 H 2.751597 1.090924 2.188954 2.816968 4.234484 45 H 3.312843 1.090596 2.180816 2.755772 4.191641 46 H 5.994610 4.213028 2.775229 2.167316 1.091781 47 H 6.795577 4.718807 3.511370 2.173459 1.092627 48 H 5.798999 4.243989 2.822643 2.173371 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.432197 0.000000 18 C 2.226335 1.365919 0.000000 19 C 7.736766 6.614942 5.704392 0.000000 20 C 3.596064 2.537503 1.474765 4.229732 0.000000 21 C 4.716870 3.036240 2.503710 3.720503 1.399610 22 C 5.972730 4.412456 3.775632 2.453929 2.420615 23 C 6.317466 5.203753 4.268356 1.436050 2.793684 24 C 5.537374 4.937560 3.764159 2.455410 2.420113 25 C 4.154525 3.755115 2.486270 3.722363 1.399140 26 C 3.866549 6.242766 5.754439 10.281879 6.760286 27 C 4.885088 7.246839 6.567589 10.532357 7.382995 28 C 6.141093 8.539747 7.921501 11.870959 8.764968 29 C 6.585380 8.988990 8.557303 12.909302 9.551660 30 C 5.871829 8.206288 7.955953 12.714826 9.085868 31 C 4.524388 6.839865 6.597245 11.467820 7.750988 32 H 6.774792 7.958137 7.053195 8.818273 7.121934 33 H 5.701086 7.616992 7.187576 11.213792 8.035239 34 H 2.486784 4.230258 3.210455 7.090647 3.800785 35 H 2.119666 4.263515 4.327920 9.794775 5.699089 36 H 3.490977 1.079652 2.207312 6.609091 2.937695 37 H 4.821992 2.755402 2.728309 4.586016 2.159840 38 H 6.860682 5.079889 4.649905 2.672610 3.404097 39 H 6.179402 5.874182 4.633277 2.675237 3.403428 40 H 3.774715 4.019488 2.684014 4.596706 2.149225 41 H 4.908448 7.154164 6.300200 9.779192 6.929044 42 H 7.651121 10.057078 9.635613 13.929558 10.624202 43 H 6.513229 8.760205 8.651097 13.601751 9.855818 44 H 3.364382 5.099370 4.955922 9.800655 6.064759 45 H 2.568323 3.917170 3.499459 8.039950 4.419073 46 H 2.772237 4.813541 4.207789 8.592757 5.106788 47 H 2.698887 4.504266 4.416075 9.460280 5.607879 48 H 3.440134 5.718244 5.414533 10.252896 6.540449 21 22 23 24 25 21 C 0.000000 22 C 1.385545 0.000000 23 C 2.408017 1.399133 0.000000 24 C 2.786643 2.423808 1.398540 0.000000 25 C 2.412623 2.787710 2.408661 1.386188 0.000000 26 C 8.012848 9.053362 9.017335 7.926945 6.721672 27 C 8.694109 9.601208 9.367089 8.164894 7.085420 28 C 10.077340 10.985217 10.729533 9.507810 8.451829 29 C 10.825753 11.833264 11.705110 10.539342 9.402112 30 C 10.294432 11.401788 11.435662 10.363847 9.138050 31 C 8.936322 10.067486 10.160199 9.138121 7.880681 32 H 7.866195 8.297733 8.033777 7.297224 6.811577 33 H 9.034065 9.988389 10.046869 9.157704 8.113029 34 H 5.113981 5.997514 5.838574 4.730620 3.554495 35 H 6.792481 8.061532 8.388946 7.537285 6.164298 36 H 2.942691 4.260792 5.270227 5.276203 4.276823 37 H 1.084681 2.134228 3.386426 3.871046 3.400013 38 H 2.148022 1.083980 2.155245 3.405019 3.871652 39 H 3.870647 3.405161 2.154726 1.084017 2.148154 40 H 3.393451 3.871295 3.392243 2.143901 1.083602 41 H 8.259138 9.051389 8.685184 7.430406 6.452561 42 H 11.904191 12.900803 12.745175 11.560040 10.444329 43 H 11.016711 12.176206 12.293994 11.269014 10.010623 44 H 6.998869 8.153374 8.479589 7.728622 6.503188 45 H 5.334351 6.426776 6.730593 6.031745 4.855617 46 H 6.466491 7.452069 7.321443 6.158995 4.928246 47 H 6.815617 7.970287 8.110212 7.133861 5.818961 48 H 7.846143 8.947816 8.940659 7.825904 6.543825 26 27 28 29 30 26 C 0.000000 27 C 1.393476 0.000000 28 C 2.406117 1.385627 0.000000 29 C 2.823756 2.428175 1.385286 0.000000 30 C 2.442388 2.786106 2.382153 1.390369 0.000000 31 C 1.394696 2.379190 2.721841 2.393463 1.384073 32 H 5.593797 5.535502 6.331742 7.106231 7.152753 33 H 3.018639 3.469413 3.844767 3.857620 3.446329 34 H 3.197829 3.606727 4.991643 5.875727 5.636236 35 H 2.753933 4.035817 4.994604 5.049670 4.093905 36 H 7.295873 8.321633 9.609236 10.027495 9.199956 37 H 8.304278 9.125737 10.493736 11.127062 10.471561 38 H 10.023187 10.615556 12.000101 12.817662 12.340486 39 H 8.159505 8.214088 9.505218 10.630058 10.595536 40 H 5.919430 6.168988 7.514095 8.513761 8.340709 41 H 2.144850 1.081634 2.146942 3.402988 3.867633 42 H 3.906717 3.403302 2.146097 1.083179 2.163141 43 H 3.409243 3.869074 3.379079 2.163218 1.083488 44 H 2.740625 3.976724 4.909976 4.966908 4.041259 45 H 3.460720 4.470386 5.690504 6.117572 5.425054 46 H 3.333339 3.681228 4.778437 5.485835 5.258007 47 H 4.013666 4.746114 5.673825 5.999747 5.437163 48 H 2.671048 3.206218 3.962372 4.281608 3.889892 31 32 33 34 35 31 C 0.000000 32 H 6.445588 0.000000 33 H 2.994939 4.159774 0.000000 34 H 4.437071 4.941620 4.869678 0.000000 35 H 2.818248 7.126098 4.746858 3.513447 0.000000 36 H 7.836330 8.766421 8.550591 5.268988 5.208906 37 H 9.092271 8.316706 9.208577 5.641804 6.802559 38 H 10.992083 9.037505 10.822193 7.016760 8.928951 39 H 9.445050 7.355727 9.433841 5.015217 8.076727 40 H 7.140607 6.471819 7.535855 2.782510 5.624655 41 H 3.366512 5.179265 4.032793 3.162823 4.518930 42 H 3.386861 7.871410 4.619980 6.928485 6.057732 43 H 2.134823 7.948450 3.988107 6.558150 4.565992 44 H 2.807994 5.157335 2.725251 3.622973 2.577218 45 H 4.108403 4.585758 3.808986 2.526383 3.066031 46 H 4.264505 7.362563 6.145502 2.675017 3.060805 47 H 4.441294 8.570155 6.761662 3.924272 2.517452 48 H 3.087739 7.838353 5.631189 3.765877 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.339697 0.000000 38 H 4.728466 2.460272 0.000000 39 H 6.286568 4.955003 4.298856 0.000000 40 H 4.741476 4.295203 4.955244 2.474990 0.000000 41 H 8.229898 8.802600 10.088046 7.377057 5.491653 42 H 11.091575 12.210218 13.889510 11.610526 9.536434 43 H 9.704210 11.109571 13.082785 11.553543 9.255262 44 H 5.990109 6.996024 8.948609 8.256280 6.085591 45 H 4.823597 5.431828 7.237720 6.610747 4.565764 46 H 5.824850 6.905240 8.480609 6.379087 4.037378 47 H 5.396617 7.009668 8.906800 7.543097 5.144170 48 H 6.716195 8.127494 9.939462 8.087564 5.699688 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950667 2.521443 0.000000 44 H 4.458254 5.963324 4.521704 0.000000 45 H 4.539135 7.172440 6.079101 1.773646 0.000000 46 H 3.519253 6.447346 6.093282 4.761698 4.399954 47 H 4.913574 6.921057 6.019047 4.921019 4.846809 48 H 3.561464 5.184345 4.590173 4.430371 4.750986 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773427 1.772133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329370 0.0729412 0.0654534 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6172061389 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5747551334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000166 0.000037 0.000026 Rot= 1.000000 0.000001 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1332 708. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1283 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534193 A.U. after 7 cycles NFock= 7 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 -0.000003471 -0.000010157 -0.000007432 2 9 -0.000000846 -0.000006727 -0.000004450 3 9 0.000024653 0.000002280 -0.000014133 4 8 0.000022087 0.000019315 -0.000039019 5 7 -0.000057716 -0.000025134 0.000019470 6 7 0.000036085 -0.000007601 -0.000004158 7 7 0.000057374 -0.000011791 0.000013029 8 7 -0.000031682 -0.000020285 -0.000015404 9 7 -0.000004566 -0.000001343 -0.000007367 10 6 -0.000014007 0.000038504 -0.000003820 11 6 0.000003839 -0.000000769 0.000011004 12 6 0.000000328 -0.000027366 -0.000019339 13 6 -0.000011366 0.000010127 0.000018167 14 6 0.000002071 0.000005115 -0.000001741 15 6 -0.000012930 -0.000007705 0.000006548 16 6 0.000005596 0.000022695 0.000012185 17 6 0.000000346 0.000005516 -0.000013622 18 6 0.000004906 -0.000005954 0.000005500 19 6 0.000044901 -0.000028184 0.000032984 20 6 0.000000015 -0.000008747 0.000010947 21 6 -0.000003159 0.000007080 -0.000014477 22 6 -0.000021030 -0.000001136 0.000012251 23 6 -0.000019701 0.000014276 0.000002817 24 6 0.000005835 0.000007063 -0.000037384 25 6 -0.000008277 -0.000005159 -0.000008391 26 6 -0.000007941 -0.000001081 -0.000004646 27 6 0.000005957 -0.000005481 -0.000010024 28 6 -0.000033394 -0.000000244 0.000025716 29 6 0.000002177 0.000004395 -0.000009659 30 6 0.000007628 0.000001152 -0.000002230 31 6 0.000001629 -0.000002461 0.000012169 32 1 -0.000014047 -0.000003017 -0.000009911 33 1 -0.000008481 0.000009503 -0.000003440 34 1 -0.000003220 0.000006157 0.000029443 35 1 -0.000002637 -0.000001646 0.000005773 36 1 0.000006732 0.000002576 0.000010621 37 1 -0.000005039 0.000003458 -0.000002750 38 1 0.000005985 -0.000002998 0.000001211 39 1 0.000004872 -0.000003178 0.000004720 40 1 0.000000681 0.000003545 0.000004342 41 1 0.000000583 0.000001345 0.000002502 42 1 -0.000000099 0.000000534 0.000002653 43 1 -0.000001881 0.000004270 0.000000542 44 1 0.000011620 -0.000005932 -0.000002745 45 1 0.000008601 0.000022410 0.000001247 46 1 -0.000001257 0.000003129 -0.000001278 47 1 0.000001830 -0.000002487 -0.000005661 48 1 0.000000417 0.000002140 -0.000002756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057716 RMS 0.000014793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055101 RMS 0.000009449 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= 9.51D-08 DEPred=-2.11D-09 R=-4.51D+01 Trust test=-4.51D+01 RLast= 4.14D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00195 0.00221 0.00362 0.00498 Eigenvalues --- 0.00532 0.00625 0.00768 0.00883 0.01190 Eigenvalues --- 0.01462 0.01594 0.01735 0.01776 0.01842 Eigenvalues --- 0.01982 0.02059 0.02094 0.02098 0.02135 Eigenvalues --- 0.02168 0.02190 0.02202 0.02227 0.02254 Eigenvalues --- 0.02264 0.02343 0.02450 0.02582 0.02759 Eigenvalues --- 0.02896 0.03153 0.03490 0.04017 0.04627 Eigenvalues --- 0.04805 0.04918 0.04958 0.05266 0.05470 Eigenvalues --- 0.05597 0.05716 0.05924 0.06291 0.06815 Eigenvalues --- 0.07245 0.07879 0.08366 0.08900 0.10477 Eigenvalues --- 0.11111 0.12282 0.13181 0.13588 0.14157 Eigenvalues --- 0.14760 0.14917 0.15347 0.15482 0.15635 Eigenvalues --- 0.15752 0.15866 0.15994 0.16104 0.16417 Eigenvalues --- 0.16635 0.17359 0.18164 0.19090 0.19740 Eigenvalues --- 0.19937 0.20287 0.21328 0.21603 0.21807 Eigenvalues --- 0.22224 0.22551 0.22985 0.23504 0.23962 Eigenvalues --- 0.24346 0.24517 0.25074 0.25474 0.26860 Eigenvalues --- 0.27843 0.28634 0.28927 0.30460 0.30630 Eigenvalues --- 0.31064 0.31813 0.32713 0.33360 0.33888 Eigenvalues --- 0.34256 0.34477 0.34685 0.35037 0.35059 Eigenvalues --- 0.35331 0.35515 0.35574 0.35599 0.35646 Eigenvalues --- 0.35842 0.36100 0.36414 0.36764 0.37197 Eigenvalues --- 0.37758 0.38137 0.38524 0.39148 0.41549 Eigenvalues --- 0.41766 0.42238 0.42507 0.43130 0.44537 Eigenvalues --- 0.45296 0.46158 0.46775 0.47128 0.47470 Eigenvalues --- 0.48294 0.48503 0.49413 0.49705 0.50577 Eigenvalues --- 0.51199 0.51683 0.53427 0.55497 0.59357 Eigenvalues --- 0.61778 0.67254 1.26977 Eigenvalue 1 is 1.70D-10 Eigenvector: D16 D19 D15 D14 D18 1 -0.28172 -0.26968 -0.26414 -0.25984 -0.25210 D17 D7 D106 D58 D57 1 -0.24780 -0.16931 -0.15975 0.15758 0.14476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 155 154 153 152 151 RFO step: Lambda=-4.55849090D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01289 0.55804 0.23585 0.06420 0.12902 Iteration 1 RMS(Cart)= 0.00075567 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27942 0.00000 0.00003 0.00000 0.00003 3.27945 R2 3.24842 0.00001 0.00000 0.00000 -0.00001 3.24841 R3 2.56286 0.00000 -0.00001 0.00000 -0.00002 2.56284 R4 2.53562 0.00003 0.00008 -0.00001 0.00006 2.53568 R5 2.64894 0.00000 0.00000 0.00000 0.00001 2.64895 R6 1.83711 0.00002 0.00004 -0.00001 0.00002 1.83713 R7 2.55457 0.00002 0.00007 -0.00001 0.00007 2.55464 R8 2.54385 0.00002 0.00003 0.00001 0.00004 2.54389 R9 2.73072 0.00000 -0.00002 0.00002 0.00000 2.73071 R10 2.49388 0.00000 -0.00001 -0.00001 -0.00001 2.49387 R11 2.56907 -0.00003 -0.00007 0.00002 -0.00006 2.56901 R12 2.49251 0.00003 0.00005 -0.00001 0.00005 2.49256 R13 2.46018 -0.00001 -0.00004 0.00000 -0.00004 2.46014 R14 2.60672 0.00000 0.00001 0.00001 0.00002 2.60674 R15 2.19088 -0.00001 -0.00001 0.00000 -0.00001 2.19087 R16 2.04188 -0.00002 -0.00004 0.00000 -0.00004 2.04184 R17 2.04206 0.00001 0.00004 0.00000 0.00003 2.04209 R18 2.93613 -0.00001 -0.00007 0.00001 -0.00006 2.93607 R19 2.06155 -0.00001 -0.00002 0.00000 -0.00002 2.06153 R20 2.06093 -0.00001 0.00000 -0.00001 -0.00001 2.06092 R21 2.95610 0.00003 0.00004 0.00003 0.00007 2.95617 R22 2.88409 0.00000 0.00003 -0.00001 0.00002 2.88411 R23 2.90145 0.00001 0.00001 -0.00002 -0.00001 2.90145 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06470 0.00000 -0.00001 -0.00001 -0.00002 2.06468 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06477 0.00000 -0.00001 0.00000 -0.00001 2.06476 R28 2.06416 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04025 0.00001 0.00002 0.00000 0.00001 2.04026 R31 2.78690 0.00001 0.00003 0.00002 0.00004 2.78695 R32 2.71374 0.00006 0.00014 0.00001 0.00015 2.71389 R33 2.64488 0.00000 -0.00001 0.00001 0.00000 2.64488 R34 2.64399 0.00000 0.00000 0.00001 0.00001 2.64400 R35 2.61830 0.00002 0.00004 0.00000 0.00003 2.61833 R36 2.04975 0.00001 0.00001 -0.00001 0.00001 2.04976 R37 2.64398 0.00002 0.00004 0.00000 0.00004 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64286 0.00003 0.00007 0.00000 0.00008 2.64294 R40 2.61952 0.00000 -0.00001 0.00001 0.00000 2.61952 R41 2.04850 0.00000 0.00001 0.00000 0.00001 2.04850 R42 2.04771 0.00000 -0.00002 0.00000 -0.00002 2.04769 R43 2.63329 0.00000 0.00003 0.00000 0.00002 2.63331 R44 2.63559 -0.00001 -0.00002 -0.00001 -0.00003 2.63556 R45 2.61846 0.00000 -0.00002 -0.00001 -0.00003 2.61842 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00001 0.00001 2.61782 R48 2.62742 0.00000 -0.00001 0.00000 -0.00001 2.62740 R49 2.04691 0.00000 -0.00001 0.00000 0.00000 2.04691 R50 2.61552 0.00001 0.00002 0.00001 0.00003 2.61555 R51 2.04749 0.00000 0.00001 0.00000 0.00001 2.04750 A1 1.56226 0.00000 -0.00001 0.00000 -0.00001 1.56225 A2 1.86727 -0.00001 -0.00005 0.00004 -0.00001 1.86726 A3 1.91288 -0.00003 -0.00007 0.00000 -0.00007 1.91281 A4 2.10675 0.00001 0.00006 -0.00003 0.00003 2.10678 A5 2.26125 0.00002 0.00000 0.00003 0.00003 2.26128 A6 1.78636 0.00001 0.00000 0.00000 0.00001 1.78637 A7 1.78507 -0.00001 -0.00003 0.00000 -0.00003 1.78504 A8 1.95881 0.00001 0.00004 0.00000 0.00004 1.95885 A9 2.01122 0.00002 0.00006 0.00000 0.00005 2.01128 A10 2.12198 -0.00001 -0.00004 0.00002 -0.00002 2.12196 A11 2.14995 -0.00001 -0.00002 -0.00001 -0.00003 2.14992 A12 1.92922 0.00001 0.00004 -0.00001 0.00004 1.92925 A13 2.14407 -0.00001 -0.00003 -0.00001 -0.00004 2.14403 A14 2.20989 -0.00001 -0.00001 0.00001 0.00000 2.20989 A15 1.95478 0.00002 0.00007 -0.00002 0.00005 1.95483 A16 1.90611 0.00000 -0.00009 0.00004 -0.00006 1.90605 A17 1.85579 -0.00002 -0.00008 -0.00001 -0.00010 1.85569 A18 1.92862 -0.00001 -0.00008 -0.00001 -0.00009 1.92853 A19 1.91778 0.00001 0.00024 0.00000 0.00024 1.91802 A20 1.89868 0.00000 -0.00005 0.00001 -0.00004 1.89864 A21 1.91664 -0.00002 0.00001 0.00001 0.00002 1.91666 A22 1.92914 0.00002 0.00009 -0.00003 0.00006 1.92920 A23 1.86690 -0.00001 -0.00010 0.00000 -0.00010 1.86680 A24 1.91667 0.00000 0.00000 0.00000 0.00001 1.91668 A25 1.90692 0.00001 -0.00011 -0.00003 -0.00014 1.90678 A26 1.92690 -0.00001 0.00011 0.00005 0.00016 1.92706 A27 1.94218 0.00000 0.00001 -0.00003 -0.00002 1.94217 A28 1.92724 0.00002 0.00005 -0.00003 0.00002 1.92726 A29 1.88480 -0.00001 0.00001 0.00003 0.00004 1.88483 A30 1.91555 -0.00001 0.00001 0.00003 0.00004 1.91560 A31 1.90362 0.00000 0.00000 -0.00002 -0.00002 1.90360 A32 1.88929 0.00000 -0.00008 0.00001 -0.00007 1.88923 A33 1.92025 0.00000 -0.00003 0.00002 -0.00002 1.92023 A34 1.92785 0.00001 0.00008 -0.00001 0.00008 1.92793 A35 1.92806 0.00000 -0.00003 -0.00001 -0.00003 1.92803 A36 1.89995 0.00000 0.00001 0.00000 0.00001 1.89996 A37 1.89506 0.00000 -0.00002 0.00000 -0.00001 1.89505 A38 1.89196 0.00000 -0.00001 -0.00001 -0.00002 1.89193 A39 1.98441 0.00000 -0.00001 0.00000 -0.00001 1.98440 A40 2.14172 0.00000 -0.00001 -0.00002 -0.00002 2.14169 A41 2.15700 0.00000 0.00001 0.00002 0.00003 2.15703 A42 1.92612 0.00000 0.00003 0.00000 0.00003 1.92614 A43 2.11197 0.00001 0.00004 0.00002 0.00006 2.11203 A44 2.24482 -0.00001 -0.00006 -0.00002 -0.00008 2.24474 A45 1.99308 -0.00001 -0.00004 0.00000 -0.00004 1.99303 A46 2.08164 0.00001 0.00000 -0.00001 -0.00001 2.08163 A47 2.20840 0.00000 0.00004 0.00001 0.00005 2.20845 A48 2.11427 0.00000 0.00002 0.00001 0.00002 2.11429 A49 2.09037 0.00000 -0.00003 -0.00001 -0.00003 2.09034 A50 2.07855 0.00001 0.00001 0.00000 0.00001 2.07856 A51 2.10680 0.00000 0.00002 0.00000 0.00002 2.10682 A52 2.09871 -0.00001 -0.00001 0.00000 -0.00001 2.09870 A53 2.07749 0.00000 0.00000 0.00000 -0.00001 2.07749 A54 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A55 2.10108 0.00001 0.00006 0.00000 0.00006 2.10114 A56 2.09282 0.00000 -0.00004 0.00000 -0.00004 2.09278 A57 2.09231 0.00002 0.00010 -0.00001 0.00009 2.09240 A58 2.09512 -0.00001 -0.00009 0.00000 -0.00009 2.09502 A59 2.09576 -0.00001 -0.00001 0.00001 0.00000 2.09576 A60 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09010 A61 2.09279 -0.00001 -0.00007 0.00001 -0.00006 2.09273 A62 2.10029 0.00001 0.00007 0.00000 0.00007 2.10035 A63 2.10585 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 -0.00001 -0.00001 2.08348 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A66 2.09790 0.00000 -0.00003 0.00000 -0.00003 2.09787 A67 2.14014 0.00000 0.00002 0.00000 0.00003 2.14016 A68 2.04462 0.00000 -0.00001 0.00000 -0.00001 2.04461 A69 2.09345 0.00000 -0.00002 0.00001 -0.00001 2.09344 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10240 0.00000 0.00002 -0.00001 0.00000 2.10240 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07575 -0.00001 -0.00004 0.00001 -0.00003 2.07572 A74 2.13629 0.00001 0.00004 -0.00001 0.00003 2.13632 A75 2.06362 0.00000 -0.00003 0.00000 -0.00003 2.06360 A76 2.09938 0.00000 0.00001 0.00000 0.00001 2.09938 A77 2.12018 0.00000 0.00002 0.00000 0.00002 2.12020 A78 2.08110 0.00000 0.00001 0.00000 0.00001 2.08110 A79 2.11988 0.00000 0.00001 -0.00001 0.00000 2.11988 A80 2.08221 0.00000 -0.00002 0.00001 -0.00001 2.08220 A81 2.08491 0.00000 0.00000 0.00000 0.00001 2.08492 A82 2.05094 0.00000 -0.00001 0.00000 -0.00001 2.05092 A83 2.14729 0.00000 0.00001 0.00000 0.00001 2.14729 A84 3.14002 0.00000 0.00008 -0.00001 0.00007 3.14008 A85 3.14375 0.00000 0.00008 -0.00002 0.00006 3.14381 D1 -0.00082 0.00001 0.00018 -0.00001 0.00017 -0.00065 D2 3.12918 0.00000 -0.00004 -0.00002 -0.00005 3.12913 D3 0.00851 -0.00001 -0.00011 0.00001 -0.00010 0.00842 D4 -3.10991 -0.00001 -0.00032 -0.00002 -0.00034 -3.11025 D5 1.21099 -0.00001 -0.00047 -0.00011 -0.00058 1.21041 D6 -0.90636 -0.00002 -0.00054 -0.00010 -0.00064 -0.90700 D7 -3.00477 -0.00001 -0.00066 -0.00014 -0.00080 -3.00557 D8 0.00658 0.00000 0.00011 -0.00006 0.00005 0.00663 D9 3.08195 0.00000 -0.00001 -0.00007 -0.00008 3.08187 D10 -0.00844 0.00000 -0.00003 0.00002 -0.00001 -0.00845 D11 3.13688 0.00000 0.00011 -0.00003 0.00008 3.13696 D12 -3.07617 0.00000 0.00011 0.00003 0.00014 -3.07603 D13 0.06915 0.00000 0.00024 -0.00001 0.00023 0.06938 D14 -1.60789 0.00000 0.00087 -0.00019 0.00068 -1.60721 D15 2.53309 0.00000 0.00100 -0.00019 0.00081 2.53390 D16 0.48715 0.00001 0.00115 -0.00021 0.00094 0.48809 D17 1.45276 0.00000 0.00072 -0.00021 0.00052 1.45327 D18 -0.68945 0.00000 0.00085 -0.00021 0.00064 -0.68881 D19 -2.73539 0.00001 0.00100 -0.00023 0.00077 -2.73461 D20 -0.00285 -0.00001 -0.00016 0.00008 -0.00009 -0.00294 D21 3.13171 0.00000 0.00003 0.00002 0.00004 3.13176 D22 -0.00197 0.00001 0.00015 -0.00007 0.00008 -0.00189 D23 -3.13641 0.00000 -0.00004 0.00000 -0.00005 -3.13646 D24 0.00615 -0.00001 -0.00007 0.00003 -0.00004 0.00610 D25 -3.13935 -0.00001 -0.00021 0.00008 -0.00013 -3.13948 D26 -0.00713 -0.00001 -0.00020 0.00000 -0.00020 -0.00733 D27 -3.13702 0.00000 0.00002 0.00001 0.00003 -3.13699 D28 0.01411 0.00000 0.00011 0.00001 0.00013 0.01423 D29 -3.13918 0.00001 0.00022 0.00004 0.00026 -3.13891 D30 0.92610 -0.00002 -0.00051 -0.00008 -0.00059 0.92551 D31 3.05092 0.00000 -0.00040 -0.00010 -0.00050 3.05042 D32 -1.11644 -0.00001 -0.00033 -0.00006 -0.00039 -1.11683 D33 3.05549 -0.00001 -0.00065 -0.00005 -0.00070 3.05479 D34 -1.10288 0.00001 -0.00053 -0.00008 -0.00061 -1.10349 D35 1.01295 0.00000 -0.00047 -0.00004 -0.00050 1.01244 D36 -1.13235 -0.00001 -0.00061 -0.00004 -0.00065 -1.13300 D37 0.99247 0.00001 -0.00049 -0.00007 -0.00056 0.99191 D38 3.10829 0.00000 -0.00043 -0.00003 -0.00045 3.10784 D39 -1.02865 0.00000 -0.00018 -0.00002 -0.00020 -1.02886 D40 1.10315 -0.00001 -0.00013 -0.00002 -0.00014 1.10300 D41 -3.11741 0.00000 -0.00019 0.00000 -0.00019 -3.11761 D42 3.13720 0.00000 -0.00026 -0.00001 -0.00027 3.13693 D43 -1.01419 0.00000 -0.00020 -0.00001 -0.00021 -1.01440 D44 1.04844 0.00000 -0.00027 0.00001 -0.00026 1.04818 D45 1.03342 -0.00001 -0.00019 -0.00001 -0.00020 1.03323 D46 -3.11796 -0.00001 -0.00013 -0.00001 -0.00014 -3.11810 D47 -1.05534 -0.00001 -0.00020 0.00001 -0.00019 -1.05552 D48 -0.03507 0.00001 -0.00057 -0.00010 -0.00067 -0.03574 D49 -3.14079 0.00001 -0.00023 -0.00002 -0.00025 -3.14104 D50 2.03867 -0.00001 -0.00067 -0.00011 -0.00078 2.03790 D51 -1.06705 -0.00001 -0.00033 -0.00003 -0.00036 -1.06741 D52 -2.13491 -0.00001 -0.00067 -0.00009 -0.00076 -2.13567 D53 1.04255 -0.00001 -0.00033 -0.00001 -0.00035 1.04221 D54 1.00226 0.00001 -0.00005 0.00008 0.00003 1.00229 D55 3.10028 0.00001 -0.00001 0.00009 0.00008 3.10036 D56 -1.08981 0.00001 0.00001 0.00007 0.00008 -1.08973 D57 -1.13629 -0.00001 -0.00012 0.00011 -0.00001 -1.13630 D58 0.96172 -0.00001 -0.00008 0.00012 0.00004 0.96176 D59 3.05482 -0.00001 -0.00006 0.00010 0.00004 3.05486 D60 3.07981 0.00000 -0.00004 0.00009 0.00006 3.07986 D61 -1.10536 0.00000 0.00000 0.00010 0.00010 -1.10526 D62 0.98773 0.00000 0.00002 0.00008 0.00010 0.98784 D63 2.36344 0.00000 -0.00016 -0.00010 -0.00026 2.36318 D64 -0.79089 -0.00001 -0.00040 -0.00011 -0.00051 -0.79140 D65 -1.77235 0.00000 -0.00011 -0.00013 -0.00024 -1.77260 D66 1.35650 -0.00001 -0.00035 -0.00014 -0.00049 1.35601 D67 0.30357 0.00000 -0.00015 -0.00013 -0.00028 0.30329 D68 -2.85076 -0.00001 -0.00039 -0.00014 -0.00053 -2.85129 D69 -0.01443 0.00000 0.00002 -0.00002 0.00001 -0.01443 D70 3.13985 0.00000 -0.00010 -0.00004 -0.00014 3.13971 D71 3.10174 0.00000 0.00026 0.00002 0.00028 3.10202 D72 -0.02715 0.00000 0.00014 -0.00001 0.00013 -0.02702 D73 2.82843 0.00000 0.00088 0.00006 0.00094 2.82938 D74 -0.31256 0.00000 0.00099 0.00008 0.00107 -0.31149 D75 -0.32643 0.00000 0.00101 0.00009 0.00110 -0.32533 D76 2.81576 0.00001 0.00112 0.00011 0.00123 2.81699 D77 3.12941 0.00000 0.00003 0.00003 0.00006 3.12947 D78 -0.03287 0.00000 0.00010 0.00002 0.00012 -0.03276 D79 -0.01278 0.00000 -0.00008 0.00001 -0.00007 -0.01285 D80 3.10812 0.00000 -0.00001 0.00000 -0.00001 3.10811 D81 -3.13289 0.00000 -0.00013 -0.00003 -0.00017 -3.13306 D82 0.00338 0.00000 0.00000 0.00000 -0.00001 0.00338 D83 0.00929 0.00000 -0.00003 -0.00002 -0.00004 0.00925 D84 -3.13762 0.00000 0.00011 0.00001 0.00012 -3.13750 D85 0.00717 0.00000 0.00011 0.00000 0.00011 0.00728 D86 3.13864 0.00000 0.00006 -0.00001 0.00005 3.13868 D87 -3.11398 0.00000 0.00004 0.00001 0.00006 -3.11392 D88 0.01749 0.00000 -0.00001 0.00000 -0.00001 0.01748 D89 3.14003 0.00000 0.00010 -0.00007 0.00003 3.14006 D90 0.00205 0.00000 -0.00003 -0.00002 -0.00005 0.00200 D91 0.00852 0.00000 0.00015 -0.00006 0.00010 0.00861 D92 -3.12947 0.00000 0.00002 0.00000 0.00002 -3.12945 D93 3.13972 0.00000 -0.00021 0.00007 -0.00014 3.13958 D94 0.00033 0.00000 -0.00015 0.00002 -0.00013 0.00020 D95 -0.00548 0.00000 -0.00008 0.00001 -0.00006 -0.00554 D96 3.13831 0.00000 -0.00002 -0.00003 -0.00005 3.13826 D97 -0.00026 0.00000 0.00010 0.00000 0.00011 -0.00015 D98 -3.13650 0.00000 -0.00003 -0.00003 -0.00005 -3.13656 D99 3.13912 0.00000 0.00005 0.00005 0.00010 3.13922 D100 0.00288 0.00000 -0.00008 0.00002 -0.00007 0.00281 D101 -3.10699 0.00001 0.00036 0.00010 0.00046 -3.10652 D102 0.02473 0.00000 0.00020 0.00009 0.00029 0.02502 D103 0.00065 0.00000 0.00004 0.00003 0.00007 0.00072 D104 3.13237 0.00000 -0.00012 0.00002 -0.00010 3.13227 D105 -0.02585 -0.00001 -0.00034 -0.00009 -0.00043 -0.02629 D106 3.10493 0.00000 -0.00034 -0.00013 -0.00047 3.10447 D107 -3.13261 -0.00001 -0.00001 -0.00002 -0.00003 -3.13264 D108 -0.00182 0.00000 -0.00001 -0.00005 -0.00006 -0.00188 D109 3.14087 -0.00001 -0.00020 -0.00001 -0.00020 3.14067 D110 0.00097 0.00000 -0.00004 0.00000 -0.00004 0.00093 D111 0.00924 0.00000 -0.00004 0.00001 -0.00003 0.00921 D112 -3.13066 0.00000 0.00012 0.00001 0.00013 -3.13052 D113 -3.14137 0.00000 0.00017 -0.00001 0.00016 -3.14120 D114 -0.00121 0.00000 0.00013 -0.00002 0.00011 -0.00110 D115 -0.00147 0.00000 0.00001 -0.00001 0.00000 -0.00147 D116 3.13869 0.00000 -0.00003 -0.00002 -0.00005 3.13863 D117 0.00033 0.00000 0.00001 -0.00001 0.00001 0.00034 D118 3.14136 0.00000 -0.00003 0.00000 -0.00003 3.14133 D119 -3.13981 0.00000 0.00006 0.00000 0.00006 -3.13975 D120 0.00122 0.00000 0.00001 0.00001 0.00002 0.00124 D121 3.13232 0.00000 -0.00001 0.00001 -0.00001 3.13232 D122 0.00134 0.00000 -0.00001 0.00004 0.00003 0.00136 D123 -0.00872 0.00000 0.00003 0.00000 0.00003 -0.00869 D124 -3.13971 0.00000 0.00003 0.00003 0.00007 -3.13964 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.002910 0.000006 NO RMS Displacement 0.000756 0.000004 NO Predicted change in Energy=-9.601492D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925263 6.666817 2 9 0 -2.032211 10.800049 2.837267 3 9 0 2.387777 9.510365 -0.021324 4 8 0 1.075810 8.398658 4.442568 5 7 0 1.120262 11.153727 5.092947 6 7 0 2.125532 10.890933 5.957755 7 7 0 2.739876 12.499389 4.489733 8 7 0 -0.505217 7.357702 6.483431 9 7 0 3.779524 4.285051 11.994564 10 6 0 3.068271 11.722375 5.555820 11 6 0 1.508384 12.107503 4.225856 12 6 0 -0.107377 10.392652 5.135143 13 6 0 -0.066165 9.167976 4.179916 14 6 0 -1.360599 8.308845 4.362910 15 6 0 -1.357728 7.090874 3.428069 16 6 0 -1.491167 7.853034 5.792516 17 6 0 -2.205365 7.240784 8.035424 18 6 0 -0.886415 7.012494 7.763409 19 6 0 2.993172 4.750187 11.280831 20 6 0 0.113073 6.438011 8.683188 21 6 0 -0.103939 6.415877 10.065694 22 6 0 0.834763 5.861035 10.920546 23 6 0 2.016692 5.324548 10.398186 24 6 0 2.249136 5.351161 9.019312 25 6 0 1.301562 5.904813 8.172499 26 6 0 0.048538 9.657446 2.738886 27 6 0 1.174531 9.344604 1.979885 28 6 0 1.292307 9.826517 0.686129 29 6 0 0.322484 10.622963 0.099485 30 6 0 -0.806430 10.942041 0.845708 31 6 0 -0.922040 10.458209 2.137312 32 1 0 4.025991 11.775050 6.053276 33 1 0 0.869014 12.478126 3.437437 34 1 0 0.945560 7.984856 5.312576 35 1 0 -2.220590 8.939369 4.125016 36 1 0 -2.753171 7.028072 8.941142 37 1 0 -1.004489 6.851980 10.484459 38 1 0 0.662499 5.849122 11.990685 39 1 0 3.167217 4.937499 8.617920 40 1 0 1.475991 5.923033 7.103193 41 1 0 1.956035 8.733281 2.410543 42 1 0 0.451094 10.983286 -0.913876 43 1 0 -1.596913 11.561247 0.438673 44 1 0 -0.943636 11.046096 4.882610 45 1 0 -0.223827 10.055657 6.165804 46 1 0 -0.469929 6.482058 3.610093 47 1 0 -2.246667 6.478224 3.596201 48 1 0 -1.352070 7.410962 2.383723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883069 0.000000 3 F 8.726296 5.419513 0.000000 4 O 4.657261 4.243049 4.783669 0.000000 5 N 5.457294 3.892463 5.519330 2.831143 0.000000 6 N 5.954107 5.199282 6.141997 3.099861 1.351858 7 N 7.647008 5.328341 5.422903 4.425758 2.190393 8 N 2.553919 5.241754 7.437420 2.783587 4.357228 9 N 9.351060 12.652176 13.176586 9.014681 10.093696 10 C 7.234430 5.852874 6.038262 4.031913 2.081430 11 C 6.608440 4.021620 5.055394 3.740269 1.346170 12 C 4.090839 3.025094 5.795980 2.419835 1.445030 13 C 4.033499 2.886470 4.877446 1.401764 2.486854 14 C 2.846967 2.997457 5.891984 2.439364 3.844603 15 C 3.720906 3.816013 5.637469 2.943062 5.041728 16 C 1.735412 4.208459 7.182875 2.951175 4.266560 17 C 1.718986 6.302317 9.547730 5.001540 5.918539 18 C 2.540564 6.318648 8.806916 4.098751 5.320520 19 C 8.194556 11.539024 12.278620 7.984326 9.099617 20 C 3.987165 7.602922 9.506954 4.770100 6.011842 21 C 4.706523 8.671180 10.841238 6.078057 6.976683 22 C 6.080515 9.897111 11.638470 6.961453 7.877500 23 C 6.763052 10.175570 11.234988 6.767924 7.932747 24 C 6.292310 9.286442 9.952452 5.622323 7.096511 25 C 4.975340 7.971328 9.017683 4.492506 6.088317 26 C 5.258590 2.375866 3.621109 2.354223 2.988152 27 C 6.427501 3.624447 2.346121 2.639955 3.600975 28 C 7.596630 4.077693 1.341826 4.024486 4.605554 29 C 7.833908 3.615439 2.349023 4.937348 5.084567 30 C 6.909973 2.342863 3.606162 4.790514 4.668618 31 C 5.585923 1.356198 4.063619 3.680674 3.659306 32 H 8.024993 6.927853 6.686801 4.764238 3.122745 33 H 6.785128 3.404887 4.803881 4.206556 2.134917 34 H 4.161060 4.787440 5.732160 0.972168 3.181273 35 H 2.842335 2.270664 6.225369 3.355511 4.123295 36 H 2.456194 7.211441 10.626238 6.064385 6.843473 37 H 4.434261 8.667354 11.355438 6.574519 7.217202 38 H 6.781136 10.749801 12.675554 7.977784 8.713620 39 H 7.115230 9.737530 9.805874 5.812673 7.433502 40 H 4.912343 7.368236 8.028639 3.656199 5.614962 41 H 6.573985 4.512175 2.589255 2.239619 3.708418 42 H 8.868443 4.502382 2.591696 5.980139 6.046383 43 H 7.344842 2.553851 4.505049 5.759912 5.404755 44 H 4.135760 2.330014 6.124161 3.358678 2.077378 45 H 3.526056 3.860509 6.737832 2.721074 2.040430 46 H 4.215406 4.656505 5.524882 2.599170 5.152869 47 H 3.474612 4.393193 6.615016 3.929791 5.952881 48 H 4.613820 3.486289 4.917133 3.333015 5.240287 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436316 6.398625 0.000000 9 N 9.100354 11.174914 7.627107 0.000000 10 C 1.319698 1.359461 5.716699 9.862915 0.000000 11 C 2.204628 1.319006 5.631327 11.256183 2.085755 12 C 2.431225 3.600242 3.344710 9.973086 3.468410 13 C 3.306482 4.366711 2.962439 9.985039 4.271154 14 C 4.622100 5.864352 2.476482 10.042606 5.717526 15 C 5.742199 6.868007 3.183270 10.375396 6.750377 16 C 4.726166 6.417755 1.301851 8.886849 5.984672 17 C 6.032990 8.042404 2.304964 7.760802 7.351485 18 C 5.232065 7.346629 1.379429 6.863862 6.534215 19 C 8.172925 10.306954 6.484820 1.159361 9.021796 20 C 5.595220 7.824670 2.463137 5.389185 6.814553 21 C 6.470845 8.728559 3.725676 4.831382 7.652503 22 C 7.182984 9.436766 4.870682 3.508398 8.253735 23 C 7.121371 9.322615 5.081244 2.595487 8.092374 24 C 6.330678 8.476737 4.247747 3.511524 7.297885 25 C 5.517736 7.688949 2.868498 4.834471 6.619086 26 C 4.024489 4.287820 4.429119 11.333599 4.617124 27 C 4.372526 4.324617 5.201082 11.518631 4.693331 28 C 5.442177 4.868995 6.552469 12.836463 5.519259 29 C 6.135317 5.351545 7.218157 13.914495 6.206420 30 C 5.893389 5.317945 6.687462 13.771110 6.148771 31 C 4.906193 4.807279 5.354964 12.545039 5.404340 32 H 2.098221 2.150215 6.342700 9.563458 1.080493 33 H 3.232649 2.146603 6.114355 12.199261 3.145701 34 H 3.202167 4.927235 1.966972 8.146710 4.305127 35 H 5.104538 6.116615 3.317575 10.935897 6.145272 36 H 6.901017 8.940017 3.346983 7.715158 8.208902 37 H 6.826509 9.047112 4.063650 5.635275 8.037388 38 H 7.997286 10.237472 5.828312 3.487432 9.038270 39 H 6.603405 8.625933 4.888782 3.493184 7.444514 40 H 5.139452 7.188605 2.523403 5.649315 6.209838 41 H 4.155346 4.372757 4.953625 10.722188 4.479344 42 H 7.073300 6.061030 8.293343 14.918868 7.018036 43 H 6.690753 6.008238 7.443164 14.676093 6.926405 44 H 3.255733 3.979280 4.044638 10.890356 4.123828 45 H 2.502090 4.191011 2.731123 9.126947 3.740045 46 H 5.629043 6.876401 3.004009 9.653189 6.615561 47 H 6.645680 7.868827 3.484570 10.566811 7.719443 48 H 6.080923 6.860859 4.186598 11.334586 6.941895 11 12 13 14 15 11 C 0.000000 12 C 2.525510 0.000000 13 C 3.334986 1.553702 0.000000 14 C 4.762315 2.551306 1.564337 0.000000 15 C 5.832463 3.921635 2.558859 1.535379 0.000000 16 C 5.436197 2.965919 2.521940 1.506183 2.487831 17 C 7.210388 4.769430 4.811985 3.916855 4.687076 18 C 6.648945 4.352029 4.261495 3.669983 4.361588 19 C 10.300843 8.900578 8.905021 8.914987 9.277662 20 C 7.345600 5.317557 5.269184 4.933207 5.495977 21 C 8.312515 6.334436 6.497527 6.138752 6.788643 22 C 9.181013 7.409053 7.561985 7.335802 7.902957 23 C 9.185016 7.609006 7.601126 7.532376 7.942868 24 C 8.317096 6.786498 6.583954 6.592432 6.877359 25 C 7.354735 5.599226 5.334756 5.232536 5.566702 26 C 3.216366 2.511352 1.526206 2.538079 3.006634 27 C 3.576235 3.563334 2.531928 3.630218 3.686308 28 C 4.216546 4.698229 3.806004 4.781208 4.693044 29 C 4.542814 5.059217 4.349477 5.134656 5.135975 30 C 4.259351 4.380612 3.848667 4.428490 4.669476 31 C 3.604046 3.107245 2.563095 3.124961 3.632467 32 H 3.128631 4.454068 5.201158 6.624746 7.603791 33 H 1.080630 2.860900 3.518938 4.817735 5.829318 34 H 4.300459 2.633940 1.925169 2.514995 3.107363 35 H 4.894128 2.756457 2.167215 1.092583 2.155736 36 H 8.136055 5.727674 5.870985 4.953771 5.687282 37 H 8.550156 6.477372 6.781708 6.302590 7.069264 38 H 10.008767 8.260438 8.517856 8.265962 8.884912 39 H 8.570350 7.253371 6.931636 7.069102 7.214340 40 H 6.821128 5.133982 4.631787 4.609500 4.785431 41 H 3.857606 3.799293 2.721935 3.871942 3.835868 42 H 5.366430 6.103390 5.432276 6.187029 6.105341 43 H 4.927882 5.063710 4.697641 5.102312 5.383115 44 H 2.751420 1.090912 2.188851 2.817177 4.234494 45 H 3.312706 1.090590 2.180960 2.755726 4.191761 46 H 5.994875 4.213072 2.775227 2.167298 1.091777 47 H 6.796003 4.718862 3.511421 2.173507 1.092622 48 H 5.799410 4.243826 2.822581 2.173350 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432194 0.000000 18 C 2.226354 1.365921 0.000000 19 C 7.736831 6.615174 5.704514 0.000000 20 C 3.596090 2.537558 1.474788 4.229830 0.000000 21 C 4.716977 3.036192 2.503744 3.720642 1.399610 22 C 5.972831 4.412484 3.775689 2.454081 2.420642 23 C 6.317477 5.203880 4.268400 1.436129 2.793704 24 C 5.537278 4.937741 3.764173 2.455448 2.420121 25 C 4.154421 3.755282 2.486273 3.722423 1.399146 26 C 3.866685 6.242889 5.754628 10.281872 6.760448 27 C 4.885374 7.247021 6.567753 10.532032 7.383037 28 C 6.141462 8.540016 7.921708 11.870542 8.765017 29 C 6.585776 8.989343 8.557608 12.909089 9.551840 30 C 5.872115 8.206604 7.956276 12.714866 9.086136 31 C 4.524529 6.840065 6.597514 11.467970 7.751255 32 H 6.774160 7.957279 7.052533 8.817185 7.121190 33 H 5.701608 7.617287 7.188095 11.213916 8.035692 34 H 2.487038 4.230352 3.210639 7.090548 3.800894 35 H 2.119608 4.263417 4.327907 9.794807 5.699097 36 H 3.490997 1.079658 2.207278 6.609339 2.937697 37 H 4.822167 2.755185 2.728337 4.586178 2.159836 38 H 6.860849 5.079907 4.649993 2.672749 3.404144 39 H 6.179303 5.874441 4.633327 2.675158 3.403467 40 H 3.774494 4.019690 2.683984 4.596745 2.149217 41 H 4.908745 7.154306 6.300302 9.778686 6.928986 42 H 7.651571 10.057488 9.635943 13.929269 10.624378 43 H 6.513498 8.760551 8.651458 13.601904 9.856147 44 H 3.365021 5.100255 4.957038 9.801742 6.065927 45 H 2.568471 3.917332 3.500316 8.041181 4.420191 46 H 2.772269 4.813623 4.207714 8.592594 5.106675 47 H 2.699015 4.504432 4.416034 9.460209 5.607801 48 H 3.440152 5.718287 5.414484 10.252774 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408034 1.399154 0.000000 24 C 2.786664 2.423863 1.398582 0.000000 25 C 2.412635 2.787756 2.408693 1.386189 0.000000 26 C 8.013310 9.053753 9.017345 7.926568 6.721344 27 C 8.694379 9.601359 9.366849 8.164306 7.084967 28 C 10.077609 10.985339 10.729236 9.507170 8.451365 29 C 10.826206 11.833586 11.704990 10.538843 9.401760 30 C 10.295037 11.402302 11.435737 10.363505 9.137787 31 C 8.936945 10.068047 10.160348 9.137846 7.880438 32 H 7.866165 8.297579 8.032715 7.295268 6.809794 33 H 9.035004 9.989194 10.047033 9.157276 8.112728 34 H 5.114223 5.997685 5.838493 4.730281 3.554219 35 H 6.792635 8.061672 8.388930 7.537096 6.164106 36 H 2.942419 4.260668 5.270347 5.276478 4.277076 37 H 1.084684 2.134243 3.386447 3.871070 3.400023 38 H 2.148076 1.083981 2.155243 3.405061 3.871699 39 H 3.870673 3.405193 2.154730 1.084022 2.148200 40 H 3.393448 3.871331 3.392274 2.143899 1.083592 41 H 8.259249 9.051364 8.684790 7.429702 6.452031 42 H 11.904631 12.901093 12.745005 11.559499 10.443964 43 H 11.017410 12.176827 12.294163 11.268745 10.010417 44 H 7.000599 8.155013 8.480639 7.729061 6.503620 45 H 5.335871 6.428300 6.731744 6.032440 4.856247 46 H 6.466307 7.451887 7.321292 6.158888 4.928178 47 H 6.815388 7.970079 8.110129 7.133909 5.819040 48 H 7.846063 8.947729 8.940542 7.825759 6.543712 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406108 1.385611 0.000000 29 C 2.823775 2.428187 1.385293 0.000000 30 C 2.442392 2.786103 2.382133 1.390362 0.000000 31 C 1.394680 2.379182 2.721819 2.393474 1.384088 32 H 5.593707 5.534474 6.330567 7.105695 7.152969 33 H 3.019501 3.469403 3.844464 3.857751 3.447278 34 H 3.197825 3.606684 4.991589 5.875725 5.636250 35 H 2.754257 4.036414 4.995339 5.050407 4.094435 36 H 7.295969 8.321794 9.609497 10.027851 9.200272 37 H 8.305024 9.126285 10.494304 11.127842 10.472504 38 H 10.023776 10.615870 12.000389 12.818183 12.341236 39 H 8.158866 8.213213 9.504267 10.629240 10.594889 40 H 5.918669 6.168169 7.513297 8.513040 8.340024 41 H 2.144862 1.081633 2.146929 3.402995 3.867627 42 H 3.906734 3.403306 2.146106 1.083177 2.163147 43 H 3.409244 3.869075 3.379070 2.163217 1.083492 44 H 2.740130 3.975866 4.908896 4.965922 4.040573 45 H 3.460711 4.470225 5.690168 6.117231 5.424806 46 H 3.333302 3.681847 4.779168 5.486291 5.257995 47 H 4.013778 4.746915 5.674850 6.000535 5.437385 48 H 2.671055 3.207143 3.963516 4.282386 3.889953 31 32 33 34 35 31 C 0.000000 32 H 6.446073 0.000000 33 H 2.996375 4.159740 0.000000 34 H 4.437083 4.939966 4.869443 0.000000 35 H 2.818523 7.125941 4.747759 3.513672 0.000000 36 H 7.836516 8.765307 8.550677 5.269017 5.208817 37 H 9.093215 8.317315 9.209998 5.642205 6.802839 38 H 10.992880 9.037839 10.823327 7.017024 8.929199 39 H 9.444498 7.353026 9.432931 5.014723 8.076485 40 H 7.139912 6.469229 7.534948 2.781867 5.624281 41 H 3.366503 5.177507 4.032367 3.162751 4.519522 42 H 3.386878 7.870704 4.619862 6.928476 6.058541 43 H 2.134835 7.948995 3.989241 6.558175 4.566436 44 H 2.807622 5.157424 2.724873 3.622860 2.577374 45 H 4.108321 4.585840 3.808759 2.526594 3.065612 46 H 4.264184 7.361943 6.146171 2.675904 3.060774 47 H 4.441089 8.569704 6.762507 3.925073 2.517451 48 H 3.087290 7.838011 5.632023 3.766515 2.474360 36 37 38 39 40 36 H 0.000000 37 H 2.338958 0.000000 38 H 4.728260 2.460343 0.000000 39 H 6.286967 4.955031 4.298862 0.000000 40 H 4.741833 4.295193 4.955282 2.475059 0.000000 41 H 8.230011 8.802961 10.088148 7.376073 5.490802 42 H 11.091997 12.210997 13.889997 11.609651 9.535720 43 H 9.704565 11.110625 13.083665 11.552967 9.254621 44 H 5.990878 6.998216 8.950584 8.256307 6.085340 45 H 4.823521 5.433578 7.239458 6.611172 4.565815 46 H 5.825067 6.905035 8.480409 6.379093 4.037433 47 H 5.396969 7.009337 8.906536 7.543317 5.144455 48 H 6.716356 8.127435 9.939394 8.087471 5.699584 41 42 43 44 45 41 H 0.000000 42 H 4.287089 0.000000 43 H 4.950666 2.521460 0.000000 44 H 4.457388 5.962253 4.521142 0.000000 45 H 4.538993 7.172020 6.078831 1.773607 0.000000 46 H 3.520260 6.447917 6.093124 4.761737 4.400323 47 H 4.914649 6.922015 6.019077 4.921198 4.846934 48 H 3.562696 5.185273 4.589993 4.430063 4.750945 46 47 48 46 H 0.000000 47 H 1.776796 0.000000 48 H 1.773420 1.772119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329306 0.0729449 0.0654509 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6053739352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5629236058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000116 -0.000027 -0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 7 cycles NFock= 7 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 -0.000002474 -0.000001240 -0.000000541 2 9 -0.000000696 0.000000734 0.000002143 3 9 0.000002426 0.000000147 -0.000002123 4 8 0.000003771 0.000004550 -0.000003504 5 7 -0.000003965 0.000000895 0.000003215 6 7 0.000003913 -0.000007323 -0.000005195 7 7 0.000008002 -0.000008802 0.000000067 8 7 -0.000000472 0.000000587 0.000005842 9 7 0.000000522 -0.000002346 -0.000001588 10 6 -0.000005313 0.000014627 0.000000339 11 6 -0.000005486 -0.000004591 0.000005912 12 6 0.000005245 0.000002341 -0.000005204 13 6 -0.000005634 -0.000004226 0.000006680 14 6 0.000012441 0.000007257 -0.000002960 15 6 -0.000003366 -0.000002813 0.000000138 16 6 -0.000003876 -0.000002040 -0.000001431 17 6 0.000005018 0.000000701 0.000001373 18 6 0.000003859 -0.000000824 -0.000003118 19 6 -0.000004563 -0.000000407 -0.000001354 20 6 -0.000001723 -0.000001284 -0.000001469 21 6 0.000000865 -0.000001644 -0.000004494 22 6 0.000002425 -0.000002479 -0.000003004 23 6 0.000004173 -0.000002610 -0.000000194 24 6 -0.000003857 0.000002255 0.000000387 25 6 -0.000001135 0.000000526 0.000002966 26 6 -0.000001692 -0.000001183 -0.000001800 27 6 0.000003462 -0.000001829 -0.000000446 28 6 -0.000008659 0.000005089 0.000000332 29 6 0.000004263 0.000000057 -0.000000775 30 6 0.000000883 -0.000000765 0.000000622 31 6 -0.000001218 0.000004552 -0.000001787 32 1 0.000000588 -0.000001762 0.000001381 33 1 0.000000286 0.000002373 0.000001026 34 1 -0.000003276 -0.000003444 0.000003213 35 1 -0.000000973 0.000005493 0.000000319 36 1 -0.000001520 0.000000118 -0.000000842 37 1 -0.000001009 -0.000000220 0.000000148 38 1 0.000000191 -0.000001184 -0.000001228 39 1 -0.000000980 -0.000001588 -0.000000431 40 1 0.000000100 -0.000001223 -0.000001234 41 1 0.000000768 0.000000799 0.000000937 42 1 -0.000000481 0.000000699 0.000001859 43 1 -0.000000654 0.000000908 0.000001468 44 1 0.000000799 0.000000737 0.000001136 45 1 -0.000000834 -0.000000464 0.000003794 46 1 0.000001031 0.000000854 0.000000109 47 1 -0.000001220 -0.000000972 0.000000282 48 1 0.000000044 0.000000964 -0.000000969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014627 RMS 0.000003326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009243 RMS 0.000001835 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= -9.19D-08 DEPred=-9.60D-08 R= 9.57D-01 Trust test= 9.57D-01 RLast= 4.17D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00182 0.00203 0.00372 0.00387 Eigenvalues --- 0.00613 0.00754 0.00863 0.00972 0.01419 Eigenvalues --- 0.01487 0.01660 0.01756 0.01783 0.01925 Eigenvalues --- 0.02009 0.02046 0.02092 0.02106 0.02157 Eigenvalues --- 0.02170 0.02189 0.02211 0.02228 0.02257 Eigenvalues --- 0.02264 0.02343 0.02447 0.02572 0.02767 Eigenvalues --- 0.02896 0.03139 0.03480 0.03951 0.04563 Eigenvalues --- 0.04761 0.04914 0.05200 0.05389 0.05528 Eigenvalues --- 0.05606 0.05716 0.05970 0.06612 0.06884 Eigenvalues --- 0.07215 0.08030 0.08382 0.08916 0.10673 Eigenvalues --- 0.11601 0.12729 0.13322 0.13804 0.14156 Eigenvalues --- 0.14858 0.14957 0.15371 0.15488 0.15631 Eigenvalues --- 0.15747 0.15861 0.15995 0.16095 0.16499 Eigenvalues --- 0.16670 0.17555 0.17946 0.19003 0.19650 Eigenvalues --- 0.19964 0.20760 0.21346 0.21666 0.21947 Eigenvalues --- 0.22216 0.22531 0.22892 0.23426 0.23995 Eigenvalues --- 0.24169 0.24533 0.25080 0.25463 0.26921 Eigenvalues --- 0.27991 0.28218 0.28867 0.30381 0.30862 Eigenvalues --- 0.31035 0.31847 0.32604 0.33418 0.34139 Eigenvalues --- 0.34378 0.34463 0.34610 0.34804 0.35090 Eigenvalues --- 0.35348 0.35507 0.35566 0.35588 0.35669 Eigenvalues --- 0.35802 0.36096 0.36352 0.36537 0.37236 Eigenvalues --- 0.37829 0.38360 0.38576 0.39161 0.41576 Eigenvalues --- 0.41605 0.41796 0.42367 0.43172 0.44505 Eigenvalues --- 0.45525 0.46262 0.46694 0.47167 0.47502 Eigenvalues --- 0.48202 0.48456 0.49486 0.49692 0.50797 Eigenvalues --- 0.51114 0.51550 0.53456 0.55373 0.59115 Eigenvalues --- 0.61775 0.67208 1.27065 Eigenvalue 1 is 5.24D-09 Eigenvector: D65 D63 D67 D66 D75 1 0.30889 0.29757 0.29562 0.27387 0.26904 D73 D64 D68 D76 D74 1 0.26408 0.26255 0.26060 0.24965 0.24469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 156 155 154 153 152 RFO step: Lambda=-1.97143034D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03131 0.01236 0.48412 0.41994 0.05227 Iteration 1 RMS(Cart)= 0.00242312 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00002 -0.00002 3.27943 R2 3.24841 0.00000 0.00000 0.00002 0.00002 3.24844 R3 2.56284 0.00000 0.00001 -0.00002 -0.00001 2.56283 R4 2.53568 0.00000 0.00001 0.00004 0.00005 2.53573 R5 2.64895 0.00000 -0.00001 0.00003 0.00003 2.64898 R6 1.83713 0.00000 0.00002 -0.00004 -0.00002 1.83711 R7 2.55464 0.00000 0.00000 0.00006 0.00006 2.55470 R8 2.54389 0.00000 -0.00001 -0.00001 -0.00002 2.54388 R9 2.73071 -0.00001 -0.00002 -0.00015 -0.00017 2.73054 R10 2.49387 0.00000 0.00001 -0.00001 0.00000 2.49387 R11 2.56901 -0.00001 -0.00002 0.00001 -0.00002 2.56899 R12 2.49256 0.00000 0.00001 0.00002 0.00002 2.49259 R13 2.46014 0.00000 0.00000 -0.00001 -0.00001 2.46014 R14 2.60674 -0.00001 -0.00001 0.00005 0.00003 2.60678 R15 2.19087 0.00000 0.00000 0.00001 0.00001 2.19089 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R17 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93607 0.00000 -0.00001 -0.00006 -0.00006 2.93601 R19 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95617 -0.00001 -0.00003 -0.00025 -0.00028 2.95589 R22 2.88411 0.00000 0.00002 0.00003 0.00005 2.88416 R23 2.90145 0.00000 0.00002 0.00012 0.00014 2.90158 R24 2.84627 0.00000 0.00000 0.00006 0.00005 2.84633 R25 2.06468 0.00000 0.00001 0.00000 0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00004 0.00004 2.06320 R27 2.06476 0.00000 0.00000 -0.00004 -0.00004 2.06472 R28 2.06417 0.00000 0.00000 -0.00002 -0.00002 2.06415 R29 2.58122 0.00000 0.00000 -0.00002 -0.00003 2.58119 R30 2.04026 0.00000 0.00000 -0.00002 -0.00001 2.04025 R31 2.78695 0.00000 -0.00001 -0.00006 -0.00008 2.78687 R32 2.71389 0.00000 -0.00001 -0.00008 -0.00009 2.71380 R33 2.64488 0.00000 -0.00001 -0.00003 -0.00004 2.64484 R34 2.64400 0.00000 -0.00001 -0.00001 -0.00002 2.64398 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61833 R36 2.04976 0.00000 0.00001 -0.00002 -0.00001 2.04975 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R39 2.64294 0.00000 -0.00001 -0.00004 -0.00004 2.64289 R40 2.61952 0.00000 -0.00001 -0.00002 -0.00003 2.61949 R41 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 -0.00006 -0.00006 2.63326 R44 2.63556 0.00000 0.00001 0.00001 0.00002 2.63559 R45 2.61842 0.00000 0.00001 0.00001 0.00002 2.61844 R46 2.04399 0.00000 0.00000 -0.00002 -0.00002 2.04397 R47 2.61782 0.00000 -0.00001 0.00002 0.00001 2.61783 R48 2.62740 0.00000 0.00000 0.00005 0.00005 2.62745 R49 2.04691 0.00000 0.00000 0.00002 0.00001 2.04692 R50 2.61555 0.00000 -0.00001 -0.00002 -0.00002 2.61552 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56225 0.00000 0.00000 0.00002 0.00002 1.56227 A2 1.86726 0.00000 -0.00004 0.00000 -0.00004 1.86722 A3 1.91281 0.00000 0.00000 0.00004 0.00004 1.91285 A4 2.10678 0.00000 0.00004 0.00006 0.00010 2.10687 A5 2.26128 0.00000 -0.00003 -0.00012 -0.00016 2.26113 A6 1.78637 0.00000 0.00000 0.00000 -0.00001 1.78636 A7 1.78504 0.00000 -0.00001 0.00008 0.00007 1.78511 A8 1.95885 0.00000 0.00000 0.00007 0.00007 1.95892 A9 2.01128 0.00000 0.00001 -0.00004 -0.00003 2.01124 A10 2.12196 0.00000 -0.00002 -0.00003 -0.00005 2.12192 A11 2.14992 0.00000 0.00001 0.00007 0.00008 2.15000 A12 1.92925 0.00000 0.00001 -0.00007 -0.00007 1.92919 A13 2.14403 0.00000 0.00001 0.00012 0.00013 2.14417 A14 2.20989 0.00000 -0.00001 -0.00005 -0.00006 2.20983 A15 1.95483 0.00000 0.00002 -0.00006 -0.00004 1.95479 A16 1.90605 0.00000 -0.00003 -0.00019 -0.00022 1.90582 A17 1.85569 0.00000 0.00001 0.00020 0.00021 1.85590 A18 1.92853 0.00000 0.00001 -0.00004 -0.00003 1.92850 A19 1.91802 0.00000 -0.00001 0.00009 0.00008 1.91810 A20 1.89864 0.00000 -0.00001 0.00002 0.00001 1.89865 A21 1.91666 0.00000 -0.00002 0.00005 0.00003 1.91669 A22 1.92920 0.00000 0.00003 0.00010 0.00013 1.92933 A23 1.86680 0.00000 0.00000 -0.00009 -0.00008 1.86672 A24 1.91668 0.00000 0.00000 -0.00010 -0.00010 1.91658 A25 1.90678 0.00000 0.00003 -0.00006 -0.00002 1.90675 A26 1.92706 0.00000 -0.00005 0.00009 0.00004 1.92710 A27 1.94217 0.00000 0.00003 0.00007 0.00010 1.94227 A28 1.92726 0.00000 0.00002 0.00021 0.00023 1.92749 A29 1.88483 0.00000 -0.00003 -0.00009 -0.00011 1.88472 A30 1.91560 0.00000 -0.00003 -0.00023 -0.00026 1.91534 A31 1.90360 0.00000 0.00002 0.00002 0.00004 1.90364 A32 1.88923 0.00000 -0.00001 0.00001 0.00000 1.88923 A33 1.92023 0.00000 -0.00002 -0.00012 -0.00014 1.92009 A34 1.92793 0.00000 0.00001 0.00007 0.00008 1.92800 A35 1.92803 0.00000 0.00001 0.00006 0.00006 1.92809 A36 1.89996 0.00000 0.00000 0.00001 0.00001 1.89996 A37 1.89505 0.00000 0.00000 -0.00002 -0.00002 1.89502 A38 1.89193 0.00000 0.00001 0.00001 0.00002 1.89195 A39 1.98440 0.00000 0.00000 -0.00005 -0.00005 1.98435 A40 2.14169 0.00000 0.00002 0.00003 0.00005 2.14175 A41 2.15703 0.00000 -0.00002 0.00002 -0.00001 2.15702 A42 1.92614 0.00000 0.00000 0.00002 0.00002 1.92616 A43 2.11203 0.00000 -0.00002 -0.00011 -0.00013 2.11190 A44 2.24474 0.00000 0.00002 0.00009 0.00011 2.24485 A45 1.99303 0.00000 0.00000 -0.00006 -0.00006 1.99298 A46 2.08163 0.00000 0.00001 -0.00004 -0.00003 2.08160 A47 2.20845 0.00000 -0.00001 0.00010 0.00008 2.20854 A48 2.11429 0.00000 -0.00001 0.00001 0.00001 2.11429 A49 2.09034 0.00000 0.00001 0.00004 0.00005 2.09039 A50 2.07856 0.00000 0.00000 -0.00006 -0.00006 2.07850 A51 2.10682 0.00000 0.00000 0.00004 0.00003 2.10685 A52 2.09870 0.00000 0.00000 0.00006 0.00006 2.09876 A53 2.07749 0.00000 0.00001 -0.00010 -0.00009 2.07740 A54 2.08922 0.00000 0.00000 0.00001 0.00002 2.08923 A55 2.10114 0.00000 0.00000 0.00001 0.00001 2.10115 A56 2.09278 0.00000 0.00000 -0.00002 -0.00002 2.09276 A57 2.09240 0.00000 0.00001 0.00001 0.00002 2.09242 A58 2.09502 0.00000 0.00000 0.00004 0.00003 2.09506 A59 2.09576 0.00000 -0.00001 -0.00004 -0.00006 2.09570 A60 2.09010 0.00000 0.00001 0.00002 0.00003 2.09013 A61 2.09273 0.00000 -0.00001 -0.00003 -0.00004 2.09269 A62 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00003 0.00003 2.10589 A64 2.08348 0.00000 0.00001 0.00005 0.00006 2.08354 A65 2.09384 0.00000 -0.00001 -0.00009 -0.00009 2.09374 A66 2.09787 0.00000 0.00000 -0.00004 -0.00003 2.09784 A67 2.14016 0.00000 0.00000 0.00001 0.00001 2.14018 A68 2.04461 0.00000 0.00000 0.00002 0.00002 2.04464 A69 2.09344 0.00000 -0.00001 -0.00001 -0.00002 2.09342 A70 2.08730 0.00000 0.00000 -0.00001 -0.00001 2.08730 A71 2.10240 0.00000 0.00001 0.00001 0.00002 2.10242 A72 2.07114 0.00000 0.00000 -0.00001 -0.00001 2.07113 A73 2.07572 0.00000 -0.00001 -0.00001 -0.00002 2.07570 A74 2.13632 0.00000 0.00001 0.00002 0.00003 2.13635 A75 2.06360 0.00000 0.00000 -0.00004 -0.00004 2.06356 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12020 0.00000 0.00000 0.00003 0.00004 2.12024 A78 2.08110 0.00000 0.00000 0.00001 0.00001 2.08111 A79 2.11988 0.00000 0.00001 0.00000 0.00001 2.11989 A80 2.08220 0.00000 -0.00001 0.00000 -0.00001 2.08219 A81 2.08492 0.00000 0.00000 0.00002 0.00002 2.08493 A82 2.05092 0.00000 0.00000 -0.00001 -0.00001 2.05091 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14008 0.00000 0.00002 0.00001 0.00003 3.14011 A85 3.14381 0.00000 0.00004 0.00001 0.00005 3.14385 D1 -0.00065 0.00000 0.00001 -0.00011 -0.00010 -0.00075 D2 3.12913 0.00000 0.00001 -0.00035 -0.00034 3.12879 D3 0.00842 0.00000 -0.00002 -0.00004 -0.00006 0.00836 D4 -3.11025 0.00000 0.00001 -0.00022 -0.00020 -3.11046 D5 1.21041 0.00000 0.00012 -0.00021 -0.00009 1.21032 D6 -0.90700 0.00000 0.00011 -0.00019 -0.00008 -0.90708 D7 -3.00557 0.00000 0.00015 -0.00030 -0.00015 -3.00572 D8 0.00663 0.00000 0.00004 -0.00006 -0.00002 0.00661 D9 3.08187 0.00000 0.00007 -0.00041 -0.00034 3.08152 D10 -0.00845 0.00000 -0.00001 0.00003 0.00001 -0.00843 D11 3.13696 0.00000 0.00004 -0.00003 0.00001 3.13697 D12 -3.07603 0.00000 -0.00004 0.00041 0.00036 -3.07566 D13 0.06938 0.00000 0.00001 0.00035 0.00037 0.06975 D14 -1.60721 0.00000 0.00017 -0.00058 -0.00041 -1.60762 D15 2.53390 0.00000 0.00016 -0.00035 -0.00019 2.53370 D16 0.48809 0.00000 0.00018 -0.00039 -0.00020 0.48789 D17 1.45327 0.00000 0.00019 -0.00100 -0.00080 1.45247 D18 -0.68881 0.00000 0.00019 -0.00077 -0.00058 -0.68939 D19 -2.73461 0.00000 0.00021 -0.00080 -0.00059 -2.73521 D20 -0.00294 -0.00001 -0.00006 0.00008 0.00001 -0.00292 D21 3.13176 0.00000 -0.00001 -0.00012 -0.00013 3.13163 D22 -0.00189 0.00001 0.00006 -0.00006 -0.00001 -0.00190 D23 -3.13646 0.00000 0.00001 0.00014 0.00014 -3.13632 D24 0.00610 0.00000 -0.00002 0.00002 0.00000 0.00610 D25 -3.13948 0.00000 -0.00008 0.00007 -0.00001 -3.13948 D26 -0.00733 0.00000 0.00000 0.00023 0.00022 -0.00711 D27 -3.13699 0.00000 0.00000 0.00047 0.00047 -3.13652 D28 0.01423 0.00000 -0.00001 -0.00026 -0.00027 0.01396 D29 -3.13891 0.00000 -0.00003 -0.00024 -0.00027 -3.13918 D30 0.92551 0.00000 0.00007 -0.00070 -0.00063 0.92488 D31 3.05042 0.00000 0.00010 -0.00061 -0.00051 3.04991 D32 -1.11683 0.00000 0.00006 -0.00059 -0.00053 -1.11736 D33 3.05479 0.00000 0.00006 -0.00102 -0.00097 3.05382 D34 -1.10349 0.00000 0.00009 -0.00093 -0.00085 -1.10433 D35 1.01244 0.00000 0.00004 -0.00091 -0.00087 1.01157 D36 -1.13300 0.00000 0.00004 -0.00097 -0.00092 -1.13392 D37 0.99191 0.00000 0.00007 -0.00087 -0.00080 0.99111 D38 3.10784 0.00000 0.00003 -0.00086 -0.00083 3.10701 D39 -1.02886 0.00000 0.00001 -0.00037 -0.00036 -1.02921 D40 1.10300 0.00000 0.00000 -0.00046 -0.00046 1.10254 D41 -3.11761 0.00000 -0.00002 -0.00038 -0.00040 -3.11800 D42 3.13693 0.00000 0.00001 -0.00043 -0.00042 3.13651 D43 -1.01440 0.00000 0.00000 -0.00053 -0.00052 -1.01492 D44 1.04818 0.00000 -0.00001 -0.00045 -0.00046 1.04772 D45 1.03323 0.00000 0.00000 -0.00036 -0.00035 1.03288 D46 -3.11810 0.00000 0.00000 -0.00045 -0.00046 -3.11856 D47 -1.05552 0.00000 -0.00002 -0.00037 -0.00040 -1.05592 D48 -0.03574 0.00000 0.00010 -0.00015 -0.00004 -0.03578 D49 -3.14104 0.00000 0.00003 -0.00009 -0.00005 -3.14110 D50 2.03790 0.00000 0.00010 -0.00016 -0.00006 2.03783 D51 -1.06741 0.00000 0.00003 -0.00010 -0.00007 -1.06748 D52 -2.13567 0.00000 0.00009 -0.00026 -0.00017 -2.13584 D53 1.04221 0.00000 0.00002 -0.00020 -0.00018 1.04203 D54 1.00229 0.00000 -0.00010 -0.00002 -0.00011 1.00218 D55 3.10036 0.00000 -0.00011 -0.00004 -0.00015 3.10021 D56 -1.08973 0.00000 -0.00008 0.00005 -0.00004 -1.08977 D57 -1.13630 0.00000 -0.00012 -0.00017 -0.00029 -1.13659 D58 0.96176 0.00000 -0.00013 -0.00020 -0.00032 0.96144 D59 3.05486 0.00000 -0.00011 -0.00010 -0.00021 3.05465 D60 3.07986 0.00000 -0.00010 -0.00006 -0.00016 3.07970 D61 -1.10526 0.00000 -0.00011 -0.00009 -0.00020 -1.10546 D62 0.98784 0.00000 -0.00008 0.00000 -0.00008 0.98775 D63 2.36318 0.00000 0.00011 0.00220 0.00232 2.36550 D64 -0.79140 0.00000 0.00011 0.00193 0.00204 -0.78936 D65 -1.77260 0.00000 0.00014 0.00228 0.00242 -1.77018 D66 1.35601 0.00000 0.00014 0.00201 0.00215 1.35816 D67 0.30329 0.00000 0.00014 0.00218 0.00232 0.30561 D68 -2.85129 0.00000 0.00014 0.00191 0.00205 -2.84924 D69 -0.01443 0.00000 0.00002 0.00018 0.00019 -0.01423 D70 3.13971 0.00000 0.00004 0.00015 0.00019 3.13990 D71 3.10202 0.00000 -0.00001 0.00037 0.00035 3.10237 D72 -0.02702 0.00000 0.00001 0.00034 0.00035 -0.02668 D73 2.82938 0.00000 -0.00009 0.00212 0.00203 2.83141 D74 -0.31149 0.00000 -0.00010 0.00197 0.00188 -0.30961 D75 -0.32533 0.00000 -0.00011 0.00214 0.00204 -0.32330 D76 2.81699 0.00000 -0.00012 0.00199 0.00188 2.81887 D77 3.12947 0.00000 -0.00002 -0.00012 -0.00014 3.12933 D78 -0.03276 0.00000 -0.00002 -0.00010 -0.00011 -0.03287 D79 -0.01285 0.00000 -0.00002 0.00003 0.00001 -0.01283 D80 3.10811 0.00000 -0.00001 0.00005 0.00004 3.10815 D81 -3.13306 0.00000 0.00003 0.00018 0.00020 -3.13286 D82 0.00338 0.00000 0.00000 0.00008 0.00007 0.00345 D83 0.00925 0.00000 0.00002 0.00003 0.00005 0.00929 D84 -3.13750 0.00000 -0.00001 -0.00007 -0.00008 -3.13758 D85 0.00728 0.00000 0.00000 -0.00006 -0.00006 0.00722 D86 3.13868 0.00000 0.00001 0.00004 0.00005 3.13873 D87 -3.11392 0.00000 -0.00001 -0.00009 -0.00009 -3.11402 D88 0.01748 0.00000 0.00000 0.00002 0.00001 0.01749 D89 3.14006 0.00000 0.00007 -0.00008 -0.00001 3.14005 D90 0.00200 0.00000 0.00002 0.00004 0.00005 0.00205 D91 0.00861 0.00000 0.00006 -0.00018 -0.00011 0.00850 D92 -3.12945 0.00000 0.00001 -0.00007 -0.00006 -3.12951 D93 3.13958 0.00000 -0.00007 0.00013 0.00007 3.13965 D94 0.00020 0.00000 -0.00002 0.00006 0.00003 0.00024 D95 -0.00554 0.00000 -0.00001 0.00002 0.00001 -0.00554 D96 3.13826 0.00000 0.00003 -0.00005 -0.00002 3.13824 D97 -0.00015 0.00000 0.00000 -0.00006 -0.00006 -0.00021 D98 -3.13656 0.00000 0.00002 0.00005 0.00007 -3.13649 D99 3.13922 0.00000 -0.00005 0.00002 -0.00002 3.13919 D100 0.00281 0.00000 -0.00002 0.00012 0.00010 0.00292 D101 -3.10652 0.00000 -0.00010 0.00025 0.00016 -3.10637 D102 0.02502 0.00000 -0.00009 0.00018 0.00009 0.02511 D103 0.00072 0.00000 -0.00003 0.00019 0.00017 0.00089 D104 3.13227 0.00000 -0.00002 0.00012 0.00010 3.13237 D105 -0.02629 0.00000 0.00008 -0.00046 -0.00038 -0.02667 D106 3.10447 0.00000 0.00011 -0.00028 -0.00016 3.10430 D107 -3.13264 0.00000 0.00001 -0.00040 -0.00039 -3.13303 D108 -0.00188 0.00000 0.00005 -0.00022 -0.00017 -0.00206 D109 3.14067 0.00000 0.00001 0.00001 0.00002 3.14068 D110 0.00093 0.00000 0.00000 -0.00004 -0.00004 0.00090 D111 0.00921 0.00000 0.00000 0.00008 0.00008 0.00929 D112 -3.13052 0.00000 0.00000 0.00003 0.00003 -3.13049 D113 -3.14120 0.00000 0.00001 -0.00015 -0.00015 -3.14135 D114 -0.00110 0.00000 0.00002 -0.00021 -0.00020 -0.00129 D115 -0.00147 0.00000 0.00001 -0.00010 -0.00009 -0.00157 D116 3.13863 0.00000 0.00002 -0.00016 -0.00014 3.13849 D117 0.00034 0.00000 0.00001 0.00008 0.00009 0.00042 D118 3.14133 0.00000 0.00000 0.00001 0.00002 3.14134 D119 -3.13975 0.00000 0.00000 0.00014 0.00014 -3.13961 D120 0.00124 0.00000 -0.00001 0.00008 0.00007 0.00131 D121 3.13232 0.00000 0.00000 0.00026 0.00026 3.13257 D122 0.00136 0.00000 -0.00003 0.00008 0.00005 0.00141 D123 -0.00869 0.00000 0.00000 0.00033 0.00033 -0.00836 D124 -3.13964 0.00000 -0.00003 0.00015 0.00012 -3.13952 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.015303 0.000006 NO RMS Displacement 0.002423 0.000004 NO Predicted change in Energy=-1.076632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.989626 7.923014 6.666401 2 9 0 -2.032275 10.800447 2.837174 3 9 0 2.387269 9.509249 -0.021434 4 8 0 1.075158 8.398182 4.442423 5 7 0 1.121131 11.152731 5.093188 6 7 0 2.125847 10.889572 5.958578 7 7 0 2.742241 12.496364 4.489643 8 7 0 -0.505501 7.359072 6.483840 9 7 0 3.780790 4.287533 11.994355 10 6 0 3.069538 11.719811 5.556393 11 6 0 1.510452 12.105514 4.225555 12 6 0 -0.107072 10.392726 5.135087 13 6 0 -0.066547 9.167989 4.179962 14 6 0 -1.361305 8.309679 4.363227 15 6 0 -1.359658 7.091821 3.428116 16 6 0 -1.491828 7.853323 5.792694 17 6 0 -2.206135 7.238864 8.034991 18 6 0 -0.886780 7.012455 7.763433 19 6 0 2.994153 4.752297 11.280681 20 6 0 0.113075 6.438641 8.683163 21 6 0 -0.105495 6.413046 10.065342 22 6 0 0.833529 5.858691 10.920153 23 6 0 2.017359 5.326112 10.398103 24 6 0 2.251333 5.356208 9.019583 25 6 0 1.303463 5.909395 8.172819 26 6 0 0.048224 9.657347 2.738871 27 6 0 1.174010 9.343987 1.979834 28 6 0 1.291970 9.825933 0.686095 29 6 0 0.322517 10.622873 0.099495 30 6 0 -0.806294 10.942334 0.845759 31 6 0 -0.922085 10.458474 2.137322 32 1 0 4.027074 11.771965 6.054271 33 1 0 0.871807 12.476269 3.436615 34 1 0 0.944911 7.984576 5.312512 35 1 0 -2.220937 8.940885 4.125821 36 1 0 -2.754117 7.025134 8.940355 37 1 0 -1.007585 6.846020 10.484026 38 1 0 0.659999 5.844063 11.990059 39 1 0 3.170880 4.945597 8.618429 40 1 0 1.479176 5.930182 7.103772 41 1 0 1.955236 8.732299 2.410453 42 1 0 0.451351 10.983299 -0.913807 43 1 0 -1.596521 11.561917 0.438795 44 1 0 -0.942529 11.046972 4.882023 45 1 0 -0.224405 10.055977 6.165734 46 1 0 -0.472068 6.482522 3.609679 47 1 0 -2.248821 6.479615 3.596559 48 1 0 -1.354271 7.412029 2.383816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.884580 0.000000 3 F 8.726642 5.419521 0.000000 4 O 4.657718 4.243093 4.783526 0.000000 5 N 5.459341 3.893286 5.519375 2.830751 0.000000 6 N 5.955631 5.200104 6.142816 3.099952 1.351890 7 N 7.649059 5.329427 5.422055 4.424533 2.190345 8 N 2.553867 5.241400 7.437068 2.783095 4.355651 9 N 9.351061 12.651629 13.175258 9.013853 10.091127 10 C 7.236107 5.853877 6.038562 4.031340 2.081448 11 C 6.610728 4.022650 5.054337 3.739094 1.346161 12 C 4.093106 3.025400 5.795859 2.419847 1.444939 13 C 4.034443 2.886534 4.877438 1.401778 2.486717 14 C 2.847024 2.997159 5.892032 2.439357 3.844253 15 C 3.719431 3.815171 5.637625 2.943421 5.041604 16 C 1.735402 4.208648 7.182867 2.951190 4.266493 17 C 1.718999 6.303364 9.547775 5.001745 5.919736 18 C 2.540581 6.318944 8.806675 4.098603 5.320132 19 C 8.194549 11.538540 12.277407 7.983533 9.097189 20 C 3.987159 7.602858 9.506345 4.769620 6.010553 21 C 4.706486 8.672265 10.841744 6.078810 6.977933 22 C 6.080489 9.897895 11.638686 6.961924 7.878013 23 C 6.763090 10.175241 11.233977 6.767236 7.930627 24 C 6.292345 9.284999 9.950187 5.620266 7.091799 25 C 4.975396 7.969858 9.015507 4.490215 6.083580 26 C 5.259462 2.375882 3.621098 2.354184 2.988330 27 C 6.427981 3.624441 2.346142 2.639823 3.601017 28 C 7.597185 4.077674 1.341852 4.024361 4.605654 29 C 7.834780 3.615448 2.349039 4.937280 5.084830 30 C 6.911085 2.342839 3.606190 4.790466 4.669035 31 C 5.587114 1.356193 4.063630 3.680663 3.659764 32 H 8.026406 6.928872 6.687528 4.763851 3.122760 33 H 6.787807 3.406083 4.801868 4.205211 2.134983 34 H 4.161416 4.787489 5.732016 0.972157 3.180623 35 H 2.842797 2.270280 6.225619 3.355445 4.122801 36 H 2.456118 7.212687 10.626304 6.064652 6.845093 37 H 4.434259 8.669591 11.357047 6.576321 7.220826 38 H 6.781086 10.751250 12.676475 7.978890 8.715585 39 H 7.115283 9.735245 9.802459 5.809597 7.426797 40 H 4.912521 7.365706 8.025143 3.651991 5.607644 41 H 6.574169 4.512158 2.589282 2.239435 3.708273 42 H 8.869342 4.502410 2.591704 5.980064 6.046594 43 H 7.346117 2.553809 4.505090 5.759872 5.405223 44 H 4.139291 2.330177 6.123401 3.358631 2.077131 45 H 3.527980 3.860303 6.738012 2.721572 2.040513 46 H 4.213866 4.655693 5.524660 2.599447 5.152663 47 H 3.472192 4.392396 6.615277 3.930040 5.952687 48 H 4.612594 3.485197 4.917590 3.333540 5.240340 6 7 8 9 10 6 N 0.000000 7 N 2.262629 0.000000 8 N 4.434447 6.396594 0.000000 9 N 9.097052 11.170684 7.627084 0.000000 10 C 1.319698 1.359453 5.714640 9.858600 0.000000 11 C 2.204675 1.319019 5.629620 11.252978 2.085820 12 C 2.431239 3.600066 3.343791 9.971881 3.468358 13 C 3.306647 4.366151 2.961877 9.984267 4.270993 14 C 4.621820 5.863736 2.476501 10.042555 5.717081 15 C 5.742377 6.867423 3.184095 10.376353 6.750232 16 C 4.725875 6.417407 1.301848 8.886842 5.984282 17 C 6.033675 8.043459 2.304925 7.760811 7.352215 18 C 5.231200 7.345798 1.379447 6.863827 6.533198 19 C 8.169754 10.303020 6.484793 1.159368 9.017728 20 C 5.593335 7.822667 2.463097 5.389192 6.812351 21 C 6.471760 8.729535 3.725873 4.831367 7.653314 22 C 7.183110 9.436807 4.870833 3.508389 8.253628 23 C 7.118514 9.319220 5.081260 2.595449 8.088797 24 C 6.324841 8.470134 4.247539 3.511491 7.290994 25 C 5.511927 7.682709 2.868199 4.834431 6.612536 26 C 4.025098 4.287534 4.428710 11.332738 4.617416 27 C 4.373240 4.323884 5.200646 11.517537 4.693542 28 C 5.442955 4.868415 6.552110 12.835297 5.519631 29 C 6.136121 5.351489 7.217885 13.913442 6.207022 30 C 5.894162 5.318364 6.687166 13.770218 6.149521 31 C 4.906907 4.807671 5.354629 12.544267 5.405004 32 H 2.098199 2.150258 6.340535 9.558346 1.080499 33 H 3.232727 2.146578 6.112959 12.196414 3.145745 34 H 3.201721 4.925824 1.966458 8.146003 4.304126 35 H 5.104009 6.116121 3.317395 10.935641 6.144761 36 H 6.902095 8.941652 3.346977 7.715334 8.210125 37 H 6.829962 9.050978 4.064086 5.635201 8.041040 38 H 7.999039 10.239388 5.828558 3.487426 9.040042 39 H 6.595281 8.616535 4.888467 3.493124 7.434804 40 H 5.130809 7.179398 2.522893 5.649205 6.200278 41 H 4.155975 4.371566 4.953126 10.720996 4.479267 42 H 7.074065 6.060925 8.293116 14.917744 7.018606 43 H 6.691492 6.008944 7.442902 14.675254 6.927253 44 H 3.255561 3.978974 4.044431 10.889676 4.123611 45 H 2.502294 4.191152 2.730110 9.126300 3.740281 46 H 5.629261 6.875494 3.005039 9.654407 6.615275 47 H 6.645642 7.868263 3.485541 10.568084 7.719167 48 H 6.081402 6.860494 4.187292 11.335510 6.942069 11 12 13 14 15 11 C 0.000000 12 C 2.525326 0.000000 13 C 3.334374 1.553668 0.000000 14 C 4.761754 2.551069 1.564187 0.000000 15 C 5.831857 3.921568 2.558883 1.535452 0.000000 16 C 5.436058 2.966237 2.522038 1.506211 2.487687 17 C 7.211733 4.770991 4.812548 3.916917 4.686304 18 C 6.648499 4.352284 4.261499 3.670063 4.361753 19 C 10.297862 8.899459 8.904293 8.914940 9.278569 20 C 7.344138 5.317151 5.268816 4.933196 5.496463 21 C 8.313759 6.336030 6.498379 6.139088 6.788700 22 C 9.181429 7.410073 7.562524 7.336070 7.903246 23 C 9.182461 7.608096 7.600524 7.532382 7.943721 24 C 8.311723 6.783649 6.582111 6.592101 6.878672 25 C 7.349532 5.596220 5.332755 5.232145 5.567994 26 C 3.215876 2.511324 1.526233 2.538014 3.006512 27 C 3.575260 3.563235 2.531901 3.630177 3.686360 28 C 4.215685 4.698096 3.805990 4.781234 4.693099 29 C 4.542442 5.059120 4.349513 5.134738 5.135928 30 C 4.259497 4.380561 3.848692 4.428486 4.669178 31 C 3.604260 3.107276 2.563137 3.124882 3.632075 32 H 3.128713 4.454028 5.201101 6.624325 7.603770 33 H 1.080627 2.860798 3.518208 4.817248 5.828533 34 H 4.299237 2.633882 1.925145 2.515048 3.107893 35 H 4.893678 2.755882 2.167004 1.092589 2.155837 36 H 8.137944 5.729536 5.871644 4.953794 5.686277 37 H 8.554018 6.480832 6.783680 6.303300 7.068963 38 H 10.010821 8.262528 8.519036 8.266408 8.884975 39 H 8.562638 7.249128 6.928890 7.068557 7.216052 40 H 6.813210 5.128958 4.628318 4.608789 4.787363 41 H 3.856294 3.799179 2.721873 3.871870 3.836057 42 H 5.366014 6.103256 5.432315 6.187169 6.105379 43 H 4.928319 5.063657 4.697663 5.102307 5.382741 44 H 2.751104 1.090902 2.188792 2.817320 4.234508 45 H 3.312797 1.090596 2.180993 2.755201 4.191607 46 H 5.993974 4.213049 2.775140 2.167275 1.091800 47 H 6.795476 4.718748 3.511414 2.173613 1.092602 48 H 5.798917 4.243766 2.822724 2.173452 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.432220 0.000000 18 C 2.226421 1.365907 0.000000 19 C 7.736820 6.615173 5.704472 0.000000 20 C 3.596088 2.537561 1.474746 4.229831 0.000000 21 C 4.717186 3.035950 2.503695 3.720612 1.399589 22 C 5.972996 4.412323 3.775648 2.454054 2.420645 23 C 6.317514 5.203923 4.268403 1.436083 2.793750 24 C 5.537116 4.937898 3.764150 2.455413 2.420121 25 C 4.154215 3.755498 2.486263 3.722381 1.399134 26 C 3.866794 6.243404 5.754642 10.281077 6.760095 27 C 4.885353 7.247197 6.567565 10.531016 7.382495 28 C 6.141504 8.540254 7.921573 11.869476 8.764510 29 C 6.585952 8.989866 8.557654 12.908145 9.551492 30 C 5.872317 8.207332 7.956420 12.714069 9.085889 31 C 4.524728 6.840846 6.597682 11.467275 7.751041 32 H 6.773659 7.957710 7.051250 8.812379 7.118624 33 H 5.701711 7.619003 7.187993 11.211310 8.034606 34 H 2.487066 4.230493 3.210471 7.089857 3.800415 35 H 2.119637 4.263650 4.327937 9.794563 5.698965 36 H 3.490994 1.079652 2.207318 6.609503 2.937842 37 H 4.822628 2.754745 2.728355 4.586092 2.159848 38 H 6.861109 5.079641 4.649950 2.672723 3.404146 39 H 6.179037 5.874671 4.633307 2.675105 3.403460 40 H 3.774157 4.020117 2.684067 4.596644 2.149241 41 H 4.908605 7.154215 6.299945 9.777562 6.928298 42 H 7.651787 10.058033 9.636010 13.928272 10.624038 43 H 6.513744 8.761428 8.651684 13.601165 9.855976 44 H 3.366073 5.102901 4.958120 9.801185 6.066274 45 H 2.568502 3.918865 3.500629 8.040573 4.420006 46 H 2.772104 4.812736 4.207907 8.593756 5.107304 47 H 2.698725 4.503105 4.416096 9.461402 5.608365 48 H 3.440074 5.717643 5.414654 10.253642 6.540822 21 22 23 24 25 21 C 0.000000 22 C 1.385560 0.000000 23 C 2.408041 1.399153 0.000000 24 C 2.786603 2.423803 1.398559 0.000000 25 C 2.412566 2.787697 2.408684 1.386176 0.000000 26 C 8.014132 9.054273 9.016703 7.924698 6.719417 27 C 8.694998 9.601693 9.365993 8.162174 7.082813 28 C 10.078243 10.985678 10.728359 9.505043 8.449286 29 C 10.827000 11.834069 11.704251 10.536890 9.399876 30 C 10.295935 11.402888 11.435132 10.361722 9.136047 31 C 8.937886 10.068679 10.159822 9.136149 7.878731 32 H 7.866691 8.297128 8.028503 7.287542 6.802648 33 H 9.036472 9.989852 10.044868 9.152481 8.108131 34 H 5.114925 5.998119 5.837878 4.728365 3.551942 35 H 6.792863 8.061801 8.388759 7.536579 6.163564 36 H 2.942014 4.260446 5.270549 5.276943 4.277610 37 H 1.084679 2.134181 3.386412 3.871005 3.399984 38 H 2.148082 1.083986 2.155232 3.405007 3.871646 39 H 3.870607 3.405126 2.154680 1.084017 2.148190 40 H 3.393411 3.871270 3.392220 2.143829 1.083590 41 H 8.259714 9.051565 8.683808 7.427400 6.449686 42 H 11.905419 12.901561 12.744232 11.557523 10.442096 43 H 11.018368 12.177470 12.293624 11.267064 10.008797 44 H 7.002907 8.156694 8.480349 7.726899 6.501424 45 H 5.337792 6.429691 6.731276 6.030055 4.853546 46 H 6.466436 7.452300 7.322379 6.160565 4.929831 47 H 6.814942 7.970034 8.111218 7.136008 5.821170 48 H 7.846225 8.948093 8.941350 7.826889 6.544770 26 27 28 29 30 26 C 0.000000 27 C 1.393459 0.000000 28 C 2.406079 1.385621 0.000000 29 C 2.823788 2.428222 1.385298 0.000000 30 C 2.442389 2.786116 2.382133 1.390389 0.000000 31 C 1.394692 2.379181 2.721803 2.393491 1.384074 32 H 5.594170 5.534987 6.331283 7.106582 7.153903 33 H 3.018519 3.467669 3.842679 3.856574 3.446957 34 H 3.197787 3.606553 4.991470 5.875672 5.636216 35 H 2.754277 4.036511 4.995552 5.050697 4.094608 36 H 7.296579 8.322026 9.609792 10.028469 9.201138 37 H 8.306968 9.128005 10.496060 11.129791 10.474563 38 H 10.024963 10.616887 12.001428 12.819376 12.342520 39 H 8.156027 8.210010 9.501047 10.626234 10.592127 40 H 5.915383 6.164571 7.509894 8.509941 8.337132 41 H 2.144824 1.081623 2.146944 3.403023 3.867631 42 H 3.906752 3.403342 2.146118 1.083184 2.163198 43 H 3.409240 3.869089 3.379079 2.163246 1.083495 44 H 2.739662 3.975248 4.908129 4.965155 4.039917 45 H 3.460726 4.470375 5.690233 6.117168 5.424606 46 H 3.332945 3.681569 4.778867 5.485914 5.257459 47 H 4.013729 4.747020 5.675019 6.000651 5.437246 48 H 2.671050 3.207471 3.963809 4.282436 3.889595 31 32 33 34 35 31 C 0.000000 32 H 6.446854 0.000000 33 H 2.996283 4.159793 0.000000 34 H 4.437080 4.939054 4.868228 0.000000 35 H 2.818549 7.125418 4.747527 3.513596 0.000000 36 H 7.837437 8.766210 8.552973 5.269211 5.209042 37 H 9.095306 8.320784 9.214001 5.643855 6.803488 38 H 10.994189 9.039402 10.825545 7.018020 8.929521 39 H 9.441871 7.342157 9.425920 5.011928 8.075739 40 H 7.137024 6.459076 7.527829 2.777515 5.623466 41 H 3.366491 5.177788 4.030402 3.162561 4.519560 42 H 3.386910 7.871588 4.618648 6.928419 6.058913 43 H 2.134817 7.950000 3.989436 6.558152 4.566603 44 H 2.807157 5.157202 2.724685 3.622985 2.577163 45 H 4.108146 4.586078 3.808883 2.527051 3.064444 46 H 4.263630 7.361828 6.144994 2.676497 3.060800 47 H 4.440824 8.569490 6.761934 3.925470 2.517686 48 H 3.086806 7.838377 5.631193 3.767135 2.474488 36 37 38 39 40 36 H 0.000000 37 H 2.337814 0.000000 38 H 4.727770 2.460262 0.000000 39 H 6.287583 4.954960 4.298797 0.000000 40 H 4.742650 4.295213 4.955226 2.474965 0.000000 41 H 8.229947 8.804483 10.089023 7.372643 5.486870 42 H 11.092637 12.212950 13.891186 11.606602 9.532680 43 H 9.705614 11.112748 13.085007 11.550333 9.251933 44 H 5.993921 7.002476 8.953353 8.252736 6.081314 45 H 4.825347 5.437355 7.241902 6.607545 4.561172 46 H 5.823940 6.904749 8.480565 6.381284 4.039941 47 H 5.395282 7.008003 8.905953 7.546227 5.147852 48 H 6.715464 8.127358 9.939603 8.088923 5.701077 41 42 43 44 45 41 H 0.000000 42 H 4.287118 0.000000 43 H 4.950671 2.521529 0.000000 44 H 4.456839 5.961426 4.520524 0.000000 45 H 4.539283 7.171923 6.078518 1.773609 0.000000 46 H 3.520148 6.447606 6.092548 4.761764 4.400492 47 H 4.914827 6.922247 6.018867 4.921337 4.846574 48 H 3.563238 5.185418 4.589484 4.429828 4.750785 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773416 1.772106 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329061 0.0729672 0.0654500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6698008501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.6273480527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000032 -0.000931 0.000985 Rot= 1.000000 0.000031 -0.000009 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1333 708. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3109 1485. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534187 A.U. after 8 cycles NFock= 8 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 -0.000009109 0.000003728 0.000001602 2 9 0.000006761 0.000015286 0.000010692 3 9 -0.000011634 0.000007900 0.000010217 4 8 0.000002352 0.000002813 -0.000018454 5 7 0.000046489 0.000010997 0.000022227 6 7 -0.000020469 -0.000013820 -0.000028870 7 7 0.000020335 0.000014391 -0.000012446 8 7 -0.000013322 -0.000035198 0.000005302 9 7 -0.000009990 0.000006200 -0.000010262 10 6 -0.000027882 0.000017190 0.000003675 11 6 0.000046795 -0.000001621 0.000031991 12 6 -0.000032605 0.000017121 -0.000002712 13 6 0.000029832 -0.000008889 -0.000002579 14 6 -0.000047272 -0.000052513 -0.000014422 15 6 0.000032591 0.000018899 0.000011568 16 6 0.000032635 0.000024811 0.000016476 17 6 -0.000013083 0.000004216 -0.000011441 18 6 0.000006486 0.000025985 -0.000033510 19 6 0.000024234 -0.000024612 0.000024352 20 6 0.000006655 -0.000008510 0.000004391 21 6 0.000005291 0.000002247 0.000027797 22 6 -0.000002330 -0.000005057 0.000003580 23 6 -0.000019722 0.000017808 -0.000003854 24 6 0.000012873 0.000000206 -0.000003075 25 6 0.000002215 -0.000012075 -0.000016348 26 6 -0.000029677 -0.000002956 0.000013872 27 6 0.000014607 0.000011345 -0.000020053 28 6 0.000002351 -0.000003215 -0.000017887 29 6 0.000001475 0.000001507 0.000019072 30 6 0.000017614 0.000007700 -0.000016112 31 6 -0.000003090 -0.000014028 -0.000005235 32 1 0.000000445 -0.000000030 -0.000008646 33 1 -0.000006849 -0.000004402 0.000003563 34 1 -0.000013168 0.000001836 0.000023192 35 1 -0.000007377 -0.000008849 -0.000000857 36 1 -0.000001552 -0.000007369 0.000000664 37 1 -0.000003681 -0.000000968 -0.000000804 38 1 -0.000000423 0.000002190 -0.000004399 39 1 0.000001191 -0.000002231 -0.000006156 40 1 -0.000003571 -0.000000376 0.000000995 41 1 0.000006559 -0.000000717 0.000000773 42 1 -0.000005338 -0.000004604 0.000005528 43 1 -0.000000830 -0.000003000 -0.000000788 44 1 -0.000025860 -0.000011272 0.000006734 45 1 0.000013547 0.000006644 -0.000002403 46 1 -0.000010282 0.000003044 -0.000004702 47 1 -0.000012145 -0.000003867 0.000004061 48 1 -0.000002073 0.000006115 -0.000006310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052513 RMS 0.000015719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000059985 RMS 0.000010155 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= 1.52D-07 DEPred=-1.08D-08 R=-1.41D+01 Trust test=-1.41D+01 RLast= 7.55D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00175 0.00198 0.00293 0.00408 Eigenvalues --- 0.00525 0.00735 0.00861 0.01040 0.01324 Eigenvalues --- 0.01481 0.01513 0.01696 0.01779 0.01813 Eigenvalues --- 0.01929 0.02037 0.02089 0.02102 0.02121 Eigenvalues --- 0.02175 0.02186 0.02196 0.02215 0.02247 Eigenvalues --- 0.02258 0.02284 0.02440 0.02546 0.02575 Eigenvalues --- 0.02903 0.03184 0.03369 0.03968 0.04189 Eigenvalues --- 0.04838 0.04914 0.05196 0.05282 0.05561 Eigenvalues --- 0.05604 0.05674 0.05890 0.06459 0.06864 Eigenvalues --- 0.07174 0.08028 0.08389 0.08874 0.10357 Eigenvalues --- 0.11390 0.13185 0.13224 0.13902 0.14205 Eigenvalues --- 0.14613 0.14953 0.15384 0.15483 0.15585 Eigenvalues --- 0.15686 0.15800 0.15915 0.16026 0.16172 Eigenvalues --- 0.16599 0.16785 0.17940 0.19003 0.19255 Eigenvalues --- 0.19948 0.20629 0.21254 0.21506 0.21957 Eigenvalues --- 0.22189 0.22535 0.22945 0.23386 0.23996 Eigenvalues --- 0.24181 0.24423 0.25065 0.25208 0.26905 Eigenvalues --- 0.28135 0.28437 0.28995 0.29902 0.30853 Eigenvalues --- 0.31016 0.31341 0.32569 0.33203 0.33943 Eigenvalues --- 0.34291 0.34439 0.34508 0.34717 0.34908 Eigenvalues --- 0.35144 0.35406 0.35510 0.35573 0.35673 Eigenvalues --- 0.35848 0.35906 0.36110 0.36384 0.36881 Eigenvalues --- 0.37480 0.38087 0.38472 0.39023 0.40858 Eigenvalues --- 0.41625 0.42276 0.42823 0.43296 0.44541 Eigenvalues --- 0.45505 0.45867 0.46841 0.47202 0.47484 Eigenvalues --- 0.47998 0.48537 0.49376 0.49682 0.50693 Eigenvalues --- 0.51174 0.51459 0.53475 0.55622 0.59321 Eigenvalues --- 0.61736 0.67161 1.27020 Eigenvalue 1 is 1.41D-06 Eigenvector: D7 D5 D6 D16 D15 1 -0.27995 -0.26553 -0.26159 0.24146 0.21915 D14 D19 D18 D17 D39 1 0.20592 0.20524 0.18293 0.16971 0.16666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 157 156 155 154 153 RFO step: Lambda=-5.48930223D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02268 0.16228 0.01664 0.57268 0.22572 Iteration 1 RMS(Cart)= 0.00235271 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27943 0.00000 0.00001 0.00002 0.00004 3.27947 R2 3.24844 -0.00001 -0.00002 0.00000 -0.00002 3.24842 R3 2.56283 0.00000 0.00002 0.00000 0.00002 2.56285 R4 2.53573 -0.00002 -0.00004 0.00000 -0.00004 2.53570 R5 2.64898 -0.00001 -0.00003 0.00001 -0.00002 2.64895 R6 1.83711 0.00002 0.00003 -0.00001 0.00003 1.83714 R7 2.55470 -0.00004 -0.00006 -0.00001 -0.00006 2.55464 R8 2.54388 0.00001 0.00001 -0.00001 -0.00001 2.54387 R9 2.73054 0.00006 0.00016 -0.00002 0.00013 2.73067 R10 2.49387 0.00001 0.00001 0.00000 0.00001 2.49387 R11 2.56899 -0.00001 0.00000 0.00000 0.00000 2.56899 R12 2.49259 -0.00001 -0.00002 0.00001 -0.00001 2.49257 R13 2.46014 0.00000 0.00001 0.00000 0.00001 2.46015 R14 2.60678 -0.00001 -0.00004 0.00000 -0.00005 2.60673 R15 2.19089 -0.00002 -0.00001 0.00000 -0.00001 2.19088 R16 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R17 2.04209 0.00000 0.00001 0.00000 0.00001 2.04210 R18 2.93601 0.00003 0.00006 -0.00001 0.00005 2.93606 R19 2.06151 0.00001 0.00002 -0.00001 0.00001 2.06152 R20 2.06093 -0.00001 0.00000 0.00000 0.00000 2.06093 R21 2.95589 0.00004 0.00025 0.00000 0.00025 2.95613 R22 2.88416 0.00001 -0.00004 0.00001 -0.00003 2.88413 R23 2.90158 -0.00002 -0.00012 -0.00001 -0.00013 2.90146 R24 2.84633 0.00000 -0.00005 0.00001 -0.00004 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06320 -0.00001 -0.00004 0.00000 -0.00004 2.06317 R27 2.06472 0.00001 0.00004 0.00000 0.00004 2.06476 R28 2.06415 0.00001 0.00002 0.00000 0.00002 2.06417 R29 2.58119 0.00001 0.00002 0.00000 0.00003 2.58122 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78687 0.00003 0.00007 0.00000 0.00007 2.78694 R32 2.71380 0.00003 0.00008 -0.00003 0.00005 2.71385 R33 2.64484 0.00002 0.00003 0.00000 0.00003 2.64487 R34 2.64398 0.00001 0.00002 0.00001 0.00002 2.64400 R35 2.61833 0.00000 0.00000 0.00001 0.00001 2.61834 R36 2.04975 0.00000 0.00001 0.00000 0.00001 2.04976 R37 2.64402 0.00000 0.00000 -0.00002 -0.00002 2.64400 R38 2.04844 0.00000 -0.00001 0.00000 -0.00002 2.04842 R39 2.64289 0.00002 0.00004 -0.00001 0.00003 2.64292 R40 2.61949 0.00001 0.00002 0.00000 0.00002 2.61951 R41 2.04850 0.00000 0.00001 0.00000 0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00001 2.04770 R43 2.63326 0.00003 0.00006 0.00001 0.00007 2.63332 R44 2.63559 0.00000 -0.00001 0.00000 -0.00001 2.63557 R45 2.61844 0.00000 -0.00001 0.00000 -0.00001 2.61843 R46 2.04397 0.00001 0.00002 0.00000 0.00002 2.04400 R47 2.61783 -0.00002 -0.00002 0.00000 -0.00002 2.61781 R48 2.62745 -0.00002 -0.00005 0.00000 -0.00005 2.62740 R49 2.04692 -0.00001 -0.00002 0.00000 -0.00002 2.04690 R50 2.61552 0.00001 0.00002 0.00000 0.00002 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56227 -0.00001 -0.00002 0.00000 -0.00003 1.56224 A2 1.86722 -0.00003 0.00001 0.00002 0.00003 1.86724 A3 1.91285 -0.00002 -0.00004 0.00001 -0.00003 1.91282 A4 2.10687 -0.00001 -0.00006 -0.00002 -0.00008 2.10679 A5 2.26113 0.00003 0.00012 0.00001 0.00014 2.26126 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78511 -0.00003 -0.00008 -0.00001 -0.00008 1.78503 A8 1.95892 -0.00001 -0.00007 0.00001 -0.00006 1.95886 A9 2.01124 0.00002 0.00004 0.00000 0.00004 2.01128 A10 2.12192 0.00000 0.00003 0.00000 0.00003 2.12194 A11 2.15000 -0.00001 -0.00007 0.00000 -0.00007 2.14994 A12 1.92919 0.00003 0.00007 0.00000 0.00007 1.92926 A13 2.14417 -0.00002 -0.00012 0.00000 -0.00012 2.14405 A14 2.20983 0.00000 0.00005 -0.00001 0.00005 2.20987 A15 1.95479 0.00002 0.00006 -0.00001 0.00005 1.95484 A16 1.90582 0.00002 0.00019 0.00000 0.00020 1.90602 A17 1.85590 -0.00002 -0.00019 0.00001 -0.00018 1.85572 A18 1.92850 -0.00001 0.00003 0.00000 0.00003 1.92853 A19 1.91810 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-0.00002 3.14133 D119 -3.13961 0.00000 -0.00014 -0.00001 -0.00015 -3.13976 D120 0.00131 0.00000 -0.00008 0.00001 -0.00007 0.00124 D121 3.13257 -0.00001 -0.00026 0.00002 -0.00025 3.13233 D122 0.00141 0.00000 -0.00008 -0.00003 -0.00011 0.00130 D123 -0.00836 -0.00001 -0.00033 0.00000 -0.00033 -0.00868 D124 -3.13952 0.00000 -0.00014 -0.00004 -0.00018 -3.13971 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.014684 0.000006 NO RMS Displacement 0.002353 0.000004 NO Predicted change in Energy=-1.552117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988543 7.925140 6.666702 2 9 0 -2.032095 10.800242 2.837404 3 9 0 2.387562 9.510159 -0.021527 4 8 0 1.075873 8.398629 4.442510 5 7 0 1.120350 11.153681 5.093043 6 7 0 2.125748 10.890664 5.957631 7 7 0 2.739890 12.499462 4.489899 8 7 0 -0.505190 7.357783 6.483422 9 7 0 3.779427 4.285114 11.994641 10 6 0 3.068413 11.722236 5.555779 11 6 0 1.508345 12.107649 4.226126 12 6 0 -0.107273 10.392619 5.135214 13 6 0 -0.066089 9.167995 4.179927 14 6 0 -1.360532 8.308901 4.362869 15 6 0 -1.357693 7.090912 3.428040 16 6 0 -1.491149 7.853045 5.792462 17 6 0 -2.205400 7.240668 8.035317 18 6 0 -0.886414 7.012507 7.763367 19 6 0 2.993093 4.750263 11.280892 20 6 0 0.113061 6.438055 8.683173 21 6 0 -0.104040 6.415801 10.065661 22 6 0 0.834653 5.860965 10.920532 23 6 0 2.016659 5.324624 10.398228 24 6 0 2.249199 5.351384 9.019382 25 6 0 1.301643 5.905013 8.172538 26 6 0 0.048584 9.657509 2.738898 27 6 0 1.174511 9.344590 1.979822 28 6 0 1.292168 9.826407 0.686015 29 6 0 0.322310 10.622815 0.099393 30 6 0 -0.806511 10.942003 0.845707 31 6 0 -0.922000 10.458304 2.137368 32 1 0 4.026203 11.774776 6.053118 33 1 0 0.868848 12.478512 3.437922 34 1 0 0.945620 7.984796 5.312505 35 1 0 -2.220498 8.939472 4.124985 36 1 0 -2.753243 7.027863 8.940990 37 1 0 -1.004649 6.851814 10.484396 38 1 0 0.662311 5.848972 11.990655 39 1 0 3.167338 4.937827 8.618022 40 1 0 1.476152 5.923328 7.103245 41 1 0 1.956036 8.733272 2.410457 42 1 0 0.450819 10.983025 -0.914016 43 1 0 -1.597029 11.561188 0.438710 44 1 0 -0.943512 11.046095 4.882713 45 1 0 -0.223757 10.055584 6.165865 46 1 0 -0.469867 6.482121 3.610039 47 1 0 -2.246613 6.478246 3.596232 48 1 0 -1.352083 7.410977 2.383685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883086 0.000000 3 F 8.726237 5.419518 0.000000 4 O 4.657327 4.243062 4.783687 0.000000 5 N 5.457370 3.892395 5.519585 2.831163 0.000000 6 N 5.954250 5.199197 6.142041 3.099688 1.351856 7 N 7.647080 5.328220 5.423378 4.425836 2.190392 8 N 2.553924 5.241699 7.437413 2.783602 4.357107 9 N 9.351050 12.652101 13.176748 9.014704 10.093560 10 C 7.234556 5.852761 6.038476 4.031866 2.081424 11 C 6.608464 4.021514 5.055941 3.740412 1.346157 12 C 4.090920 3.025066 5.796112 2.419849 1.445010 13 C 4.033544 2.886482 4.877468 1.401766 2.486839 14 C 2.846988 2.997468 5.891872 2.439357 3.844568 15 C 3.720826 3.816123 5.637304 2.943045 5.041728 16 C 1.735420 4.208439 7.182819 2.951208 4.266534 17 C 1.718989 6.302293 9.547703 5.001588 5.918553 18 C 2.540575 6.318594 8.806915 4.098779 5.320437 19 C 8.194545 11.538945 12.278761 7.984346 9.099473 20 C 3.987170 7.602854 9.506997 4.770124 6.011721 21 C 4.706526 8.671125 10.841333 6.078127 6.976644 22 C 6.080520 9.897053 11.638592 6.961516 7.877443 23 C 6.763063 10.175503 11.235105 6.767951 7.932608 24 C 6.292318 9.286354 9.952517 5.622291 7.096273 25 C 4.975355 7.971244 9.017705 4.492460 6.088076 26 C 5.258602 2.375872 3.621115 2.354229 2.988179 27 C 6.427497 3.624458 2.346125 2.639963 3.601096 28 C 7.596573 4.077690 1.341833 4.024498 4.605765 29 C 7.833821 3.615440 2.349019 4.937360 5.084804 30 C 6.909899 2.342864 3.606158 4.790523 4.668776 31 C 5.585910 1.356202 4.063620 3.680684 3.659338 32 H 8.025138 6.927735 6.686924 4.764123 3.122737 33 H 6.785108 3.404803 4.804727 4.206840 2.134914 34 H 4.161135 4.787447 5.732175 0.972170 3.181278 35 H 2.842374 2.270644 6.225228 3.355502 4.123242 36 H 2.456188 7.211426 10.626213 6.064441 6.843523 37 H 4.434259 8.667307 11.355541 6.574617 7.217227 38 H 6.781127 10.749739 12.675697 7.977861 8.713598 39 H 7.115234 9.737431 9.805921 5.812597 7.433201 40 H 4.912365 7.368140 8.028599 3.656070 5.614633 41 H 6.574006 4.512187 2.589270 2.239623 3.708506 42 H 8.868324 4.502381 2.591687 5.980148 6.046665 43 H 7.344729 2.553832 4.505053 5.759913 5.404908 44 H 4.135835 2.329967 6.124273 3.358685 2.077339 45 H 3.526142 3.860473 6.737974 2.721119 2.040438 46 H 4.215356 4.656575 5.524689 2.599101 5.152821 47 H 3.474443 4.393346 6.614851 3.929754 5.952863 48 H 4.613741 3.486459 4.916966 3.333044 5.240360 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436163 6.398558 0.000000 9 N 9.100189 11.174851 7.627107 0.000000 10 C 1.319702 1.359451 5.716608 9.862822 0.000000 11 C 2.204619 1.319014 5.631246 11.256095 2.085745 12 C 2.431214 3.600216 3.344583 9.972953 3.468391 13 C 3.306353 4.366723 2.962392 9.985002 4.271091 14 C 4.622003 5.864333 2.476486 10.042608 5.717468 15 C 5.742064 6.868052 3.183291 10.375411 6.750322 16 C 4.726135 6.417752 1.301854 8.886851 5.984668 17 C 6.033084 8.042437 2.304953 7.760779 7.351576 18 C 5.232008 7.346587 1.379422 6.863849 6.534190 19 C 8.172755 10.306880 6.484818 1.159362 9.021696 20 C 5.595107 7.824604 2.463136 5.389175 6.814489 21 C 6.470878 8.728573 3.725679 4.831367 7.652564 22 C 7.182980 9.436770 4.870687 3.508377 8.253772 23 C 7.121209 9.322538 5.081256 2.595470 8.092276 24 C 6.330338 8.476556 4.247751 3.511509 7.297630 25 C 5.517398 7.688767 2.868501 4.834455 6.618835 26 C 4.024367 4.287870 4.429093 11.333605 4.617065 27 C 4.372432 4.324826 5.201078 11.518701 4.693350 28 C 5.442190 4.869359 6.552444 12.836565 5.519403 29 C 6.135396 5.351919 7.218103 13.914562 6.206606 30 C 5.893432 5.318155 6.687396 13.771119 6.148868 31 C 4.906130 4.807303 5.354918 12.545019 5.404299 32 H 2.098213 2.150215 6.342595 9.563347 1.080494 33 H 3.232645 2.146601 6.114321 12.199208 3.145690 34 H 3.202024 4.927301 1.966988 8.146720 4.305100 35 H 5.104468 6.116546 3.317566 10.935887 6.145203 36 H 6.901176 8.940085 3.346973 7.715130 8.209048 37 H 6.826661 9.047181 4.063651 5.635262 8.037543 38 H 7.997355 10.237514 5.828309 3.487418 9.038372 39 H 6.602944 8.625684 4.888780 3.493171 7.444147 40 H 5.138953 7.188334 2.523403 5.649298 6.209451 41 H 4.155187 4.372949 4.953650 10.722287 4.479323 42 H 7.073433 6.061495 8.293276 14.918950 7.018296 43 H 6.690826 6.008441 7.443069 14.676071 6.926520 44 H 3.255758 3.979199 4.044507 10.890203 4.123800 45 H 2.502178 4.191014 2.730967 9.126797 3.740095 46 H 5.628824 6.876415 3.004058 9.653232 6.615447 47 H 6.645539 7.868856 3.484538 10.566752 7.719375 48 H 6.080840 6.860980 4.186633 11.334631 6.941895 11 12 13 14 15 11 C 0.000000 12 C 2.525468 0.000000 13 C 3.335048 1.553697 0.000000 14 C 4.762315 2.551285 1.564319 0.000000 15 C 5.832560 3.921640 2.558876 1.535386 0.000000 16 C 5.436177 2.965893 2.521935 1.506188 2.487800 17 C 7.210364 4.769437 4.811993 3.916861 4.687008 18 C 6.648866 4.351943 4.261467 3.669988 4.361572 19 C 10.300744 8.900439 8.904979 8.914988 9.277676 20 C 7.345501 5.317437 5.269146 4.933211 5.495978 21 C 8.312466 6.334382 6.497528 6.138765 6.788625 22 C 9.180959 7.408983 7.561980 7.335815 7.902949 23 C 9.184915 7.608875 7.601093 7.532390 7.942893 24 C 8.316927 6.786293 6.583874 6.592434 6.877408 25 C 7.354562 5.599017 5.334668 5.232536 5.566748 26 C 3.216510 2.511376 1.526217 2.538037 3.006651 27 C 3.576566 3.563403 2.531943 3.630153 3.686252 28 C 4.217011 4.698340 3.806020 4.781097 4.692908 29 C 4.543274 5.059350 4.349495 5.134528 5.135819 30 C 4.259639 4.380711 3.848682 4.428385 4.669383 31 C 3.604140 3.107277 2.563109 3.124915 3.632491 32 H 3.128628 4.454047 5.201058 6.624662 7.603680 33 H 1.080631 2.860868 3.519120 4.817813 5.829564 34 H 4.300558 2.633938 1.925162 2.514993 3.107328 35 H 4.894062 2.756432 2.167192 1.092588 2.155768 36 H 8.136050 5.727711 5.871004 4.953776 5.687193 37 H 8.550139 6.477371 6.781734 6.302607 7.069227 38 H 10.008732 8.260391 8.517861 8.265970 8.884887 39 H 8.570143 7.253123 6.931526 7.069093 7.214402 40 H 6.820900 5.133707 4.631648 4.609490 4.785506 41 H 3.857914 3.799339 2.721947 3.871902 3.835833 42 H 5.366955 6.103543 5.432291 6.186877 6.105138 43 H 4.928132 5.063801 4.697644 5.102188 5.383005 44 H 2.751292 1.090909 2.188844 2.817157 4.234512 45 H 3.312663 1.090597 2.180969 2.755714 4.191751 46 H 5.994952 4.213031 2.775199 2.167294 1.091781 47 H 6.796077 4.718852 3.511429 2.173516 1.092624 48 H 5.799600 4.243896 2.822654 2.173363 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.226359 1.365921 0.000000 19 C 7.736831 6.615150 5.704499 0.000000 20 C 3.596095 2.537551 1.474784 4.229819 0.000000 21 C 4.716987 3.036184 2.503742 3.720623 1.399607 22 C 5.972842 4.412479 3.775687 2.454054 2.420641 23 C 6.317493 5.203879 4.268404 1.436109 2.793712 24 C 5.537285 4.937735 3.764169 2.455433 2.420119 25 C 4.154429 3.755284 2.486274 3.722408 1.399146 26 C 3.866668 6.242886 5.754611 10.281871 6.760433 27 C 4.885353 7.247021 6.567756 10.532093 7.383058 28 C 6.141401 8.539981 7.921689 11.870628 8.765031 29 C 6.585688 8.989279 8.557560 12.909139 9.551821 30 C 5.872033 8.206538 7.956214 12.714863 9.086090 31 C 4.524490 6.840036 6.597472 11.467943 7.751214 32 H 6.774148 7.957394 7.052514 8.817069 7.121127 33 H 5.701613 7.617221 7.188020 11.213850 8.035608 34 H 2.487078 4.230409 3.210672 7.090557 3.800916 35 H 2.119611 4.263433 4.327909 9.794795 5.699093 36 H 3.490994 1.079658 2.207280 6.609310 2.937693 37 H 4.822177 2.755177 2.728333 4.586160 2.159832 38 H 6.860852 5.079889 4.649981 2.672727 3.404134 39 H 6.179303 5.874430 4.633318 2.675149 3.403460 40 H 3.774498 4.019698 2.683988 4.596730 2.149218 41 H 4.908751 7.154332 6.300333 9.778776 6.929036 42 H 7.651462 10.057401 9.635880 13.929331 10.624353 43 H 6.513386 8.760448 8.651362 13.601869 9.856068 44 H 3.364983 5.100250 4.956940 9.801584 6.065795 45 H 2.568441 3.917335 3.500206 8.041023 4.420046 46 H 2.772259 4.813580 4.207725 8.592637 5.106705 47 H 2.698931 4.504272 4.415948 9.460151 5.607732 48 H 3.440134 5.718225 5.414480 10.252816 6.540395 21 22 23 24 25 21 C 0.000000 22 C 1.385566 0.000000 23 C 2.408035 1.399143 0.000000 24 C 2.786649 2.423837 1.398573 0.000000 25 C 2.412626 2.787740 2.408692 1.386186 0.000000 26 C 8.013328 9.053773 9.017348 7.926532 6.721297 27 C 8.694440 9.601430 9.366905 8.164316 7.084955 28 C 10.077667 10.985417 10.729307 9.507194 8.451357 29 C 10.826229 11.833629 11.705027 10.538837 9.401724 30 C 10.295024 11.402301 11.435729 10.363462 9.137726 31 C 8.936930 10.068035 10.160325 9.137792 7.880376 32 H 7.866258 8.297643 8.032603 7.294959 6.809499 33 H 9.034927 9.989123 10.046963 9.157184 8.112632 34 H 5.114296 5.997745 5.838512 4.730234 3.554158 35 H 6.792638 8.061676 8.388933 7.537087 6.164097 36 H 2.942411 4.260662 5.270345 5.276472 4.277080 37 H 1.084686 2.134252 3.386449 3.871057 3.400016 38 H 2.148067 1.083978 2.155232 3.405036 3.871680 39 H 3.870656 3.405166 2.154718 1.084020 2.148190 40 H 3.393441 3.871317 3.392272 2.143899 1.083594 41 H 8.259342 9.051466 8.684875 7.429738 6.452043 42 H 11.904651 12.901138 12.745047 11.559496 10.443925 43 H 11.017359 12.176791 12.294124 11.268677 10.010330 44 H 7.000520 8.154919 8.480492 7.728852 6.503414 45 H 5.335800 6.428213 6.731593 6.032211 4.856009 46 H 6.466319 7.451907 7.321347 6.158967 4.928255 47 H 6.815279 7.969982 8.110086 7.133912 5.819046 48 H 7.846065 8.947743 8.940592 7.825830 6.543776 26 27 28 29 30 26 C 0.000000 27 C 1.393495 0.000000 28 C 2.406108 1.385614 0.000000 29 C 2.823779 2.428193 1.385286 0.000000 30 C 2.442393 2.786108 2.382123 1.390361 0.000000 31 C 1.394684 2.379189 2.721812 2.393473 1.384085 32 H 5.593597 5.534410 6.330631 7.105820 7.153025 33 H 3.019856 3.470008 3.845238 3.858509 3.447791 34 H 3.197827 3.606690 4.991597 5.875730 5.636251 35 H 2.754187 4.036327 4.995197 5.050238 4.094283 36 H 7.295973 8.321800 9.609465 10.027789 9.200210 37 H 8.305057 9.126361 10.494372 11.127873 10.472499 38 H 10.023803 10.615954 12.000483 12.818240 12.341242 39 H 8.158807 8.213198 9.504273 10.629220 10.594833 40 H 5.918580 6.168102 7.513236 8.512959 8.339930 41 H 2.144868 1.081636 2.146943 3.403006 3.867635 42 H 3.906733 3.403307 2.146097 1.083173 2.163143 43 H 3.409237 3.869079 3.379066 2.163225 1.083492 44 H 2.740141 3.975918 4.908989 4.966047 4.040671 45 H 3.460743 4.470305 5.690282 6.117354 5.424889 46 H 3.333282 3.681755 4.779009 5.486121 5.257890 47 H 4.013809 4.746873 5.674726 6.000391 5.437316 48 H 2.671132 3.207124 3.963388 4.282229 3.889881 31 32 33 34 35 31 C 0.000000 32 H 6.445999 0.000000 33 H 2.996634 4.159735 0.000000 34 H 4.437087 4.939883 4.869645 0.000000 35 H 2.818434 7.125862 4.747728 3.513675 0.000000 36 H 7.836495 8.765494 8.550607 5.269081 5.208836 37 H 9.093210 8.317526 9.209914 5.642309 6.802846 38 H 10.992872 9.037990 10.823248 7.017100 8.929195 39 H 9.444428 7.352568 9.432838 5.014628 8.076467 40 H 7.139823 6.468769 7.534843 2.781702 5.624267 41 H 3.366512 5.177385 4.032925 3.162758 4.519464 42 H 3.386874 7.870908 4.620670 6.928476 6.058348 43 H 2.134820 7.949084 3.989649 6.558165 4.566261 44 H 2.807646 5.157411 2.724681 3.622857 2.577345 45 H 4.108347 4.585901 3.808679 2.526624 3.065595 46 H 4.264178 7.361758 6.146421 2.675822 3.060792 47 H 4.441142 8.569582 6.762718 3.925002 2.517518 48 H 3.087369 7.837948 5.632394 3.766522 2.474382 36 37 38 39 40 36 H 0.000000 37 H 2.338948 0.000000 38 H 4.728239 2.460338 0.000000 39 H 6.286958 4.955015 4.298837 0.000000 40 H 4.741845 4.295189 4.955264 2.475050 0.000000 41 H 8.230042 8.803069 10.088265 7.376078 5.490750 42 H 11.091910 12.211024 13.890060 11.609636 9.535634 43 H 9.704465 11.110577 13.083633 11.552889 9.254509 44 H 5.990904 6.998184 8.950508 8.256062 6.085087 45 H 4.823559 5.433567 7.239398 6.610903 4.565514 46 H 5.825005 6.905031 8.480414 6.379185 4.037540 47 H 5.396777 7.009197 8.906411 7.543350 5.144517 48 H 6.716269 8.127416 9.939391 8.087557 5.699671 41 42 43 44 45 41 H 0.000000 42 H 4.287096 0.000000 43 H 4.950673 2.521473 0.000000 44 H 4.457418 5.962400 4.521236 0.000000 45 H 4.539063 7.172163 6.078900 1.773594 0.000000 46 H 3.520182 6.447703 6.093008 4.761712 4.400279 47 H 4.914617 6.921814 6.018987 4.921215 4.846887 48 H 3.562700 5.185057 4.589900 4.430141 4.750995 46 47 48 46 H 0.000000 47 H 1.776804 0.000000 48 H 1.773421 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729451 0.0654510 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6050694084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5626195628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000141 0.000895 -0.000950 Rot= 1.000000 -0.000029 0.000008 0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3652. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3652. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002578 -0.000003924 -0.000002386 2 9 0.000000781 0.000000602 0.000000935 3 9 -0.000000843 0.000001664 0.000000380 4 8 0.000000914 0.000004672 0.000000024 5 7 0.000003200 -0.000001522 0.000004452 6 7 0.000002493 0.000001346 0.000001550 7 7 -0.000002560 -0.000001106 0.000001640 8 7 -0.000000754 0.000001702 -0.000002134 9 7 -0.000002739 -0.000000483 -0.000003811 10 6 0.000003589 -0.000001309 0.000000502 11 6 0.000001829 0.000005635 -0.000002319 12 6 -0.000003211 -0.000002748 0.000001901 13 6 -0.000000846 -0.000002269 -0.000003718 14 6 0.000002373 0.000000217 0.000004122 15 6 -0.000000801 0.000000367 -0.000001136 16 6 -0.000000595 0.000001576 0.000004528 17 6 0.000002067 0.000002386 0.000002956 18 6 -0.000001614 -0.000003534 -0.000002678 19 6 0.000009278 -0.000007557 0.000008283 20 6 0.000001850 -0.000000499 -0.000001492 21 6 0.000000482 -0.000001036 -0.000002177 22 6 -0.000008153 0.000004870 -0.000000213 23 6 -0.000002017 0.000000115 -0.000004184 24 6 -0.000000131 -0.000001054 -0.000008046 25 6 -0.000003284 0.000000931 -0.000000129 26 6 0.000002573 0.000000160 -0.000000460 27 6 -0.000002261 0.000000697 0.000001634 28 6 0.000001215 -0.000001635 0.000001345 29 6 0.000000955 0.000002349 0.000000038 30 6 -0.000001563 0.000001811 0.000002424 31 6 -0.000001322 -0.000002511 0.000000094 32 1 0.000000194 -0.000000473 0.000000145 33 1 0.000000674 -0.000000896 0.000000159 34 1 -0.000002060 -0.000001220 0.000002308 35 1 -0.000000013 0.000001178 -0.000000572 36 1 -0.000000861 0.000000625 -0.000000103 37 1 0.000000265 -0.000002118 0.000000378 38 1 -0.000000164 -0.000002314 0.000001536 39 1 0.000001022 -0.000001598 -0.000001125 40 1 0.000000350 -0.000001464 0.000000407 41 1 -0.000001247 0.000000999 -0.000001337 42 1 -0.000000004 0.000001770 -0.000000458 43 1 0.000000392 0.000001847 -0.000000082 44 1 -0.000001711 0.000001116 -0.000000689 45 1 0.000001475 -0.000000526 -0.000000861 46 1 -0.000001684 0.000001571 -0.000000291 47 1 0.000000235 0.000000640 -0.000000757 48 1 -0.000000342 0.000000949 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009278 RMS 0.000002426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010538 RMS 0.000001526 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 DE= -1.55D-07 DEPred=-1.55D-07 R= 9.97D-01 Trust test= 9.97D-01 RLast= 7.44D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00192 0.00252 0.00357 0.00432 Eigenvalues --- 0.00634 0.00771 0.00824 0.00976 0.01417 Eigenvalues --- 0.01449 0.01513 0.01681 0.01752 0.01859 Eigenvalues --- 0.01993 0.02018 0.02080 0.02119 0.02136 Eigenvalues --- 0.02180 0.02184 0.02200 0.02214 0.02234 Eigenvalues --- 0.02264 0.02305 0.02481 0.02585 0.02633 Eigenvalues --- 0.02769 0.02915 0.03438 0.03964 0.04428 Eigenvalues --- 0.04841 0.04988 0.05093 0.05237 0.05569 Eigenvalues --- 0.05612 0.05717 0.05780 0.06267 0.06787 Eigenvalues --- 0.07307 0.07682 0.08159 0.08895 0.10963 Eigenvalues --- 0.11652 0.12605 0.13320 0.13895 0.14037 Eigenvalues --- 0.14665 0.14897 0.15264 0.15515 0.15613 Eigenvalues --- 0.15650 0.15784 0.15998 0.16083 0.16381 Eigenvalues --- 0.16554 0.17054 0.17938 0.18856 0.19307 Eigenvalues --- 0.20024 0.20905 0.21081 0.21489 0.21815 Eigenvalues --- 0.22119 0.22402 0.22761 0.23229 0.23534 Eigenvalues --- 0.24052 0.24445 0.24956 0.25039 0.26138 Eigenvalues --- 0.27857 0.28283 0.28728 0.30453 0.30928 Eigenvalues --- 0.31130 0.32096 0.32851 0.33193 0.33869 Eigenvalues --- 0.34220 0.34457 0.34671 0.34771 0.35022 Eigenvalues --- 0.35306 0.35484 0.35529 0.35571 0.35632 Eigenvalues --- 0.35824 0.35983 0.36356 0.36520 0.36885 Eigenvalues --- 0.37356 0.37989 0.38671 0.40098 0.41103 Eigenvalues --- 0.41604 0.42392 0.43053 0.43248 0.44536 Eigenvalues --- 0.45507 0.46069 0.46868 0.47470 0.47522 Eigenvalues --- 0.47971 0.48485 0.49337 0.49591 0.50421 Eigenvalues --- 0.51124 0.51324 0.53526 0.55579 0.59201 Eigenvalues --- 0.62305 0.67104 1.27520 Eigenvalue 1 is 1.21D-05 Eigenvector: D38 D35 D32 D74 D73 1 -0.25881 -0.24366 -0.23600 0.22463 0.19201 D76 D36 D37 D33 D30 1 0.17553 -0.17433 -0.16300 -0.15917 -0.15152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 158 157 156 155 154 RFO step: Lambda=-1.14064988D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.06524 0.01148 -0.05040 0.01256 0.96112 Iteration 1 RMS(Cart)= 0.00161126 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27947 0.00000 -0.00002 0.00015 0.00013 3.27960 R2 3.24842 0.00000 0.00000 -0.00017 -0.00018 3.24824 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53570 0.00000 0.00000 0.00002 0.00002 2.53572 R5 2.64895 0.00000 0.00000 -0.00008 -0.00008 2.64887 R6 1.83714 0.00000 0.00001 0.00004 0.00006 1.83719 R7 2.55464 0.00000 0.00001 -0.00019 -0.00018 2.55446 R8 2.54387 0.00000 0.00001 -0.00031 -0.00030 2.54357 R9 2.73067 0.00001 0.00003 -0.00012 -0.00009 2.73058 R10 2.49387 0.00000 0.00000 0.00006 0.00006 2.49393 R11 2.56899 0.00000 0.00000 0.00009 0.00009 2.56908 R12 2.49257 0.00000 -0.00001 0.00005 0.00004 2.49261 R13 2.46015 0.00000 0.00000 0.00020 0.00020 2.46035 R14 2.60673 0.00000 0.00000 0.00006 0.00006 2.60679 R15 2.19088 0.00000 -0.00001 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00015 0.00015 2.04199 R17 2.04210 0.00000 0.00000 -0.00003 -0.00003 2.04207 R18 2.93606 0.00000 0.00001 0.00018 0.00019 2.93625 R19 2.06152 0.00000 0.00001 -0.00003 -0.00002 2.06150 R20 2.06093 0.00000 0.00000 0.00011 0.00011 2.06104 R21 2.95613 0.00000 0.00001 -0.00006 -0.00006 2.95608 R22 2.88413 0.00000 -0.00001 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00001 -0.00027 -0.00026 2.90120 R24 2.84628 0.00000 0.00000 0.00002 0.00002 2.84630 R25 2.06469 0.00000 0.00000 0.00007 0.00007 2.06476 R26 2.06317 0.00000 -0.00001 0.00001 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00012 0.00012 2.06488 R28 2.06417 0.00000 0.00000 0.00003 0.00003 2.06420 R29 2.58122 0.00000 0.00000 -0.00019 -0.00019 2.58103 R30 2.04026 0.00000 0.00000 -0.00013 -0.00013 2.04013 R31 2.78694 0.00000 0.00000 -0.00014 -0.00014 2.78680 R32 2.71385 0.00001 0.00003 0.00033 0.00036 2.71421 R33 2.64487 0.00000 0.00000 -0.00011 -0.00011 2.64476 R34 2.64400 0.00000 -0.00001 0.00004 0.00003 2.64403 R35 2.61834 0.00000 -0.00001 0.00005 0.00005 2.61839 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64400 0.00001 0.00001 0.00013 0.00014 2.64414 R38 2.04842 0.00000 0.00000 -0.00003 -0.00002 2.04840 R39 2.64292 0.00001 0.00001 0.00017 0.00018 2.64311 R40 2.61951 0.00000 0.00000 0.00007 0.00007 2.61958 R41 2.04850 0.00000 0.00000 0.00003 0.00004 2.04854 R42 2.04770 0.00000 -0.00001 0.00014 0.00014 2.04783 R43 2.63332 0.00000 -0.00001 0.00019 0.00019 2.63351 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00012 0.00012 2.61855 R46 2.04400 0.00000 0.00000 0.00011 0.00011 2.04410 R47 2.61781 0.00000 0.00000 -0.00007 -0.00007 2.61774 R48 2.62740 0.00000 0.00000 -0.00010 -0.00009 2.62731 R49 2.04690 0.00000 0.00000 -0.00004 -0.00004 2.04686 R50 2.61554 0.00000 0.00000 -0.00005 -0.00005 2.61549 R51 2.04750 0.00000 0.00000 -0.00006 -0.00006 2.04744 A1 1.56224 0.00000 0.00000 0.00016 0.00016 1.56240 A2 1.86724 0.00000 -0.00004 -0.00045 -0.00049 1.86675 A3 1.91282 0.00000 -0.00001 0.00009 0.00008 1.91290 A4 2.10679 0.00000 0.00003 -0.00010 -0.00007 2.10672 A5 2.26126 0.00000 -0.00002 0.00000 -0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00004 0.00004 1.78640 A7 1.78503 0.00000 0.00000 -0.00004 -0.00004 1.78499 A8 1.95886 0.00000 -0.00001 -0.00007 -0.00008 1.95878 A9 2.01128 0.00000 0.00000 -0.00013 -0.00013 2.01115 A10 2.12194 0.00000 0.00000 -0.00001 -0.00001 2.12194 A11 2.14994 0.00000 0.00000 0.00014 0.00014 2.15007 A12 1.92926 0.00000 0.00000 0.00004 0.00004 1.92930 A13 2.14405 0.00000 -0.00001 -0.00012 -0.00013 2.14392 A14 2.20987 0.00000 0.00000 0.00008 0.00008 2.20996 A15 1.95484 0.00000 0.00002 -0.00015 -0.00014 1.95470 A16 1.90602 0.00000 -0.00001 0.00007 0.00006 1.90609 A17 1.85572 0.00000 0.00000 0.00013 0.00013 1.85584 A18 1.92853 0.00000 -0.00001 -0.00003 -0.00004 1.92849 A19 1.91803 0.00000 -0.00001 0.00010 0.00009 1.91813 A20 1.89862 0.00000 0.00001 -0.00011 -0.00010 1.89852 A21 1.91668 0.00000 -0.00002 0.00025 0.00023 1.91691 A22 1.92921 0.00000 0.00001 -0.00023 -0.00022 1.92899 A23 1.86680 0.00000 0.00001 0.00028 0.00029 1.86709 A24 1.91668 0.00000 0.00000 0.00029 0.00029 1.91697 A25 1.90680 0.00000 0.00000 0.00009 0.00009 1.90689 A26 1.92702 0.00000 0.00000 -0.00068 -0.00069 1.92633 A27 1.94220 0.00000 0.00000 -0.00008 -0.00008 1.94211 A28 1.92727 0.00000 0.00002 0.00000 0.00002 1.92729 A29 1.88482 0.00000 -0.00002 -0.00005 -0.00007 1.88475 A30 1.91555 0.00000 0.00001 -0.00012 -0.00010 1.91545 A31 1.90363 0.00000 -0.00002 0.00011 0.00009 1.90372 A32 1.88922 0.00000 0.00000 0.00015 0.00015 1.88937 A33 1.92021 0.00000 0.00000 0.00020 0.00021 1.92042 A34 1.92793 0.00000 0.00001 -0.00030 -0.00030 1.92763 A35 1.92804 0.00000 0.00000 -0.00023 -0.00023 1.92781 A36 1.89996 0.00000 -0.00001 0.00006 0.00006 1.90002 A37 1.89504 0.00000 0.00000 0.00015 0.00015 1.89519 A38 1.89194 0.00000 0.00000 0.00013 0.00012 1.89207 A39 1.98439 0.00000 0.00001 -0.00020 -0.00019 1.98420 A40 2.14171 0.00000 0.00001 0.00008 0.00009 2.14179 A41 2.15702 0.00000 -0.00001 0.00011 0.00010 2.15712 A42 1.92615 0.00000 -0.00001 -0.00009 -0.00009 1.92606 A43 2.11202 0.00000 -0.00001 0.00004 0.00003 2.11205 A44 2.24474 0.00000 0.00001 0.00003 0.00005 2.24479 A45 1.99303 0.00000 0.00000 0.00020 0.00020 1.99323 A46 2.08164 0.00000 0.00000 -0.00024 -0.00024 2.08140 A47 2.20845 0.00000 0.00000 0.00004 0.00003 2.20848 A48 2.11429 0.00000 -0.00001 0.00002 0.00002 2.11431 A49 2.09035 0.00000 0.00000 -0.00013 -0.00014 2.09021 A50 2.07855 0.00000 0.00001 0.00011 0.00012 2.07866 A51 2.10681 0.00000 0.00000 -0.00007 -0.00007 2.10674 A52 2.09870 0.00000 0.00001 -0.00010 -0.00009 2.09861 A53 2.07749 0.00000 -0.00001 0.00017 0.00017 2.07766 A54 2.08923 0.00000 -0.00001 0.00005 0.00004 2.08927 A55 2.10112 0.00000 0.00001 -0.00004 -0.00003 2.10109 A56 2.09279 0.00000 0.00000 -0.00001 -0.00001 2.09278 A57 2.09240 0.00000 0.00002 -0.00001 0.00001 2.09241 A58 2.09504 0.00000 -0.00002 0.00002 0.00000 2.09503 A59 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09574 A60 2.09011 0.00000 0.00000 -0.00010 -0.00010 2.09001 A61 2.09273 0.00000 0.00000 0.00006 0.00006 2.09279 A62 2.10034 0.00000 0.00001 0.00003 0.00004 2.10039 A63 2.10586 0.00000 0.00000 0.00002 0.00002 2.10588 A64 2.08348 0.00000 0.00001 -0.00005 -0.00004 2.08344 A65 2.09384 0.00000 -0.00001 0.00002 0.00001 2.09385 A66 2.09787 0.00000 0.00000 0.00022 0.00022 2.09809 A67 2.14016 0.00000 0.00000 -0.00020 -0.00021 2.13996 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09342 0.00000 0.00000 -0.00006 -0.00006 2.09336 A70 2.08730 0.00000 0.00000 0.00005 0.00005 2.08735 A71 2.10242 0.00000 0.00000 0.00001 0.00001 2.10243 A72 2.07113 0.00000 0.00000 -0.00003 -0.00003 2.07110 A73 2.07571 0.00000 0.00000 0.00008 0.00007 2.07579 A74 2.13634 0.00000 0.00000 -0.00004 -0.00004 2.13629 A75 2.06359 0.00000 0.00000 0.00009 0.00009 2.06368 A76 2.09938 0.00000 0.00000 -0.00003 -0.00003 2.09936 A77 2.12021 0.00000 0.00000 -0.00006 -0.00006 2.12015 A78 2.08111 0.00000 0.00000 0.00002 0.00002 2.08113 A79 2.11990 0.00000 -0.00001 0.00005 0.00004 2.11993 A80 2.08218 0.00000 0.00001 -0.00007 -0.00006 2.08212 A81 2.08492 0.00000 0.00000 -0.00011 -0.00011 2.08480 A82 2.05092 0.00000 0.00000 0.00011 0.00012 2.05104 A83 2.14730 0.00000 0.00000 0.00000 -0.00001 2.14729 A84 3.14010 0.00000 0.00000 0.00031 0.00031 3.14040 A85 3.14381 0.00000 0.00001 0.00082 0.00083 3.14464 D1 -0.00067 0.00000 0.00002 0.00043 0.00045 -0.00022 D2 3.12912 0.00000 0.00000 0.00013 0.00013 3.12925 D3 0.00844 0.00000 -0.00003 -0.00030 -0.00033 0.00811 D4 -3.11022 0.00000 -0.00001 0.00034 0.00034 -3.10989 D5 1.21039 0.00000 0.00015 0.00024 0.00039 1.21078 D6 -0.90703 0.00000 0.00015 -0.00014 0.00001 -0.90702 D7 -3.00555 0.00000 0.00014 0.00065 0.00079 -3.00476 D8 0.00668 0.00000 0.00001 -0.00022 -0.00021 0.00647 D9 3.08189 0.00000 0.00003 -0.00025 -0.00022 3.08168 D10 -0.00845 0.00000 -0.00002 0.00007 0.00006 -0.00839 D11 3.13701 0.00000 -0.00002 0.00069 0.00067 3.13768 D12 -3.07600 0.00000 -0.00004 0.00011 0.00007 -3.07594 D13 0.06946 0.00000 -0.00004 0.00073 0.00068 0.07014 D14 -1.60696 0.00000 -0.00003 -0.00087 -0.00091 -1.60787 D15 2.53415 0.00000 -0.00003 -0.00078 -0.00081 2.53334 D16 0.48837 0.00000 -0.00003 -0.00076 -0.00079 0.48758 D17 1.45349 0.00000 -0.00001 -0.00090 -0.00091 1.45258 D18 -0.68858 0.00000 0.00000 -0.00081 -0.00081 -0.68940 D19 -2.73436 0.00000 -0.00001 -0.00079 -0.00080 -2.73516 D20 -0.00302 0.00000 0.00000 0.00031 0.00031 -0.00271 D21 3.13176 0.00000 -0.00002 0.00006 0.00004 3.13180 D22 -0.00181 0.00000 -0.00001 -0.00026 -0.00027 -0.00208 D23 -3.13646 0.00000 0.00001 -0.00001 0.00000 -3.13647 D24 0.00606 0.00000 0.00001 0.00010 0.00012 0.00618 D25 -3.13958 0.00000 0.00002 -0.00054 -0.00053 -3.14011 D26 -0.00732 0.00000 0.00000 -0.00044 -0.00044 -0.00775 D27 -3.13699 0.00000 0.00002 -0.00014 -0.00012 -3.13711 D28 0.01424 0.00000 -0.00003 0.00021 0.00018 0.01442 D29 -3.13894 0.00000 -0.00001 -0.00006 -0.00007 -3.13902 D30 0.92552 0.00000 0.00009 -0.00093 -0.00084 0.92468 D31 3.05045 0.00000 0.00009 -0.00087 -0.00077 3.04968 D32 -1.11684 0.00000 0.00009 -0.00147 -0.00138 -1.11822 D33 3.05477 0.00000 0.00008 -0.00097 -0.00088 3.05389 D34 -1.10348 0.00000 0.00009 -0.00090 -0.00081 -1.10430 D35 1.01241 0.00000 0.00008 -0.00150 -0.00142 1.01099 D36 -1.13304 0.00000 0.00009 -0.00106 -0.00097 -1.13401 D37 0.99189 0.00000 0.00009 -0.00099 -0.00090 0.99099 D38 3.10779 0.00000 0.00009 -0.00160 -0.00151 3.10628 D39 -1.02877 0.00000 -0.00006 -0.00032 -0.00038 -1.02915 D40 1.10305 0.00000 -0.00003 -0.00052 -0.00055 1.10250 D41 -3.11757 0.00000 -0.00003 -0.00037 -0.00040 -3.11796 D42 3.13699 0.00000 -0.00005 -0.00067 -0.00072 3.13627 D43 -1.01437 0.00000 -0.00001 -0.00088 -0.00089 -1.01526 D44 1.04819 0.00000 -0.00001 -0.00072 -0.00074 1.04745 D45 1.03329 0.00000 -0.00005 -0.00054 -0.00058 1.03270 D46 -3.11808 0.00000 -0.00001 -0.00074 -0.00076 -3.11883 D47 -1.05551 0.00000 -0.00001 -0.00059 -0.00060 -1.05611 D48 -0.03568 0.00000 0.00001 0.00008 0.00009 -0.03559 D49 -3.14107 0.00000 0.00002 -0.00034 -0.00032 -3.14139 D50 2.03799 0.00000 -0.00001 0.00058 0.00057 2.03856 D51 -1.06740 0.00000 0.00000 0.00016 0.00016 -1.06724 D52 -2.13559 0.00000 -0.00001 0.00058 0.00056 -2.13503 D53 1.04220 0.00000 0.00000 0.00015 0.00015 1.04236 D54 1.00220 0.00000 0.00002 0.00011 0.00013 1.00233 D55 3.10026 0.00000 0.00002 0.00013 0.00014 3.10040 D56 -1.08981 0.00000 0.00002 -0.00006 -0.00004 -1.08985 D57 -1.13639 0.00000 -0.00002 0.00025 0.00023 -1.13616 D58 0.96166 0.00000 -0.00002 0.00026 0.00024 0.96191 D59 3.05478 0.00000 -0.00002 0.00008 0.00006 3.05484 D60 3.07979 0.00000 -0.00002 0.00007 0.00005 3.07984 D61 -1.10534 0.00000 -0.00002 0.00009 0.00007 -1.10527 D62 0.98778 0.00000 -0.00002 -0.00010 -0.00012 0.98766 D63 2.36328 0.00000 0.00004 0.00053 0.00057 2.36385 D64 -0.79128 0.00000 0.00002 0.00019 0.00022 -0.79106 D65 -1.77248 0.00000 0.00007 0.00034 0.00041 -1.77207 D66 1.35614 0.00000 0.00005 0.00001 0.00006 1.35620 D67 0.30341 0.00000 0.00005 0.00049 0.00055 0.30396 D68 -2.85115 0.00000 0.00004 0.00016 0.00020 -2.85095 D69 -0.01445 0.00000 0.00004 0.00012 0.00016 -0.01429 D70 3.13973 0.00000 0.00003 0.00041 0.00044 3.14016 D71 3.10199 0.00000 0.00001 -0.00058 -0.00057 3.10142 D72 -0.02702 0.00000 0.00000 -0.00029 -0.00029 -0.02731 D73 2.82943 0.00000 -0.00008 0.00120 0.00113 2.83056 D74 -0.31142 0.00000 -0.00010 0.00141 0.00131 -0.31011 D75 -0.32532 0.00000 -0.00006 0.00090 0.00084 -0.32448 D76 2.81701 0.00000 -0.00009 0.00111 0.00102 2.81804 D77 3.12945 0.00000 -0.00002 0.00028 0.00027 3.12972 D78 -0.03279 0.00000 0.00001 0.00054 0.00055 -0.03224 D79 -0.01287 0.00000 0.00001 0.00007 0.00009 -0.01279 D80 3.10807 0.00000 0.00004 0.00033 0.00037 3.10844 D81 -3.13305 0.00000 0.00003 -0.00055 -0.00052 -3.13357 D82 0.00337 0.00000 0.00001 -0.00043 -0.00042 0.00295 D83 0.00926 0.00000 0.00001 -0.00035 -0.00034 0.00892 D84 -3.13750 0.00000 -0.00002 -0.00022 -0.00024 -3.13774 D85 0.00730 0.00000 -0.00003 0.00024 0.00021 0.00751 D86 3.13867 0.00000 0.00002 0.00007 0.00009 3.13876 D87 -3.11390 0.00000 -0.00005 -0.00001 -0.00007 -3.11396 D88 0.01748 0.00000 -0.00001 -0.00018 -0.00019 0.01729 D89 3.14008 0.00000 0.00007 0.00010 0.00017 3.14025 D90 0.00201 0.00000 0.00002 -0.00028 -0.00026 0.00175 D91 0.00865 0.00000 0.00003 0.00026 0.00029 0.00895 D92 -3.12942 0.00000 -0.00002 -0.00011 -0.00014 -3.12956 D93 3.13956 0.00000 -0.00006 -0.00037 -0.00042 3.13913 D94 0.00020 0.00000 -0.00004 0.00024 0.00019 0.00040 D95 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D96 3.13827 0.00000 0.00001 0.00061 0.00062 3.13890 D97 -0.00015 0.00000 -0.00001 0.00031 0.00030 0.00015 D98 -3.13654 0.00000 0.00001 0.00018 0.00019 -3.13635 D99 3.13920 0.00000 -0.00002 -0.00030 -0.00032 3.13887 D100 0.00280 0.00000 0.00000 -0.00043 -0.00043 0.00238 D101 -3.10667 0.00000 0.00005 -0.00039 -0.00035 -3.10701 D102 0.02490 0.00000 0.00003 -0.00039 -0.00036 0.02454 D103 0.00066 0.00000 0.00003 0.00001 0.00004 0.00070 D104 3.13223 0.00000 0.00002 0.00001 0.00003 3.13225 D105 -0.02618 0.00000 -0.00001 0.00082 0.00081 -0.02537 D106 3.10464 0.00000 -0.00005 0.00034 0.00029 3.10493 D107 -3.13261 0.00000 0.00001 0.00040 0.00041 -3.13220 D108 -0.00179 0.00000 -0.00004 -0.00007 -0.00011 -0.00190 D109 3.14069 0.00000 -0.00002 -0.00011 -0.00014 3.14056 D110 0.00093 0.00000 0.00000 0.00018 0.00018 0.00111 D111 0.00922 0.00000 -0.00001 -0.00012 -0.00012 0.00909 D112 -3.13054 0.00000 0.00001 0.00018 0.00019 -3.13035 D113 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D114 -0.00109 0.00000 0.00002 0.00010 0.00011 -0.00097 D115 -0.00144 0.00000 -0.00002 -0.00029 -0.00032 -0.00175 D116 3.13867 0.00000 -0.00001 -0.00020 -0.00021 3.13846 D117 0.00033 0.00000 0.00002 0.00022 0.00024 0.00056 D118 3.14133 0.00000 0.00001 -0.00002 -0.00001 3.14131 D119 -3.13976 0.00000 0.00000 0.00012 0.00012 -3.13964 D120 0.00124 0.00000 -0.00001 -0.00012 -0.00013 0.00111 D121 3.13233 0.00000 -0.00003 -0.00051 -0.00054 3.13179 D122 0.00130 0.00000 0.00001 -0.00004 -0.00003 0.00128 D123 -0.00868 0.00000 -0.00002 -0.00027 -0.00030 -0.00898 D124 -3.13971 0.00000 0.00002 0.00019 0.00022 -3.13949 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.007018 0.000006 NO RMS Displacement 0.001611 0.000004 NO Predicted change in Energy=-6.707513D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988682 7.924481 6.666496 2 9 0 -2.031787 10.800611 2.838001 3 9 0 2.386159 9.507999 -0.022562 4 8 0 1.075837 8.399426 4.443593 5 7 0 1.120842 11.154320 5.093574 6 7 0 2.124729 10.891778 5.959912 7 7 0 2.742097 12.498090 4.490856 8 7 0 -0.505080 7.358140 6.483582 9 7 0 3.780063 4.284753 11.993598 10 6 0 3.068715 11.721951 5.558174 11 6 0 1.510622 12.106727 4.225990 12 6 0 -0.107298 10.394147 5.135058 13 6 0 -0.065864 9.168900 4.180421 14 6 0 -1.360298 8.309772 4.363013 15 6 0 -1.357179 7.092080 3.428026 16 6 0 -1.491036 7.853465 5.792463 17 6 0 -2.205625 7.240313 8.035195 18 6 0 -0.886629 7.012619 7.763396 19 6 0 2.993751 4.750691 11.280344 20 6 0 0.112817 6.438061 8.683052 21 6 0 -0.104886 6.414238 10.065357 22 6 0 0.834072 5.859532 10.920061 23 6 0 2.017047 5.325156 10.397738 24 6 0 2.250137 5.353473 9.018917 25 6 0 1.302115 5.906706 8.172279 26 6 0 0.048562 9.657468 2.739059 27 6 0 1.174163 9.343880 1.979592 28 6 0 1.291077 9.824701 0.685281 29 6 0 0.320975 10.620798 0.098730 30 6 0 -0.807476 10.940460 0.845310 31 6 0 -0.922341 10.457760 2.137373 32 1 0 4.025913 11.774373 6.056832 33 1 0 0.872159 12.477262 3.436815 34 1 0 0.944719 7.985925 5.313650 35 1 0 -2.220220 8.940450 4.125091 36 1 0 -2.753639 7.026793 8.940517 37 1 0 -1.006298 6.848686 10.483987 38 1 0 0.661255 5.846228 11.990079 39 1 0 3.168710 4.940947 8.617436 40 1 0 1.476861 5.926115 7.102969 41 1 0 1.955974 8.732874 2.410292 42 1 0 0.448970 10.980362 -0.914952 43 1 0 -1.598126 11.559442 0.438345 44 1 0 -0.942879 11.047962 4.881302 45 1 0 -0.225151 10.057828 6.165849 46 1 0 -0.469478 6.483104 3.610017 47 1 0 -2.246312 6.479566 3.596053 48 1 0 -1.351421 7.412594 2.383795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883149 0.000000 3 F 8.725821 5.419586 0.000000 4 O 4.656950 4.242751 4.784603 0.000000 5 N 5.458401 3.892529 5.521435 2.830890 0.000000 6 N 5.954081 5.199160 6.145990 3.100195 1.351762 7 N 7.648081 5.329477 5.425705 4.424669 2.190309 8 N 2.553914 5.241346 7.437141 2.783007 4.357377 9 N 9.351019 12.651441 13.176243 9.013654 10.093204 10 C 7.234723 5.853488 6.042523 4.031504 2.081410 11 C 6.609916 4.022575 5.056694 3.739047 1.345997 12 C 4.092301 3.024127 5.796864 2.420091 1.444960 13 C 4.033858 2.886075 4.877753 1.401723 2.486768 14 C 2.847125 2.996804 5.891092 2.439115 3.844636 15 C 3.720535 3.815289 5.635229 2.942805 5.041472 16 C 1.735488 4.207960 7.182245 2.950654 4.266849 17 C 1.718895 6.302124 9.547478 5.001113 5.919288 18 C 2.540336 6.318211 8.806771 4.098243 5.320863 19 C 8.194512 11.538228 12.278307 7.983284 9.098922 20 C 3.986883 7.602354 9.506856 4.769420 6.011952 21 C 4.706311 8.671095 10.841715 6.077771 6.977781 22 C 6.080318 9.896822 11.638783 6.960901 7.878132 23 C 6.762839 10.174640 11.234549 6.766747 7.931993 24 C 6.291994 9.284929 9.951228 5.620534 7.094608 25 C 4.974910 7.969926 9.016645 4.490874 6.086767 26 C 5.258598 2.375798 3.621223 2.354442 2.988995 27 C 6.427366 3.624506 2.346166 2.640637 3.602418 28 C 7.596190 4.077748 1.341845 4.025251 4.607593 29 C 7.833231 3.615443 2.349047 4.937828 5.086541 30 C 6.909413 2.342928 3.606169 4.790758 4.670320 31 C 5.585716 1.356207 4.063685 3.680775 3.660452 32 H 8.024831 6.928551 6.692106 4.764007 3.122783 33 H 6.787102 3.406264 4.803750 4.205215 2.134682 34 H 4.160001 4.786531 5.733203 0.972200 3.180909 35 H 2.842792 2.269869 6.224457 3.355315 4.123334 36 H 2.456066 7.211344 10.625945 6.063936 6.844491 37 H 4.434006 8.667781 11.356420 6.574681 7.219402 38 H 6.780981 10.749833 12.676254 7.977477 8.714864 39 H 7.114852 9.735641 9.804077 5.810522 7.430840 40 H 4.911725 7.366225 8.026825 3.653816 5.612357 41 H 6.574069 4.512283 2.589336 2.240567 3.709561 42 H 8.867594 4.502347 2.591701 5.980653 6.048476 43 H 7.344145 2.553867 4.505039 5.760017 5.406299 44 H 4.138643 2.328515 6.123877 3.358801 2.077334 45 H 3.526885 3.858786 6.739265 2.721953 2.040532 46 H 4.214976 4.655930 5.522706 2.599065 5.152701 47 H 3.473688 4.392277 6.612532 3.929486 5.952615 48 H 4.613478 3.485378 4.914345 3.332895 5.239800 6 7 8 9 10 6 N 0.000000 7 N 2.262633 0.000000 8 N 4.435845 6.397984 0.000000 9 N 9.099356 11.172619 7.626824 0.000000 10 C 1.319731 1.359500 5.715876 9.860660 0.000000 11 C 2.204476 1.319034 5.631062 11.254749 2.085766 12 C 2.431041 3.600086 3.345757 9.973758 3.468305 13 C 3.306598 4.366294 2.962484 9.984577 4.271049 14 C 4.621932 5.864128 2.476654 10.042407 5.717301 15 C 5.742111 6.867213 3.183282 10.375036 6.749946 16 C 4.725795 6.417642 1.301961 8.886747 5.984262 17 C 6.032575 8.042793 2.305046 7.760977 7.351148 18 C 5.231511 7.346262 1.379452 6.863955 6.533419 19 C 8.171605 10.304497 6.484561 1.159361 9.019274 20 C 5.594539 7.823782 2.462927 5.389356 6.813346 21 C 6.471029 8.728896 3.725616 4.831734 7.652337 22 C 7.182782 9.436402 4.870472 3.508743 8.252963 23 C 7.119914 9.320297 5.080824 2.595656 8.089893 24 C 6.328195 8.472952 4.247097 3.511633 7.294129 25 C 5.515632 7.685880 2.867805 4.834609 6.616002 26 C 4.025902 4.288713 4.428869 11.332990 4.618531 27 C 4.375216 4.325957 5.200860 11.518064 4.695828 28 C 5.445674 4.871844 6.552129 12.836047 5.523101 29 C 6.138438 5.355075 7.217593 13.913974 6.210326 30 C 5.895706 5.321248 6.686895 13.770558 6.151965 31 C 4.907628 4.809359 5.354557 12.544473 5.406346 32 H 2.098302 2.150403 6.341540 9.560337 1.080573 33 H 3.232447 2.146650 6.114327 12.198019 3.145714 34 H 3.202195 4.926174 1.965903 8.146138 4.304537 35 H 5.104198 6.116795 3.317815 10.935828 6.145186 36 H 6.900767 8.940788 3.346989 7.715526 8.208809 37 H 6.827676 9.048969 4.063742 5.635773 8.038536 38 H 7.997639 10.237945 5.828184 3.487862 9.038218 39 H 6.600357 8.620967 4.888035 3.493252 7.439832 40 H 5.136547 7.184345 2.522385 5.649519 6.205812 41 H 4.158021 4.373051 4.953622 10.721606 4.481287 42 H 7.076707 6.065038 8.292709 14.918380 7.022420 43 H 6.692767 6.011775 7.442485 14.675487 6.929536 44 H 3.255459 3.979242 4.046450 10.891829 4.123748 45 H 2.501963 4.191067 2.732697 9.128680 3.740070 46 H 5.629238 6.875329 3.004053 9.652761 6.615108 47 H 6.645408 7.868134 3.484480 10.566606 7.718940 48 H 6.080868 6.859946 4.186587 11.334189 6.941530 11 12 13 14 15 11 C 0.000000 12 C 2.525272 0.000000 13 C 3.334398 1.553796 0.000000 14 C 4.762124 2.551604 1.564289 0.000000 15 C 5.831614 3.921711 2.558667 1.535247 0.000000 16 C 5.436361 2.966813 2.521936 1.506199 2.487607 17 C 7.211277 4.770791 4.812204 3.917045 4.686986 18 C 6.649060 4.353189 4.261563 3.670092 4.361556 19 C 10.299264 8.901103 8.904533 8.914834 9.277478 20 C 7.345272 5.318583 5.269069 4.933164 5.495810 21 C 8.313393 6.336208 6.497858 6.138879 6.788363 22 C 9.181271 7.410477 7.562046 7.335790 7.902616 23 C 9.183499 7.609423 7.600521 7.532085 7.942564 24 C 8.314173 6.786034 6.582734 6.591843 6.877031 25 C 7.352341 5.598953 5.333685 5.231986 5.566407 26 C 3.216746 2.511534 1.526210 2.537399 3.005328 27 C 3.576707 3.564010 2.532179 3.629540 3.684597 28 C 4.218112 4.698961 3.806227 4.780221 4.690749 29 C 4.545055 5.059584 4.349466 5.133384 5.133446 30 C 4.261778 4.380713 3.848555 4.427230 4.667186 31 C 3.605651 3.107162 2.562959 3.123961 3.630795 32 H 3.128759 4.454001 5.201159 6.624482 7.603432 33 H 1.080615 2.860547 3.518252 4.817643 5.828397 34 H 4.299332 2.634040 1.924815 2.514297 3.106972 35 H 4.894351 2.756395 2.167142 1.092624 2.155739 36 H 8.137347 5.729199 5.871224 4.953885 5.686996 37 H 8.552450 6.479933 6.782532 6.302889 7.068871 38 H 10.009813 8.262297 8.518193 8.266067 8.884536 39 H 8.566357 7.252350 6.930019 7.068311 7.213947 40 H 6.817486 5.132791 4.630004 4.608541 4.785025 41 H 3.857198 3.800167 2.722370 3.871665 3.834706 42 H 5.368901 6.103746 5.432245 6.185662 6.102653 43 H 4.930526 5.063556 4.697410 5.100974 5.380853 44 H 2.751378 1.090900 2.188896 2.817898 4.234697 45 H 3.312695 1.090656 2.181167 2.755808 4.191995 46 H 5.993777 4.213454 2.775206 2.167321 1.091781 47 H 6.795316 4.718884 3.511176 2.173224 1.092687 48 H 5.798264 4.243460 2.822257 2.173088 1.092328 16 17 18 19 20 16 C 0.000000 17 C 2.432373 0.000000 18 C 2.226412 1.365822 0.000000 19 C 7.736754 6.615340 5.704611 0.000000 20 C 3.596000 2.537420 1.474712 4.230003 0.000000 21 C 4.717034 3.035962 2.503638 3.720905 1.399547 22 C 5.972784 4.412343 3.775573 2.454291 2.420561 23 C 6.317243 5.203884 4.268328 1.436298 2.793708 24 C 5.536817 4.937783 3.764093 2.455679 2.420181 25 C 4.153924 3.755202 2.486127 3.722643 1.399163 26 C 3.866272 6.242840 5.754457 10.281252 6.760159 27 C 4.884936 7.246950 6.567650 10.531489 7.382859 28 C 6.140784 8.539743 7.921485 11.870132 8.764814 29 C 6.584840 8.988819 8.557125 12.908539 9.551398 30 C 5.871210 8.206116 7.955760 12.714263 9.085633 31 C 4.523875 6.839816 6.597152 11.467359 7.750835 32 H 6.773488 7.956362 7.051223 8.813770 7.119380 33 H 5.702040 7.618628 7.188530 11.212582 8.035642 34 H 2.485902 4.229351 3.209738 7.089902 3.800107 35 H 2.119759 4.263753 4.328079 9.794755 5.699125 36 H 3.491103 1.079592 2.207156 6.609683 2.937594 37 H 4.822338 2.754694 2.728151 4.586519 2.159722 38 H 6.860889 5.079723 4.649867 2.672912 3.404039 39 H 6.178711 5.874485 4.633248 2.675422 3.403548 40 H 3.773661 4.019560 2.683791 4.597068 2.149271 41 H 4.908596 7.154451 6.300428 9.778168 6.928990 42 H 7.650525 10.056837 9.635380 13.928746 10.623897 43 H 6.512474 8.759912 8.650793 13.601227 9.855509 44 H 3.366823 5.102917 4.959196 9.803082 6.067865 45 H 2.569260 3.918561 3.501858 8.042704 4.421904 46 H 2.772101 4.813499 4.207727 8.592388 5.106543 47 H 2.698566 4.504039 4.415839 9.460211 5.607563 48 H 3.439895 5.718187 5.414437 10.252552 6.540210 21 22 23 24 25 21 C 0.000000 22 C 1.385590 0.000000 23 C 2.408149 1.399217 0.000000 24 C 2.786825 2.423981 1.398671 0.000000 25 C 2.412672 2.787758 2.408734 1.386222 0.000000 26 C 8.013534 9.053736 9.016609 7.925145 6.720080 27 C 8.694732 9.601475 9.366204 8.162914 7.083777 28 C 10.077986 10.985542 10.728689 9.505849 8.450203 29 C 10.826364 11.833601 11.704276 10.537368 9.400398 30 C 10.295124 11.402241 11.434966 10.362011 9.136384 31 C 8.937071 10.067983 10.159590 9.136411 7.879110 32 H 7.865293 8.296034 8.029409 7.290767 6.806152 33 H 9.036174 9.989733 10.045788 9.154620 8.110591 34 H 5.113765 5.997135 5.837597 4.728946 3.552836 35 H 6.792875 8.061785 8.388736 7.536580 6.163617 36 H 2.942172 4.260605 5.270532 5.276734 4.277139 37 H 1.084684 2.134373 3.386621 3.871235 3.400013 38 H 2.148060 1.083966 2.155281 3.405166 3.871687 39 H 3.870852 3.405350 2.154859 1.084039 2.148263 40 H 3.393513 3.871408 3.392412 2.143999 1.083668 41 H 8.259736 9.051570 8.684214 7.428379 6.450988 42 H 11.904766 12.901114 12.744301 11.558021 10.442586 43 H 11.017362 12.176655 12.293304 11.267183 10.008924 44 H 7.003432 8.157449 8.481907 7.729322 6.504078 45 H 5.338199 6.430409 6.733092 6.033076 4.856965 46 H 6.465995 7.451499 7.320985 6.158618 4.927983 47 H 6.814827 7.969585 8.109982 7.133975 5.819050 48 H 7.845824 8.947414 8.940205 7.825347 6.543355 26 27 28 29 30 26 C 0.000000 27 C 1.393594 0.000000 28 C 2.406203 1.385676 0.000000 29 C 2.823748 2.428187 1.385248 0.000000 30 C 2.442366 2.786136 2.382111 1.390312 0.000000 31 C 1.394685 2.379275 2.721866 2.393425 1.384059 32 H 5.595376 5.537478 6.335149 7.110294 7.156607 33 H 3.019341 3.468832 3.844804 3.859155 3.449468 34 H 3.197760 3.607302 4.992280 5.875968 5.636091 35 H 2.753647 4.035809 4.994337 5.049042 4.093024 36 H 7.295948 8.321718 9.609211 10.027329 9.199821 37 H 8.305774 9.127164 10.495200 11.128524 10.473119 38 H 10.024087 10.616331 12.000974 12.818600 12.341566 39 H 8.156973 8.211273 9.502402 10.627261 10.592930 40 H 5.916650 6.166177 7.511339 8.510904 8.337874 41 H 2.145036 1.081692 2.147053 3.403057 3.867720 42 H 3.906684 3.403288 2.146030 1.083153 2.163048 43 H 3.409160 3.869075 3.379023 2.163178 1.083461 44 H 2.739641 3.975636 4.908515 4.965158 4.039693 45 H 3.460939 4.471303 5.691215 6.117608 5.424599 46 H 3.332194 3.680201 4.777018 5.484019 5.256032 47 H 4.012474 4.745196 5.672358 5.997670 5.434742 48 H 2.669386 3.204968 3.960557 4.279136 3.886985 31 32 33 34 35 31 C 0.000000 32 H 6.448321 0.000000 33 H 2.997860 4.159893 0.000000 34 H 4.436734 4.939475 4.868253 0.000000 35 H 2.817400 7.125794 4.748218 3.512923 0.000000 36 H 7.836323 8.764558 8.552471 5.268012 5.209122 37 H 9.093867 8.317767 9.212605 5.642000 6.803282 38 H 10.993171 9.036993 10.824667 7.016649 8.929454 39 H 9.442624 7.347599 9.429159 5.013286 8.075752 40 H 7.137865 6.464843 7.531526 2.779866 5.623378 41 H 3.366661 5.180021 4.030986 3.163867 4.519316 42 H 3.386783 7.875961 4.621437 6.928774 6.057050 43 H 2.134733 7.952573 3.991932 6.557796 4.564890 44 H 2.806761 5.157368 2.724666 3.622985 2.577802 45 H 4.107875 4.585844 3.808593 2.527374 3.064887 46 H 4.262822 7.361589 6.144911 2.675966 3.060874 47 H 4.439221 8.569203 6.761848 3.924530 2.517243 48 H 3.085105 7.837860 5.630633 3.766300 2.474119 36 37 38 39 40 36 H 0.000000 37 H 2.338208 0.000000 38 H 4.728114 2.460482 0.000000 39 H 6.287237 4.955217 4.299021 0.000000 40 H 4.741856 4.295171 4.955344 2.475181 0.000000 41 H 8.230127 8.803963 10.088674 7.374150 5.488958 42 H 11.091334 12.211649 13.890437 11.607668 9.533575 43 H 9.703971 11.111094 13.083890 11.550963 9.252413 44 H 5.993820 7.002001 8.953547 8.255877 6.084757 45 H 4.824853 5.436459 7.241888 6.611433 4.565752 46 H 5.824708 6.904585 8.479954 6.378786 4.037226 47 H 5.396307 7.008388 8.905882 7.543481 5.144588 48 H 6.716075 8.127128 9.939068 8.086959 5.699071 41 42 43 44 45 41 H 0.000000 42 H 4.287134 0.000000 43 H 4.950726 2.521378 0.000000 44 H 4.457451 5.961407 4.520048 0.000000 45 H 4.540596 7.172396 6.078175 1.773573 0.000000 46 H 3.519037 6.445481 6.091187 4.762164 4.401208 47 H 4.913516 6.918879 6.016346 4.921488 4.846948 48 H 3.561279 5.181903 4.587155 4.429486 4.750756 46 47 48 46 H 0.000000 47 H 1.776892 0.000000 48 H 1.773526 1.772270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2328783 0.0729531 0.0654570 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6160867908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5736382908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.001471 -0.000366 0.000432 Rot= 1.000000 0.000010 -0.000030 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 5.55D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2062 78. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3046 2475. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534138 A.U. after 8 cycles NFock= 8 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 -0.000021485 0.000067215 -0.000067260 2 9 -0.000024685 -0.000002244 -0.000041490 3 9 -0.000019906 0.000004779 0.000000821 4 8 0.000007591 0.000064379 0.000009059 5 7 -0.000062471 -0.000072007 0.000088468 6 7 0.000103904 -0.000044043 0.000023953 7 7 0.000031860 -0.000036041 0.000017677 8 7 -0.000123018 0.000109578 -0.000036641 9 7 0.000003595 0.000027289 0.000007938 10 6 -0.000021315 0.000033162 0.000011329 11 6 0.000022563 0.000123821 -0.000064432 12 6 -0.000045944 -0.000079916 0.000005718 13 6 -0.000045734 -0.000000259 -0.000063623 14 6 -0.000000804 0.000048498 0.000105038 15 6 -0.000081646 -0.000046452 -0.000038304 16 6 0.000009842 -0.000058426 0.000110097 17 6 -0.000030078 -0.000014246 -0.000055843 18 6 0.000104991 -0.000056658 -0.000048444 19 6 -0.000094229 0.000004587 -0.000099356 20 6 0.000050590 0.000006053 -0.000027856 21 6 0.000025854 -0.000035641 0.000024419 22 6 0.000045699 0.000007276 -0.000022661 23 6 0.000031227 -0.000015623 0.000023235 24 6 -0.000060678 -0.000030401 0.000052404 25 6 0.000043780 -0.000002583 -0.000010757 26 6 0.000106101 0.000010008 -0.000042736 27 6 -0.000048847 0.000009404 0.000029628 28 6 0.000042704 -0.000022928 0.000088806 29 6 0.000003128 -0.000013429 -0.000052054 30 6 -0.000029517 0.000020403 0.000032141 31 6 0.000049884 0.000023203 0.000036503 32 1 -0.000049983 0.000003078 -0.000033135 33 1 0.000012907 -0.000002555 -0.000027598 34 1 0.000053536 -0.000031700 0.000000936 35 1 0.000007826 -0.000031843 0.000023282 36 1 -0.000022209 0.000004632 0.000041246 37 1 0.000012844 0.000001089 0.000021186 38 1 0.000001487 -0.000005945 0.000010697 39 1 -0.000001624 0.000022740 0.000009893 40 1 -0.000002526 -0.000002312 0.000057328 41 1 -0.000032251 0.000016675 -0.000009150 42 1 0.000002379 0.000004595 -0.000016117 43 1 -0.000012832 0.000015430 -0.000015172 44 1 -0.000000229 -0.000003981 0.000001902 45 1 0.000023815 0.000005392 -0.000033655 46 1 -0.000002174 0.000011234 0.000000125 47 1 0.000039946 0.000003330 -0.000031404 48 1 -0.000003872 -0.000038617 0.000003865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123821 RMS 0.000043719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000138649 RMS 0.000033544 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= 6.45D-07 DEPred=-6.71D-09 R=-9.62D+01 Trust test=-9.62D+01 RLast= 6.05D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00190 0.00247 0.00302 0.00383 0.00426 Eigenvalues --- 0.00691 0.00763 0.00857 0.01279 0.01433 Eigenvalues --- 0.01505 0.01651 0.01724 0.01854 0.01965 Eigenvalues --- 0.02012 0.02077 0.02091 0.02122 0.02160 Eigenvalues --- 0.02181 0.02197 0.02214 0.02230 0.02248 Eigenvalues --- 0.02264 0.02307 0.02484 0.02585 0.02711 Eigenvalues --- 0.02905 0.03176 0.03458 0.04273 0.04581 Eigenvalues --- 0.04922 0.05013 0.05159 0.05450 0.05565 Eigenvalues --- 0.05606 0.05749 0.06095 0.06712 0.06818 Eigenvalues --- 0.07363 0.08081 0.08460 0.08893 0.10945 Eigenvalues --- 0.11691 0.12833 0.13326 0.13868 0.14622 Eigenvalues --- 0.14859 0.15150 0.15361 0.15534 0.15609 Eigenvalues --- 0.15729 0.15862 0.16005 0.16095 0.16548 Eigenvalues --- 0.16875 0.17572 0.18234 0.19243 0.19997 Eigenvalues --- 0.20151 0.20978 0.21142 0.21677 0.21963 Eigenvalues --- 0.22319 0.22600 0.23068 0.23530 0.23925 Eigenvalues --- 0.24246 0.24670 0.25008 0.25975 0.26757 Eigenvalues --- 0.27670 0.28285 0.29537 0.30474 0.31024 Eigenvalues --- 0.31503 0.31974 0.32619 0.33478 0.34202 Eigenvalues --- 0.34432 0.34565 0.34764 0.34836 0.35193 Eigenvalues --- 0.35349 0.35510 0.35550 0.35599 0.35656 Eigenvalues --- 0.35910 0.36266 0.36410 0.36770 0.37032 Eigenvalues --- 0.37363 0.38219 0.39024 0.40117 0.41390 Eigenvalues --- 0.41574 0.42393 0.43092 0.43305 0.44421 Eigenvalues --- 0.45471 0.46217 0.46960 0.47470 0.47533 Eigenvalues --- 0.48263 0.48624 0.49479 0.49626 0.50277 Eigenvalues --- 0.51125 0.51388 0.53513 0.55410 0.59326 Eigenvalues --- 0.62456 0.67067 1.27515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 159 158 157 156 155 RFO step: Lambda=-5.46951940D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00610 0.67526 0.01443 0.29569 0.00853 Iteration 1 RMS(Cart)= 0.00164777 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27960 -0.00004 -0.00013 -0.00001 -0.00015 3.27945 R2 3.24824 0.00005 0.00018 0.00000 0.00018 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53572 -0.00002 -0.00003 0.00000 -0.00002 2.53570 R5 2.64887 0.00003 0.00008 0.00000 0.00008 2.64895 R6 1.83719 0.00001 -0.00006 0.00001 -0.00005 1.83714 R7 2.55446 0.00006 0.00018 0.00000 0.00018 2.55464 R8 2.54357 0.00014 0.00031 0.00001 0.00031 2.54388 R9 2.73058 0.00003 0.00010 0.00001 0.00011 2.73069 R10 2.49393 -0.00001 -0.00006 0.00000 -0.00005 2.49388 R11 2.56908 -0.00003 -0.00008 -0.00001 -0.00009 2.56899 R12 2.49261 -0.00001 -0.00004 0.00000 -0.00005 2.49257 R13 2.46035 -0.00010 -0.00020 0.00000 -0.00021 2.46014 R14 2.60679 -0.00003 -0.00005 -0.00001 -0.00006 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04199 -0.00006 -0.00015 0.00000 -0.00015 2.04184 R17 2.04207 0.00001 0.00003 0.00000 0.00003 2.04210 R18 2.93625 -0.00007 -0.00018 0.00000 -0.00018 2.93607 R19 2.06150 0.00000 0.00002 0.00000 0.00002 2.06152 R20 2.06104 -0.00004 -0.00011 0.00000 -0.00011 2.06093 R21 2.95608 0.00007 0.00006 -0.00001 0.00005 2.95613 R22 2.88412 0.00001 0.00001 0.00000 0.00001 2.88413 R23 2.90120 0.00010 0.00026 0.00001 0.00027 2.90146 R24 2.84630 -0.00001 -0.00002 -0.00001 -0.00003 2.84628 R25 2.06476 -0.00003 -0.00007 0.00000 -0.00007 2.06469 R26 2.06317 -0.00001 0.00000 0.00000 0.00000 2.06316 R27 2.06488 -0.00004 -0.00012 0.00000 -0.00012 2.06476 R28 2.06420 -0.00002 -0.00003 0.00000 -0.00003 2.06417 R29 2.58103 0.00009 0.00018 0.00000 0.00019 2.58122 R30 2.04013 0.00005 0.00012 0.00000 0.00013 2.04026 R31 2.78680 0.00008 0.00014 -0.00001 0.00013 2.78693 R32 2.71421 -0.00013 -0.00035 0.00002 -0.00033 2.71388 R33 2.64476 0.00005 0.00011 0.00000 0.00011 2.64487 R34 2.64403 -0.00001 -0.00003 -0.00001 -0.00004 2.64400 R35 2.61839 -0.00003 -0.00005 0.00000 -0.00005 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64414 -0.00008 -0.00013 0.00001 -0.00012 2.64401 R38 2.04840 0.00001 0.00002 0.00000 0.00003 2.04843 R39 2.64311 -0.00008 -0.00018 0.00001 -0.00017 2.64293 R40 2.61958 -0.00004 -0.00007 0.00000 -0.00007 2.61951 R41 2.04854 -0.00001 -0.00003 0.00000 -0.00003 2.04850 R42 2.04783 -0.00006 -0.00014 0.00000 -0.00014 2.04769 R43 2.63351 -0.00010 -0.00019 0.00000 -0.00020 2.63332 R44 2.63557 0.00003 0.00000 0.00000 0.00000 2.63557 R45 2.61855 -0.00005 -0.00012 0.00000 -0.00012 2.61843 R46 2.04410 -0.00004 -0.00011 0.00000 -0.00011 2.04399 R47 2.61774 0.00003 0.00007 0.00000 0.00007 2.61781 R48 2.62731 0.00004 0.00009 0.00000 0.00010 2.62741 R49 2.04686 0.00002 0.00004 0.00000 0.00004 2.04690 R50 2.61549 0.00002 0.00005 0.00000 0.00005 2.61554 R51 2.04744 0.00002 0.00006 0.00000 0.00006 2.04750 A1 1.56240 -0.00005 -0.00016 0.00000 -0.00016 1.56224 A2 1.86675 0.00011 0.00049 -0.00001 0.00048 1.86723 A3 1.91290 -0.00003 -0.00008 0.00000 -0.00009 1.91281 A4 2.10672 0.00003 0.00007 0.00003 0.00009 2.10681 A5 2.26125 0.00000 0.00002 -0.00002 0.00000 2.26125 A6 1.78640 -0.00002 -0.00004 0.00000 -0.00004 1.78636 A7 1.78499 0.00002 0.00004 0.00000 0.00004 1.78503 A8 1.95878 0.00004 0.00008 0.00000 0.00008 1.95885 A9 2.01115 0.00005 0.00013 0.00000 0.00013 2.01128 A10 2.12194 -0.00002 0.00001 0.00000 0.00001 2.12195 A11 2.15007 -0.00004 -0.00014 0.00000 -0.00014 2.14994 A12 1.92930 -0.00002 -0.00005 0.00000 -0.00004 1.92926 A13 2.14392 0.00003 0.00013 0.00000 0.00012 2.14404 A14 2.20996 0.00000 -0.00008 0.00000 -0.00008 2.20988 A15 1.95470 0.00000 0.00013 0.00001 0.00014 1.95484 A16 1.90609 0.00000 -0.00006 -0.00001 -0.00006 1.90602 A17 1.85584 -0.00001 -0.00013 0.00000 -0.00013 1.85571 A18 1.92849 0.00000 0.00004 0.00000 0.00004 1.92854 A19 1.91813 -0.00001 -0.00010 -0.00001 -0.00011 1.91802 A20 1.89852 0.00001 0.00010 0.00001 0.00011 1.89863 A21 1.91691 0.00000 -0.00023 -0.00002 -0.00025 1.91665 A22 1.92899 0.00005 0.00021 0.00002 0.00023 1.92922 A23 1.86709 -0.00007 -0.00029 0.00001 -0.00028 1.86681 A24 1.91697 -0.00008 -0.00029 0.00000 -0.00030 1.91667 A25 1.90689 0.00001 -0.00010 0.00001 -0.00009 1.90680 A26 1.92633 0.00009 0.00070 -0.00001 0.00068 1.92701 A27 1.94211 0.00003 0.00007 0.00001 0.00008 1.94219 A28 1.92729 -0.00003 -0.00002 0.00001 0.00000 1.92728 A29 1.88475 0.00001 0.00007 -0.00001 0.00005 1.88481 A30 1.91545 0.00002 0.00011 0.00000 0.00011 1.91556 A31 1.90372 -0.00001 -0.00010 0.00000 -0.00010 1.90362 A32 1.88937 -0.00002 -0.00015 0.00000 -0.00015 1.88922 A33 1.92042 -0.00003 -0.00020 -0.00001 -0.00021 1.92021 A34 1.92763 0.00004 0.00030 0.00001 0.00031 1.92793 A35 1.92781 0.00005 0.00022 0.00000 0.00023 1.92804 A36 1.90002 -0.00001 -0.00006 0.00000 -0.00006 1.89996 A37 1.89519 -0.00002 -0.00014 0.00000 -0.00015 1.89504 A38 1.89207 -0.00004 -0.00013 0.00000 -0.00012 1.89194 A39 1.98420 0.00006 0.00019 0.00001 0.00019 1.98440 A40 2.14179 -0.00003 -0.00009 0.00000 -0.00008 2.14171 A41 2.15712 -0.00003 -0.00010 -0.00001 -0.00011 2.15702 A42 1.92606 0.00003 0.00009 0.00000 0.00009 1.92615 A43 2.11205 -0.00002 -0.00003 -0.00001 -0.00004 2.11201 A44 2.24479 -0.00001 -0.00005 0.00001 -0.00003 2.24476 A45 1.99323 -0.00008 -0.00020 0.00000 -0.00020 1.99303 A46 2.08140 0.00007 0.00023 0.00001 0.00024 2.08164 A47 2.20848 0.00001 -0.00003 -0.00001 -0.00004 2.20844 A48 2.11431 0.00000 -0.00002 -0.00001 -0.00002 2.11428 A49 2.09021 0.00004 0.00013 0.00000 0.00014 2.09035 A50 2.07866 -0.00005 -0.00012 0.00000 -0.00011 2.07855 A51 2.10674 0.00002 0.00007 0.00000 0.00007 2.10682 A52 2.09861 0.00002 0.00009 0.00000 0.00010 2.09870 A53 2.07766 -0.00003 -0.00017 -0.00001 -0.00017 2.07748 A54 2.08927 -0.00001 -0.00004 0.00000 -0.00005 2.08923 A55 2.10109 0.00001 0.00003 0.00001 0.00004 2.10113 A56 2.09278 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09241 -0.00001 -0.00001 0.00000 -0.00001 2.09240 A58 2.09503 -0.00001 0.00000 0.00000 0.00000 2.09504 A59 2.09574 0.00002 0.00001 0.00000 0.00001 2.09575 A60 2.09001 0.00003 0.00010 0.00000 0.00010 2.09011 A61 2.09279 -0.00002 -0.00006 0.00000 -0.00006 2.09273 A62 2.10039 -0.00001 -0.00004 0.00000 -0.00003 2.10035 A63 2.10588 0.00000 -0.00002 0.00000 -0.00002 2.10586 A64 2.08344 0.00001 0.00004 0.00001 0.00004 2.08349 A65 2.09385 -0.00001 -0.00001 -0.00001 -0.00002 2.09383 A66 2.09809 -0.00012 -0.00022 0.00000 -0.00021 2.09788 A67 2.13996 0.00011 0.00020 0.00000 0.00020 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09336 0.00003 0.00007 0.00000 0.00006 2.09343 A70 2.08735 -0.00002 -0.00005 0.00000 -0.00005 2.08730 A71 2.10243 -0.00001 -0.00002 0.00000 -0.00002 2.10241 A72 2.07110 0.00000 0.00003 0.00000 0.00004 2.07114 A73 2.07579 -0.00002 -0.00007 0.00000 -0.00007 2.07571 A74 2.13629 0.00001 0.00004 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0.00043 -0.00001 0.00043 -0.00733 D27 -3.13711 0.00001 0.00012 0.00002 0.00014 -3.13697 D28 0.01442 -0.00001 -0.00018 -0.00002 -0.00021 0.01421 D29 -3.13902 0.00000 0.00008 -0.00002 0.00006 -3.13896 D30 0.92468 -0.00003 0.00083 0.00008 0.00091 0.92559 D31 3.04968 -0.00002 0.00075 0.00009 0.00084 3.05053 D32 -1.11822 0.00005 0.00137 0.00008 0.00144 -1.11677 D33 3.05389 -0.00003 0.00088 0.00008 0.00096 3.05485 D34 -1.10430 -0.00002 0.00080 0.00009 0.00089 -1.10341 D35 1.01099 0.00005 0.00142 0.00007 0.00149 1.01248 D36 -1.13401 -0.00002 0.00097 0.00008 0.00105 -1.13296 D37 0.99099 -0.00001 0.00090 0.00009 0.00099 0.99198 D38 3.10628 0.00006 0.00151 0.00008 0.00159 3.10786 D39 -1.02915 0.00000 0.00035 -0.00004 0.00030 -1.02884 D40 1.10250 0.00002 0.00053 -0.00003 0.00049 1.10300 D41 -3.11796 -0.00001 0.00038 -0.00003 0.00034 -3.11762 D42 3.13627 0.00002 0.00069 -0.00002 0.00067 3.13694 D43 -1.01526 0.00004 0.00087 -0.00002 0.00085 -1.01441 D44 1.04745 0.00001 0.00072 -0.00002 0.00071 1.04816 D45 1.03270 0.00000 0.00056 -0.00003 0.00053 1.03323 D46 -3.11883 0.00002 0.00074 -0.00002 0.00072 -3.11811 D47 -1.05611 -0.00001 0.00059 -0.00002 0.00057 -1.05554 D48 -0.03559 0.00003 -0.00010 0.00002 -0.00008 -0.03567 D49 -3.14139 0.00004 0.00033 0.00001 0.00034 -3.14105 D50 2.03856 0.00000 -0.00059 0.00001 -0.00058 2.03798 D51 -1.06724 0.00000 -0.00016 0.00000 -0.00017 -1.06741 D52 -2.13503 -0.00003 -0.00058 0.00000 -0.00058 -2.13561 D53 1.04236 -0.00003 -0.00015 -0.00001 -0.00016 1.04219 D54 1.00233 -0.00001 -0.00010 -0.00004 -0.00014 1.00219 D55 3.10040 -0.00001 -0.00011 -0.00004 -0.00015 3.10025 D56 -1.08985 0.00000 0.00007 -0.00003 0.00003 -1.08982 D57 -1.13616 -0.00001 -0.00020 -0.00005 -0.00026 -1.13642 D58 0.96191 -0.00001 -0.00022 -0.00006 -0.00028 0.96163 D59 3.05484 0.00000 -0.00004 -0.00005 -0.00009 3.05475 D60 3.07984 0.00001 -0.00003 -0.00005 -0.00008 3.07976 D61 -1.10527 0.00001 -0.00005 -0.00005 -0.00010 -1.10537 D62 0.98766 0.00002 0.00013 -0.00004 0.00009 0.98775 D63 2.36385 -0.00002 -0.00056 0.00001 -0.00055 2.36330 D64 -0.79106 0.00000 -0.00022 -0.00001 -0.00024 -0.79130 D65 -1.77207 0.00001 -0.00041 0.00002 -0.00038 -1.77245 D66 1.35620 0.00002 -0.00007 0.00000 -0.00007 1.35613 D67 0.30396 -0.00001 -0.00055 0.00002 -0.00053 0.30343 D68 -2.85095 0.00001 -0.00021 0.00000 -0.00021 -2.85116 D69 -0.01429 -0.00001 -0.00015 0.00004 -0.00011 -0.01440 D70 3.14016 -0.00002 -0.00044 0.00004 -0.00040 3.13976 D71 3.10142 0.00001 0.00058 0.00001 0.00059 3.10201 D72 -0.02731 0.00000 0.00029 0.00001 0.00030 -0.02701 D73 2.83056 -0.00001 -0.00112 -0.00003 -0.00114 2.82942 D74 -0.31011 -0.00001 -0.00131 -0.00005 -0.00135 -0.31146 D75 -0.32448 0.00000 -0.00082 -0.00002 -0.00084 -0.32532 D76 2.81804 0.00000 -0.00101 -0.00004 -0.00105 2.81699 D77 3.12972 0.00000 -0.00026 -0.00002 -0.00028 3.12944 D78 -0.03224 -0.00001 -0.00054 -0.00001 -0.00055 -0.03278 D79 -0.01279 0.00000 -0.00008 0.00000 -0.00008 -0.01287 D80 3.10844 -0.00001 -0.00035 0.00001 -0.00034 3.10810 D81 -3.13357 0.00001 0.00052 0.00003 0.00054 -3.13303 D82 0.00295 0.00001 0.00042 0.00001 0.00043 0.00338 D83 0.00892 0.00001 0.00033 0.00001 0.00034 0.00926 D84 -3.13774 0.00000 0.00023 -0.00001 0.00022 -3.13751 D85 0.00751 -0.00001 -0.00022 -0.00001 -0.00022 0.00728 D86 3.13876 0.00000 -0.00008 0.00001 -0.00007 3.13869 D87 -3.11396 0.00000 0.00005 -0.00002 0.00003 -3.11393 D88 0.01729 0.00000 0.00019 0.00000 0.00019 0.01748 D89 3.14025 0.00000 -0.00018 0.00003 -0.00014 3.14010 D90 0.00175 0.00001 0.00026 0.00001 0.00027 0.00201 D91 0.00895 -0.00001 -0.00031 0.00001 -0.00030 0.00865 D92 -3.12956 0.00000 0.00012 -0.00001 0.00011 -3.12944 D93 3.13913 0.00001 0.00043 -0.00003 0.00041 3.13954 D94 0.00040 -0.00001 -0.00019 -0.00002 -0.00021 0.00019 D95 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13890 -0.00002 -0.00062 0.00000 -0.00062 3.13828 D97 0.00015 -0.00001 -0.00030 0.00000 -0.00030 -0.00015 D98 -3.13635 0.00000 -0.00020 0.00001 -0.00018 -3.13653 D99 3.13887 0.00001 0.00033 -0.00001 0.00032 3.13919 D100 0.00238 0.00001 0.00043 0.00000 0.00043 0.00281 D101 -3.10701 0.00000 0.00039 0.00000 0.00039 -3.10663 D102 0.02454 0.00000 0.00039 -0.00001 0.00039 0.02493 D103 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00069 D104 3.13225 0.00000 -0.00001 0.00001 0.00000 3.13225 D105 -0.02537 -0.00002 -0.00084 0.00002 -0.00083 -0.02620 D106 3.10493 0.00000 -0.00034 0.00000 -0.00035 3.10459 D107 -3.13220 -0.00001 -0.00042 0.00000 -0.00042 -3.13262 D108 -0.00190 0.00001 0.00008 -0.00001 0.00006 -0.00184 D109 3.14056 0.00001 0.00013 -0.00001 0.00012 3.14068 D110 0.00111 -0.00001 -0.00018 0.00000 -0.00018 0.00093 D111 0.00909 0.00000 0.00012 0.00000 0.00012 0.00921 D112 -3.13035 -0.00001 -0.00018 0.00000 -0.00018 -3.13053 D113 -3.14119 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D114 -0.00097 0.00000 -0.00012 0.00001 -0.00011 -0.00108 D115 -0.00175 0.00001 0.00030 -0.00001 0.00029 -0.00146 D116 3.13846 0.00001 0.00019 0.00000 0.00019 3.13865 D117 0.00056 -0.00001 -0.00023 0.00001 -0.00022 0.00034 D118 3.14131 0.00000 0.00001 0.00000 0.00002 3.14133 D119 -3.13964 0.00000 -0.00012 0.00000 -0.00012 -3.13976 D120 0.00111 0.00000 0.00013 -0.00001 0.00012 0.00123 D121 3.13179 0.00002 0.00054 -0.00001 0.00052 3.13231 D122 0.00128 0.00000 0.00005 0.00001 0.00005 0.00133 D123 -0.00898 0.00001 0.00030 -0.00001 0.00029 -0.00869 D124 -3.13949 -0.00001 -0.00019 0.00001 -0.00018 -3.13967 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.007451 0.000006 NO RMS Displacement 0.001648 0.000004 NO Predicted change in Energy=-6.458626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925159 6.666752 2 9 0 -2.032092 10.800163 2.837375 3 9 0 2.387634 9.510122 -0.021464 4 8 0 1.075914 8.398701 4.442612 5 7 0 1.120326 11.153821 5.092955 6 7 0 2.125773 10.890951 5.957534 7 7 0 2.739744 12.499682 4.489659 8 7 0 -0.505159 7.357802 6.483469 9 7 0 3.779322 4.284790 11.994625 10 6 0 3.068364 11.722561 5.555586 11 6 0 1.508224 12.107759 4.225952 12 6 0 -0.107262 10.392686 5.135209 13 6 0 -0.066059 9.168024 4.179966 14 6 0 -1.360498 8.308933 4.362932 15 6 0 -1.357678 7.090948 3.428095 16 6 0 -1.491115 7.853082 5.792522 17 6 0 -2.205363 7.240704 8.035376 18 6 0 -0.886387 7.012509 7.763406 19 6 0 2.993017 4.750016 11.280898 20 6 0 0.113073 6.438019 8.683199 21 6 0 -0.104028 6.415764 10.065685 22 6 0 0.834634 5.860878 10.920553 23 6 0 2.016613 5.324468 10.398236 24 6 0 2.249149 5.351223 9.019384 25 6 0 1.301619 5.904916 8.172552 26 6 0 0.048613 9.657477 2.738919 27 6 0 1.174548 9.344553 1.979864 28 6 0 1.292223 9.826357 0.686055 29 6 0 0.322372 10.622761 0.099412 30 6 0 -0.806475 10.941932 0.845699 31 6 0 -0.921984 10.458231 2.137358 32 1 0 4.026165 11.775214 6.052889 33 1 0 0.868683 12.478489 3.437720 34 1 0 0.945598 7.984826 5.312583 35 1 0 -2.220458 8.939510 4.125046 36 1 0 -2.753213 7.027913 8.941048 37 1 0 -1.004622 6.851801 10.484428 38 1 0 0.662290 5.848868 11.990678 39 1 0 3.167263 4.937609 8.618017 40 1 0 1.476125 5.923216 7.103260 41 1 0 1.956073 8.733250 2.410515 42 1 0 0.450901 10.982975 -0.913995 43 1 0 -1.596985 11.561110 0.438677 44 1 0 -0.943549 11.046110 4.882726 45 1 0 -0.223666 10.055670 6.165874 46 1 0 -0.469844 6.482163 3.610072 47 1 0 -2.246586 6.478270 3.596303 48 1 0 -1.352095 7.411016 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657312 4.243055 4.783706 0.000000 5 N 5.457435 3.892358 5.519520 2.831185 0.000000 6 N 5.954391 5.199180 6.141960 3.099759 1.351858 7 N 7.647146 5.328117 5.423254 4.425900 2.190393 8 N 2.553918 5.241695 7.437397 2.783587 4.357234 9 N 9.351044 12.652187 13.176771 9.014742 10.093904 10 C 7.234682 5.852703 6.038358 4.031949 2.081428 11 C 6.608497 4.021416 5.055850 3.740447 1.346164 12 C 4.090951 3.025070 5.796094 2.419829 1.445021 13 C 4.033548 2.886471 4.877464 1.401765 2.486855 14 C 2.846978 2.997430 5.891881 2.439367 3.844581 15 C 3.720808 3.816027 5.637306 2.943099 5.041746 16 C 1.735411 4.208425 7.182820 2.951203 4.266603 17 C 1.718989 6.302300 9.547698 5.001568 5.918660 18 C 2.540568 6.318603 8.806899 4.098759 5.320589 19 C 8.194541 11.539024 12.278781 7.984380 9.099798 20 C 3.987159 7.602874 9.506976 4.770106 6.011922 21 C 4.706510 8.671150 10.841310 6.078096 6.976838 22 C 6.080500 9.897092 11.638579 6.961500 7.877675 23 C 6.763046 10.175553 11.235102 6.767960 7.932887 24 C 6.292302 9.286399 9.952514 5.622316 7.096565 25 C 4.975338 7.971273 9.017696 4.492478 6.088333 26 C 5.258601 2.375871 3.621111 2.354237 2.988160 27 C 6.427489 3.624454 2.346125 2.639980 3.601073 28 C 7.596573 4.077689 1.341832 4.024514 4.605700 29 C 7.833832 3.615441 2.349017 4.937374 5.084705 30 C 6.909909 2.342864 3.606159 4.790532 4.668687 31 C 5.585909 1.356201 4.063618 3.680688 3.659294 32 H 8.025296 6.927679 6.686793 4.764223 3.122740 33 H 6.785085 3.404657 4.804620 4.206831 2.134917 34 H 4.161071 4.787423 5.732194 0.972175 3.181399 35 H 2.842371 2.270596 6.225243 3.355502 4.123210 36 H 2.456183 7.211429 10.626208 6.064421 6.843628 37 H 4.434247 8.667334 11.355520 6.574578 7.217393 38 H 6.781113 10.749790 12.675691 7.977846 8.713834 39 H 7.115222 9.737487 9.805933 5.812650 7.433526 40 H 4.912356 7.368173 8.028600 3.656123 5.614904 41 H 6.573996 4.512183 2.589265 2.239648 3.708520 42 H 8.868342 4.502383 2.591687 5.980164 6.046550 43 H 7.344753 2.553843 4.505050 5.759924 5.404810 44 H 4.135811 2.329995 6.124306 3.358677 2.077349 45 H 3.526230 3.860515 6.737927 2.721046 2.040443 46 H 4.215351 4.656479 5.524650 2.599155 5.152861 47 H 3.474419 4.393260 6.614858 3.929796 5.952885 48 H 4.613715 3.486330 4.916993 3.333121 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436390 6.398719 0.000000 9 N 9.100663 11.175405 7.627124 0.000000 10 C 1.319702 1.359451 5.716831 9.863424 0.000000 11 C 2.204623 1.319010 5.631357 11.256510 2.085747 12 C 2.431241 3.600224 3.344644 9.973139 3.468412 13 C 3.306411 4.366736 2.962404 9.985080 4.271135 14 C 4.622084 5.864334 2.476476 10.042620 5.717525 15 C 5.742170 6.868056 3.183286 10.375391 6.750400 16 C 4.726284 6.417828 1.301852 8.886861 5.984802 17 C 6.033280 8.042577 2.304956 7.760769 7.351775 18 C 5.232265 7.346789 1.379421 6.863855 6.534456 19 C 8.173212 10.307395 6.484837 1.159361 9.022264 20 C 5.595428 7.824892 2.463133 5.389185 6.814843 21 C 6.471184 8.728870 3.725670 4.831384 7.652918 22 C 7.183331 9.437138 4.870682 3.508400 8.254196 23 C 7.121622 9.322977 5.081259 2.595483 8.092777 24 C 6.330777 8.477002 4.247757 3.511519 7.298148 25 C 5.517797 7.689138 2.868507 4.834466 6.619282 26 C 4.024367 4.287821 4.429087 11.333668 4.617042 27 C 4.372418 4.324784 5.201062 11.518745 4.693320 28 C 5.442119 4.869229 6.552431 12.836604 5.519294 29 C 6.135289 5.351709 7.218098 13.914614 6.206438 30 C 5.893346 5.317960 6.687393 13.771188 6.148723 31 C 4.906100 4.807193 5.354912 12.545094 5.404230 32 H 2.098215 2.150214 6.342856 9.564079 1.080494 33 H 3.232648 2.146601 6.114365 12.199555 3.145692 34 H 3.202240 4.927483 1.966934 8.146775 4.305328 35 H 5.104494 6.116484 3.317561 10.935907 6.145198 36 H 6.901371 8.940229 3.346979 7.715120 8.209253 37 H 6.826924 9.047436 4.063641 5.635278 8.037848 38 H 7.997701 10.237892 5.828308 3.487440 9.038798 39 H 6.603420 8.626184 4.888795 3.493175 7.444719 40 H 5.139370 7.188710 2.523423 5.649302 6.209905 41 H 4.155215 4.372984 4.953632 10.722323 4.479358 42 H 7.073300 6.061244 8.293274 14.919000 7.018090 43 H 6.690727 6.008211 7.443077 14.676153 6.926349 44 H 3.255768 3.979199 4.044525 10.890366 4.123806 45 H 2.502192 4.191025 2.731043 9.126955 3.740112 46 H 5.628963 6.876457 3.004064 9.653217 6.615566 47 H 6.645652 7.868861 3.484518 10.566681 7.719460 48 H 6.080913 6.860944 4.186633 11.334629 6.941936 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335044 1.553700 0.000000 14 C 4.762289 2.551281 1.564316 0.000000 15 C 5.832526 3.921639 2.558874 1.535388 0.000000 16 C 5.436217 2.965923 2.521942 1.506184 2.487804 17 C 7.210455 4.769485 4.812002 3.916856 4.687007 18 C 6.649008 4.352016 4.261481 3.669976 4.361558 19 C 10.301129 8.900614 8.905053 8.915001 9.277662 20 C 7.345710 5.317534 5.269167 4.933198 5.495957 21 C 8.312680 6.334470 6.497543 6.138746 6.788602 22 C 9.181227 7.409093 7.562009 7.335801 7.902926 23 C 9.185238 7.609016 7.601140 7.532384 7.942869 24 C 8.317256 6.786445 6.583929 6.592431 6.877380 25 C 7.354835 5.599150 5.334713 5.232531 5.566723 26 C 3.216459 2.511381 1.526214 2.538026 3.006607 27 C 3.576529 3.563401 2.531940 3.630148 3.686228 28 C 4.216909 4.698325 3.806015 4.781100 4.692890 29 C 4.543104 5.059326 4.349490 5.134535 5.135796 30 C 4.259470 4.380693 3.848676 4.428380 4.669333 31 C 3.604036 3.107279 2.563102 3.124893 3.632414 32 H 3.128629 4.454070 5.201113 6.624741 7.603793 33 H 1.080631 2.860859 3.519070 4.817723 5.829441 34 H 4.300685 2.633964 1.925157 2.514948 3.107313 35 H 4.893981 2.756401 2.167181 1.092588 2.155763 36 H 8.136142 5.727754 5.871011 4.953768 5.687192 37 H 8.550323 6.477443 6.781743 6.302587 7.069207 38 H 10.009011 8.260505 8.517893 8.265961 8.884867 39 H 8.570513 7.253297 6.931600 7.069102 7.214378 40 H 6.821180 5.133858 4.631712 4.609498 4.785486 41 H 3.857938 3.799347 2.721948 3.871901 3.835827 42 H 5.366761 6.103512 5.432287 6.186891 6.105127 43 H 4.927941 5.063784 4.697643 5.102191 5.382958 44 H 2.751298 1.090912 2.188851 2.817121 4.234473 45 H 3.312674 1.090596 2.180960 2.755735 4.191777 46 H 5.994947 4.213039 2.775189 2.167291 1.091779 47 H 6.796042 4.718854 3.511429 2.173522 1.092623 48 H 5.799530 4.243882 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615141 5.704507 0.000000 20 C 3.596087 2.537543 1.474781 4.229831 0.000000 21 C 4.716971 3.036164 2.503733 3.720638 1.399606 22 C 5.972829 4.412454 3.775678 2.454075 2.420639 23 C 6.317488 5.203859 4.268398 1.436124 2.793709 24 C 5.537284 4.937721 3.764165 2.455450 2.420117 25 C 4.154427 3.755272 2.486269 3.722423 1.399143 26 C 3.866664 6.242888 5.754611 10.281929 6.760438 27 C 4.885346 7.247013 6.567742 10.532133 7.383046 28 C 6.141400 8.539978 7.921678 11.870663 8.765018 29 C 6.585694 8.989287 8.557559 12.909187 9.551821 30 C 5.872034 8.206548 7.956219 12.714925 9.086100 31 C 4.524482 6.840041 6.597476 11.468011 7.751225 32 H 6.774312 7.957637 7.052829 8.817759 7.121550 33 H 5.701590 7.617256 7.188099 11.214166 8.035750 34 H 2.487021 4.230352 3.210623 7.090606 3.800890 35 H 2.119610 4.263432 4.327903 9.794815 5.699087 36 H 3.490990 1.079659 2.207288 6.609302 2.937696 37 H 4.822160 2.755156 2.728327 4.586173 2.159835 38 H 6.860843 5.079868 4.649978 2.672742 3.404138 39 H 6.179312 5.874421 4.633319 2.675160 3.403462 40 H 3.774511 4.019698 2.683992 4.596740 2.149219 41 H 4.908744 7.154320 6.300315 9.778808 6.929019 42 H 7.651472 10.057414 9.635882 13.929377 10.624354 43 H 6.513397 8.760472 8.651380 13.601944 9.856090 44 H 3.364965 5.100244 4.956967 9.801732 6.065851 45 H 2.568504 3.917422 3.500305 8.041174 4.420149 46 H 2.772274 4.813598 4.207726 8.592632 5.106698 47 H 2.698929 4.504261 4.415914 9.460090 5.607684 48 H 3.440136 5.718220 5.414470 10.252819 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013332 9.053790 9.017379 7.926564 6.721317 27 C 8.694427 9.601430 9.366918 8.164330 7.084959 28 C 10.077655 10.985416 10.729316 9.507203 8.451357 29 C 10.826230 11.833640 11.705048 10.538856 9.401733 30 C 10.295036 11.402326 11.435764 10.363493 9.137744 31 C 8.936944 10.068063 10.160364 9.137828 7.880398 32 H 7.866685 8.298156 8.033211 7.295584 6.810031 33 H 9.035083 9.989331 10.047216 9.157433 8.112826 34 H 5.114260 5.997733 5.838531 4.730273 3.554181 35 H 6.792626 8.061668 8.388935 7.537091 6.164098 36 H 2.942399 4.260640 5.270329 5.276463 4.277076 37 H 1.084686 2.134244 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870663 3.405181 2.154724 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259321 9.051458 8.684881 7.429747 6.452043 42 H 11.904652 12.901150 12.745067 11.559513 10.443934 43 H 11.017386 12.176829 12.294171 11.268717 10.010358 44 H 7.000569 8.154994 8.480602 7.728972 6.503508 45 H 5.335893 6.428317 6.731717 6.032343 4.856132 46 H 6.466311 7.451899 7.321333 6.158946 4.928238 47 H 6.815230 7.969926 8.110020 7.133840 5.818982 48 H 7.846047 8.947730 8.940582 7.825820 6.543765 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593579 5.534381 6.330513 7.105641 7.152874 33 H 3.019760 3.469936 3.845107 3.858301 3.447569 34 H 3.197825 3.606701 4.991608 5.875736 5.636248 35 H 2.754180 4.036327 4.995206 5.050252 4.094284 36 H 7.295974 8.321791 9.609462 10.027796 9.200218 37 H 8.305060 9.126347 10.494361 11.127876 10.472513 38 H 10.023829 10.615961 12.000489 12.818261 12.341278 39 H 8.158855 8.213230 9.504297 10.629252 10.594877 40 H 5.918611 6.168118 7.513245 8.512976 8.339954 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740182 3.975958 4.909025 4.966073 4.040697 45 H 3.460739 4.470276 5.690248 6.117329 5.424886 46 H 3.333214 3.681695 4.778952 5.486063 5.257814 47 H 4.013776 4.746852 5.674716 6.000383 5.437280 48 H 2.671089 3.207117 3.963385 4.282208 3.889812 31 32 33 34 35 31 C 0.000000 32 H 6.445930 0.000000 33 H 2.996477 4.159736 0.000000 34 H 4.437077 4.940141 4.869706 0.000000 35 H 2.818413 7.125876 4.747587 3.513628 0.000000 36 H 7.836497 8.765746 8.550645 5.269027 5.208830 37 H 9.093226 8.317894 9.210048 5.642259 6.802833 38 H 10.992911 9.038505 10.823473 7.017089 8.929193 39 H 9.444478 7.353260 9.433124 5.014700 8.076481 40 H 7.139851 6.469302 7.535036 2.781765 5.624279 41 H 3.366510 5.177424 4.032912 3.162783 4.519466 42 H 3.386875 7.870682 4.620447 6.928485 6.058370 43 H 2.134827 7.948902 3.989407 6.558163 4.566270 44 H 2.807689 5.157416 2.724691 3.622861 2.577274 45 H 4.108363 4.585920 3.808688 2.526595 3.065611 46 H 4.264086 7.361919 6.146323 2.675821 3.060784 47 H 4.441079 8.569705 6.762594 3.924967 2.517529 48 H 3.087267 7.838019 5.632229 3.766532 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338933 0.000000 38 H 4.728219 2.460338 0.000000 39 H 6.286951 4.955022 4.298851 0.000000 40 H 4.741848 4.295193 4.955271 2.475047 0.000000 41 H 8.230031 8.803047 10.088263 7.376107 5.490764 42 H 11.091922 12.211028 13.890080 11.609665 9.535650 43 H 9.704487 11.110608 13.083684 11.552941 9.254541 44 H 5.990891 6.998216 8.950588 8.256208 6.085198 45 H 4.823641 5.433653 7.239506 6.611048 4.565650 46 H 5.825026 6.905027 8.480410 6.379163 4.037522 47 H 5.396765 7.009156 8.906360 7.543276 5.144454 48 H 6.716262 8.127397 9.939381 8.087554 5.699669 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962420 4.521258 0.000000 45 H 4.539028 7.172132 6.078910 1.773604 0.000000 46 H 3.520142 6.447655 6.092938 4.761686 4.400305 47 H 4.914607 6.921820 6.018957 4.921174 4.846926 48 H 3.562722 5.185050 4.589829 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985728329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561228816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.001463 0.000382 -0.000459 Rot= 1.000000 -0.000011 0.000030 -0.000026 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2127 323. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 8 cycles NFock= 8 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 -0.000000109 0.000000133 0.000000201 2 9 0.000000138 0.000000941 0.000000602 3 9 -0.000000247 0.000000853 0.000000115 4 8 -0.000000322 0.000000071 0.000000131 5 7 0.000000724 0.000000029 0.000000716 6 7 0.000000085 -0.000000181 0.000000428 7 7 0.000000387 0.000000081 0.000000544 8 7 0.000000346 -0.000000270 -0.000000054 9 7 -0.000000266 -0.000001766 -0.000001111 10 6 0.000000400 -0.000000879 0.000000644 11 6 0.000000117 -0.000000076 0.000000684 12 6 0.000000607 0.000000171 0.000000228 13 6 0.000000042 0.000000259 0.000000092 14 6 0.000000025 0.000000376 0.000000058 15 6 -0.000000217 0.000000785 -0.000000233 16 6 -0.000000372 0.000000511 -0.000000183 17 6 0.000000241 -0.000000155 -0.000000508 18 6 -0.000000425 -0.000000433 0.000000361 19 6 -0.000000212 -0.000001656 -0.000001194 20 6 -0.000000226 -0.000000524 -0.000000466 21 6 0.000000005 -0.000001039 -0.000000658 22 6 0.000000101 -0.000001201 -0.000000822 23 6 -0.000000117 -0.000001306 -0.000000651 24 6 -0.000000189 -0.000001079 -0.000000534 25 6 -0.000000159 -0.000000675 -0.000000485 26 6 -0.000000310 0.000000653 0.000000112 27 6 -0.000000049 0.000000626 0.000000136 28 6 0.000000143 0.000000839 0.000000329 29 6 -0.000000192 0.000001200 0.000000416 30 6 0.000000003 0.000001157 0.000000684 31 6 0.000000192 0.000000742 0.000000523 32 1 0.000000512 -0.000000577 0.000000478 33 1 0.000000451 0.000000490 0.000000770 34 1 0.000000013 -0.000000050 -0.000000203 35 1 -0.000000045 0.000000671 0.000000197 36 1 0.000000083 -0.000000271 -0.000000317 37 1 0.000000143 -0.000000909 -0.000000279 38 1 0.000000054 -0.000001446 -0.000000565 39 1 -0.000000342 -0.000001057 -0.000000889 40 1 -0.000000252 -0.000000509 -0.000000709 41 1 -0.000000128 0.000000504 -0.000000071 42 1 0.000000003 0.000001402 0.000000482 43 1 0.000000106 0.000001312 0.000000780 44 1 0.000000118 0.000000323 0.000000542 45 1 0.000000274 -0.000000206 0.000000425 46 1 -0.000000383 0.000000542 -0.000000367 47 1 -0.000000427 0.000000721 -0.000000261 48 1 -0.000000325 0.000000877 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000422 RMS 0.000000091 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= -6.47D-07 DEPred=-6.46D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.11D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00019 0.00111 0.00211 0.00411 0.00457 Eigenvalues --- 0.00557 0.00688 0.00760 0.00855 0.01328 Eigenvalues --- 0.01485 0.01607 0.01708 0.01804 0.01883 Eigenvalues --- 0.01982 0.02059 0.02088 0.02132 0.02168 Eigenvalues --- 0.02186 0.02201 0.02216 0.02233 0.02240 Eigenvalues --- 0.02346 0.02389 0.02451 0.02623 0.02781 Eigenvalues --- 0.02831 0.03041 0.03664 0.04157 0.04394 Eigenvalues --- 0.04665 0.04737 0.05217 0.05356 0.05583 Eigenvalues --- 0.05600 0.05694 0.05921 0.06470 0.06533 Eigenvalues --- 0.07213 0.07894 0.07958 0.09027 0.11184 Eigenvalues --- 0.11762 0.12656 0.13261 0.13964 0.14370 Eigenvalues --- 0.14671 0.15026 0.15194 0.15430 0.15655 Eigenvalues --- 0.15773 0.15889 0.15997 0.16054 0.16333 Eigenvalues --- 0.16724 0.17288 0.17734 0.18827 0.19769 Eigenvalues --- 0.20688 0.20751 0.21459 0.21804 0.22089 Eigenvalues --- 0.22196 0.22703 0.23145 0.23273 0.23887 Eigenvalues --- 0.24133 0.24840 0.25285 0.26166 0.27250 Eigenvalues --- 0.27343 0.28145 0.30226 0.30519 0.30704 Eigenvalues --- 0.31063 0.31825 0.32906 0.33541 0.33884 Eigenvalues --- 0.34263 0.34406 0.34616 0.34783 0.35126 Eigenvalues --- 0.35201 0.35449 0.35552 0.35586 0.35620 Eigenvalues --- 0.35954 0.36257 0.36344 0.36524 0.36899 Eigenvalues --- 0.37415 0.38722 0.39513 0.40497 0.40699 Eigenvalues --- 0.41617 0.42899 0.43106 0.43562 0.44747 Eigenvalues --- 0.45838 0.46681 0.46878 0.47109 0.47986 Eigenvalues --- 0.48201 0.48628 0.48970 0.50470 0.50963 Eigenvalues --- 0.51240 0.53347 0.54693 0.55444 0.59101 Eigenvalues --- 0.64989 0.66207 1.26138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 160 159 158 157 156 RFO step: Lambda=-6.21250716D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.07707 -0.00056 -0.00749 -0.00180 -0.06723 Iteration 1 RMS(Cart)= 0.00032280 RMS(Int)= 0.00000002 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 3.27945 0.00000 0.00000 -0.00001 -0.00001 3.27944 R2 3.24842 0.00000 0.00000 -0.00002 -0.00002 3.24840 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 -0.00001 0.00000 1.83714 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54388 0.00000 0.00000 -0.00001 -0.00002 2.54387 R9 2.73069 0.00000 0.00000 -0.00002 -0.00002 2.73067 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00002 0.00002 2.56901 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00002 0.00002 2.46017 R14 2.60673 0.00000 0.00000 0.00002 0.00002 2.60674 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 -0.00002 -0.00002 2.93604 R19 2.06152 0.00000 0.00000 0.00002 0.00002 2.06154 R20 2.06093 0.00000 0.00000 0.00000 0.00001 2.06093 R21 2.95613 0.00000 0.00000 -0.00003 -0.00003 2.95610 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90145 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 -0.00003 -0.00003 2.58118 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04024 R31 2.78693 0.00000 0.00000 -0.00003 -0.00003 2.78690 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 -0.00002 -0.00002 2.64485 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 -0.00001 -0.00001 2.04975 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64293 R40 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00001 0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00001 0.00001 2.61782 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 -0.00001 -0.00001 1.56223 A2 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0.00132 D123 -0.00869 0.00000 0.00000 -0.00004 -0.00004 -0.00873 D124 -3.13967 0.00000 0.00000 0.00001 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001689 0.000006 NO RMS Displacement 0.000323 0.000004 NO Predicted change in Energy=-1.803263D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988337 7.925745 6.666950 2 9 0 -2.032195 10.799801 2.837198 3 9 0 2.387940 9.510420 -0.021313 4 8 0 1.075970 8.398633 4.442618 5 7 0 1.120193 11.153915 5.092846 6 7 0 2.125786 10.891059 5.957250 7 7 0 2.739255 12.500203 4.489607 8 7 0 -0.505138 7.357763 6.483510 9 7 0 3.779102 4.284115 11.994470 10 6 0 3.068180 11.722900 5.555321 11 6 0 1.507778 12.108093 4.225980 12 6 0 -0.107270 10.392604 5.135142 13 6 0 -0.066003 9.167939 4.179927 14 6 0 -1.360416 8.308851 4.362940 15 6 0 -1.357521 7.090756 3.428256 16 6 0 -1.491054 7.853194 5.792590 17 6 0 -2.205212 7.241311 8.035581 18 6 0 -0.886336 7.012727 7.763534 19 6 0 2.992848 4.749470 11.280772 20 6 0 0.113080 6.438071 8.683248 21 6 0 -0.103916 6.415878 10.065739 22 6 0 0.834693 5.860819 10.920551 23 6 0 2.016510 5.324125 10.398167 24 6 0 2.248949 5.350820 9.019300 25 6 0 1.301480 5.904720 8.172530 26 6 0 0.048661 9.657365 2.738873 27 6 0 1.174712 9.344628 1.979907 28 6 0 1.292427 9.826488 0.686124 29 6 0 0.322510 10.622774 0.099420 30 6 0 -0.806449 10.941751 0.845622 31 6 0 -0.922000 10.457997 2.137255 32 1 0 4.026042 11.775647 6.052504 33 1 0 0.868071 12.478906 3.437923 34 1 0 0.945642 7.984745 5.312578 35 1 0 -2.220376 8.939392 4.124935 36 1 0 -2.753029 7.028807 8.941332 37 1 0 -1.004378 6.852111 10.484553 38 1 0 0.662433 5.848877 11.990693 39 1 0 3.166943 4.937001 8.617871 40 1 0 1.475921 5.922973 7.103223 41 1 0 1.956306 8.733455 2.410612 42 1 0 0.451089 10.983065 -0.913954 43 1 0 -1.597014 11.560830 0.438558 44 1 0 -0.943662 11.045920 4.882685 45 1 0 -0.223592 10.055554 6.165807 46 1 0 -0.469698 6.482002 3.610393 47 1 0 -2.246443 6.478094 3.596469 48 1 0 -1.351843 7.410694 2.383863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882767 0.000000 3 F 8.726305 5.419518 0.000000 4 O 4.657238 4.243073 4.783724 0.000000 5 N 5.457005 3.892414 5.519318 2.831312 0.000000 6 N 5.954076 5.199216 6.141506 3.099744 1.351852 7 N 7.646685 5.328091 5.423156 4.426240 2.190377 8 N 2.553925 5.241671 7.437509 2.783622 4.357340 9 N 9.351051 12.652311 13.176822 9.014802 10.094373 10 C 7.234328 5.852702 6.037933 4.032092 2.081413 11 C 6.607982 4.021411 5.055895 3.740786 1.346156 12 C 4.090523 3.025176 5.795976 2.419828 1.445007 13 C 4.033407 2.886486 4.877452 1.401764 2.486882 14 C 2.846991 2.997333 5.891995 2.439341 3.844550 15 C 3.721009 3.815960 5.637621 2.943017 5.041744 16 C 1.735404 4.208286 7.182928 2.951193 4.266498 17 C 1.718978 6.302061 9.547745 5.001493 5.918317 18 C 2.540572 6.318521 8.806997 4.098764 5.320543 19 C 8.194550 11.539129 12.278831 7.984433 9.100230 20 C 3.987156 7.602841 9.507034 4.770105 6.012025 21 C 4.706522 8.671150 10.841316 6.078070 6.976898 22 C 6.080510 9.897130 11.638580 6.961489 7.877850 23 C 6.763054 10.175623 11.235149 6.767997 7.933238 24 C 6.292293 9.286440 9.952601 5.622371 7.096974 25 C 4.975323 7.971259 9.017789 4.492515 6.088625 26 C 5.258484 2.375877 3.621110 2.354255 2.988147 27 C 6.427487 3.624463 2.346121 2.640001 3.600955 28 C 7.596581 4.077691 1.341832 4.024534 4.605532 29 C 7.833781 3.615439 2.349023 4.937395 5.084556 30 C 6.909761 2.342857 3.606161 4.790546 4.668605 31 C 5.585713 1.356201 4.063621 3.680701 3.659285 32 H 8.025011 6.927676 6.686246 4.764335 3.122732 33 H 6.784525 3.404674 4.805020 4.207287 2.134932 34 H 4.161009 4.787438 5.732216 0.972172 3.181570 35 H 2.842374 2.270418 6.225272 3.355479 4.123149 36 H 2.456151 7.211133 10.626239 6.064328 6.843187 37 H 4.434284 8.667335 11.355511 6.574538 7.217328 38 H 6.781131 10.749844 12.675668 7.977826 8.713970 39 H 7.115206 9.737538 9.806044 5.812728 7.434044 40 H 4.912334 7.368127 8.028733 3.656182 5.615239 41 H 6.574063 4.512194 2.589255 2.239675 3.708380 42 H 8.868313 4.502380 2.591695 5.980187 6.046365 43 H 7.344555 2.553825 4.505055 5.759933 5.404737 44 H 4.135189 2.330128 6.124257 3.358676 2.077337 45 H 3.525769 3.860646 6.737783 2.720961 2.040441 46 H 4.215504 4.656459 5.525097 2.599069 5.152881 47 H 3.474760 4.393125 6.615198 3.929741 5.952872 48 H 4.613917 3.486321 4.917285 3.332982 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262667 0.000000 8 N 4.436540 6.398939 0.000000 9 N 9.101275 11.176241 7.627103 0.000000 10 C 1.319702 1.359462 5.717041 9.864258 0.000000 11 C 2.204631 1.319009 5.631510 11.257130 2.085755 12 C 2.431225 3.600193 3.344646 9.973360 3.468388 13 C 3.306351 4.366847 2.962444 9.985172 4.271140 14 C 4.622036 5.864364 2.476466 10.042579 5.717513 15 C 5.742085 6.868199 3.183148 10.375073 6.750407 16 C 4.726232 6.417785 1.301865 8.886854 5.984775 17 C 6.033048 8.042240 2.304937 7.760788 7.351530 18 C 5.232304 7.346829 1.379429 6.863851 6.534534 19 C 8.173788 10.308157 6.484815 1.159360 9.023038 20 C 5.595637 7.825143 2.463102 5.389196 6.815128 21 C 6.471360 8.729025 3.725653 4.831381 7.653140 22 C 7.183634 9.437469 4.870659 3.508396 8.254584 23 C 7.122110 9.323601 5.081234 2.595483 8.093423 24 C 6.331317 8.477746 4.247711 3.511533 7.298883 25 C 5.518199 7.689701 2.868447 4.834480 6.619836 26 C 4.024226 4.287900 4.429127 11.333758 4.616958 27 C 4.372099 4.324817 5.201151 11.518816 4.693078 28 C 5.441743 4.869142 6.552521 12.836672 5.518945 29 C 6.134977 5.351555 7.218165 13.914699 6.206112 30 C 5.893157 5.317839 6.687416 13.771282 6.148512 31 C 4.906006 4.807177 5.354919 12.545193 5.404136 32 H 2.098224 2.150221 6.343111 9.565093 1.080497 33 H 3.232663 2.146583 6.114524 12.200131 3.145695 34 H 3.202343 4.927848 1.966965 8.146830 4.305566 35 H 5.104459 6.116395 3.317600 10.935947 6.145140 36 H 6.901056 8.939754 3.346956 7.715162 8.208901 37 H 6.826969 9.047381 4.063652 5.635258 8.037888 38 H 7.997965 10.238145 5.828295 3.487423 9.039125 39 H 6.604069 8.627138 4.888739 3.493196 7.445630 40 H 5.139792 7.189364 2.523343 5.649318 6.210511 41 H 4.154830 4.373056 4.953759 10.722385 4.479089 42 H 7.072942 6.061013 8.293350 14.919082 7.017694 43 H 6.690574 6.008048 7.443078 14.676250 6.926150 44 H 3.255792 3.979111 4.044434 10.890546 4.123787 45 H 2.502227 4.190992 2.730984 9.127123 3.740120 46 H 5.628860 6.876710 3.003834 9.652759 6.615613 47 H 6.645596 7.868969 3.484390 10.566322 7.719476 48 H 6.080784 6.861074 4.186504 11.334278 6.941892 11 12 13 14 15 11 C 0.000000 12 C 2.525442 0.000000 13 C 3.335178 1.553687 0.000000 14 C 4.762303 2.551215 1.564298 0.000000 15 C 5.832664 3.921580 2.558851 1.535383 0.000000 16 C 5.436122 2.965755 2.521906 1.506184 2.487814 17 C 7.210057 4.769125 4.811879 3.916837 4.687077 18 C 6.648972 4.351892 4.261470 3.669977 4.361507 19 C 10.301692 8.900813 8.905136 8.914959 9.277356 20 C 7.345854 5.317513 5.269170 4.933160 5.495781 21 C 8.312741 6.334441 6.497543 6.138734 6.788458 22 C 9.181436 7.409138 7.562031 7.335777 7.902723 23 C 9.185691 7.609163 7.601203 7.532343 7.942590 24 C 8.317811 6.786607 6.583991 6.592355 6.877047 25 C 7.355246 5.599232 5.334743 5.232447 5.566426 26 C 3.216609 2.511373 1.526211 2.538027 3.006673 27 C 3.576662 3.563319 2.531933 3.630228 3.686443 28 C 4.216951 4.698234 3.806005 4.781190 4.693159 29 C 4.543075 5.059267 4.349485 5.134596 5.136030 30 C 4.259438 4.380684 3.848669 4.428382 4.669458 31 C 3.604082 3.107312 2.563101 3.124854 3.632448 32 H 3.128636 4.454057 5.201108 6.624743 7.603791 33 H 1.080630 2.860856 3.519313 4.817797 5.829710 34 H 4.301010 2.633988 1.925169 2.514907 3.107161 35 H 4.893874 2.756368 2.167159 1.092593 2.155768 36 H 8.135611 5.727325 5.870858 4.953741 5.687292 37 H 8.550205 6.477352 6.781734 6.302618 7.069157 38 H 10.009154 8.260537 8.517914 8.265954 8.884695 39 H 8.571237 7.253515 6.931676 7.069002 7.213982 40 H 6.821675 5.133949 4.631738 4.609378 4.785132 41 H 3.858098 3.799234 2.721945 3.872017 3.836079 42 H 5.366675 6.103439 5.432282 6.186969 6.105402 43 H 4.927858 5.063792 4.697633 5.102168 5.383049 44 H 2.751187 1.090921 2.188828 2.816978 4.234379 45 H 3.312626 1.090598 2.180921 2.755661 4.191660 46 H 5.995186 4.212959 2.775175 2.167276 1.091780 47 H 6.796128 4.718789 3.511411 2.173522 1.092627 48 H 5.799688 4.243853 2.822612 2.173363 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432166 0.000000 18 C 2.226362 1.365904 0.000000 19 C 7.736835 6.615162 5.704504 0.000000 20 C 3.596070 2.537547 1.474766 4.229843 0.000000 21 C 4.716972 3.036169 2.503708 3.720641 1.399593 22 C 5.972825 4.412463 3.775657 2.454076 2.420634 23 C 6.317479 5.203879 4.268394 1.436125 2.793720 24 C 5.537251 4.937733 3.764159 2.455456 2.420120 25 C 4.154384 3.755278 2.486261 3.722432 1.399139 26 C 3.866645 6.242786 5.754611 10.282009 6.760443 27 C 4.885411 7.247001 6.567803 10.532198 7.383084 28 C 6.141470 8.539973 7.921742 11.870725 8.765057 29 C 6.585725 8.989233 8.557593 12.909262 9.551843 30 C 5.871998 8.206418 7.956200 12.715005 9.086091 31 C 4.524411 6.839879 6.597437 11.468096 7.751207 32 H 6.774330 7.957470 7.052978 8.818699 7.121924 33 H 5.701503 7.616819 7.188044 11.214684 8.035865 34 H 2.487007 4.230286 3.210630 7.090656 3.800891 35 H 2.119625 4.263433 4.327945 9.794854 5.699109 36 H 3.490955 1.079651 2.207263 6.609347 2.937713 37 H 4.822192 2.755166 2.728310 4.586162 2.159824 38 H 6.860851 5.079879 4.649957 2.672736 3.404135 39 H 6.179266 5.874432 4.633314 2.675167 3.403464 40 H 3.774447 4.019707 2.683995 4.596748 2.149218 41 H 4.908861 7.154369 6.300420 9.778870 6.929085 42 H 7.651519 10.057377 9.635927 13.929451 10.624383 43 H 6.513329 8.760303 8.651334 13.602024 9.856064 44 H 3.364679 5.099736 4.956736 9.801883 6.065744 45 H 2.568295 3.916993 3.500108 8.041323 4.420072 46 H 2.772241 4.813611 4.207593 8.592184 5.106410 47 H 2.698975 4.504433 4.415898 9.459748 5.607520 48 H 3.440146 5.718290 5.414419 10.252485 6.540202 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408037 1.399149 0.000000 24 C 2.786639 2.423834 1.398576 0.000000 25 C 2.412604 2.787730 2.408697 1.386190 0.000000 26 C 8.013331 9.053809 9.017438 7.926623 6.721348 27 C 8.694432 9.601441 9.366973 8.164407 7.085028 28 C 10.077659 10.985424 10.729369 9.507279 8.451427 29 C 10.826233 11.833656 11.705106 10.538924 9.401782 30 C 10.295029 11.402342 11.435818 10.363540 9.137758 31 C 8.936937 10.068083 10.160421 9.137872 7.880402 32 H 7.867003 8.298662 8.033999 7.296461 6.810693 33 H 9.035099 9.989490 10.047627 9.157958 8.113215 34 H 5.114240 5.997727 5.838568 4.730323 3.554215 35 H 6.792693 8.061728 8.388969 7.537077 6.164067 36 H 2.942409 4.260664 5.270372 5.276505 4.277110 37 H 1.084683 2.134230 3.386439 3.871044 3.399997 38 H 2.148076 1.083984 2.155233 3.405036 3.871675 39 H 3.870648 3.405167 2.154719 1.084022 2.148200 40 H 3.393426 3.871308 3.392273 2.143894 1.083596 41 H 8.259336 9.051470 8.684940 7.429845 6.452149 42 H 11.904658 12.901165 12.745126 11.559585 10.443991 43 H 11.017372 12.176843 12.294221 11.268752 10.010353 44 H 7.000465 8.154977 8.480690 7.729069 6.503513 45 H 5.335825 6.428324 6.731816 6.032445 4.856150 46 H 6.466039 7.451558 7.320915 6.158481 4.927821 47 H 6.815112 7.969731 8.109718 7.133470 5.818664 48 H 7.845903 8.947519 8.940282 7.825459 6.543450 26 27 28 29 30 26 C 0.000000 27 C 1.393494 0.000000 28 C 2.406104 1.385611 0.000000 29 C 2.823778 2.428196 1.385291 0.000000 30 C 2.442388 2.786109 2.382127 1.390364 0.000000 31 C 1.394683 2.379191 2.721814 2.393476 1.384083 32 H 5.593462 5.534075 6.330080 7.105243 7.152620 33 H 3.020131 3.470380 3.845490 3.858557 3.447736 34 H 3.197841 3.606724 4.991628 5.875756 5.636258 35 H 2.754121 4.036333 4.995212 5.050228 4.094206 36 H 7.295840 8.321756 9.609432 10.027708 9.200044 37 H 8.305052 9.126340 10.494353 11.127871 10.472503 38 H 10.023845 10.615957 12.000482 12.818269 12.341296 39 H 8.158930 8.213327 9.504394 10.629338 10.594938 40 H 5.918640 6.168211 7.513339 8.513033 8.339959 41 H 2.144871 1.081632 2.146932 3.403002 3.867632 42 H 3.906735 3.403313 2.146106 1.083176 2.163150 43 H 3.409234 3.869079 3.379068 2.163224 1.083491 44 H 2.740204 3.975931 4.908995 4.966072 4.040737 45 H 3.460716 4.470172 5.690142 6.117272 5.424891 46 H 3.333343 3.682010 4.779332 5.486393 5.258014 47 H 4.013819 4.747062 5.674985 6.000603 5.437368 48 H 2.671138 3.207299 3.963653 4.282475 3.889988 31 32 33 34 35 31 C 0.000000 32 H 6.445812 0.000000 33 H 2.996692 4.159734 0.000000 34 H 4.437087 4.940374 4.870095 0.000000 35 H 2.818299 7.125840 4.747488 3.513619 0.000000 36 H 7.836292 8.765479 8.550056 5.268950 5.208813 37 H 9.093216 8.318016 9.209879 5.642230 6.802951 38 H 10.992937 9.038947 10.823560 7.017076 8.929279 39 H 9.444535 7.354335 9.433822 5.014767 8.076436 40 H 7.139839 6.470002 7.535526 2.781817 5.624197 41 H 3.366514 5.177076 4.033364 3.162817 4.519511 42 H 3.386879 7.870198 4.620632 6.928507 6.058360 43 H 2.134820 7.948666 3.989448 6.558167 4.566168 44 H 2.807759 5.157416 2.724548 3.622854 2.577139 45 H 4.108402 4.585951 3.808637 2.526530 3.065636 46 H 4.264182 7.361947 6.146725 2.675605 3.060783 47 H 4.441068 8.569729 6.762772 3.924849 2.517528 48 H 3.087335 7.837946 5.632569 3.766344 2.474388 36 37 38 39 40 36 H 0.000000 37 H 2.338917 0.000000 38 H 4.728237 2.460324 0.000000 39 H 6.286998 4.955004 4.298839 0.000000 40 H 4.741891 4.295180 4.955261 2.475046 0.000000 41 H 8.230064 8.803046 10.088253 7.376230 5.490917 42 H 11.091852 12.211025 13.890085 11.609757 9.535719 43 H 9.704265 11.110592 13.083705 11.552989 9.254519 44 H 5.990294 6.998045 8.950563 8.256366 6.085208 45 H 4.823151 5.433529 7.239507 6.611197 4.565667 46 H 5.825076 6.904849 8.480095 6.378638 4.037055 47 H 5.396988 7.009160 8.906205 7.542824 5.144073 48 H 6.716365 8.127356 9.939203 8.087116 5.699291 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950670 2.521473 0.000000 44 H 4.457404 5.962408 4.521312 0.000000 45 H 4.538875 7.172063 6.078941 1.773621 0.000000 46 H 3.520512 6.448033 6.093100 4.761588 4.400112 47 H 4.914876 6.922092 6.019000 4.921039 4.846819 48 H 3.562900 5.185364 4.589984 4.430078 4.750930 46 47 48 46 H 0.000000 47 H 1.776804 0.000000 48 H 1.773421 1.772136 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329367 0.0729406 0.0654507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6024849831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5600350753 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000232 0.000123 -0.000117 Rot= 1.000000 -0.000003 -0.000001 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 3641. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3369 3326. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2361 1320. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 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 0.000000704 0.000003297 -0.000003193 2 9 0.000000249 0.000000708 0.000001136 3 9 0.000000242 0.000002242 0.000000061 4 8 0.000004909 0.000002749 -0.000005273 5 7 -0.000010929 -0.000005064 -0.000000853 6 7 0.000006766 -0.000001370 -0.000004599 7 7 0.000008546 -0.000008525 0.000003024 8 7 -0.000013269 0.000004475 -0.000005884 9 7 0.000001154 -0.000004140 -0.000000062 10 6 0.000000566 0.000012698 0.000000281 11 6 0.000009205 0.000007599 0.000002498 12 6 -0.000009755 0.000002602 0.000003904 13 6 0.000001747 -0.000000304 0.000001429 14 6 -0.000010019 0.000000443 -0.000001166 15 6 -0.000000831 -0.000002512 0.000001813 16 6 0.000011124 -0.000008551 0.000001662 17 6 -0.000012408 -0.000002515 0.000010357 18 6 0.000012245 0.000005135 -0.000021324 19 6 -0.000002047 0.000002352 -0.000002843 20 6 0.000002143 -0.000003079 0.000002190 21 6 -0.000000288 0.000000675 0.000011261 22 6 -0.000001075 -0.000003064 0.000005235 23 6 0.000000370 -0.000000648 -0.000001381 24 6 0.000000053 -0.000000669 -0.000004358 25 6 0.000005542 -0.000004893 -0.000004092 26 6 0.000006934 0.000001577 0.000002828 27 6 -0.000003588 0.000002746 0.000001008 28 6 -0.000002866 0.000001397 -0.000003076 29 6 0.000001674 -0.000000165 0.000002685 30 6 0.000001612 0.000001288 -0.000002233 31 6 0.000001447 0.000002534 0.000000922 32 1 -0.000001690 -0.000001756 -0.000000530 33 1 -0.000002542 -0.000002997 0.000000690 34 1 -0.000001259 0.000000394 0.000001081 35 1 0.000001778 -0.000003994 0.000003177 36 1 -0.000002722 -0.000002702 0.000004778 37 1 -0.000002338 -0.000000331 0.000000002 38 1 -0.000000935 -0.000001458 -0.000002774 39 1 -0.000000801 -0.000000745 -0.000001494 40 1 -0.000000826 -0.000000667 0.000001338 41 1 -0.000000170 -0.000001439 0.000000929 42 1 -0.000000876 -0.000000119 0.000000767 43 1 -0.000000127 0.000002169 0.000000105 44 1 0.000003826 -0.000001809 0.000003220 45 1 -0.000000481 0.000003299 -0.000000335 46 1 -0.000001712 -0.000000120 -0.000001847 47 1 0.000001424 0.000002079 -0.000000966 48 1 -0.000000706 0.000001179 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021324 RMS 0.000004528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014129 RMS 0.000003000 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= 7.00D-09 DEPred=-1.80D-10 R=-3.88D+01 Trust test=-3.88D+01 RLast= 1.16D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00116 0.00157 0.00315 0.00376 0.00471 Eigenvalues --- 0.00621 0.00770 0.00827 0.00969 0.01371 Eigenvalues --- 0.01550 0.01593 0.01702 0.01831 0.01881 Eigenvalues --- 0.01964 0.02048 0.02080 0.02120 0.02164 Eigenvalues --- 0.02184 0.02206 0.02221 0.02231 0.02246 Eigenvalues --- 0.02335 0.02402 0.02466 0.02618 0.02751 Eigenvalues --- 0.02931 0.03041 0.03708 0.04160 0.04638 Eigenvalues --- 0.04682 0.04896 0.05228 0.05416 0.05547 Eigenvalues --- 0.05613 0.05825 0.05965 0.06450 0.06910 Eigenvalues --- 0.07197 0.07747 0.08618 0.08955 0.11422 Eigenvalues --- 0.11936 0.12964 0.13245 0.13833 0.14611 Eigenvalues --- 0.14910 0.15039 0.15181 0.15389 0.15686 Eigenvalues --- 0.15761 0.15864 0.16004 0.16073 0.16328 Eigenvalues --- 0.16628 0.17269 0.18386 0.19047 0.19867 Eigenvalues --- 0.20552 0.21050 0.21690 0.21767 0.22151 Eigenvalues --- 0.22572 0.22848 0.23150 0.23358 0.24009 Eigenvalues --- 0.24405 0.24729 0.25355 0.26103 0.27076 Eigenvalues --- 0.27255 0.28949 0.30232 0.30485 0.30795 Eigenvalues --- 0.31043 0.31982 0.32848 0.33493 0.33910 Eigenvalues --- 0.34410 0.34608 0.34665 0.34784 0.35234 Eigenvalues --- 0.35269 0.35481 0.35562 0.35626 0.35668 Eigenvalues --- 0.35923 0.36226 0.36329 0.36460 0.37137 Eigenvalues --- 0.37848 0.38505 0.39581 0.40354 0.40953 Eigenvalues --- 0.41581 0.43084 0.43240 0.43616 0.44629 Eigenvalues --- 0.46002 0.46502 0.46822 0.47280 0.47466 Eigenvalues --- 0.48250 0.48813 0.49006 0.50233 0.50571 Eigenvalues --- 0.51324 0.52970 0.54433 0.55337 0.59416 Eigenvalues --- 0.63962 0.66586 1.26151 En-DIIS/RFO-DIIS IScMMF= 0 using points: 161 160 159 158 157 RFO step: Lambda=-4.53059049D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02166 0.97513 -0.00020 0.00351 -0.00011 Iteration 1 RMS(Cart)= 0.00030734 RMS(Int)= 0.00000002 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 3.27944 0.00000 0.00001 0.00000 0.00001 3.27945 R2 3.24840 0.00000 0.00002 0.00000 0.00002 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55463 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54387 0.00001 0.00001 0.00000 0.00002 2.54388 R9 2.73067 0.00001 0.00002 0.00000 0.00002 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56901 -0.00001 -0.00002 0.00000 -0.00002 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46017 -0.00001 -0.00002 0.00000 -0.00002 2.46015 R14 2.60674 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 -0.00001 0.00000 -0.00001 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93604 0.00001 0.00002 0.00000 0.00002 2.93607 R19 2.06154 0.00000 -0.00002 0.00000 -0.00002 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95610 0.00001 0.00003 0.00000 0.00003 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90145 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06470 0.00000 -0.00001 0.00000 -0.00001 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06477 0.00000 -0.00001 0.00000 -0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58118 0.00001 0.00003 0.00000 0.00003 2.58122 R30 2.04024 0.00001 0.00001 0.00000 0.00001 2.04026 R31 2.78690 0.00001 0.00003 0.00000 0.00003 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64485 0.00001 0.00002 0.00000 0.00002 2.64487 R34 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04975 0.00000 0.00001 0.00000 0.00001 2.04976 R37 2.64401 0.00000 0.00001 0.00000 0.00001 2.64401 R38 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R39 2.64293 0.00000 0.00001 0.00000 0.00000 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 -0.00001 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 -0.00001 0.00000 -0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56223 0.00000 0.00001 0.00000 0.00001 1.56224 A2 1.86725 0.00000 -0.00002 0.00000 -0.00002 1.86724 A3 1.91284 -0.00001 -0.00002 0.00000 -0.00003 1.91281 A4 2.10681 0.00001 0.00000 0.00000 0.00000 2.10681 A5 2.26122 0.00000 0.00002 0.00000 0.00002 2.26124 A6 1.78635 0.00000 0.00001 0.00000 0.00001 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95884 0.00000 0.00001 0.00000 0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12196 0.00000 -0.00001 0.00000 -0.00001 2.12195 A11 2.14993 0.00000 0.00001 0.00000 0.00001 2.14994 A12 1.92924 0.00000 0.00001 0.00000 0.00001 1.92926 A13 2.14408 -0.00001 -0.00004 0.00000 -0.00004 2.14404 A14 2.20985 0.00000 0.00003 0.00000 0.00003 2.20988 A15 1.95490 -0.00001 -0.00006 0.00000 -0.00006 1.95484 A16 1.90601 0.00000 0.00001 0.00000 0.00001 1.90602 A17 1.85573 0.00000 -0.00001 0.00000 -0.00001 1.85572 A18 1.92851 0.00000 0.00003 0.00000 0.00002 1.92853 A19 1.91798 0.00001 0.00004 0.00000 0.00004 1.91802 A20 1.89864 0.00000 -0.00001 0.00000 -0.00001 1.89864 A21 1.91667 0.00000 -0.00001 0.00000 -0.00001 1.91666 A22 1.92921 0.00000 0.00001 0.00000 0.00001 1.92922 A23 1.86683 0.00000 -0.00002 0.00000 -0.00002 1.86681 A24 1.91663 0.00001 0.00005 0.00000 0.00005 1.91667 A25 1.90681 0.00000 0.00000 0.00000 -0.00001 1.90680 A26 1.92703 0.00000 -0.00002 0.00000 -0.00002 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92726 0.00000 0.00002 0.00000 0.00002 1.92728 A29 1.88480 0.00000 0.00001 0.00000 0.00001 1.88481 A30 1.91557 0.00000 -0.00002 0.00000 -0.00002 1.91556 A31 1.90363 0.00000 -0.00001 0.00000 -0.00001 1.90362 A32 1.88924 0.00000 -0.00002 0.00000 -0.00001 1.88922 A33 1.92019 0.00000 0.00002 0.00000 0.00001 1.92021 A34 1.92794 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 -0.00001 0.00000 -0.00001 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14173 0.00000 -0.00003 0.00000 -0.00002 2.14171 A41 2.15699 0.00000 0.00003 0.00000 0.00003 2.15701 A42 1.92618 -0.00001 -0.00003 0.00000 -0.00003 1.92615 A43 2.11198 0.00001 0.00002 0.00000 0.00002 2.11201 A44 2.24475 0.00000 0.00001 0.00000 0.00001 2.24476 A45 1.99302 0.00000 0.00001 0.00000 0.00001 1.99303 A46 2.08161 0.00001 0.00003 0.00000 0.00003 2.08164 A47 2.20849 -0.00001 -0.00005 0.00000 -0.00005 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09036 0.00000 -0.00001 0.00000 -0.00001 2.09035 A50 2.07854 0.00000 0.00001 0.00000 0.00001 2.07855 A51 2.10683 0.00000 -0.00001 0.00000 -0.00001 2.10682 A52 2.09871 0.00000 -0.00001 0.00000 -0.00001 2.09870 A53 2.07747 0.00000 0.00002 0.00000 0.00002 2.07749 A54 2.08923 0.00000 -0.00001 0.00000 -0.00001 2.08923 A55 2.10114 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09277 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09503 A59 2.09573 0.00000 0.00001 0.00000 0.00001 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09382 0.00000 0.00001 0.00000 0.00001 2.09383 A66 2.09787 0.00000 0.00001 0.00000 0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 -0.00001 0.00000 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07113 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00001 0.00000 0.00001 2.08219 A81 2.08493 0.00000 -0.00001 0.00000 -0.00001 2.08492 A82 2.05092 0.00000 0.00001 0.00000 0.00001 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14009 0.00000 0.00001 0.00000 0.00001 3.14010 A85 3.14378 0.00000 0.00004 0.00000 0.00004 3.14382 D1 -0.00062 0.00000 -0.00002 0.00000 -0.00001 -0.00064 D2 3.12917 0.00000 -0.00005 0.00000 -0.00005 3.12912 D3 0.00837 0.00000 0.00003 0.00000 0.00003 0.00839 D4 -3.11026 0.00000 0.00002 0.00000 0.00003 -3.11024 D5 1.21052 0.00000 -0.00001 0.00000 -0.00001 1.21051 D6 -0.90684 0.00000 -0.00007 0.00000 -0.00007 -0.90690 D7 -3.00539 0.00000 -0.00004 0.00000 -0.00004 -3.00543 D8 0.00664 0.00000 0.00003 0.00000 0.00004 0.00667 D9 3.08193 0.00000 -0.00003 0.00000 -0.00004 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13703 0.00000 -0.00005 0.00000 -0.00005 3.13698 D12 -3.07609 0.00000 0.00007 0.00001 0.00008 -3.07601 D13 0.06938 0.00000 0.00002 0.00000 0.00003 0.06941 D14 -1.60683 0.00000 -0.00017 0.00000 -0.00017 -1.60701 D15 2.53428 0.00000 -0.00017 0.00000 -0.00017 2.53411 D16 0.48847 0.00000 -0.00016 0.00000 -0.00016 0.48831 D17 1.45372 0.00000 -0.00025 -0.00001 -0.00026 1.45346 D18 -0.68835 0.00000 -0.00026 0.00000 -0.00026 -0.68862 D19 -2.73416 0.00000 -0.00025 -0.00001 -0.00025 -2.73441 D20 -0.00295 0.00000 -0.00006 0.00000 -0.00006 -0.00301 D21 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D22 -0.00187 0.00000 0.00006 0.00000 0.00006 -0.00181 D23 -3.13645 0.00000 -0.00001 0.00000 -0.00001 -3.13646 D24 0.00609 0.00000 -0.00003 0.00000 -0.00003 0.00606 D25 -3.13956 0.00000 0.00002 0.00000 0.00002 -3.13954 D26 -0.00732 0.00000 0.00000 0.00000 -0.00001 -0.00733 D27 -3.13700 0.00000 0.00003 0.00000 0.00003 -3.13697 D28 0.01418 0.00000 0.00003 0.00000 0.00003 0.01421 D29 -3.13900 0.00000 0.00004 0.00000 0.00005 -3.13896 D30 0.92573 0.00000 -0.00014 0.00000 -0.00013 0.92560 D31 3.05063 0.00000 -0.00010 0.00000 -0.00009 3.05053 D32 -1.11667 0.00000 -0.00010 0.00000 -0.00009 -1.11677 D33 3.05499 0.00000 -0.00014 0.00000 -0.00014 3.05485 D34 -1.10330 0.00000 -0.00011 0.00000 -0.00011 -1.10340 D35 1.01259 0.00000 -0.00010 0.00000 -0.00011 1.01248 D36 -1.13284 0.00000 -0.00011 0.00000 -0.00011 -1.13295 D37 0.99205 0.00000 -0.00008 0.00000 -0.00007 0.99198 D38 3.10794 0.00000 -0.00008 0.00000 -0.00007 3.10787 D39 -1.02876 0.00000 -0.00008 0.00000 -0.00008 -1.02884 D40 1.10308 0.00000 -0.00008 0.00000 -0.00008 1.10300 D41 -3.11754 0.00000 -0.00008 0.00000 -0.00008 -3.11762 D42 3.13704 0.00000 -0.00010 0.00000 -0.00011 3.13694 D43 -1.01430 0.00000 -0.00010 0.00000 -0.00011 -1.01441 D44 1.04827 0.00000 -0.00010 0.00000 -0.00010 1.04816 D45 1.03335 0.00000 -0.00011 0.00000 -0.00011 1.03324 D46 -3.11799 0.00000 -0.00011 0.00000 -0.00012 -3.11811 D47 -1.05543 0.00000 -0.00011 0.00000 -0.00011 -1.05554 D48 -0.03586 0.00000 0.00019 -0.00001 0.00018 -0.03568 D49 -3.14115 0.00000 0.00010 -0.00001 0.00009 -3.14106 D50 2.03782 0.00000 0.00016 -0.00001 0.00015 2.03797 D51 -1.06748 0.00000 0.00007 -0.00001 0.00006 -1.06741 D52 -2.13581 0.00000 0.00020 -0.00001 0.00019 -2.13562 D53 1.04208 0.00000 0.00011 -0.00001 0.00010 1.04218 D54 1.00224 0.00000 -0.00005 -0.00001 -0.00005 1.00219 D55 3.10029 0.00000 -0.00004 -0.00001 -0.00005 3.10024 D56 -1.08977 0.00000 -0.00005 -0.00001 -0.00006 -1.08982 D57 -1.13635 0.00000 -0.00007 0.00000 -0.00007 -1.13642 D58 0.96169 0.00000 -0.00006 -0.00001 -0.00007 0.96163 D59 3.05483 0.00000 -0.00008 0.00000 -0.00008 3.05475 D60 3.07979 0.00000 -0.00003 -0.00001 -0.00004 3.07975 D61 -1.10534 0.00000 -0.00003 -0.00001 -0.00004 -1.10538 D62 0.98779 0.00000 -0.00004 -0.00001 -0.00005 0.98774 D63 2.36299 0.00000 0.00030 -0.00001 0.00029 2.36329 D64 -0.79157 0.00000 0.00027 -0.00001 0.00026 -0.79132 D65 -1.77277 0.00000 0.00031 -0.00001 0.00030 -1.77247 D66 1.35585 0.00000 0.00028 -0.00002 0.00026 1.35611 D67 0.30315 0.00000 0.00028 -0.00001 0.00028 0.30342 D68 -2.85142 0.00000 0.00025 -0.00001 0.00024 -2.85118 D69 -0.01436 0.00000 -0.00004 0.00000 -0.00004 -0.01440 D70 3.13982 0.00000 -0.00006 0.00000 -0.00006 3.13976 D71 3.10205 0.00000 -0.00003 0.00000 -0.00004 3.10201 D72 -0.02696 0.00000 -0.00005 0.00000 -0.00006 -0.02701 D73 2.82955 0.00000 -0.00014 -0.00002 -0.00016 2.82940 D74 -0.31134 0.00000 -0.00012 -0.00001 -0.00014 -0.31148 D75 -0.32520 0.00000 -0.00012 -0.00002 -0.00014 -0.32534 D76 2.81709 0.00000 -0.00010 -0.00001 -0.00011 2.81697 D77 3.12942 0.00000 0.00001 0.00001 0.00002 3.12944 D78 -0.03282 0.00000 0.00003 0.00001 0.00004 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10808 0.00000 0.00002 0.00000 0.00002 3.10810 D81 -3.13299 0.00000 -0.00004 -0.00001 -0.00005 -3.13303 D82 0.00341 0.00000 -0.00002 0.00000 -0.00003 0.00338 D83 0.00929 0.00000 -0.00002 0.00000 -0.00003 0.00926 D84 -3.13750 0.00000 -0.00001 0.00000 -0.00001 -3.13751 D85 0.00725 0.00000 0.00003 0.00000 0.00003 0.00728 D86 3.13867 0.00000 0.00002 0.00000 0.00002 3.13869 D87 -3.11395 0.00000 0.00002 0.00000 0.00002 -3.11393 D88 0.01747 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14013 0.00000 -0.00002 0.00000 -0.00002 3.14010 D90 0.00205 0.00000 -0.00004 0.00000 -0.00004 0.00201 D91 0.00866 0.00000 -0.00001 0.00000 -0.00001 0.00865 D92 -3.12942 0.00000 -0.00002 0.00000 -0.00003 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00557 0.00000 0.00001 0.00000 0.00001 -0.00556 D96 3.13826 0.00000 0.00001 0.00000 0.00002 3.13828 D97 -0.00017 0.00000 0.00002 0.00000 0.00002 -0.00015 D98 -3.13654 0.00000 0.00000 0.00000 0.00000 -3.13654 D99 3.13917 0.00000 0.00002 0.00000 0.00002 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00280 D101 -3.10655 0.00000 -0.00008 0.00000 -0.00008 -3.10663 D102 0.02498 0.00000 -0.00005 0.00000 -0.00005 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13221 0.00000 0.00004 0.00000 0.00003 3.13224 D105 -0.02623 0.00000 0.00004 0.00000 0.00003 -0.02620 D106 3.10450 0.00000 0.00008 0.00000 0.00009 3.10459 D107 -3.13257 0.00000 -0.00005 0.00000 -0.00005 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14069 0.00000 -0.00001 0.00001 -0.00001 3.14068 D110 0.00094 0.00000 -0.00001 0.00000 -0.00001 0.00094 D111 0.00926 0.00000 -0.00005 0.00001 -0.00004 0.00922 D112 -3.13049 0.00000 -0.00004 0.00000 -0.00004 -3.13053 D113 -3.14121 0.00000 0.00002 -0.00001 0.00001 -3.14120 D114 -0.00113 0.00000 0.00004 0.00000 0.00004 -0.00109 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13862 0.00000 0.00004 0.00000 0.00004 3.13866 D117 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00001 3.14133 D119 -3.13972 0.00000 -0.00004 0.00000 -0.00004 -3.13976 D120 0.00126 0.00000 -0.00002 0.00000 -0.00002 0.00124 D121 3.13226 0.00000 0.00005 0.00000 0.00005 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00000 0.00133 D123 -0.00873 0.00000 0.00004 0.00000 0.00004 -0.00869 D124 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001645 0.000006 NO RMS Displacement 0.000307 0.000004 NO Predicted change in Energy=-7.032010D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988505 7.925183 6.666763 2 9 0 -2.032101 10.800141 2.837360 3 9 0 2.387664 9.510135 -0.021436 4 8 0 1.075913 8.398707 4.442627 5 7 0 1.120312 11.153831 5.092953 6 7 0 2.125762 10.890970 5.957528 7 7 0 2.739724 12.499690 4.489640 8 7 0 -0.505166 7.357796 6.483471 9 7 0 3.779330 4.284775 11.994603 10 6 0 3.068350 11.722579 5.555572 11 6 0 1.508203 12.107764 4.225941 12 6 0 -0.107271 10.392692 5.135212 13 6 0 -0.066060 9.168028 4.179974 14 6 0 -1.360498 8.308936 4.362937 15 6 0 -1.357668 7.090948 3.428104 16 6 0 -1.491119 7.853090 5.792528 17 6 0 -2.205365 7.240721 8.035385 18 6 0 -0.886393 7.012510 7.763411 19 6 0 2.993025 4.750002 11.280876 20 6 0 0.113068 6.438010 8.683197 21 6 0 -0.104016 6.415777 10.065686 22 6 0 0.834651 5.860889 10.920548 23 6 0 2.016614 5.324454 10.398223 24 6 0 2.249130 5.351184 9.019367 25 6 0 1.301597 5.904881 8.172541 26 6 0 0.048618 9.657478 2.738927 27 6 0 1.174564 9.344565 1.979884 28 6 0 1.292246 9.826366 0.686074 29 6 0 0.322390 10.622756 0.099419 30 6 0 -0.806467 10.941916 0.845695 31 6 0 -0.921982 10.458220 2.137355 32 1 0 4.026153 11.775239 6.052871 33 1 0 0.868659 12.478487 3.437707 34 1 0 0.945594 7.984829 5.312596 35 1 0 -2.220458 8.939512 4.125043 36 1 0 -2.753214 7.027937 8.941059 37 1 0 -1.004598 6.851834 10.484435 38 1 0 0.662324 5.848899 11.990676 39 1 0 3.167230 4.937549 8.617994 40 1 0 1.476089 5.923165 7.103246 41 1 0 1.956093 8.733275 2.410545 42 1 0 0.450924 10.982966 -0.913989 43 1 0 -1.596983 11.561080 0.438662 44 1 0 -0.943562 11.046111 4.882721 45 1 0 -0.223676 10.055681 6.165879 46 1 0 -0.469831 6.482171 3.610086 47 1 0 -2.246573 6.478265 3.596314 48 1 0 -1.352084 7.411013 2.383750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883075 0.000000 3 F 8.726240 5.419516 0.000000 4 O 4.657306 4.243055 4.783703 0.000000 5 N 5.457419 3.892364 5.519501 2.831185 0.000000 6 N 5.954380 5.199185 6.141930 3.099756 1.351857 7 N 7.647130 5.328115 5.423209 4.425895 2.190393 8 N 2.553918 5.241697 7.437395 2.783586 4.357247 9 N 9.351045 12.652186 13.176734 9.014724 10.093913 10 C 7.234670 5.852706 6.038316 4.031945 2.081428 11 C 6.608478 4.021416 5.055822 3.740446 1.346164 12 C 4.090936 3.025080 5.796088 2.419830 1.445019 13 C 4.033543 2.886472 4.877463 1.401764 2.486850 14 C 2.846979 2.997421 5.891886 2.439365 3.844576 15 C 3.720819 3.816012 5.637313 2.943094 5.041738 16 C 1.735410 4.208419 7.182822 2.951201 4.266599 17 C 1.718989 6.302297 9.547697 5.001562 5.918654 18 C 2.540568 6.318605 8.806896 4.098755 5.320597 19 C 8.194542 11.539023 12.278746 7.984362 9.099807 20 C 3.987160 7.602877 9.506965 4.770099 6.011935 21 C 4.706513 8.671151 10.841289 6.078079 6.976834 22 C 6.080503 9.897091 11.638551 6.961479 7.877671 23 C 6.763047 10.175553 11.235074 6.767945 7.932899 24 C 6.292300 9.286403 9.952496 5.622311 7.096596 25 C 4.975336 7.971278 9.017686 4.492479 6.088367 26 C 5.258599 2.375871 3.621111 2.354237 2.988150 27 C 6.427490 3.624454 2.346125 2.639978 3.601053 28 C 7.596576 4.077690 1.341831 4.024513 4.605682 29 C 7.833833 3.615441 2.349018 4.937372 5.084693 30 C 6.909906 2.342863 3.606159 4.790531 4.668681 31 C 5.585905 1.356201 4.063619 3.680687 3.659290 32 H 8.025286 6.927681 6.686744 4.764218 3.122740 33 H 6.785064 3.404654 4.804597 4.206830 2.134919 34 H 4.161065 4.787425 5.732191 0.972175 3.181406 35 H 2.842376 2.270583 6.225245 3.355501 4.123203 36 H 2.456183 7.211427 10.626206 6.064414 6.843620 37 H 4.434252 8.667333 11.355498 6.574556 7.217375 38 H 6.781118 10.749787 12.675657 7.977821 8.713820 39 H 7.115219 9.737492 9.805917 5.812651 7.433570 40 H 4.912351 7.368179 8.028600 3.656138 5.614956 41 H 6.573998 4.512183 2.589266 2.239645 3.708495 42 H 8.868344 4.502384 2.591687 5.980162 6.046539 43 H 7.344748 2.553842 4.505050 5.759923 5.404810 44 H 4.135794 2.330005 6.124300 3.358677 2.077348 45 H 3.526214 3.860526 6.737921 2.721046 2.040443 46 H 4.215363 4.656464 5.524653 2.599145 5.152849 47 H 3.474435 4.393247 6.614869 3.929790 5.952878 48 H 4.613724 3.486312 4.917006 3.333119 5.240344 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436408 6.398730 0.000000 9 N 9.100680 11.175423 7.627119 0.000000 10 C 1.319702 1.359452 5.716847 9.863444 0.000000 11 C 2.204623 1.319010 5.631367 11.256522 2.085748 12 C 2.431239 3.600221 3.344654 9.973142 3.468411 13 C 3.306405 4.366725 2.962406 9.985069 4.271127 14 C 4.622080 5.864323 2.476474 10.042610 5.717519 15 C 5.742163 6.868040 3.183274 10.375367 6.750389 16 C 4.726285 6.417822 1.301853 8.886858 5.984801 17 C 6.033280 8.042573 2.304955 7.760773 7.351775 18 C 5.232279 7.346798 1.379421 6.863854 6.534469 19 C 8.173229 10.307411 6.484831 1.159360 9.022285 20 C 5.595450 7.824910 2.463132 5.389184 6.814866 21 C 6.471185 8.728869 3.725667 4.831383 7.652920 22 C 7.183331 9.437138 4.870677 3.508399 8.254198 23 C 7.121642 9.322996 5.081254 2.595482 8.092800 24 C 6.330822 8.477042 4.247754 3.511520 7.298196 25 C 5.517845 7.689180 2.868504 4.834466 6.619332 26 C 4.024354 4.287799 4.429088 11.333653 4.617024 27 C 4.372391 4.324744 5.201061 11.518719 4.693285 28 C 5.442092 4.869186 6.552430 12.836575 5.519256 29 C 6.135270 5.351675 7.218097 13.914591 6.206409 30 C 5.893335 5.317938 6.687392 13.771173 6.148706 31 C 4.906093 4.807176 5.354913 12.545083 5.404217 32 H 2.098215 2.150214 6.342875 9.564107 1.080493 33 H 3.232649 2.146601 6.114372 12.199565 3.145694 34 H 3.202248 4.927487 1.966933 8.146759 4.305334 35 H 5.104490 6.116470 3.317564 10.935904 6.145190 36 H 6.901369 8.940224 3.346979 7.715128 8.209251 37 H 6.826907 9.047420 4.063637 5.635278 8.037833 38 H 7.997688 10.237879 5.828303 3.487438 9.038786 39 H 6.603481 8.626242 4.888792 3.493174 7.444786 40 H 5.139439 7.188769 2.523422 5.649302 6.209975 41 H 4.155181 4.372939 4.953631 10.722290 4.479314 42 H 7.073281 6.061210 8.293273 14.918974 7.018060 43 H 6.690723 6.008198 7.443076 14.676142 6.926340 44 H 3.255769 3.979196 4.044534 10.890373 4.123806 45 H 2.502195 4.191026 2.731059 9.126962 3.740115 46 H 5.628952 6.876437 3.004049 9.653188 6.615551 47 H 6.645646 7.868847 3.484501 10.566653 7.719451 48 H 6.080905 6.860926 4.186623 11.334605 6.941923 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335036 1.553699 0.000000 14 C 4.762279 2.551279 1.564315 0.000000 15 C 5.832513 3.921635 2.558871 1.535388 0.000000 16 C 5.436210 2.965919 2.521941 1.506184 2.487805 17 C 7.210448 4.769478 4.811999 3.916856 4.687010 18 C 6.649015 4.352021 4.261481 3.669975 4.361552 19 C 10.301140 8.900617 8.905042 8.914991 9.277639 20 C 7.345723 5.317542 5.269165 4.933195 5.495943 21 C 8.312677 6.334464 6.497533 6.138742 6.788593 22 C 9.181225 7.409087 7.561996 7.335794 7.902912 23 C 9.185252 7.609021 7.601132 7.532376 7.942848 24 C 8.317288 6.786463 6.583929 6.592424 6.877353 25 C 7.354869 5.599172 5.334717 5.232525 5.566698 26 C 3.216443 2.511380 1.526214 2.538027 3.006606 27 C 3.576500 3.563393 2.531938 3.630152 3.686235 28 C 4.216880 4.698320 3.806014 4.781105 4.692897 29 C 4.543081 5.059324 4.349489 5.134536 5.135797 30 C 4.259455 4.380694 3.848675 4.428377 4.669327 31 C 3.604024 3.107282 2.563103 3.124889 3.632407 32 H 3.128629 4.454069 5.201105 6.624736 7.603782 33 H 1.080632 2.860857 3.519062 4.817711 5.829425 34 H 4.300691 2.633969 1.925158 2.514946 3.107305 35 H 4.893967 2.756398 2.167180 1.092589 2.155764 36 H 8.136134 5.727745 5.871007 4.953769 5.687196 37 H 8.550306 6.477427 6.781728 6.302583 7.069204 38 H 10.008998 8.260492 8.517877 8.265955 8.884858 39 H 8.570560 7.253325 6.931604 7.069093 7.214346 40 H 6.821230 5.133893 4.631725 4.609492 4.785453 41 H 3.857907 3.799335 2.721946 3.871907 3.835840 42 H 5.366739 6.103511 5.432286 6.186892 6.105128 43 H 4.927933 5.063789 4.697642 5.102186 5.382947 44 H 2.751294 1.090913 2.188849 2.817115 4.234467 45 H 3.312674 1.090596 2.180960 2.755736 4.191776 46 H 5.994930 4.213031 2.775181 2.167289 1.091779 47 H 6.796031 4.718852 3.511427 2.173522 1.092624 48 H 5.799516 4.243880 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736839 6.615146 5.704506 0.000000 20 C 3.596086 2.537545 1.474781 4.229830 0.000000 21 C 4.716970 3.036170 2.503733 3.720639 1.399606 22 C 5.972827 4.412459 3.775677 2.454076 2.420638 23 C 6.317485 5.203863 4.268397 1.436124 2.793709 24 C 5.537282 4.937722 3.764164 2.455448 2.420116 25 C 4.154425 3.755272 2.486268 3.722421 1.399142 26 C 3.866664 6.242886 5.754610 10.281914 6.760435 27 C 4.885348 7.247012 6.567740 10.532107 7.383038 28 C 6.141402 8.539978 7.921676 11.870635 8.765010 29 C 6.585694 8.989286 8.557558 12.909164 9.551815 30 C 5.872031 8.206546 7.956218 12.714911 9.086097 31 C 4.524480 6.840039 6.597476 11.468001 7.751224 32 H 6.774313 7.957639 7.052846 8.817786 7.121577 33 H 5.701581 7.617247 7.188103 11.214175 8.035760 34 H 2.487019 4.230345 3.210619 7.090589 3.800882 35 H 2.119612 4.263437 4.327908 9.794812 5.699090 36 H 3.490990 1.079658 2.207287 6.609311 2.937700 37 H 4.822158 2.755163 2.728326 4.586175 2.159834 38 H 6.860841 5.079876 4.649978 2.672743 3.404138 39 H 6.179309 5.874420 4.633318 2.675157 3.403461 40 H 3.774509 4.019694 2.683991 4.596739 2.149218 41 H 4.908748 7.154318 6.300311 9.778777 6.929007 42 H 7.651473 10.057414 9.635881 13.929353 10.624347 43 H 6.513393 8.760470 8.651380 13.601933 9.856089 44 H 3.364959 5.100238 4.956973 9.801740 6.065862 45 H 2.568503 3.917415 3.500313 8.041181 4.420162 46 H 2.772275 4.813600 4.207718 8.592602 5.106680 47 H 2.698929 4.504264 4.415904 9.460063 5.607665 48 H 3.440136 5.718222 5.414464 10.252796 6.540370 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398578 0.000000 25 C 2.412626 2.787744 2.408693 1.386186 0.000000 26 C 8.013322 9.053776 9.017368 7.926559 6.721317 27 C 8.694410 9.601407 9.366898 8.164319 7.084954 28 C 10.077639 10.985393 10.729294 9.507189 8.451351 29 C 10.826217 11.833623 11.705031 10.538845 9.401728 30 C 10.295029 11.402314 11.435753 10.363487 9.137742 31 C 8.936938 10.068054 10.160357 9.137826 7.880399 32 H 7.866690 8.298162 8.033240 7.295641 6.810089 33 H 9.035079 9.989328 10.047227 9.157460 8.112853 34 H 5.114242 5.997713 5.838517 4.730269 3.554182 35 H 6.792629 8.061668 8.388934 7.537089 6.164098 36 H 2.942410 4.260651 5.270336 5.276465 4.277075 37 H 1.084686 2.134244 3.386450 3.871062 3.400016 38 H 2.148072 1.083981 2.155238 3.405048 3.871687 39 H 3.870662 3.405179 2.154722 1.084021 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259300 9.051430 8.684855 7.429733 6.452036 42 H 11.904640 12.901132 12.745049 11.559501 10.443928 43 H 11.017382 12.176821 12.294163 11.268713 10.010357 44 H 7.000569 8.154994 8.480611 7.728992 6.503530 45 H 5.335890 6.428313 6.731727 6.032367 4.856160 46 H 6.466298 7.451881 7.321306 6.158912 4.928207 47 H 6.815221 7.969912 8.109994 7.133804 5.818946 48 H 7.846038 8.947716 8.940561 7.825794 6.543742 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442392 2.786108 2.382127 1.390364 0.000000 31 C 1.394684 2.379187 2.721813 2.393474 1.384084 32 H 5.593561 5.534343 6.330471 7.105608 7.152854 33 H 3.019744 3.469912 3.845082 3.858278 3.447553 34 H 3.197826 3.606699 4.991606 5.875734 5.636247 35 H 2.754179 4.036329 4.995208 5.050251 4.094278 36 H 7.295972 8.321789 9.609461 10.027795 9.200217 37 H 8.305047 9.126327 10.494343 11.127862 10.472504 38 H 10.023811 10.615933 12.000462 12.818240 12.341263 39 H 8.158854 8.213222 9.504286 10.629243 10.594873 40 H 5.918618 6.168122 7.513246 8.512976 8.339956 41 H 2.144864 1.081634 2.146938 3.403003 3.867633 42 H 3.906733 3.403309 2.146101 1.083175 2.163147 43 H 3.409241 3.869080 3.379067 2.163223 1.083493 44 H 2.740179 3.975951 4.909019 4.966070 4.040697 45 H 3.460738 4.470270 5.690243 6.117328 5.424888 46 H 3.333208 3.681697 4.778954 5.486058 5.257804 47 H 4.013777 4.746862 5.674726 6.000388 5.437278 48 H 2.671090 3.207130 3.963397 4.282210 3.889805 31 32 33 34 35 31 C 0.000000 32 H 6.445917 0.000000 33 H 2.996463 4.159737 0.000000 34 H 4.437078 4.940147 4.869711 0.000000 35 H 2.818407 7.125869 4.747570 3.513628 0.000000 36 H 7.836495 8.765747 8.550635 5.269020 5.208835 37 H 9.093218 8.317880 9.210032 5.642238 6.802837 38 H 10.992899 9.038494 10.823461 7.017065 8.929194 39 H 9.444478 7.353340 9.433162 5.014702 8.076478 40 H 7.139856 6.469380 7.535077 2.781782 5.624277 41 H 3.366509 5.177377 4.032888 3.162780 4.519470 42 H 3.386876 7.870648 4.620427 6.928484 6.058369 43 H 2.134826 7.948891 3.989398 6.558163 4.566262 44 H 2.807690 5.157416 2.724686 3.622865 2.577266 45 H 4.108367 4.585923 3.808688 2.526601 3.065613 46 H 4.264076 7.361904 6.146305 2.675808 3.060784 47 H 4.441075 8.569696 6.762580 3.924957 2.517533 48 H 3.087259 7.838007 5.632212 3.766527 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338949 0.000000 38 H 4.728234 2.460339 0.000000 39 H 6.286951 4.955022 4.298849 0.000000 40 H 4.741844 4.295192 4.955271 2.475048 0.000000 41 H 8.230028 8.803023 10.088230 7.376097 5.490770 42 H 11.091923 12.211015 13.890059 11.609655 9.535649 43 H 9.704485 11.110603 13.083674 11.552938 9.254541 44 H 5.990883 6.998206 8.950582 8.256235 6.085229 45 H 4.823632 5.433637 7.239495 6.611081 4.565692 46 H 5.825031 6.905021 8.480396 6.379123 4.037481 47 H 5.396771 7.009157 8.906352 7.543231 5.144406 48 H 6.716265 8.127394 9.939370 8.087523 5.699640 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457451 5.962419 4.521263 0.000000 45 H 4.539017 7.172132 6.078915 1.773607 0.000000 46 H 3.520152 6.447650 6.092924 4.761677 4.400300 47 H 4.914622 6.921824 6.018949 4.921169 4.846925 48 H 3.562742 5.185052 4.589815 4.430089 4.751007 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729434 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6000999147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5576498847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000236 -0.000115 0.000108 Rot= 1.000000 0.000003 0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 2979 2777. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 6 cycles NFock= 6 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 -0.000000592 0.000000538 0.000000284 2 9 0.000000140 0.000001162 0.000000759 3 9 0.000000151 0.000001033 0.000000084 4 8 0.000000419 0.000000001 0.000000288 5 7 0.000001040 0.000001462 0.000000090 6 7 0.000000379 -0.000000916 0.000001476 7 7 0.000000583 0.000000653 0.000000796 8 7 -0.000000088 0.000000230 0.000000230 9 7 0.000000443 -0.000002066 -0.000000796 10 6 0.000000075 -0.000000471 -0.000000135 11 6 0.000000139 -0.000000289 0.000000352 12 6 -0.000000064 -0.000000103 -0.000000220 13 6 -0.000000727 0.000000286 0.000000305 14 6 -0.000000549 0.000000632 -0.000000452 15 6 -0.000000884 0.000000507 0.000000008 16 6 0.000000468 -0.000000522 -0.000000310 17 6 0.000000391 -0.000000375 -0.000000224 18 6 -0.000000058 -0.000000407 -0.000000498 19 6 -0.000001177 -0.000001359 -0.000001127 20 6 -0.000000686 -0.000000316 -0.000000329 21 6 -0.000000284 -0.000000779 -0.000000674 22 6 0.000000208 -0.000001394 -0.000000086 23 6 -0.000000039 -0.000001335 -0.000000663 24 6 0.000000070 -0.000001225 -0.000000962 25 6 -0.000000085 -0.000000566 -0.000000931 26 6 -0.000000043 0.000000470 0.000000720 27 6 0.000000304 0.000000721 -0.000000497 28 6 -0.000001071 0.000000941 0.000000440 29 6 0.000000023 0.000000995 0.000000517 30 6 0.000000499 0.000001306 -0.000000171 31 6 -0.000000181 0.000000397 0.000000444 32 1 0.000000763 -0.000000662 0.000000617 33 1 0.000000807 0.000000296 0.000001362 34 1 -0.000000200 0.000000055 -0.000000332 35 1 0.000000141 0.000000261 0.000000527 36 1 0.000000059 -0.000000242 -0.000000235 37 1 0.000000307 -0.000001000 -0.000000289 38 1 -0.000000077 -0.000001442 -0.000000618 39 1 -0.000000150 -0.000001011 -0.000001050 40 1 -0.000000246 -0.000000564 -0.000000603 41 1 -0.000000128 0.000000307 -0.000000034 42 1 -0.000000148 0.000001336 0.000000791 43 1 0.000000169 0.000001446 0.000000823 44 1 0.000000417 0.000000050 0.000000934 45 1 0.000000206 -0.000000102 0.000000343 46 1 -0.000000244 0.000000294 -0.000000410 47 1 -0.000000123 0.000000905 -0.000000424 48 1 -0.000000359 0.000000861 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002066 RMS 0.000000662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001605 RMS 0.000000244 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= -6.86D-09 DEPred=-7.03D-09 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.13D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00204 0.00273 0.00394 0.00406 0.00469 Eigenvalues --- 0.00746 0.00804 0.00989 0.01350 0.01531 Eigenvalues --- 0.01681 0.01840 0.01869 0.01949 0.01982 Eigenvalues --- 0.02021 0.02085 0.02119 0.02174 0.02185 Eigenvalues --- 0.02193 0.02223 0.02250 0.02292 0.02301 Eigenvalues --- 0.02377 0.02402 0.02519 0.02626 0.02816 Eigenvalues --- 0.02895 0.03382 0.03955 0.04521 0.04804 Eigenvalues --- 0.04955 0.05135 0.05291 0.05509 0.05606 Eigenvalues --- 0.05687 0.05913 0.06472 0.06685 0.07190 Eigenvalues --- 0.07574 0.07912 0.08637 0.09135 0.11736 Eigenvalues --- 0.11889 0.13285 0.13647 0.14380 0.14898 Eigenvalues --- 0.15012 0.15244 0.15327 0.15698 0.15717 Eigenvalues --- 0.15852 0.15864 0.16010 0.16098 0.16733 Eigenvalues --- 0.17224 0.18075 0.18713 0.19230 0.20247 Eigenvalues --- 0.20420 0.21367 0.21662 0.22197 0.22371 Eigenvalues --- 0.22616 0.22820 0.23178 0.23820 0.24241 Eigenvalues --- 0.24819 0.24969 0.25396 0.27021 0.27228 Eigenvalues --- 0.27644 0.28789 0.30065 0.30840 0.31160 Eigenvalues --- 0.31259 0.33022 0.33635 0.33974 0.34253 Eigenvalues --- 0.34511 0.34695 0.34764 0.34885 0.34953 Eigenvalues --- 0.35467 0.35487 0.35604 0.35635 0.35757 Eigenvalues --- 0.36049 0.36265 0.36381 0.36594 0.37441 Eigenvalues --- 0.38333 0.38525 0.39264 0.40611 0.41213 Eigenvalues --- 0.42094 0.42635 0.43374 0.43803 0.45017 Eigenvalues --- 0.46090 0.46460 0.47114 0.47292 0.47941 Eigenvalues --- 0.48443 0.48979 0.49959 0.50722 0.51340 Eigenvalues --- 0.51524 0.52803 0.54740 0.55451 0.59602 Eigenvalues --- 0.62955 0.65997 1.27316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 162 161 160 159 158 RFO step: Lambda=-3.17022297D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09290 0.02045 0.87440 -0.00011 0.01237 Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.509759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925169 6.666755 2 9 0 -2.032097 10.800154 2.837370 3 9 0 2.387643 9.510137 -0.021457 4 8 0 1.075913 8.398699 4.442612 5 7 0 1.120321 11.153821 5.092955 6 7 0 2.125768 10.890949 5.957532 7 7 0 2.739740 12.499680 4.489658 8 7 0 -0.505160 7.357802 6.483469 9 7 0 3.779322 4.284785 11.994621 10 6 0 3.068360 11.722557 5.555584 11 6 0 1.508219 12.107758 4.225951 12 6 0 -0.107265 10.392684 5.135207 13 6 0 -0.066060 9.168022 4.179965 14 6 0 -1.360498 8.308930 4.362931 15 6 0 -1.357674 7.090942 3.428098 16 6 0 -1.491115 7.853083 5.792523 17 6 0 -2.205361 7.240716 8.035379 18 6 0 -0.886387 7.012514 7.763408 19 6 0 2.993017 4.750011 11.280893 20 6 0 0.113074 6.438022 8.683200 21 6 0 -0.104024 6.415770 10.065686 22 6 0 0.834638 5.860882 10.920553 23 6 0 2.016613 5.324464 10.398234 24 6 0 2.249145 5.351215 9.019381 25 6 0 1.301616 5.904912 8.172551 26 6 0 0.048612 9.657474 2.738918 27 6 0 1.174551 9.344558 1.979866 28 6 0 1.292228 9.826366 0.686059 29 6 0 0.322376 10.622767 0.099414 30 6 0 -0.806475 10.941931 0.845698 31 6 0 -0.921987 10.458226 2.137355 32 1 0 4.026162 11.775208 6.052886 33 1 0 0.868678 12.478491 3.437721 34 1 0 0.945598 7.984825 5.312583 35 1 0 -2.220459 8.939505 4.125042 36 1 0 -2.753210 7.027930 8.941053 37 1 0 -1.004615 6.851812 10.484431 38 1 0 0.662298 5.848876 11.990678 39 1 0 3.167255 4.937596 8.618013 40 1 0 1.476119 5.923209 7.103258 41 1 0 1.956078 8.733259 2.410519 42 1 0 0.450908 10.982985 -0.913991 43 1 0 -1.596987 11.561107 0.438675 44 1 0 -0.943554 11.046107 4.882723 45 1 0 -0.223670 10.055667 6.165872 46 1 0 -0.469841 6.482160 3.610078 47 1 0 -2.246582 6.478264 3.596306 48 1 0 -1.352090 7.411008 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883077 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657310 4.243055 4.783705 0.000000 5 N 5.457425 3.892363 5.519511 2.831185 0.000000 6 N 5.954379 5.199183 6.141949 3.099756 1.351858 7 N 7.647135 5.328121 5.423237 4.425898 2.190393 8 N 2.553919 5.241695 7.437400 2.783587 4.357233 9 N 9.351044 12.652189 13.176768 9.014741 10.093906 10 C 7.234671 5.852707 6.038341 4.031945 2.081428 11 C 6.608486 4.021421 5.055838 3.740447 1.346163 12 C 4.090942 3.025073 5.796088 2.419829 1.445020 13 C 4.033545 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997429 5.891886 2.439366 3.844581 15 C 3.720812 3.816027 5.637316 2.943096 5.041745 16 C 1.735411 4.208422 7.182824 2.951202 4.266599 17 C 1.718989 6.302295 9.547700 5.001566 5.918650 18 C 2.540568 6.318601 8.806902 4.098758 5.320584 19 C 8.194541 11.539025 12.278778 7.984379 9.099800 20 C 3.987160 7.602873 9.506977 4.770105 6.011919 21 C 4.706511 8.671150 10.841309 6.078094 6.976833 22 C 6.080501 9.897092 11.638577 6.961498 7.877672 23 C 6.763046 10.175554 11.235100 6.767959 7.932889 24 C 6.292302 9.286400 9.952515 5.622317 7.096569 25 C 4.975338 7.971273 9.017698 4.492479 6.088335 26 C 5.258599 2.375871 3.621111 2.354237 2.988160 27 C 6.427490 3.624454 2.346125 2.639980 3.601069 28 C 7.596575 4.077689 1.341832 4.024514 4.605694 29 C 7.833833 3.615441 2.349018 4.937374 5.084701 30 C 6.909907 2.342864 3.606159 4.790532 4.668686 31 C 5.585905 1.356201 4.063618 3.680688 3.659295 32 H 8.025284 6.927683 6.686774 4.764217 3.122740 33 H 6.785076 3.404664 4.804612 4.206834 2.134918 34 H 4.161070 4.787424 5.732194 0.972175 3.181398 35 H 2.842371 2.270594 6.225246 3.355502 4.123210 36 H 2.456182 7.211423 10.626209 6.064418 6.843616 37 H 4.434249 8.667334 11.355518 6.574575 7.217385 38 H 6.781114 10.749790 12.675687 7.977844 8.713829 39 H 7.115221 9.737489 9.805935 5.812652 7.433534 40 H 4.912356 7.368173 8.028604 3.656126 5.614910 41 H 6.573998 4.512184 2.589265 2.239648 3.708513 42 H 8.868343 4.502383 2.591688 5.980164 6.046544 43 H 7.344750 2.553842 4.505050 5.759924 5.404809 44 H 4.135800 2.329997 6.124301 3.358677 2.077350 45 H 3.526218 3.860517 6.737922 2.721045 2.040442 46 H 4.215355 4.656479 5.524663 2.599152 5.152859 47 H 3.474427 4.393259 6.614870 3.929794 5.952884 48 H 4.613719 3.486330 4.917005 3.333117 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436386 6.398716 0.000000 9 N 9.100664 11.175406 7.627123 0.000000 10 C 1.319702 1.359452 5.716826 9.863423 0.000000 11 C 2.204624 1.319010 5.631356 11.256511 2.085748 12 C 2.431240 3.600223 3.344643 9.973141 3.468411 13 C 3.306408 4.366734 2.962404 9.985080 4.271132 14 C 4.622080 5.864332 2.476476 10.042619 5.717522 15 C 5.742165 6.868053 3.183283 10.375383 6.750395 16 C 4.726278 6.417823 1.301852 8.886860 5.984796 17 C 6.033268 8.042566 2.304955 7.760770 7.351763 18 C 5.232257 7.346783 1.379421 6.863855 6.534448 19 C 8.173213 10.307395 6.484836 1.159361 9.022263 20 C 5.595423 7.824888 2.463133 5.389185 6.814837 21 C 6.471176 8.728862 3.725670 4.831383 7.652910 22 C 7.183325 9.437132 4.870681 3.508400 8.254189 23 C 7.121621 9.322977 5.081258 2.595482 8.092776 24 C 6.330781 8.477005 4.247756 3.511519 7.298150 25 C 5.517798 7.689139 2.868506 4.834466 6.619282 26 C 4.024365 4.287819 4.429088 11.333668 4.617039 27 C 4.372410 4.324774 5.201064 11.518744 4.693309 28 C 5.442110 4.869216 6.552433 12.836602 5.519281 29 C 6.135283 5.351700 7.218100 13.914613 6.206429 30 C 5.893344 5.317957 6.687394 13.771188 6.148719 31 C 4.906100 4.807193 5.354912 12.545094 5.404229 32 H 2.098215 2.150215 6.342851 9.564078 1.080494 33 H 3.232649 2.146600 6.114366 12.199558 3.145693 34 H 3.202236 4.927480 1.966935 8.146774 4.305322 35 H 5.104493 6.116483 3.317562 10.935907 6.145196 36 H 6.901358 8.940216 3.346979 7.715121 8.209238 37 H 6.826913 9.047425 4.063641 5.635277 8.037836 38 H 7.997693 10.237884 5.828308 3.487439 9.038789 39 H 6.603428 8.626192 4.888794 3.493175 7.444726 40 H 5.139375 7.188714 2.523422 5.649302 6.209909 41 H 4.155205 4.372971 4.953635 10.722321 4.479343 42 H 7.073292 6.061233 8.293277 14.918998 7.018079 43 H 6.690725 6.008210 7.443077 14.676152 6.926347 44 H 3.255769 3.979200 4.044524 10.890368 4.123807 45 H 2.502191 4.191025 2.731041 9.126957 3.740111 46 H 5.628956 6.876454 3.004059 9.653207 6.615559 47 H 6.645647 7.868859 3.484516 10.566672 7.719455 48 H 6.080909 6.860942 4.186630 11.334620 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335044 1.553699 0.000000 14 C 4.762289 2.551280 1.564316 0.000000 15 C 5.832526 3.921638 2.558873 1.535388 0.000000 16 C 5.436213 2.965919 2.521941 1.506184 2.487805 17 C 7.210445 4.769476 4.811999 3.916855 4.687008 18 C 6.649004 4.352013 4.261481 3.669976 4.361557 19 C 10.301130 8.900616 8.905053 8.914999 9.277655 20 C 7.345707 5.317533 5.269167 4.933197 5.495953 21 C 8.312674 6.334467 6.497542 6.138746 6.788599 22 C 9.181223 7.409091 7.562008 7.335800 7.902921 23 C 9.185239 7.609018 7.601140 7.532383 7.942862 24 C 8.317260 6.786448 6.583930 6.592430 6.877372 25 C 7.354838 5.599152 5.334714 5.232529 5.566716 26 C 3.216459 2.511380 1.526214 2.538027 3.006609 27 C 3.576522 3.563397 2.531939 3.630151 3.686234 28 C 4.216900 4.698321 3.806014 4.781104 4.692899 29 C 4.543097 5.059322 4.349490 5.134538 5.135805 30 C 4.259469 4.380691 3.848675 4.428381 4.669339 31 C 3.604038 3.107279 2.563102 3.124893 3.632416 32 H 3.128629 4.454069 5.201110 6.624737 7.603786 33 H 1.080631 2.860860 3.519072 4.817726 5.829445 34 H 4.300684 2.633964 1.925157 2.514948 3.107310 35 H 4.893981 2.756402 2.167181 1.092588 2.155763 36 H 8.136130 5.727744 5.871007 4.953767 5.687193 37 H 8.550314 6.477438 6.781741 6.302588 7.069207 38 H 10.009005 8.260503 8.517892 8.265961 8.884864 39 H 8.570521 7.253303 6.931602 7.069099 7.214368 40 H 6.821186 5.133862 4.631714 4.609496 4.785477 41 H 3.857929 3.799342 2.721948 3.871904 3.835834 42 H 5.366752 6.103508 5.432286 6.186895 6.105137 43 H 4.927940 5.063783 4.697642 5.102192 5.382963 44 H 2.751299 1.090912 2.188851 2.817119 4.234473 45 H 3.312674 1.090596 2.180959 2.755733 4.191774 46 H 5.994946 4.213037 2.775187 2.167290 1.091779 47 H 6.796042 4.718853 3.511429 2.173522 1.092623 48 H 5.799531 4.243882 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793710 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399143 26 C 3.866664 6.242885 5.754610 10.281929 6.760438 27 C 4.885348 7.247013 6.567744 10.532131 7.383046 28 C 6.141402 8.539978 7.921679 11.870661 8.765018 29 C 6.585695 8.989286 8.557561 12.909185 9.551821 30 C 5.872034 8.206546 7.956219 12.714925 9.086099 31 C 4.524481 6.840038 6.597475 11.468011 7.751224 32 H 6.774305 7.957624 7.052821 8.817757 7.121543 33 H 5.701589 7.617248 7.188096 11.214169 8.035749 34 H 2.487021 4.230350 3.210624 7.090605 3.800889 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822161 2.755158 2.728327 4.586173 2.159835 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774509 4.019697 2.683993 4.596739 2.149219 41 H 4.908747 7.154321 6.300317 9.778806 6.929019 42 H 7.651475 10.057414 9.635884 13.929375 10.624354 43 H 6.513397 8.760469 8.651380 13.601944 9.856090 44 H 3.364960 5.100235 4.956963 9.801735 6.065850 45 H 2.568498 3.917411 3.500300 8.041176 4.420147 46 H 2.772273 4.813598 4.207724 8.592621 5.106692 47 H 2.698931 4.504265 4.415914 9.460081 5.607681 48 H 3.440136 5.718221 5.414469 10.252811 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013331 9.053789 9.017379 7.926565 6.721318 27 C 8.694426 9.601428 9.366917 8.164331 7.084960 28 C 10.077654 10.985414 10.729315 9.507204 8.451358 29 C 10.826228 11.833639 11.705048 10.538857 9.401734 30 C 10.295035 11.402325 11.435764 10.363494 9.137745 31 C 8.936943 10.068062 10.160364 9.137829 7.880398 32 H 7.866675 8.298148 8.033208 7.295585 6.810030 33 H 9.035079 9.989329 10.047218 9.157439 8.112829 34 H 5.114258 5.997731 5.838531 4.730274 3.554182 35 H 6.792627 8.061669 8.388935 7.537091 6.164097 36 H 2.942402 4.260643 5.270331 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259320 9.051456 8.684880 7.429749 6.452045 42 H 11.904651 12.901148 12.745067 11.559514 10.443935 43 H 11.017385 12.176828 12.294171 11.268718 10.010359 44 H 7.000567 8.154993 8.480604 7.728975 6.503510 45 H 5.335890 6.428315 6.731719 6.032346 4.856133 46 H 6.466306 7.451892 7.321323 6.158935 4.928228 47 H 6.815229 7.969923 8.110013 7.133831 5.818974 48 H 7.846044 8.947725 8.940575 7.825811 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593576 5.534369 6.330500 7.105631 7.152870 33 H 3.019763 3.469934 3.845102 3.858297 3.447570 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754180 4.036328 4.995208 5.050254 4.094284 36 H 7.295971 8.321791 9.609461 10.027795 9.200215 37 H 8.305059 9.126345 10.494359 11.127875 10.472512 38 H 10.023827 10.615958 12.000486 12.818259 12.341276 39 H 8.158857 8.213232 9.504299 10.629254 10.594878 40 H 5.918613 6.168121 7.513248 8.512978 8.339956 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740181 3.975955 4.909021 4.966069 4.040695 45 H 3.460738 4.470273 5.690244 6.117326 5.424885 46 H 3.333217 3.681703 4.778963 5.486073 5.257821 47 H 4.013778 4.746859 5.674725 6.000392 5.437286 48 H 2.671091 3.207124 3.963396 4.282218 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445930 0.000000 33 H 2.996482 4.159736 0.000000 34 H 4.437078 4.940134 4.869708 0.000000 35 H 2.818412 7.125874 4.747590 3.513629 0.000000 36 H 7.836493 8.765731 8.550635 5.269026 5.208829 37 H 9.093225 8.317881 9.210042 5.642257 6.802835 38 H 10.992909 9.038494 10.823469 7.017086 8.929194 39 H 9.444479 7.353267 9.433132 5.014702 8.076480 40 H 7.139852 6.469305 7.535043 2.781768 5.624278 41 H 3.366510 5.177408 4.032908 3.162783 4.519468 42 H 3.386875 7.870670 4.620441 6.928485 6.058372 43 H 2.134827 7.948900 3.989408 6.558163 4.566270 44 H 2.807689 5.157418 2.724692 3.622861 2.577273 45 H 4.108363 4.585920 3.808688 2.526594 3.065611 46 H 4.264089 7.361910 6.146327 2.675817 3.060784 47 H 4.441080 8.569699 6.762598 3.924965 2.517529 48 H 3.087270 7.838013 5.632235 3.766529 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286952 4.955022 4.298850 0.000000 40 H 4.741848 4.295193 4.955271 2.475047 0.000000 41 H 8.230032 8.803045 10.088260 7.376109 5.490769 42 H 11.091922 12.211027 13.890078 11.609667 9.535653 43 H 9.704482 11.110607 13.083682 11.552942 9.254542 44 H 5.990880 6.998212 8.950587 8.256213 6.085201 45 H 4.823629 5.433647 7.239503 6.611053 4.565653 46 H 5.825027 6.905024 8.480404 6.379150 4.037510 47 H 5.396770 7.009158 8.906357 7.543264 5.144443 48 H 6.716264 8.127397 9.939377 8.087543 5.699660 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457457 5.962416 4.521257 0.000000 45 H 4.539024 7.172129 6.078909 1.773605 0.000000 46 H 3.520152 6.447667 6.092944 4.761685 4.400300 47 H 4.914616 6.921831 6.018962 4.921173 4.846922 48 H 3.562729 5.185063 4.589835 4.430095 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991423825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566924149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000004 -0.000005 0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000203 0.000000211 0.000000098 2 9 0.000000204 0.000000821 0.000000574 3 9 -0.000000177 0.000000869 0.000000078 4 8 -0.000000110 0.000000099 -0.000000004 5 7 0.000000199 -0.000000108 0.000000494 6 7 0.000000325 -0.000000404 0.000000390 7 7 0.000000397 -0.000000235 0.000000742 8 7 0.000000069 -0.000000257 -0.000000402 9 7 -0.000000230 -0.000001843 -0.000001153 10 6 0.000000491 -0.000000185 0.000000434 11 6 0.000000607 0.000000157 0.000000778 12 6 0.000000247 0.000000112 0.000000425 13 6 0.000000076 0.000000364 0.000000167 14 6 -0.000000094 0.000000466 0.000000138 15 6 -0.000000323 0.000000649 -0.000000241 16 6 -0.000000367 0.000000375 -0.000000125 17 6 -0.000000168 -0.000000151 -0.000000208 18 6 -0.000000211 -0.000000351 0.000000024 19 6 -0.000000011 -0.000001695 -0.000000824 20 6 0.000000018 -0.000000729 -0.000000438 21 6 0.000000005 -0.000000944 -0.000000379 22 6 -0.000000065 -0.000001143 -0.000000624 23 6 -0.000000205 -0.000001197 -0.000000901 24 6 -0.000000282 -0.000001056 -0.000000795 25 6 -0.000000189 -0.000000771 -0.000000564 26 6 -0.000000100 0.000000701 0.000000165 27 6 -0.000000109 0.000000648 0.000000236 28 6 0.000000029 0.000000927 0.000000186 29 6 -0.000000109 0.000001186 0.000000414 30 6 -0.000000018 0.000001089 0.000000706 31 6 0.000000068 0.000000935 0.000000502 32 1 0.000000435 -0.000000616 0.000000494 33 1 0.000000409 0.000000338 0.000000790 34 1 -0.000000054 -0.000000048 -0.000000165 35 1 0.000000003 0.000000632 0.000000234 36 1 0.000000042 -0.000000335 -0.000000153 37 1 0.000000084 -0.000000849 -0.000000282 38 1 0.000000063 -0.000001399 -0.000000569 39 1 -0.000000298 -0.000001115 -0.000000925 40 1 -0.000000281 -0.000000534 -0.000000672 41 1 -0.000000115 0.000000460 -0.000000036 42 1 -0.000000030 0.000001331 0.000000479 43 1 0.000000104 0.000001284 0.000000750 44 1 0.000000294 0.000000290 0.000000599 45 1 0.000000242 -0.000000089 0.000000378 46 1 -0.000000357 0.000000491 -0.000000392 47 1 -0.000000385 0.000000739 -0.000000284 48 1 -0.000000324 0.000000879 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001843 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000087 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= -1.45D-10 DEPred=-4.51D-11 R= 3.22D+00 Trust test= 3.22D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00000 0.00001 0.00108 0.00187 0.00284 Eigenvalues --- 0.00403 0.00507 0.00730 0.01111 0.01334 Eigenvalues --- 0.01574 0.01732 0.01783 0.01863 0.01916 Eigenvalues --- 0.01984 0.02011 0.02029 0.02094 0.02132 Eigenvalues --- 0.02181 0.02197 0.02209 0.02225 0.02233 Eigenvalues --- 0.02326 0.02407 0.02502 0.02517 0.02737 Eigenvalues --- 0.02856 0.03038 0.03336 0.03878 0.04076 Eigenvalues --- 0.04565 0.04786 0.05116 0.05271 0.05486 Eigenvalues --- 0.05599 0.05789 0.06103 0.06644 0.06986 Eigenvalues --- 0.07171 0.07514 0.08359 0.08506 0.10261 Eigenvalues --- 0.11783 0.12231 0.12949 0.13262 0.13889 Eigenvalues --- 0.14524 0.14899 0.15112 0.15552 0.15644 Eigenvalues --- 0.15705 0.15874 0.15924 0.15983 0.16272 Eigenvalues --- 0.16418 0.17017 0.17891 0.19105 0.19243 Eigenvalues --- 0.19411 0.20100 0.21621 0.22027 0.22317 Eigenvalues --- 0.22419 0.22586 0.23194 0.23786 0.24033 Eigenvalues --- 0.24214 0.24958 0.25783 0.26379 0.26988 Eigenvalues --- 0.27652 0.28506 0.29327 0.30217 0.30386 Eigenvalues --- 0.30834 0.31997 0.32632 0.33090 0.33812 Eigenvalues --- 0.33882 0.34401 0.34592 0.34640 0.34951 Eigenvalues --- 0.35309 0.35445 0.35484 0.35609 0.35713 Eigenvalues --- 0.35834 0.36069 0.36114 0.36561 0.36837 Eigenvalues --- 0.36901 0.38220 0.38621 0.39058 0.40745 Eigenvalues --- 0.41102 0.42096 0.43362 0.44307 0.45308 Eigenvalues --- 0.45782 0.46345 0.46583 0.47199 0.47494 Eigenvalues --- 0.48435 0.48724 0.49565 0.50731 0.51109 Eigenvalues --- 0.52156 0.53707 0.54757 0.57036 0.59789 Eigenvalues --- 0.61554 0.69441 1.26329 Eigenvalue 1 is 8.82D-13 Eigenvector: D18 D19 D13 D17 D12 1 -0.33825 -0.33786 0.32317 -0.30138 0.27652 D9 D31 D30 D76 D32 1 -0.25177 -0.19090 -0.19020 -0.16716 -0.16025 Eigenvalue 2 is 8.60D-06 Eigenvector: D15 D63 D65 D14 D18 1 -0.27421 -0.27014 -0.25698 -0.24853 -0.24696 D73 D16 D67 D74 D75 1 0.24492 -0.24345 -0.24186 0.23982 0.23219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 163 162 161 160 159 RFO step: Lambda=-6.15108460D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.59812 0.30715 0.02144 0.07575 -0.00246 Iteration 1 RMS(Cart)= 0.00009036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00002 0.00002 3.27947 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64894 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49257 0.00000 0.00000 0.00001 0.00001 2.49258 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00001 0.00001 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R21 2.95613 0.00000 0.00000 0.00001 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90145 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71387 R33 2.64487 0.00000 0.00000 -0.00001 -0.00001 2.64486 R34 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R43 2.63332 0.00000 0.00000 0.00001 0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61782 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 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-0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-4.751648D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988476 7.925274 6.666800 2 9 0 -2.032168 10.800095 2.837322 3 9 0 2.387714 9.510346 -0.021402 4 8 0 1.075883 8.398698 4.442583 5 7 0 1.120274 11.153767 5.092957 6 7 0 2.125653 10.890942 5.957628 7 7 0 2.739782 12.499513 4.489657 8 7 0 -0.505163 7.357777 6.483447 9 7 0 3.779265 4.284739 11.994648 10 6 0 3.068303 11.722476 5.555671 11 6 0 1.508270 12.107594 4.225880 12 6 0 -0.107321 10.392648 5.135191 13 6 0 -0.066102 9.167996 4.179938 14 6 0 -1.360517 8.308866 4.362900 15 6 0 -1.357655 7.090872 3.428085 16 6 0 -1.491122 7.853054 5.792503 17 6 0 -2.205306 7.240866 8.035430 18 6 0 -0.886354 7.012582 7.763418 19 6 0 2.993009 4.749967 11.280871 20 6 0 0.113106 6.438078 8.683203 21 6 0 -0.103974 6.415841 10.065688 22 6 0 0.834673 5.860911 10.920540 23 6 0 2.016622 5.324452 10.398217 24 6 0 2.249151 5.351204 9.019366 25 6 0 1.301631 5.904928 8.172543 26 6 0 0.048575 9.657469 2.738896 27 6 0 1.174554 9.344623 1.979869 28 6 0 1.292252 9.826481 0.686084 29 6 0 0.322388 10.622864 0.099432 30 6 0 -0.806498 10.941959 0.845691 31 6 0 -0.922030 10.458209 2.137330 32 1 0 4.026066 11.775150 6.053047 33 1 0 0.868797 12.478268 3.437561 34 1 0 0.945564 7.984810 5.312549 35 1 0 -2.220499 8.939413 4.125008 36 1 0 -2.753129 7.028157 8.941134 37 1 0 -1.004541 6.851917 10.484447 38 1 0 0.662343 5.848913 11.990667 39 1 0 3.167243 4.937551 8.617992 40 1 0 1.476127 5.923218 7.103245 41 1 0 1.956100 8.733357 2.410532 42 1 0 0.450942 10.983127 -0.913955 43 1 0 -1.597022 11.561121 0.438668 44 1 0 -0.943624 11.046061 4.882718 45 1 0 -0.223716 10.055642 6.165865 46 1 0 -0.469816 6.482109 3.610085 47 1 0 -2.246556 6.478178 3.596286 48 1 0 -1.352059 7.410926 2.383727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883035 0.000000 3 F 8.726278 5.419512 0.000000 4 O 4.657283 4.243059 4.783704 0.000000 5 N 5.457287 3.892411 5.519411 2.831141 0.000000 6 N 5.954194 5.199234 6.141947 3.099784 1.351857 7 N 7.646997 5.328202 5.422981 4.425773 2.190390 8 N 2.553921 5.241710 7.437429 2.783585 4.357184 9 N 9.351031 12.652243 13.176830 9.014800 10.093915 10 C 7.234495 5.852778 6.038250 4.031899 2.081430 11 C 6.608375 4.021486 5.055543 3.740298 1.346161 12 C 4.090821 3.025103 5.796042 2.419817 1.445018 13 C 4.033499 2.886482 4.877466 1.401760 2.486841 14 C 2.846989 2.997454 5.891935 2.439357 3.844577 15 C 3.720897 3.816058 5.637429 2.943080 5.041730 16 C 1.735420 4.208429 7.182860 2.951190 4.266551 17 C 1.718987 6.302255 9.547718 5.001532 5.918482 18 C 2.540569 6.318589 8.806916 4.098736 5.320463 19 C 8.194534 11.539063 12.278802 7.984410 9.099784 20 C 3.987159 7.602876 9.506988 4.770097 6.011820 21 C 4.706503 8.671153 10.841303 6.078083 6.976731 22 C 6.080491 9.897108 11.638574 6.961499 7.877602 23 C 6.763043 10.175584 11.235118 6.767980 7.932852 24 C 6.292307 9.286430 9.952545 5.622341 7.096534 25 C 4.975346 7.971290 9.017725 4.492489 6.088272 26 C 5.258575 2.375873 3.621114 2.354234 2.988151 27 C 6.427495 3.624457 2.346126 2.639976 3.601009 28 C 7.596590 4.077685 1.341833 4.024508 4.605625 29 C 7.833846 3.615437 2.349015 4.937371 5.084660 30 C 6.909901 2.342858 3.606155 4.790528 4.668681 31 C 5.585881 1.356201 4.063616 3.680683 3.659308 32 H 8.025088 6.927757 6.686738 4.764201 3.122742 33 H 6.785005 3.404725 4.804175 4.206643 2.134919 34 H 4.161035 4.787428 5.732197 0.972176 3.181357 35 H 2.842354 2.270626 6.225297 3.355497 4.123234 36 H 2.456176 7.211368 10.626222 6.064378 6.843419 37 H 4.434243 8.667332 11.355506 6.574558 7.217266 38 H 6.781099 10.749805 12.675678 7.977844 8.713758 39 H 7.115231 9.737528 9.805981 5.812691 7.433525 40 H 4.912371 7.368186 8.028641 3.656134 5.614849 41 H 6.574013 4.512187 2.589268 2.239645 3.708421 42 H 8.868366 4.502378 2.591683 5.980161 6.046496 43 H 7.344737 2.553831 4.505049 5.759920 5.404817 44 H 4.135660 2.330038 6.124266 3.358669 2.077373 45 H 3.526088 3.860558 6.737892 2.721051 2.040422 46 H 4.215434 4.656513 5.524798 2.599144 5.152832 47 H 3.474564 4.393286 6.614996 3.929785 5.952873 48 H 4.613798 3.486368 4.917124 3.333088 5.240344 6 7 8 9 10 6 N 0.000000 7 N 2.262652 0.000000 8 N 4.436320 6.398619 0.000000 9 N 9.100658 11.175327 7.627138 0.000000 10 C 1.319700 1.359448 5.716732 9.863358 0.000000 11 C 2.204621 1.319015 5.631277 11.256475 2.085753 12 C 2.431229 3.600221 3.344625 9.973177 3.468406 13 C 3.306435 4.366683 2.962402 9.985126 4.271125 14 C 4.622084 5.864303 2.476473 10.042636 5.717507 15 C 5.742173 6.867992 3.183271 10.375371 6.750369 16 C 4.726213 6.417752 1.301852 8.886870 5.984720 17 C 6.033036 8.042373 2.304952 7.760747 7.351529 18 C 5.232088 7.346617 1.379417 6.863851 6.534260 19 C 8.173176 10.307288 6.484841 1.159359 9.022165 20 C 5.595276 7.824721 2.463134 5.389180 6.814654 21 C 6.471006 8.728696 3.725674 4.831359 7.652710 22 C 7.183199 9.436988 4.870684 3.508368 8.254021 23 C 7.121554 9.322851 5.081263 2.595478 8.092651 24 C 6.330735 8.476869 4.247760 3.511538 7.298034 25 C 5.517717 7.688985 2.868505 4.834477 6.619140 26 C 4.024418 4.287770 4.429094 11.333721 4.617059 27 C 4.372443 4.324617 5.201079 11.518800 4.693276 28 C 5.442132 4.869046 6.552451 12.836657 5.519242 29 C 6.135315 5.351606 7.218122 13.914669 6.206428 30 C 5.893387 5.317947 6.687410 13.771240 6.148756 31 C 4.906149 4.807206 5.354922 12.545144 5.404274 32 H 2.098213 2.150213 6.342749 9.563984 1.080494 33 H 3.232649 2.146611 6.114296 12.199528 3.145701 34 H 3.202240 4.927364 1.966922 8.146830 4.305262 35 H 5.104508 6.116508 3.317557 10.935922 6.145215 36 H 6.901082 8.939992 3.346973 7.715080 8.208962 37 H 6.826708 9.047254 4.063653 5.635239 8.037614 38 H 7.997556 10.237743 5.828311 3.487387 9.038615 39 H 6.603433 8.626074 4.888798 3.493213 7.444650 40 H 5.139319 7.188555 2.523414 5.649326 6.209783 41 H 4.155215 4.372739 4.953652 10.722379 4.479255 42 H 7.073316 6.061125 8.293302 14.919054 7.018068 43 H 6.690767 6.008241 7.443092 14.676201 6.926400 44 H 3.255756 3.979259 4.044505 10.890395 4.123828 45 H 2.502124 4.191003 2.731034 9.126987 3.740062 46 H 5.628963 6.876359 3.004039 9.653187 6.615515 47 H 6.645648 7.868809 3.484515 10.566654 7.719429 48 H 6.080934 6.860890 4.186617 11.334608 6.941922 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.334965 1.553698 0.000000 14 C 4.762253 2.551290 1.564318 0.000000 15 C 5.832452 3.921640 2.558874 1.535381 0.000000 16 C 5.436154 2.965889 2.521928 1.506182 2.487811 17 C 7.210295 4.769345 4.811948 3.916857 4.687071 18 C 6.648875 4.351932 4.261449 3.669973 4.361578 19 C 10.301069 8.900634 8.905077 8.915003 9.277627 20 C 7.345585 5.317481 5.269153 4.933197 5.495957 21 C 8.312565 6.334414 6.497526 6.138748 6.788604 22 C 9.181136 7.409066 7.562006 7.335802 7.902910 23 C 9.185161 7.609020 7.601156 7.532387 7.942841 24 C 8.317164 6.786452 6.583948 6.592431 6.877348 25 C 7.354721 5.599133 5.334717 5.232526 5.566700 26 C 3.216355 2.511378 1.526216 2.538043 3.006640 27 C 3.576303 3.563371 2.531941 3.630181 3.686299 28 C 4.216668 4.698286 3.806013 4.781142 4.692988 29 C 4.542941 5.059300 4.349493 5.134581 5.135898 30 C 4.259405 4.380685 3.848679 4.428417 4.669411 31 C 3.604007 3.107284 2.563105 3.124918 3.632461 32 H 3.128635 4.454062 5.201118 6.624727 7.603771 33 H 1.080634 2.860868 3.518957 4.817677 5.829340 34 H 4.300562 2.633952 1.925151 2.514926 3.107273 35 H 4.894003 2.756425 2.167186 1.092590 2.155761 36 H 8.135959 5.727591 5.870947 4.953767 5.687266 37 H 8.550206 6.477370 6.781720 6.302599 7.069231 38 H 10.008926 8.260476 8.517889 8.265964 8.884856 39 H 8.570435 7.253328 6.931632 7.069101 7.214335 40 H 6.821053 5.133843 4.631714 4.609485 4.785450 41 H 3.857656 3.799304 2.721949 3.871935 3.835902 42 H 5.366588 6.103482 5.432290 6.186942 6.105242 43 H 4.927925 5.063780 4.697645 5.102225 5.383033 44 H 2.751376 1.090914 2.188852 2.817135 4.234489 45 H 3.312676 1.090601 2.180978 2.755762 4.191791 46 H 5.994840 4.213035 2.775195 2.167284 1.091777 47 H 6.795986 4.718859 3.511431 2.173518 1.092625 48 H 5.799456 4.243888 2.822649 2.173360 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736845 6.615130 5.704504 0.000000 20 C 3.596089 2.537540 1.474782 4.229828 0.000000 21 C 4.716977 3.036151 2.503731 3.720633 1.399601 22 C 5.972832 4.412438 3.775673 2.454068 2.420632 23 C 6.317492 5.203853 4.268399 1.436121 2.793709 24 C 5.537287 4.937726 3.764170 2.455446 2.420122 25 C 4.154426 3.755281 2.486275 3.722418 1.399147 26 C 3.866664 6.242854 5.754592 10.281955 6.760431 27 C 4.885364 7.247004 6.567739 10.532155 7.383046 28 C 6.141424 8.539976 7.921679 11.870681 8.765020 29 C 6.585721 8.989283 8.557562 12.909211 9.551825 30 C 5.872051 8.206528 7.956212 12.714952 9.086100 31 C 4.524487 6.840006 6.597460 11.468038 7.751220 32 H 6.774222 7.957360 7.052609 8.817627 7.121329 33 H 5.701541 7.617144 7.187997 11.214117 8.035653 34 H 2.486997 4.230309 3.210593 7.090636 3.800879 35 H 2.119600 4.263413 4.327891 9.794820 5.699082 36 H 3.490988 1.079655 2.207285 6.609283 2.937690 37 H 4.822176 2.755141 2.728330 4.586163 2.159833 38 H 6.860848 5.079846 4.649971 2.672733 3.404129 39 H 6.179314 5.874430 4.633326 2.675158 3.403467 40 H 3.774503 4.019715 2.684001 4.596739 2.149226 41 H 4.908767 7.154320 6.300317 9.778828 6.929021 42 H 7.651506 10.057418 9.635890 13.929400 10.624361 43 H 6.513411 8.760446 8.651371 13.601970 9.856088 44 H 3.364930 5.100092 4.956880 9.801747 6.065795 45 H 2.568484 3.917261 3.500211 8.041194 4.420092 46 H 2.772274 4.813659 4.207740 8.592580 5.106688 47 H 2.698951 4.504375 4.415963 9.460053 5.607704 48 H 3.440140 5.718278 5.414483 10.252780 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408035 1.399147 0.000000 24 C 2.786653 2.423842 1.398576 0.000000 25 C 2.412623 2.787736 2.408690 1.386187 0.000000 26 C 8.013320 9.053790 9.017397 7.926586 6.721327 27 C 8.694416 9.601426 9.366933 8.164354 7.084975 28 C 10.077642 10.985409 10.729329 9.507226 8.451375 29 C 10.826222 11.833639 11.705066 10.538883 9.401753 30 C 10.295029 11.402328 11.435783 10.363518 9.137760 31 C 8.936935 10.068065 10.160383 9.137850 7.880408 32 H 7.866429 8.297933 8.033049 7.295448 6.809869 33 H 9.035008 9.989271 10.047154 9.157345 8.112718 34 H 5.114247 5.997734 5.838552 4.730298 3.554189 35 H 6.792626 8.061669 8.388939 7.537092 6.164093 36 H 2.942375 4.260614 5.270315 5.276466 4.277084 37 H 1.084686 2.134240 3.386446 3.871061 3.400017 38 H 2.148067 1.083980 2.155233 3.405041 3.871679 39 H 3.870662 3.405173 2.154720 1.084022 2.148198 40 H 3.393444 3.871316 3.392270 2.143895 1.083597 41 H 8.259309 9.051451 8.684895 7.429773 6.452062 42 H 11.904646 12.901148 12.745085 11.559541 10.443957 43 H 11.017378 12.176830 12.294189 11.268740 10.010372 44 H 7.000509 8.154962 8.480601 7.728976 6.503489 45 H 5.335832 6.428288 6.731722 6.032353 4.856117 46 H 6.466300 7.451868 7.321289 6.158900 4.928203 47 H 6.815255 7.969925 8.109996 7.133810 5.818967 48 H 7.846046 8.947711 8.940550 7.825783 6.543737 26 27 28 29 30 26 C 0.000000 27 C 1.393493 0.000000 28 C 2.406103 1.385611 0.000000 29 C 2.823780 2.428195 1.385288 0.000000 30 C 2.442394 2.786109 2.382124 1.390362 0.000000 31 C 1.394682 2.379187 2.721808 2.393474 1.384086 32 H 5.593622 5.534380 6.330508 7.105669 7.152932 33 H 3.019570 3.469594 3.844725 3.858004 3.447412 34 H 3.197822 3.606700 4.991605 5.875735 5.636246 35 H 2.754198 4.036360 4.995249 5.050302 4.094327 36 H 7.295929 8.321774 9.609452 10.027783 9.200186 37 H 8.305043 9.126329 10.494341 11.127862 10.472501 38 H 10.023825 10.615952 12.000476 12.818255 12.341276 39 H 8.158891 8.213269 9.504336 10.629293 10.594914 40 H 5.918621 6.168139 7.513270 8.513001 8.339971 41 H 2.144868 1.081634 2.146937 3.403005 3.867635 42 H 3.906736 3.403311 2.146103 1.083175 2.163147 43 H 3.409242 3.869082 3.379067 2.163225 1.083494 44 H 2.740186 3.975941 4.908997 4.966056 4.040697 45 H 3.460751 4.470265 5.690225 6.117318 5.424891 46 H 3.333258 3.681785 4.779068 5.486176 5.257898 47 H 4.013805 4.746925 5.674819 6.000490 5.437359 48 H 2.671118 3.207188 3.963493 4.282326 3.889907 31 32 33 34 35 31 C 0.000000 32 H 6.445993 0.000000 33 H 2.996381 4.159746 0.000000 34 H 4.437074 4.940092 4.869562 0.000000 35 H 2.818444 7.125891 4.747613 3.513613 0.000000 36 H 7.836449 8.765414 8.550519 5.268980 5.208807 37 H 9.093212 8.317605 9.209985 5.642242 6.802842 38 H 10.992911 9.038266 10.823427 7.017089 8.929197 39 H 9.444512 7.353182 9.433034 5.014739 8.076483 40 H 7.139860 6.469174 7.534902 2.781771 5.624266 41 H 3.366509 5.177372 4.032539 3.162784 4.519499 42 H 3.386876 7.870701 4.620146 6.928485 6.058425 43 H 2.134826 7.948973 3.989334 6.558160 4.566310 44 H 2.807702 5.157428 2.724806 3.622850 2.577305 45 H 4.108380 4.585858 3.808719 2.526600 3.065649 46 H 4.264139 7.361881 6.146183 2.675779 3.060782 47 H 4.441123 8.569678 6.762522 3.924937 2.517520 48 H 3.087324 7.838021 5.632115 3.766485 2.474373 36 37 38 39 40 36 H 0.000000 37 H 2.338895 0.000000 38 H 4.728182 2.460329 0.000000 39 H 6.286959 4.955021 4.298842 0.000000 40 H 4.741870 4.295198 4.955266 2.475051 0.000000 41 H 8.230024 8.803028 10.088251 7.376149 5.490792 42 H 11.091918 12.211015 13.890072 11.609707 9.535679 43 H 9.704447 11.110595 13.083682 11.552976 9.254555 44 H 5.990710 6.998137 8.950553 8.256234 6.085182 45 H 4.823454 5.433571 7.239474 6.611081 4.565640 46 H 5.825099 6.905037 8.480382 6.379106 4.037476 47 H 5.396897 7.009212 8.906363 7.543228 5.144425 48 H 6.716331 8.127418 9.939366 8.087505 5.699628 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950674 2.521472 0.000000 44 H 4.457432 5.962399 4.521261 0.000000 45 H 4.539004 7.172115 6.078916 1.773601 0.000000 46 H 3.520243 6.447782 6.093017 4.761696 4.400308 47 H 4.914688 6.921945 6.019033 4.921189 4.846944 48 H 3.562787 5.185184 4.589922 4.430122 4.751025 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773417 1.772130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329357 0.0729435 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6071379464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5646875602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000035 0.000037 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2293 2092. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000002703 -0.000000531 -0.000002817 2 9 0.000000403 -0.000000598 0.000001814 3 9 -0.000001117 -0.000000086 0.000000783 4 8 0.000002569 -0.000002645 0.000001768 5 7 0.000001052 -0.000000795 -0.000001341 6 7 -0.000000759 -0.000003876 0.000003497 7 7 -0.000001397 -0.000000799 -0.000006158 8 7 0.000001140 -0.000001114 -0.000003094 9 7 0.000003748 -0.000004344 -0.000000299 10 6 -0.000000866 0.000002353 0.000002019 11 6 0.000002796 0.000006652 0.000002779 12 6 -0.000002513 -0.000000372 0.000004474 13 6 -0.000001762 -0.000000375 -0.000000437 14 6 -0.000001941 0.000005140 0.000001519 15 6 -0.000002020 -0.000001120 -0.000001892 16 6 -0.000002791 0.000002203 0.000003752 17 6 0.000000228 -0.000000002 -0.000001890 18 6 -0.000000244 -0.000001487 0.000002929 19 6 -0.000003936 0.000000614 0.000001270 20 6 0.000003365 -0.000001527 -0.000006099 21 6 -0.000002032 -0.000000962 0.000001601 22 6 -0.000001037 0.000000062 0.000003707 23 6 0.000002215 -0.000001621 -0.000002508 24 6 -0.000001025 -0.000001862 -0.000004081 25 6 -0.000001788 0.000000666 -0.000002321 26 6 0.000001280 0.000000228 0.000000729 27 6 -0.000001827 0.000000672 0.000001875 28 6 0.000001839 0.000002639 -0.000002523 29 6 -0.000000203 0.000000773 0.000001227 30 6 -0.000000199 0.000001543 0.000000199 31 6 -0.000001982 0.000001630 -0.000000174 32 1 0.000000340 -0.000000901 -0.000000001 33 1 0.000002526 -0.000000006 0.000002683 34 1 0.000001060 0.000000002 -0.000000953 35 1 0.000000862 0.000000674 -0.000000779 36 1 -0.000000981 -0.000000744 0.000001625 37 1 0.000000259 -0.000001198 -0.000000449 38 1 -0.000000088 -0.000001690 -0.000000210 39 1 -0.000000415 -0.000000557 -0.000001165 40 1 -0.000001001 -0.000000597 0.000001969 41 1 -0.000000419 -0.000000036 -0.000000221 42 1 -0.000000009 0.000001084 0.000000786 43 1 0.000000819 0.000000907 0.000000943 44 1 0.000002565 0.000001612 -0.000000327 45 1 -0.000000454 -0.000001619 -0.000003629 46 1 0.000000823 -0.000000423 -0.000000192 47 1 0.000000614 0.000001520 -0.000000484 48 1 -0.000000400 0.000000911 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006652 RMS 0.000002004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004816 RMS 0.000001302 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 DE= 1.41D-09 DEPred=-4.75D-11 R=-2.97D+01 Trust test=-2.97D+01 RLast= 4.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00000 0.00039 0.00154 0.00255 0.00283 Eigenvalues --- 0.00432 0.00492 0.00726 0.00836 0.01299 Eigenvalues --- 0.01400 0.01586 0.01697 0.01815 0.01873 Eigenvalues --- 0.01902 0.01990 0.02028 0.02051 0.02125 Eigenvalues --- 0.02155 0.02179 0.02198 0.02230 0.02255 Eigenvalues --- 0.02277 0.02387 0.02404 0.02495 0.02546 Eigenvalues --- 0.02779 0.02949 0.03063 0.03712 0.03950 Eigenvalues --- 0.04308 0.04739 0.04909 0.05100 0.05376 Eigenvalues --- 0.05561 0.05614 0.05737 0.06442 0.06849 Eigenvalues --- 0.07185 0.07626 0.08226 0.08601 0.10989 Eigenvalues --- 0.11937 0.12201 0.12873 0.13072 0.13975 Eigenvalues --- 0.14504 0.14824 0.15143 0.15322 0.15585 Eigenvalues --- 0.15763 0.15862 0.15877 0.15920 0.16120 Eigenvalues --- 0.16368 0.16874 0.17814 0.18748 0.19167 Eigenvalues --- 0.19583 0.20666 0.20928 0.21580 0.22284 Eigenvalues --- 0.22316 0.22608 0.22818 0.23152 0.23775 Eigenvalues --- 0.24138 0.24782 0.25476 0.26451 0.26727 Eigenvalues --- 0.26991 0.28673 0.29329 0.30472 0.30518 Eigenvalues --- 0.30790 0.31693 0.32384 0.32890 0.33551 Eigenvalues --- 0.33976 0.34184 0.34486 0.34636 0.34966 Eigenvalues --- 0.35091 0.35297 0.35497 0.35595 0.35671 Eigenvalues --- 0.35804 0.35877 0.36126 0.36408 0.36644 Eigenvalues --- 0.36986 0.37600 0.38027 0.39533 0.40080 Eigenvalues --- 0.40913 0.41765 0.43027 0.43825 0.45001 Eigenvalues --- 0.45414 0.45828 0.46692 0.46920 0.47024 Eigenvalues --- 0.48082 0.48430 0.49209 0.49869 0.50344 Eigenvalues --- 0.51238 0.51997 0.53784 0.54893 0.59553 Eigenvalues --- 0.60495 0.65428 1.26522 Eigenvalue 1 is 1.36D-11 Eigenvector: D13 D12 D76 D9 D74 1 0.32525 0.28722 -0.24552 -0.23239 -0.22282 D75 D63 D73 D65 D19 1 -0.20588 0.19456 -0.18319 0.17823 -0.17361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 164 163 162 161 160 RFO step: Lambda=-8.44574922D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01171 0.17003 0.54845 0.01974 0.25007 Iteration 1 RMS(Cart)= 0.00009626 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 3.27947 0.00000 -0.00002 0.00001 -0.00001 3.27946 R2 3.24841 0.00000 0.00000 0.00001 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00001 0.00000 2.53570 R5 2.64894 0.00000 0.00001 0.00000 0.00001 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00001 -0.00001 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56898 0.00000 0.00001 0.00001 0.00001 2.56900 R12 2.49258 0.00000 -0.00001 0.00000 -0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00001 -0.00001 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00001 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 -0.00001 -0.00001 -0.00001 2.04209 R18 2.93606 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06094 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95613 0.00000 -0.00001 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90145 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 -0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71387 0.00000 0.00001 -0.00001 0.00000 2.71387 R33 2.64486 0.00000 0.00001 0.00000 0.00001 2.64487 R34 2.64401 0.00000 -0.00001 0.00000 -0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00001 0.00001 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00001 0.00000 0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 -0.00001 0.00000 -0.00001 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 -0.00001 0.00000 1.56224 A2 1.86723 0.00000 0.00001 0.00000 0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10680 0.00000 0.00001 0.00000 0.00001 2.10681 A5 2.26126 0.00000 -0.00001 -0.00001 -0.00002 2.26124 A6 1.78637 0.00000 0.00000 0.00000 -0.00001 1.78636 A7 1.78504 0.00000 0.00000 0.00000 -0.00001 1.78503 A8 1.95886 0.00000 0.00000 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00001 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 -0.00001 2.14993 A12 1.92925 0.00000 0.00001 0.00000 0.00001 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95483 0.00000 0.00001 0.00001 0.00002 1.95485 A16 1.90605 0.00000 -0.00003 0.00000 -0.00004 1.90602 A17 1.85568 0.00000 0.00003 0.00000 0.00003 1.85572 A18 1.92854 0.00000 0.00000 0.00000 -0.00001 1.92853 A19 1.91804 0.00000 -0.00002 0.00000 -0.00002 1.91802 A20 1.89862 0.00000 0.00002 0.00000 0.00001 1.89863 A21 1.91664 0.00000 0.00001 0.00000 0.00001 1.91666 A22 1.92922 0.00000 0.00001 0.00000 0.00001 1.92923 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A25 1.90680 0.00000 0.00000 -0.00001 -0.00001 1.90679 A26 1.92702 0.00000 -0.00001 0.00000 -0.00001 1.92701 A27 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A28 1.92727 0.00000 0.00002 0.00000 0.00002 1.92728 A29 1.88481 0.00000 0.00000 0.00001 0.00000 1.88481 A30 1.91557 0.00000 -0.00001 -0.00001 -0.00002 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88921 0.00000 0.00001 0.00000 0.00001 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98439 0.00000 0.00001 0.00000 0.00001 1.98440 A40 2.14171 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0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 -0.00001 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00001 0.00000 0.00001 2.07571 A74 2.13634 0.00000 -0.00001 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12020 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00001 2.08219 A81 2.08492 0.00000 -0.00001 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00001 0.00000 0.00001 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14005 0.00000 0.00005 -0.00002 0.00003 3.14008 A85 3.14381 0.00000 0.00001 -0.00001 0.00000 3.14381 D1 -0.00065 0.00000 0.00001 0.00000 0.00002 -0.00064 D2 3.12918 0.00000 -0.00006 -0.00003 -0.00009 3.12909 D3 0.00840 0.00000 0.00000 -0.00001 -0.00001 0.00839 D4 -3.11023 0.00000 -0.00001 0.00001 0.00000 -3.11023 D5 1.21052 0.00000 -0.00001 0.00001 0.00001 1.21052 D6 -0.90690 0.00000 -0.00001 0.00001 0.00000 -0.90690 D7 -3.00543 0.00000 0.00000 0.00000 0.00000 -3.00543 D8 0.00669 0.00000 -0.00001 0.00000 -0.00002 0.00667 D9 3.08187 0.00000 0.00003 -0.00006 -0.00004 3.08183 D10 -0.00848 0.00000 0.00003 0.00001 0.00004 -0.00844 D11 3.13697 0.00000 0.00001 0.00002 0.00003 3.13700 D12 -3.07600 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0.00000 0.00010 0.00002 0.00013 0.30344 D68 -2.85121 0.00000 0.00003 -0.00001 0.00001 -2.85119 D69 -0.01439 0.00000 0.00000 0.00001 0.00001 -0.01438 D70 3.13978 0.00000 -0.00002 0.00001 0.00000 3.13978 D71 3.10201 0.00000 0.00000 -0.00001 0.00000 3.10200 D72 -0.02700 0.00000 -0.00001 -0.00001 -0.00001 -0.02702 D73 2.82949 0.00000 -0.00008 -0.00009 -0.00017 2.82932 D74 -0.31140 0.00000 -0.00006 -0.00010 -0.00016 -0.31157 D75 -0.32526 0.00000 -0.00006 -0.00010 -0.00016 -0.32542 D76 2.81703 0.00000 -0.00005 -0.00010 -0.00015 2.81688 D77 3.12941 0.00000 0.00003 0.00000 0.00003 3.12944 D78 -0.03280 0.00000 0.00002 0.00000 0.00002 -0.03278 D79 -0.01288 0.00000 0.00002 0.00001 0.00003 -0.01286 D80 3.10809 0.00000 0.00001 0.00001 0.00001 3.10811 D81 -3.13301 0.00000 -0.00002 0.00000 -0.00002 -3.13303 D82 0.00340 0.00000 -0.00002 -0.00001 -0.00003 0.00338 D83 0.00927 0.00000 -0.00001 -0.00001 -0.00001 0.00925 D84 -3.13750 0.00000 -0.00001 -0.00001 -0.00002 -3.13752 D85 0.00730 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13869 0.00000 -0.00001 0.00000 -0.00001 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01747 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00001 -0.00004 -0.00003 3.14006 D90 0.00202 0.00000 0.00000 -0.00001 -0.00001 0.00200 D91 0.00865 0.00000 0.00000 -0.00004 -0.00004 0.00861 D92 -3.12943 0.00000 -0.00001 -0.00001 -0.00002 -3.12945 D93 3.13954 0.00000 0.00001 0.00004 0.00004 3.13958 D94 0.00020 0.00000 -0.00001 0.00004 0.00003 0.00023 D95 -0.00557 0.00000 0.00002 0.00001 0.00003 -0.00555 D96 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D97 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D98 -3.13652 0.00000 -0.00001 0.00001 -0.00001 -3.13653 D99 3.13918 0.00000 0.00000 0.00000 0.00001 3.13919 D100 0.00280 0.00000 0.00000 0.00001 0.00001 0.00281 D101 -3.10659 0.00000 -0.00004 0.00004 0.00000 -3.10659 D102 0.02494 0.00000 -0.00001 0.00003 0.00002 0.02496 D103 0.00069 0.00000 0.00001 0.00001 0.00001 0.00070 D104 3.13222 0.00000 0.00003 0.00000 0.00003 3.13224 D105 -0.02622 0.00000 0.00002 -0.00001 0.00001 -0.02621 D106 3.10456 0.00000 0.00003 -0.00004 -0.00001 3.10454 D107 -3.13260 0.00000 -0.00002 0.00002 -0.00001 -3.13260 D108 -0.00182 0.00000 -0.00001 -0.00001 -0.00003 -0.00185 D109 3.14065 0.00000 0.00003 -0.00002 0.00001 3.14066 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 -0.00001 0.00000 0.00921 D112 -3.13051 0.00000 -0.00002 0.00001 -0.00001 -3.13052 D113 -3.14117 0.00000 -0.00003 0.00001 -0.00002 -3.14119 D114 -0.00107 0.00000 -0.00002 0.00000 -0.00002 -0.00108 D115 -0.00146 0.00000 0.00000 -0.00001 -0.00001 -0.00147 D116 3.13865 0.00000 0.00001 -0.00002 -0.00001 3.13863 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14132 0.00000 0.00001 -0.00001 -0.00001 3.14132 D119 -3.13974 0.00000 -0.00001 0.00001 0.00000 -3.13974 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13229 0.00000 0.00002 -0.00002 0.00000 3.13229 D122 0.00132 0.00000 0.00001 0.00001 0.00002 0.00134 D123 -0.00870 0.00000 0.00001 -0.00001 0.00000 -0.00870 D124 -3.13968 0.00000 0.00000 0.00002 0.00002 -3.13965 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000545 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-1.494460D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988500 7.925137 6.666745 2 9 0 -2.032137 10.800109 2.837359 3 9 0 2.387678 9.510267 -0.021430 4 8 0 1.075930 8.398731 4.442605 5 7 0 1.120300 11.153849 5.092947 6 7 0 2.125750 10.890953 5.957516 7 7 0 2.739760 12.499633 4.489597 8 7 0 -0.505140 7.357818 6.483486 9 7 0 3.779321 4.284845 11.994664 10 6 0 3.068366 11.722519 5.555538 11 6 0 1.508216 12.107756 4.225923 12 6 0 -0.107287 10.392707 5.135182 13 6 0 -0.066063 9.168027 4.179957 14 6 0 -1.360482 8.308916 4.362936 15 6 0 -1.357630 7.090909 3.428131 16 6 0 -1.491094 7.853090 5.792534 17 6 0 -2.205356 7.240684 8.035372 18 6 0 -0.886378 7.012504 7.763410 19 6 0 2.993012 4.750026 11.280909 20 6 0 0.113070 6.438005 8.683204 21 6 0 -0.103998 6.415836 10.065696 22 6 0 0.834658 5.860941 10.920569 23 6 0 2.016593 5.324440 10.398249 24 6 0 2.249089 5.351099 9.019387 25 6 0 1.301568 5.904800 8.172552 26 6 0 0.048597 9.657472 2.738910 27 6 0 1.174553 9.344600 1.979866 28 6 0 1.292235 9.826440 0.686072 29 6 0 0.322375 10.622833 0.099431 30 6 0 -0.806496 10.941948 0.845704 31 6 0 -0.922016 10.458207 2.137347 32 1 0 4.026184 11.775139 6.052818 33 1 0 0.868673 12.478514 3.437710 34 1 0 0.945625 7.984853 5.312578 35 1 0 -2.220457 8.939466 4.125036 36 1 0 -2.753215 7.027868 8.941034 37 1 0 -1.004558 6.851948 10.484436 38 1 0 0.662340 5.849003 11.990698 39 1 0 3.167162 4.937408 8.618015 40 1 0 1.476041 5.923023 7.103254 41 1 0 1.956094 8.733317 2.410516 42 1 0 0.450917 10.983091 -0.913957 43 1 0 -1.597011 11.561124 0.438687 44 1 0 -0.943568 11.046126 4.882665 45 1 0 -0.223720 10.055708 6.165850 46 1 0 -0.469784 6.482149 3.610126 47 1 0 -2.246525 6.478215 3.596350 48 1 0 -1.352052 7.410955 2.383771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883062 0.000000 3 F 8.726260 5.419514 0.000000 4 O 4.657326 4.243055 4.783702 0.000000 5 N 5.457441 3.892386 5.519462 2.831181 0.000000 6 N 5.954379 5.199198 6.141880 3.099717 1.351859 7 N 7.647154 5.328159 5.423066 4.425826 2.190392 8 N 2.553922 5.241692 7.437430 2.783609 4.357236 9 N 9.351035 12.652191 13.176806 9.014764 10.093924 10 C 7.234675 5.852732 6.038209 4.031871 2.081426 11 C 6.608508 4.021462 5.055730 3.740413 1.346161 12 C 4.090963 3.025065 5.796050 2.419836 1.445023 13 C 4.033551 2.886470 4.877461 1.401766 2.486865 14 C 2.846975 2.997424 5.891911 2.439368 3.844586 15 C 3.720792 3.816038 5.637384 2.943089 5.041749 16 C 1.735414 4.208409 7.182847 2.951211 4.266593 17 C 1.718991 6.302290 9.547724 5.001588 5.918675 18 C 2.540569 6.318599 8.806929 4.098783 5.320608 19 C 8.194531 11.539028 12.278811 7.984401 9.099828 20 C 3.987154 7.602879 9.507012 4.770139 6.011958 21 C 4.706506 8.671126 10.841312 6.078096 6.976811 22 C 6.080498 9.897079 11.638591 6.961509 7.877667 23 C 6.763040 10.175570 11.235149 6.767999 7.932943 24 C 6.292292 9.286446 9.952601 5.622393 7.096689 25 C 4.975330 7.971320 9.017781 4.492562 6.088460 26 C 5.258596 2.375872 3.621111 2.354234 2.988174 27 C 6.427498 3.624454 2.346125 2.639977 3.601055 28 C 7.596585 4.077685 1.341834 4.024510 4.605662 29 C 7.833841 3.615439 2.349018 4.937371 5.084669 30 C 6.909907 2.342862 3.606159 4.790530 4.668674 31 C 5.585897 1.356201 4.063617 3.680685 3.659309 32 H 8.025286 6.927706 6.686616 4.764127 3.122741 33 H 6.785109 3.404727 4.804530 4.206827 2.134916 34 H 4.161091 4.787426 5.732194 0.972177 3.181396 35 H 2.842365 2.270589 6.225263 3.355505 4.123228 36 H 2.456184 7.211422 10.626234 6.064444 6.843655 37 H 4.434245 8.667277 11.355490 6.574549 7.217308 38 H 6.781109 10.749757 12.675680 7.977837 8.713787 39 H 7.115207 9.737555 9.806052 5.812750 7.433699 40 H 4.912345 7.368253 8.028731 3.656265 5.615107 41 H 6.574014 4.512186 2.589262 2.239648 3.708499 42 H 8.868356 4.502379 2.591690 5.980161 6.046498 43 H 7.344750 2.553842 4.505049 5.759922 5.404794 44 H 4.135851 2.329975 6.124231 3.358679 2.077348 45 H 3.526222 3.860487 6.737902 2.721072 2.040447 46 H 4.215337 4.656490 5.524743 2.599143 5.152855 47 H 3.474397 4.393268 6.614946 3.929788 5.952887 48 H 4.613698 3.486349 4.917081 3.333105 5.240364 6 7 8 9 10 6 N 0.000000 7 N 2.262664 0.000000 8 N 4.436358 6.398690 0.000000 9 N 9.100665 11.175395 7.627112 0.000000 10 C 1.319702 1.359455 5.716786 9.863406 0.000000 11 C 2.204625 1.319012 5.631351 11.256518 2.085750 12 C 2.431241 3.600222 3.344662 9.973173 3.468410 13 C 3.306393 4.366706 2.962414 9.985093 4.271100 14 C 4.622057 5.864311 2.476476 10.042609 5.717489 15 C 5.742130 6.868015 3.183265 10.375343 6.750342 16 C 4.726245 6.417799 1.301851 8.886848 5.984758 17 C 6.033277 8.042590 2.304952 7.760756 7.351773 18 C 5.232259 7.346790 1.379416 6.863846 6.534443 19 C 8.173227 10.307399 6.484822 1.159362 9.022262 20 C 5.595444 7.824907 2.463127 5.389181 6.814848 21 C 6.471135 8.728827 3.725650 4.831378 7.652862 22 C 7.183302 9.437110 4.870667 3.508390 8.254157 23 C 7.121664 9.323011 5.081253 2.595478 8.092805 24 C 6.330896 8.477104 4.247763 3.511521 7.298250 25 C 5.517915 7.689239 2.868519 4.834465 6.619380 26 C 4.024359 4.287791 4.429096 11.333685 4.617014 27 C 4.372377 4.324681 5.201083 11.518772 4.693235 28 C 5.442063 4.869096 6.552455 12.836632 5.519189 29 C 6.135243 5.351606 7.218121 13.914637 6.206358 30 C 5.893326 5.317920 6.687406 13.771203 6.148689 31 C 4.906102 4.807194 5.354916 12.545105 5.404226 32 H 2.098217 2.150218 6.342798 9.564046 1.080496 33 H 3.232648 2.146598 6.114380 12.199571 3.145691 34 H 3.202195 4.927419 1.966957 8.146788 4.305253 35 H 5.104488 6.116491 3.317561 10.935898 6.145191 36 H 6.901384 8.940262 3.346976 7.715106 8.209271 37 H 6.826814 9.047340 4.063609 5.635273 8.037736 38 H 7.997632 10.237825 5.828285 3.487432 9.038719 39 H 6.603597 8.626341 4.888804 3.493184 7.444881 40 H 5.139569 7.188880 2.523455 5.649302 6.210079 41 H 4.155163 4.372854 4.953661 10.722357 4.479245 42 H 7.073238 6.061114 8.293300 14.919024 7.017988 43 H 6.690707 6.008183 7.443089 14.676164 6.926324 44 H 3.255779 3.979208 4.044560 10.890415 4.123819 45 H 2.502208 4.191039 2.731062 9.127007 3.740129 46 H 5.628907 6.876392 3.004039 9.653161 6.615483 47 H 6.645611 7.868825 3.484491 10.566616 7.719404 48 H 6.080883 6.860909 4.186615 11.334584 6.941886 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335038 1.553704 0.000000 14 C 4.762288 2.551283 1.564313 0.000000 15 C 5.832522 3.921639 2.558869 1.535386 0.000000 16 C 5.436205 2.965921 2.521939 1.506183 2.487797 17 C 7.210473 4.769512 4.812011 3.916851 4.686976 18 C 6.649022 4.352050 4.261494 3.669970 4.361521 19 C 10.301148 8.900655 8.905066 8.914985 9.277604 20 C 7.345738 5.317582 5.269188 4.933191 5.495910 21 C 8.312649 6.334467 6.497531 6.138727 6.788562 22 C 9.181213 7.409107 7.562008 7.335787 7.902884 23 C 9.185284 7.609078 7.601170 7.532379 7.942817 24 C 8.317368 6.786558 6.583992 6.592437 6.877318 25 C 7.354948 5.599268 5.334781 5.232539 5.566662 26 C 3.216456 2.511372 1.526211 2.538024 3.006618 27 C 3.576470 3.563378 2.531937 3.630161 3.686265 28 C 4.216822 4.698287 3.806010 4.781121 4.692953 29 C 4.543033 5.059284 4.349487 5.134559 5.135869 30 C 4.259446 4.380660 3.848672 4.428395 4.669388 31 C 3.604052 3.107264 2.563098 3.124892 3.632434 32 H 3.128632 4.454071 5.201069 6.624694 7.603713 33 H 1.080628 2.860857 3.519089 4.817751 5.829478 34 H 4.300658 2.633981 1.925161 2.514949 3.107292 35 H 4.894001 2.756410 2.167180 1.092587 2.155762 36 H 8.136174 5.727791 5.871024 4.953763 5.687155 37 H 8.550237 6.477391 6.781700 6.302555 7.069172 38 H 10.008958 8.260488 8.517874 8.265938 8.884828 39 H 8.570675 7.253443 6.931684 7.069111 7.214306 40 H 6.821363 5.134034 4.631825 4.609522 4.785413 41 H 3.857867 3.799332 2.721951 3.871917 3.835859 42 H 5.366668 6.103461 5.432282 6.186921 6.105216 43 H 4.927921 5.063748 4.697639 5.102209 5.383020 44 H 2.751293 1.090911 2.188851 2.817136 4.234485 45 H 3.312676 1.090596 2.180963 2.755722 4.191764 46 H 5.994927 4.213035 2.775183 2.167290 1.091779 47 H 6.796041 4.718855 3.511424 2.173521 1.092623 48 H 5.799534 4.243883 2.822650 2.173361 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226347 1.365918 0.000000 19 C 7.736826 6.615128 5.704496 0.000000 20 C 3.596078 2.537533 1.474776 4.229825 0.000000 21 C 4.716953 3.036164 2.503727 3.720637 1.399605 22 C 5.972815 4.412452 3.775674 2.454072 2.420640 23 C 6.317480 5.203847 4.268393 1.436118 2.793709 24 C 5.537284 4.937701 3.764160 2.455441 2.420116 25 C 4.154430 3.755252 2.486265 3.722414 1.399143 26 C 3.866660 6.242890 5.754619 10.281944 6.760455 27 C 4.885357 7.247027 6.567761 10.532156 7.383073 28 C 6.141416 8.539994 7.921698 11.870686 8.765046 29 C 6.585709 8.989300 8.557577 12.909207 9.551845 30 C 5.872039 8.206552 7.956228 12.714939 9.086116 31 C 4.524475 6.840038 6.597478 11.468021 7.751236 32 H 6.774258 7.957631 7.052807 8.817743 7.121544 33 H 5.701601 7.617284 7.188126 11.214193 8.035788 34 H 2.487031 4.230376 3.210651 7.090619 3.800921 35 H 2.119606 4.263428 4.327899 9.794804 5.699082 36 H 3.490987 1.079659 2.207286 6.609289 2.937686 37 H 4.822131 2.755167 2.728319 4.586176 2.159833 38 H 6.860822 5.079868 4.649971 2.672749 3.404136 39 H 6.179312 5.874394 4.633311 2.675153 3.403458 40 H 3.774525 4.019671 2.683990 4.596730 2.149218 41 H 4.908763 7.154343 6.300343 9.778838 6.929055 42 H 7.651493 10.057430 9.635903 13.929398 10.624380 43 H 6.513403 8.760475 8.651388 13.601954 9.856104 44 H 3.364985 5.100301 4.957022 9.801789 6.065918 45 H 2.568488 3.917443 3.500344 8.041235 4.420211 46 H 2.772266 4.813563 4.207683 8.592562 5.106641 47 H 2.698922 4.504217 4.415864 9.460012 5.607618 48 H 3.440128 5.718191 5.414437 10.252765 6.540341 21 22 23 24 25 21 C 0.000000 22 C 1.385566 0.000000 23 C 2.408038 1.399150 0.000000 24 C 2.786655 2.423849 1.398580 0.000000 25 C 2.412627 2.787745 2.408693 1.386185 0.000000 26 C 8.013319 9.053788 9.017408 7.926627 6.721381 27 C 8.694423 9.601436 9.366957 8.164406 7.085035 28 C 10.077650 10.985421 10.729356 9.507281 8.451434 29 C 10.826220 11.833641 11.705084 10.538929 9.401805 30 C 10.295020 11.402321 11.435792 10.363556 9.137806 31 C 8.936924 10.068055 10.160388 9.137884 7.880453 32 H 7.866620 8.298106 8.033228 7.295676 6.810117 33 H 9.035062 9.989325 10.047269 9.157550 8.112944 34 H 5.114259 5.997739 5.838563 4.730339 3.554261 35 H 6.792609 8.061657 8.388933 7.537101 6.164110 36 H 2.942413 4.260646 5.270314 5.276432 4.277045 37 H 1.084686 2.134250 3.386452 3.871064 3.400017 38 H 2.148071 1.083980 2.155241 3.405051 3.871687 39 H 3.870662 3.405179 2.154725 1.084020 2.148191 40 H 3.393442 3.871321 3.392270 2.143891 1.083592 41 H 8.259326 9.051473 8.684928 7.429833 6.452130 42 H 11.904643 12.901151 12.745105 11.559589 10.444009 43 H 11.017367 12.176820 12.294196 11.268776 10.010417 44 H 7.000591 8.155030 8.480679 7.729092 6.503632 45 H 5.335897 6.428342 6.731798 6.032479 4.856274 46 H 6.466265 7.451849 7.321269 6.158868 4.928160 47 H 6.815185 7.969874 8.109944 7.133741 5.818883 48 H 7.846009 8.947690 8.940535 7.825766 6.543713 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406103 1.385612 0.000000 29 C 2.823778 2.428194 1.385286 0.000000 30 C 2.442394 2.786109 2.382124 1.390362 0.000000 31 C 1.394684 2.379186 2.721808 2.393473 1.384085 32 H 5.593541 5.534280 6.330391 7.105548 7.152834 33 H 3.019789 3.469912 3.845050 3.858250 3.447567 34 H 3.197825 3.606700 4.991607 5.875736 5.636249 35 H 2.754176 4.036333 4.995218 5.050269 4.094294 36 H 7.295979 8.321807 9.609478 10.027810 9.200223 37 H 8.305015 9.126311 10.494322 11.127832 10.472463 38 H 10.023807 10.615946 12.000473 12.818239 12.341250 39 H 8.158942 8.213334 9.504405 10.629353 10.594965 40 H 5.918717 6.168240 7.513366 8.513089 8.340055 41 H 2.144867 1.081634 2.146936 3.403002 3.867635 42 H 3.906734 3.403310 2.146102 1.083174 2.163144 43 H 3.409244 3.869080 3.379063 2.163221 1.083492 44 H 2.740152 3.975911 4.908955 4.965995 4.040630 45 H 3.460731 4.470268 5.690223 6.117293 5.424850 46 H 3.333229 3.681741 4.779026 5.486142 5.257872 47 H 4.013784 4.746889 5.674782 6.000462 5.437338 48 H 2.671101 3.207157 3.963459 4.282298 3.889884 31 32 33 34 35 31 C 0.000000 32 H 6.445921 0.000000 33 H 2.996523 4.159736 0.000000 34 H 4.437077 4.940047 4.869707 0.000000 35 H 2.818409 7.125862 4.747632 3.513633 0.000000 36 H 7.836496 8.765764 8.550684 5.269054 5.208827 37 H 9.093174 8.317777 9.209973 5.642234 6.802802 38 H 10.992883 9.038415 10.823428 7.017079 8.929172 39 H 9.444557 7.353415 9.433287 5.014785 8.076495 40 H 7.139944 6.469459 7.535222 2.781907 5.624305 41 H 3.366510 5.177288 4.032879 3.162785 4.519476 42 H 3.386873 7.870567 4.620370 6.928486 6.058391 43 H 2.134828 7.948874 3.989404 6.558165 4.566284 44 H 2.807647 5.157436 2.724674 3.622881 2.577298 45 H 4.108340 4.585946 3.808682 2.526634 3.065596 46 H 4.264109 7.361808 6.146348 2.675789 3.060783 47 H 4.441097 8.569627 6.762634 3.924948 2.517527 48 H 3.087297 7.837947 5.632278 3.766508 2.474364 36 37 38 39 40 36 H 0.000000 37 H 2.338982 0.000000 38 H 4.728233 2.460340 0.000000 39 H 6.286910 4.955022 4.298853 0.000000 40 H 4.741806 4.295191 4.955270 2.475042 0.000000 41 H 8.230056 8.803022 10.088258 7.376222 5.490901 42 H 11.091939 12.210984 13.890058 11.609771 9.535767 43 H 9.704490 11.110555 13.083652 11.553025 9.254636 44 H 5.990958 6.998192 8.950596 8.256354 6.085369 45 H 4.823672 5.433597 7.239498 6.611217 4.565851 46 H 5.824985 6.904989 8.480364 6.379072 4.037425 47 H 5.396712 7.009129 8.906317 7.543157 5.144328 48 H 6.716228 8.127362 9.939341 8.087492 5.699611 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521463 0.000000 44 H 4.457426 5.962331 4.521189 0.000000 45 H 4.539035 7.172088 6.078865 1.773605 0.000000 46 H 3.520186 6.447752 6.093001 4.761693 4.400295 47 H 4.914641 6.921920 6.019025 4.921190 4.846908 48 H 3.562750 5.185159 4.589909 4.430101 4.750996 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773421 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329323 0.0729432 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5994439798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5569940114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000121 -0.000023 0.000009 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3643 3432. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2714 2646. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 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 0.000002312 0.000000165 0.000001155 2 9 -0.000000173 0.000000124 0.000000464 3 9 -0.000001889 0.000000840 0.000000783 4 8 -0.000002230 -0.000001154 0.000002664 5 7 -0.000003048 -0.000004140 0.000000944 6 7 0.000000788 -0.000000113 -0.000001046 7 7 -0.000001315 -0.000000767 0.000003982 8 7 0.000001467 -0.000000303 -0.000003920 9 7 -0.000001985 -0.000000967 -0.000003961 10 6 0.000002044 0.000000488 -0.000001584 11 6 0.000005004 0.000001118 0.000001258 12 6 0.000000987 0.000000617 0.000002013 13 6 0.000001954 0.000001795 0.000000734 14 6 0.000001022 0.000000228 0.000002030 15 6 -0.000000210 0.000000679 -0.000001293 16 6 -0.000002925 -0.000000734 -0.000001067 17 6 -0.000003873 -0.000000159 -0.000000519 18 6 -0.000000715 0.000000478 0.000002211 19 6 0.000002864 -0.000004681 0.000005541 20 6 0.000001585 -0.000001812 0.000001330 21 6 0.000001537 -0.000002471 0.000000426 22 6 -0.000002883 0.000000454 -0.000001774 23 6 -0.000000117 0.000000511 -0.000004354 24 6 -0.000001406 -0.000000465 -0.000000675 25 6 -0.000000989 -0.000000703 -0.000000452 26 6 0.000000396 0.000001511 -0.000001010 27 6 -0.000000163 0.000000125 0.000000058 28 6 0.000002715 0.000000967 -0.000001258 29 6 -0.000000371 0.000001169 0.000000602 30 6 0.000000128 0.000000822 0.000001149 31 6 0.000000140 0.000002979 0.000000294 32 1 -0.000001097 -0.000000401 0.000000270 33 1 -0.000000708 0.000000047 -0.000001204 34 1 0.000000399 0.000001202 -0.000001803 35 1 -0.000000414 0.000001513 -0.000000262 36 1 0.000000659 -0.000000155 -0.000000280 37 1 0.000000560 -0.000000934 -0.000000158 38 1 0.000000614 -0.000001554 0.000000023 39 1 0.000001038 -0.000001381 -0.000000900 40 1 -0.000000082 0.000000023 -0.000001281 41 1 -0.000000356 0.000000718 0.000000097 42 1 0.000000180 0.000001027 0.000000017 43 1 -0.000000312 0.000001123 0.000000836 44 1 -0.000000312 0.000000333 0.000000880 45 1 0.000000527 0.000000026 0.000000213 46 1 -0.000000365 0.000000613 -0.000000439 47 1 -0.000000804 0.000000543 -0.000000212 48 1 -0.000000176 0.000000658 -0.000000520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005541 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003956 RMS 0.000000806 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= -6.52D-10 DEPred=-1.49D-09 R= 4.36D-01 Trust test= 4.36D-01 RLast= 6.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00172 0.00293 0.00312 0.00417 Eigenvalues --- 0.00472 0.00684 0.00850 0.00985 0.01427 Eigenvalues --- 0.01517 0.01588 0.01708 0.01808 0.01888 Eigenvalues --- 0.01921 0.02013 0.02023 0.02089 0.02128 Eigenvalues --- 0.02138 0.02192 0.02206 0.02215 0.02253 Eigenvalues --- 0.02300 0.02382 0.02406 0.02560 0.02625 Eigenvalues --- 0.02875 0.02912 0.03228 0.03745 0.04213 Eigenvalues --- 0.04704 0.04786 0.04944 0.05065 0.05480 Eigenvalues --- 0.05575 0.05620 0.05897 0.06267 0.06819 Eigenvalues --- 0.07025 0.07746 0.08099 0.08740 0.11026 Eigenvalues --- 0.11596 0.12375 0.13127 0.13198 0.14024 Eigenvalues --- 0.14687 0.14747 0.15092 0.15525 0.15649 Eigenvalues --- 0.15739 0.15786 0.15862 0.15958 0.16249 Eigenvalues --- 0.16408 0.17325 0.17812 0.18533 0.18838 Eigenvalues --- 0.19615 0.20823 0.20932 0.21605 0.22213 Eigenvalues --- 0.22291 0.22597 0.22761 0.23069 0.23695 Eigenvalues --- 0.24106 0.24803 0.25253 0.26439 0.26743 Eigenvalues --- 0.27022 0.28602 0.29835 0.30224 0.30782 Eigenvalues --- 0.31211 0.32209 0.32546 0.33242 0.33664 Eigenvalues --- 0.34016 0.34298 0.34538 0.34715 0.34969 Eigenvalues --- 0.35091 0.35353 0.35526 0.35549 0.35689 Eigenvalues --- 0.35818 0.35966 0.36237 0.36501 0.36864 Eigenvalues --- 0.37266 0.37750 0.38448 0.39833 0.40069 Eigenvalues --- 0.41326 0.41665 0.42753 0.43857 0.44324 Eigenvalues --- 0.45525 0.46099 0.46646 0.46807 0.47428 Eigenvalues --- 0.48049 0.48283 0.49043 0.49548 0.50204 Eigenvalues --- 0.51097 0.51470 0.54009 0.55132 0.59577 Eigenvalues --- 0.60886 0.65851 1.26882 Eigenvalue 1 is 8.50D-11 Eigenvector: D19 D18 D63 D65 D64 1 -0.24561 -0.23741 0.22314 0.21807 0.20743 D66 D67 D12 D13 D68 1 0.20236 0.20125 0.19925 0.18556 0.18555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 165 164 163 162 161 RFO step: Lambda=-3.47830696D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03684 0.02741 -0.00383 0.91603 0.02354 Iteration 1 RMS(Cart)= 0.00018779 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 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 -0.00001 0.00002 0.00001 3.24844 R3 2.56285 0.00000 0.00000 -0.00001 -0.00001 2.56284 R4 2.53570 0.00000 -0.00001 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83715 0.00000 0.00000 -0.00001 -0.00002 1.83713 R7 2.55464 0.00000 0.00000 0.00002 0.00001 2.55466 R8 2.54388 0.00000 0.00001 -0.00002 -0.00002 2.54386 R9 2.73070 0.00000 -0.00001 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00001 0.00001 2.49389 R11 2.56900 0.00000 -0.00001 0.00001 0.00000 2.56900 R12 2.49257 0.00000 0.00000 -0.00001 -0.00002 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00001 -0.00001 0.00000 2.60672 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R17 2.04209 0.00000 0.00001 -0.00002 -0.00001 2.04208 R18 2.93607 0.00000 -0.00001 0.00002 0.00001 2.93608 R19 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06152 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95612 0.00000 0.00000 -0.00001 -0.00001 2.95611 R22 2.88412 0.00000 0.00001 0.00003 0.00003 2.88415 R23 2.90146 0.00000 0.00000 0.00002 0.00002 2.90148 R24 2.84627 0.00000 0.00000 0.00001 0.00002 2.84629 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00001 0.00001 2.06318 R27 2.06476 0.00000 0.00000 -0.00001 0.00000 2.06476 R28 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06417 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00001 0.00001 2.04027 R31 2.78692 0.00000 0.00001 0.00000 0.00000 2.78693 R32 2.71387 0.00000 0.00001 0.00002 0.00003 2.71390 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64488 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61834 0.00000 -0.00001 0.00001 0.00001 2.61835 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00002 0.00002 2.64295 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00001 0.00001 2.04851 R42 2.04769 0.00000 0.00000 -0.00001 0.00000 2.04769 R43 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63330 R44 2.63557 0.00000 0.00000 0.00002 0.00002 2.63559 R45 2.61843 0.00000 0.00000 0.00001 0.00001 2.61844 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61780 R48 2.62740 0.00000 0.00000 0.00001 0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 -0.00001 -0.00002 2.61553 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00001 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 -0.00002 -0.00001 1.86722 A3 1.91282 0.00000 0.00000 -0.00001 -0.00002 1.91280 A4 2.10681 0.00000 0.00000 0.00004 0.00005 2.10686 A5 2.26124 0.00000 0.00000 -0.00002 -0.00002 2.26122 A6 1.78636 0.00000 0.00000 0.00000 0.00001 1.78636 A7 1.78503 0.00000 0.00000 -0.00001 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01127 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00001 0.00001 2.14994 A12 1.92926 0.00000 0.00000 0.00003 0.00002 1.92928 A13 2.14405 0.00000 0.00000 -0.00001 -0.00001 2.14404 A14 2.20988 0.00000 0.00000 -0.00002 -0.00001 2.20986 A15 1.95485 0.00000 -0.00001 0.00002 0.00001 1.95486 A16 1.90602 0.00000 0.00000 -0.00006 -0.00005 1.90597 A17 1.85572 0.00000 0.00000 0.00006 0.00006 1.85577 A18 1.92853 0.00000 0.00000 -0.00002 -0.00002 1.92851 A19 1.91802 0.00000 0.00000 0.00002 0.00002 1.91804 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89863 A21 1.91666 0.00000 0.00000 0.00001 0.00001 1.91667 A22 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A23 1.86681 0.00000 0.00000 0.00001 0.00001 1.86681 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91666 A25 1.90679 0.00000 0.00001 0.00000 0.00001 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00003 0.00002 1.94222 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 -0.00001 -0.00002 -0.00002 1.88479 A30 1.91555 0.00000 0.00001 -0.00004 -0.00003 1.91552 A31 1.90362 0.00000 0.00000 0.00002 0.00002 1.90364 A32 1.88922 0.00000 0.00000 0.00001 0.00002 1.88924 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92792 A35 1.92803 0.00000 0.00000 0.00001 0.00001 1.92805 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89504 A38 1.89194 0.00000 0.00000 0.00001 0.00001 1.89195 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00001 0.00002 0.00002 2.14173 A41 2.15702 0.00000 -0.00001 -0.00001 -0.00002 2.15700 A42 1.92615 0.00000 0.00000 -0.00002 -0.00002 1.92612 A43 2.11201 0.00000 0.00000 0.00003 0.00003 2.11203 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99304 0.00000 0.00000 0.00002 0.00001 1.99305 A46 2.08164 0.00000 -0.00001 0.00004 0.00004 2.08168 A47 2.20844 0.00000 0.00001 -0.00006 -0.00005 2.20839 A48 2.11428 0.00000 0.00000 -0.00002 -0.00002 2.11426 A49 2.09035 0.00000 0.00000 0.00001 0.00001 2.09036 A50 2.07855 0.00000 0.00000 0.00001 0.00001 2.07856 A51 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A52 2.09870 0.00000 0.00000 -0.00001 -0.00001 2.09869 A53 2.07749 0.00000 0.00000 0.00002 0.00001 2.07750 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00001 -0.00001 0.00000 2.10113 A56 2.09279 0.00000 -0.00001 0.00001 0.00000 2.09279 A57 2.09240 0.00000 0.00000 -0.00003 -0.00003 2.09237 A58 2.09503 0.00000 0.00000 0.00004 0.00004 2.09507 A59 2.09575 0.00000 0.00000 0.00000 -0.00001 2.09574 A60 2.09011 0.00000 0.00000 0.00001 0.00001 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 -0.00001 -0.00001 2.10585 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09383 A66 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00001 0.00001 2.14017 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 -0.00001 -0.00002 2.08729 A71 2.10241 0.00000 0.00000 0.00001 0.00001 2.10242 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12020 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00001 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11988 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00001 0.00001 2.05093 A83 2.14730 0.00000 0.00000 0.00000 -0.00001 2.14729 A84 3.14008 0.00000 0.00002 -0.00009 -0.00007 3.14001 A85 3.14381 0.00000 0.00001 -0.00007 -0.00006 3.14375 D1 -0.00064 0.00000 0.00000 -0.00002 -0.00002 -0.00065 D2 3.12909 0.00000 0.00003 0.00000 0.00003 3.12912 D3 0.00839 0.00000 0.00001 0.00001 0.00001 0.00840 D4 -3.11023 0.00000 -0.00001 0.00001 0.00000 -3.11023 D5 1.21052 0.00000 -0.00001 0.00009 0.00007 1.21060 D6 -0.90690 0.00000 0.00000 0.00009 0.00009 -0.90681 D7 -3.00543 0.00000 0.00000 0.00009 0.00009 -3.00534 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08183 0.00000 0.00006 0.00009 0.00015 3.08199 D10 -0.00844 0.00000 -0.00001 -0.00003 -0.00004 -0.00848 D11 3.13700 0.00000 -0.00002 -0.00002 -0.00004 3.13696 D12 -3.07594 0.00000 -0.00007 -0.00014 -0.00021 -3.07615 D13 0.06950 0.00000 -0.00009 -0.00013 -0.00022 0.06928 D14 -1.60696 0.00000 -0.00005 -0.00001 -0.00006 -1.60702 D15 2.53415 0.00000 -0.00005 0.00004 0.00000 2.53415 D16 0.48836 0.00000 -0.00005 0.00005 0.00000 0.48837 D17 1.45344 0.00000 0.00002 0.00010 0.00013 1.45356 D18 -0.68864 0.00000 0.00002 0.00016 0.00018 -0.68845 D19 -2.73443 0.00000 0.00002 0.00017 0.00019 -2.73424 D20 -0.00301 0.00000 0.00000 0.00004 0.00004 -0.00298 D21 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D22 -0.00181 0.00000 -0.00001 -0.00006 -0.00006 -0.00187 D23 -3.13647 0.00000 0.00001 -0.00002 -0.00001 -3.13648 D24 0.00605 0.00000 0.00001 0.00005 0.00006 0.00611 D25 -3.13957 0.00000 0.00003 0.00004 0.00006 -3.13951 D26 -0.00732 0.00000 -0.00001 0.00002 0.00001 -0.00731 D27 -3.13693 0.00000 -0.00004 0.00001 -0.00003 -3.13696 D28 0.01420 0.00000 0.00001 -0.00002 0.00000 0.01420 D29 -3.13897 0.00000 0.00001 0.00001 0.00002 -3.13895 D30 0.92556 0.00000 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-3.14105 0.00000 -0.00002 0.00003 0.00001 -3.14104 D50 2.03794 0.00000 0.00002 0.00002 0.00003 2.03798 D51 -1.06740 0.00000 -0.00001 0.00004 0.00003 -1.06738 D52 -2.13565 0.00000 0.00002 0.00001 0.00002 -2.13562 D53 1.04219 0.00000 -0.00001 0.00003 0.00002 1.04221 D54 1.00219 0.00000 0.00000 0.00004 0.00004 1.00223 D55 3.10024 0.00000 0.00000 0.00004 0.00004 3.10028 D56 -1.08982 0.00000 0.00000 0.00004 0.00005 -1.08978 D57 -1.13642 0.00000 0.00000 0.00005 0.00005 -1.13637 D58 0.96163 0.00000 0.00000 0.00005 0.00005 0.96168 D59 3.05475 0.00000 0.00000 0.00005 0.00005 3.05480 D60 3.07976 0.00000 -0.00001 0.00005 0.00004 3.07980 D61 -1.10537 0.00000 -0.00001 0.00005 0.00003 -1.10533 D62 0.98775 0.00000 -0.00001 0.00005 0.00004 0.98779 D63 2.36331 0.00000 -0.00004 -0.00014 -0.00018 2.36314 D64 -0.79132 0.00000 0.00000 -0.00012 -0.00013 -0.79145 D65 -1.77244 0.00000 -0.00004 -0.00013 -0.00017 -1.77261 D66 1.35610 0.00000 0.00000 -0.00012 -0.00012 1.35599 D67 0.30344 0.00000 -0.00003 -0.00012 -0.00016 0.30329 D68 -2.85119 0.00000 0.00001 -0.00011 -0.00010 -2.85130 D69 -0.01438 0.00000 -0.00001 0.00000 -0.00001 -0.01439 D70 3.13978 0.00000 -0.00001 -0.00002 -0.00004 3.13974 D71 3.10200 0.00000 0.00001 0.00000 0.00000 3.10201 D72 -0.02702 0.00000 0.00000 -0.00003 -0.00003 -0.02704 D73 2.82932 0.00000 0.00009 -0.00003 0.00006 2.82938 D74 -0.31157 0.00000 0.00009 0.00001 0.00011 -0.31146 D75 -0.32542 0.00000 0.00009 0.00000 0.00009 -0.32533 D76 2.81688 0.00000 0.00010 0.00004 0.00014 2.81702 D77 3.12944 0.00000 0.00000 -0.00003 -0.00003 3.12941 D78 -0.03278 0.00000 0.00000 0.00001 0.00001 -0.03277 D79 -0.01286 0.00000 -0.00001 -0.00007 -0.00008 -0.01293 D80 3.10811 0.00000 -0.00001 -0.00003 -0.00004 3.10807 D81 -3.13303 0.00000 0.00000 -0.00006 -0.00006 -3.13310 D82 0.00338 0.00000 0.00001 0.00004 0.00004 0.00342 D83 0.00925 0.00000 0.00001 -0.00002 -0.00002 0.00924 D84 -3.13752 0.00000 0.00001 0.00008 0.00009 -3.13743 D85 0.00728 0.00000 0.00000 0.00011 0.00011 0.00739 D86 3.13869 0.00000 0.00000 0.00002 0.00002 3.13871 D87 -3.11393 0.00000 0.00000 0.00007 0.00007 -3.11386 D88 0.01748 0.00000 0.00000 -0.00002 -0.00001 0.01746 D89 3.14006 0.00000 0.00004 -0.00010 -0.00006 3.14000 D90 0.00200 0.00000 0.00001 -0.00005 -0.00004 0.00196 D91 0.00861 0.00000 0.00003 -0.00001 0.00002 0.00863 D92 -3.12945 0.00000 0.00001 0.00003 0.00004 -3.12941 D93 3.13958 0.00000 -0.00004 0.00001 -0.00003 3.13955 D94 0.00023 0.00000 -0.00003 0.00000 -0.00004 0.00019 D95 -0.00555 0.00000 -0.00001 -0.00004 -0.00005 -0.00560 D96 3.13829 0.00000 -0.00001 -0.00005 -0.00006 3.13823 D97 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D98 -3.13653 0.00000 -0.00001 -0.00002 -0.00003 -3.13656 D99 3.13919 0.00000 0.00000 0.00009 0.00009 3.13928 D100 0.00281 0.00000 -0.00001 -0.00001 -0.00002 0.00279 D101 -3.10659 0.00000 -0.00004 0.00004 0.00000 -3.10659 D102 0.02496 0.00000 -0.00003 0.00005 0.00002 0.02498 D103 0.00070 0.00000 -0.00001 0.00002 0.00001 0.00071 D104 3.13224 0.00000 0.00000 0.00003 0.00003 3.13227 D105 -0.02621 0.00000 0.00001 -0.00004 -0.00003 -0.02624 D106 3.10454 0.00000 0.00004 -0.00002 0.00002 3.10456 D107 -3.13260 0.00000 -0.00002 -0.00002 -0.00004 -3.13264 D108 -0.00185 0.00000 0.00002 0.00000 0.00002 -0.00183 D109 3.14066 0.00000 0.00002 0.00000 0.00002 3.14068 D110 0.00094 0.00000 0.00000 -0.00002 -0.00002 0.00092 D111 0.00921 0.00000 0.00001 -0.00002 -0.00001 0.00920 D112 -3.13052 0.00000 -0.00001 -0.00003 -0.00004 -3.13056 D113 -3.14119 0.00000 -0.00001 -0.00001 -0.00002 -3.14121 D114 -0.00108 0.00000 0.00000 0.00001 0.00001 -0.00108 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13863 0.00000 0.00002 0.00002 0.00004 3.13868 D117 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D118 3.14132 0.00000 0.00001 0.00000 0.00001 3.14133 D119 -3.13974 0.00000 -0.00001 -0.00001 -0.00002 -3.13976 D120 0.00123 0.00000 0.00000 -0.00002 -0.00002 0.00122 D121 3.13229 0.00000 0.00002 0.00000 0.00003 3.13231 D122 0.00134 0.00000 -0.00001 -0.00001 -0.00003 0.00131 D123 -0.00870 0.00000 0.00001 0.00002 0.00003 -0.00867 D124 -3.13965 0.00000 -0.00003 0.00000 -0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001229 0.000006 NO RMS Displacement 0.000188 0.000004 NO Predicted change in Energy=-8.595655D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988373 7.925428 6.666906 2 9 0 -2.032066 10.800147 2.837327 3 9 0 2.387701 9.510111 -0.021455 4 8 0 1.075959 8.398697 4.442623 5 7 0 1.120292 11.153942 5.092846 6 7 0 2.125851 10.891213 5.957350 7 7 0 2.739433 12.500117 4.489498 8 7 0 -0.505120 7.357727 6.483459 9 7 0 3.779117 4.284567 11.994836 10 6 0 3.068283 11.722993 5.555357 11 6 0 1.507980 12.107960 4.225856 12 6 0 -0.107232 10.392708 5.135193 13 6 0 -0.066016 9.168024 4.179968 14 6 0 -1.360445 8.308937 4.362960 15 6 0 -1.357633 7.090883 3.428199 16 6 0 -1.491056 7.853127 5.792572 17 6 0 -2.205237 7.240872 8.035496 18 6 0 -0.886310 7.012495 7.763417 19 6 0 2.992889 4.749722 11.280976 20 6 0 0.113095 6.437891 8.683195 21 6 0 -0.103984 6.415749 10.065689 22 6 0 0.834599 5.860731 10.920568 23 6 0 2.016529 5.324190 10.398259 24 6 0 2.249060 5.350895 9.019395 25 6 0 1.301561 5.904621 8.172548 26 6 0 0.048646 9.657461 2.738899 27 6 0 1.174582 9.344533 1.979859 28 6 0 1.292283 9.826354 0.686052 29 6 0 0.322445 10.622760 0.099401 30 6 0 -0.806420 10.941923 0.845676 31 6 0 -0.921948 10.458229 2.137327 32 1 0 4.026117 11.775789 6.052594 33 1 0 0.868337 12.478595 3.437675 34 1 0 0.945596 7.984773 5.312556 35 1 0 -2.220395 8.939516 4.125049 36 1 0 -2.753043 7.028151 8.941218 37 1 0 -1.004511 6.851950 10.484411 38 1 0 0.662265 5.848795 11.990697 39 1 0 3.167153 4.937224 8.618035 40 1 0 1.476071 5.922905 7.103258 41 1 0 1.956079 8.733204 2.410519 42 1 0 0.450983 10.982970 -0.914006 43 1 0 -1.596922 11.561104 0.438645 44 1 0 -0.943541 11.046091 4.882688 45 1 0 -0.223630 10.055730 6.165867 46 1 0 -0.469820 6.482078 3.610247 47 1 0 -2.246566 6.478251 3.596428 48 1 0 -1.352001 7.410873 2.383825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883053 0.000000 3 F 8.726257 5.419518 0.000000 4 O 4.657276 4.243084 4.783712 0.000000 5 N 5.457297 3.892287 5.519473 2.831277 0.000000 6 N 5.954380 5.199145 6.141833 3.099889 1.351866 7 N 7.647003 5.327924 5.423333 4.426171 2.190396 8 N 2.553916 5.241765 7.437411 2.783603 4.357409 9 N 9.351024 12.652376 13.177011 9.014935 10.094312 10 C 7.234647 5.852597 6.038284 4.032180 2.081443 11 C 6.608289 4.021233 5.055925 3.740623 1.346152 12 C 4.090793 3.025092 5.796092 2.419850 1.445020 13 C 4.033494 2.886497 4.877469 1.401770 2.486874 14 C 2.846997 2.997459 5.891903 2.439358 3.844585 15 C 3.720887 3.816101 5.637402 2.943094 5.041785 16 C 1.735409 4.208455 7.182845 2.951199 4.266629 17 C 1.718999 6.302332 9.547722 5.001555 5.918653 18 C 2.540562 6.318657 8.806899 4.098748 5.320713 19 C 8.194526 11.539195 12.278945 7.984530 9.100198 20 C 3.987141 7.602971 9.507014 4.770149 6.012170 21 C 4.706438 8.671197 10.841312 6.078093 6.976997 22 C 6.080439 9.897191 11.638642 6.961559 7.877947 23 C 6.763023 10.175702 11.235219 6.768077 7.933262 24 C 6.292307 9.286568 9.952651 5.622464 7.096989 25 C 4.975355 7.971438 9.017812 4.492622 6.088742 26 C 5.258579 2.375875 3.621111 2.354259 2.988134 27 C 6.427477 3.624453 2.346131 2.639989 3.601055 28 C 7.596588 4.077690 1.341833 4.024528 4.605638 29 C 7.833851 3.615443 2.349016 4.937389 5.084604 30 C 6.909911 2.342858 3.606162 4.790550 4.668578 31 C 5.585899 1.356197 4.063624 3.680719 3.659214 32 H 8.025318 6.927583 6.686686 4.764471 3.122760 33 H 6.784797 3.404400 4.804783 4.206970 2.134895 34 H 4.160997 4.787438 5.732190 0.972169 3.181575 35 H 2.842393 2.270604 6.225241 3.355486 4.123166 36 H 2.456213 7.211466 10.626236 6.064405 6.843598 37 H 4.434119 8.667296 11.355446 6.574495 7.217402 38 H 6.781026 10.749860 12.675731 7.977880 8.714053 39 H 7.115249 9.737675 9.806101 5.812826 7.433987 40 H 4.912409 7.368357 8.028739 3.656312 5.615343 41 H 6.573959 4.512175 2.589282 2.239632 3.708556 42 H 8.868368 4.502384 2.591686 5.980178 6.046443 43 H 7.344760 2.553837 4.505051 5.759943 5.404685 44 H 4.135615 2.329995 6.124298 3.358680 2.077307 45 H 3.526050 3.860541 6.737931 2.721078 2.040483 46 H 4.215392 4.656580 5.524823 2.599175 5.152947 47 H 3.474541 4.393294 6.614959 3.929800 5.952905 48 H 4.613811 3.486449 4.917067 3.333082 5.240380 6 7 8 9 10 6 N 0.000000 7 N 2.262663 0.000000 8 N 4.436702 6.398999 0.000000 9 N 9.101226 11.176150 7.627206 0.000000 10 C 1.319710 1.359456 5.717178 9.864196 0.000000 11 C 2.204611 1.319004 5.631524 11.257024 2.085742 12 C 2.431277 3.600222 3.344734 9.973355 3.468442 13 C 3.306471 4.366830 2.962442 9.985258 4.271229 14 C 4.622173 5.864384 2.476469 10.042718 5.717623 15 C 5.742279 6.868195 3.183174 10.375398 6.750553 16 C 4.726429 6.417909 1.301851 8.886924 5.984956 17 C 6.033408 8.042607 2.304967 7.760710 7.351906 18 C 5.232538 7.347010 1.379414 6.863870 6.534763 19 C 8.173779 10.308106 6.484899 1.159362 9.023021 20 C 5.595847 7.825301 2.463154 5.389201 6.815336 21 C 6.471506 8.729173 3.725668 4.831359 7.653313 22 C 7.183775 9.437612 4.870706 3.508352 8.254753 23 C 7.122175 9.323625 5.081303 2.595495 8.093489 24 C 6.331384 8.477724 4.247805 3.511607 7.298925 25 C 5.518393 7.689792 2.868559 4.834537 6.620003 26 C 4.024345 4.287846 4.429127 11.333878 4.617041 27 C 4.372364 4.324899 5.201079 11.518969 4.693332 28 C 5.441998 4.869235 6.552458 12.836836 5.519198 29 C 6.135137 5.351565 7.218137 13.914836 6.206254 30 C 5.893216 5.317751 6.687439 13.771395 6.148535 31 C 4.906030 4.807050 5.354972 12.545302 5.404119 32 H 2.098227 2.150227 6.343266 9.565022 1.080499 33 H 3.232628 2.146578 6.114448 12.199990 3.145676 34 H 3.202523 4.927840 1.966921 8.146977 4.305698 35 H 5.104537 6.116420 3.317578 10.936007 6.145213 36 H 6.901473 8.940219 3.346992 7.714983 8.209350 37 H 6.827086 9.047535 4.063596 5.635241 8.038052 38 H 7.998084 10.238296 5.828321 3.487348 9.039288 39 H 6.604055 8.626999 4.888848 3.493315 7.445564 40 H 5.139981 7.189405 2.523486 5.649399 6.210648 41 H 4.155218 4.373263 4.953613 10.722545 4.479491 42 H 7.073127 6.061071 8.293311 14.919225 7.017873 43 H 6.690583 6.007922 7.443130 14.676353 6.926117 44 H 3.255772 3.979081 4.044591 10.890563 4.123762 45 H 2.502314 4.191060 2.731176 9.127168 3.740211 46 H 5.629110 6.876713 3.003890 9.653179 6.615800 47 H 6.645767 7.868966 3.484402 10.566663 7.719607 48 H 6.080978 6.861056 4.186530 11.334624 6.942039 11 12 13 14 15 11 C 0.000000 12 C 2.525449 0.000000 13 C 3.335085 1.553707 0.000000 14 C 4.762272 2.551272 1.564309 0.000000 15 C 5.832585 3.921655 2.558894 1.535396 0.000000 16 C 5.436213 2.965904 2.521940 1.506191 2.487786 17 C 7.210401 4.769429 4.811993 3.916881 4.687015 18 C 6.649115 4.352053 4.261490 3.669970 4.361468 19 C 10.301618 8.900825 8.905201 8.915070 9.277617 20 C 7.345969 5.317654 5.269228 4.933211 5.495855 21 C 8.312842 6.334508 6.497551 6.138727 6.788498 22 C 9.181530 7.409212 7.562076 7.335813 7.902832 23 C 9.185680 7.609211 7.601263 7.532430 7.942789 24 C 8.317760 6.786679 6.584079 6.592490 6.877300 25 C 7.355297 5.599388 5.334862 5.232587 5.566630 26 C 3.216464 2.511396 1.526229 2.538036 3.006671 27 C 3.576617 3.563405 2.531940 3.630151 3.686291 28 C 4.216926 4.698325 3.806025 4.781127 4.692997 29 C 4.543010 5.059323 4.349504 5.134572 5.135923 30 C 4.259308 4.380691 3.848690 4.428413 4.669450 31 C 3.603903 3.107291 2.563129 3.124928 3.632518 32 H 3.128630 4.454111 5.201223 6.624875 7.603982 33 H 1.080622 2.860809 3.519076 4.817641 5.829448 34 H 4.300914 2.634018 1.925149 2.514884 3.107202 35 H 4.893871 2.756377 2.167159 1.092586 2.155783 36 H 8.136056 5.727686 5.871003 4.953805 5.687221 37 H 8.550308 6.477361 6.781664 6.302512 7.069081 38 H 10.009252 8.260581 8.517932 8.265956 8.884770 39 H 8.571087 7.253557 6.931773 7.069176 7.214314 40 H 6.821683 5.134128 4.631895 4.609578 4.785406 41 H 3.858137 3.799349 2.721927 3.871868 3.835828 42 H 5.366659 6.103509 5.432300 6.186929 6.105258 43 H 4.927721 5.063782 4.697659 5.102230 5.383081 44 H 2.751172 1.090909 2.188836 2.817079 4.234463 45 H 3.312667 1.090592 2.180977 2.755741 4.191790 46 H 5.995099 4.213070 2.775237 2.167303 1.091786 47 H 6.796059 4.718847 3.511437 2.173521 1.092621 48 H 5.799585 4.243915 2.822669 2.173376 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.432205 0.000000 18 C 2.226345 1.365925 0.000000 19 C 7.736890 6.615095 5.704520 0.000000 20 C 3.596095 2.537510 1.474778 4.229845 0.000000 21 C 4.716943 3.036079 2.503716 3.720644 1.399608 22 C 5.972827 4.412373 3.775671 2.454068 2.420644 23 C 6.317517 5.203809 4.268399 1.436135 2.793713 24 C 5.537329 4.937695 3.764164 2.455492 2.420110 25 C 4.154476 3.755261 2.486272 3.722460 1.399139 26 C 3.866681 6.242902 5.754630 10.282098 6.760506 27 C 4.885356 7.247021 6.567742 10.532299 7.383092 28 C 6.141429 8.540006 7.921690 11.870832 8.765071 29 C 6.585730 8.989324 8.557584 12.909355 9.551883 30 C 5.872066 8.206581 7.956251 12.715092 9.086172 31 C 4.524517 6.840074 6.597518 11.468187 7.751311 32 H 6.774517 7.957836 7.053213 8.818682 7.122145 33 H 5.701511 7.617123 7.188121 11.214570 8.035918 34 H 2.486969 4.230312 3.210596 7.090768 3.800935 35 H 2.119625 4.263475 4.327923 9.794896 5.699123 36 H 3.491012 1.079664 2.207295 6.609194 2.937640 37 H 4.822077 2.755029 2.728287 4.586185 2.159830 38 H 6.860823 5.079770 4.649965 2.672728 3.404143 39 H 6.179372 5.874412 4.633323 2.675216 3.403457 40 H 3.774586 4.019718 2.684001 4.596784 2.149213 41 H 4.908723 7.154298 6.300281 9.778962 6.929034 42 H 7.651511 10.057455 9.635907 13.929546 10.624415 43 H 6.513435 8.760513 8.651422 13.602111 9.856169 44 H 3.364919 5.100174 4.956993 9.801930 6.065958 45 H 2.568497 3.917360 3.500370 8.041396 4.420304 46 H 2.772227 4.813551 4.207568 8.592525 5.106520 47 H 2.698913 4.504289 4.415825 9.460019 5.607569 48 H 3.440128 5.718242 5.414387 10.252760 6.540280 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.408045 1.399157 0.000000 24 C 2.786657 2.423859 1.398589 0.000000 25 C 2.412632 2.787758 2.408707 1.386187 0.000000 26 C 8.013354 9.053872 9.017516 7.926724 6.721469 27 C 8.694433 9.601498 9.367043 8.164479 7.085091 28 C 10.077667 10.985489 10.729444 9.507353 8.451491 29 C 10.826249 11.833718 11.705180 10.539008 9.401872 30 C 10.295062 11.402408 11.435899 10.363649 9.137890 31 C 8.936980 10.068156 10.160511 9.137997 7.880559 32 H 7.867190 8.298847 8.034076 7.296513 6.810875 33 H 9.035157 9.989542 10.047566 9.157843 8.113189 34 H 5.114266 5.997806 5.838662 4.730431 3.554335 35 H 6.792628 8.061699 8.388997 7.537164 6.164171 36 H 2.942275 4.260502 5.270224 5.276394 4.277030 37 H 1.084688 2.134262 3.386466 3.871067 3.400016 38 H 2.148076 1.083982 2.155249 3.405063 3.871702 39 H 3.870669 3.405192 2.154734 1.084025 2.148197 40 H 3.393444 3.871332 3.392283 2.143895 1.083590 41 H 8.259302 9.051506 8.684988 7.429878 6.452150 42 H 11.904671 12.901226 12.745197 11.559662 10.444069 43 H 11.017418 12.176915 12.294309 11.268874 10.010507 44 H 7.000601 8.155105 8.480783 7.729185 6.503720 45 H 5.335952 6.428456 6.731933 6.032602 4.856406 46 H 6.466140 7.451737 7.321184 6.158795 4.928066 47 H 6.815122 7.969814 8.109915 7.133733 5.818859 48 H 7.845944 8.947633 8.940491 7.825722 6.543661 26 27 28 29 30 26 C 0.000000 27 C 1.393484 0.000000 28 C 2.406105 1.385619 0.000000 29 C 2.823777 2.428193 1.385283 0.000000 30 C 2.442391 2.786106 2.382126 1.390369 0.000000 31 C 1.394693 2.379191 2.721816 2.393475 1.384077 32 H 5.593582 5.534386 6.330396 7.105432 7.152673 33 H 3.019765 3.470066 3.845197 3.858263 3.447409 34 H 3.197830 3.606696 4.991608 5.875736 5.636250 35 H 2.754161 4.036304 4.995207 5.050266 4.094294 36 H 7.295991 8.321802 9.609494 10.027839 9.200258 37 H 8.304997 9.126271 10.494293 11.127814 10.472455 38 H 10.023883 10.616004 12.000537 12.818312 12.341332 39 H 8.159041 8.213409 9.504477 10.629431 10.595057 40 H 5.918790 6.168278 7.513403 8.513137 8.340122 41 H 2.144852 1.081634 2.146949 3.403006 3.867632 42 H 3.906733 3.403310 2.146097 1.083175 2.163152 43 H 3.409240 3.869077 3.379064 2.163225 1.083491 44 H 2.740175 3.975948 4.909014 4.966061 4.040683 45 H 3.460760 4.470287 5.690253 6.117330 5.424888 46 H 3.333333 3.681830 4.779132 5.486252 5.257981 47 H 4.013817 4.746907 5.674816 6.000497 5.437373 48 H 2.671150 3.207156 3.963486 4.282356 3.889971 31 32 33 34 35 31 C 0.000000 32 H 6.445822 0.000000 33 H 2.996315 4.159725 0.000000 34 H 4.437091 4.940553 4.869865 0.000000 35 H 2.818420 7.125923 4.747402 3.513574 0.000000 36 H 7.836534 8.765913 8.550481 5.268989 5.208888 37 H 9.093177 8.318197 9.209950 5.642188 6.802778 38 H 10.992975 9.039127 10.823627 7.017139 8.929205 39 H 9.444671 7.354269 9.433608 5.014884 8.076567 40 H 7.140037 6.470152 7.535444 2.781963 5.624369 41 H 3.366509 5.177556 4.033137 3.162759 4.519415 42 H 3.386876 7.870429 4.620412 6.928485 6.058386 43 H 2.134817 7.948653 3.989169 6.558166 4.566291 44 H 2.807678 5.157387 2.724524 3.622884 2.577214 45 H 4.108380 4.586042 3.808635 2.526676 3.065606 46 H 4.264233 7.362193 6.146435 2.675697 3.060806 47 H 4.441150 8.569901 6.762540 3.924869 2.517529 48 H 3.087407 7.838144 5.632255 3.766401 2.474412 36 37 38 39 40 36 H 0.000000 37 H 2.338772 0.000000 38 H 4.728058 2.460358 0.000000 39 H 6.286903 4.955029 4.298869 0.000000 40 H 4.741843 4.295184 4.955283 2.475050 0.000000 41 H 8.230010 8.802950 10.088289 7.376273 5.490900 42 H 11.091971 12.210966 13.890131 11.609841 9.535805 43 H 9.704536 11.110557 13.083742 11.553121 9.254709 44 H 5.990810 6.998131 8.950659 8.256444 6.085433 45 H 4.823561 5.433581 7.239596 6.611326 4.565953 46 H 5.824994 6.904841 8.480248 6.379035 4.037362 47 H 5.396822 7.009041 8.906248 7.543185 5.144345 48 H 6.716308 8.127277 9.939282 8.087463 5.699569 41 42 43 44 45 41 H 0.000000 42 H 4.287101 0.000000 43 H 4.950669 2.521472 0.000000 44 H 4.457451 5.962411 4.521246 0.000000 45 H 4.539036 7.172132 6.078911 1.773594 0.000000 46 H 3.520213 6.447850 6.093104 4.761694 4.400317 47 H 4.914613 6.921942 6.019055 4.921128 4.846921 48 H 3.562677 5.185202 4.590002 4.430120 4.751034 46 47 48 46 H 0.000000 47 H 1.776803 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329325 0.0729397 0.0654493 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5819829460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5395332987 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000200 0.000036 -0.000006 Rot= 1.000000 0.000000 -0.000001 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001474 -0.000001774 0.000003229 2 9 -0.000001480 0.000002246 0.000002552 3 9 -0.000001087 0.000001245 0.000001114 4 8 -0.000002465 0.000007228 -0.000005038 5 7 0.000010100 -0.000006805 0.000011323 6 7 0.000001516 -0.000001235 -0.000001341 7 7 0.000010246 -0.000008844 0.000000627 8 7 0.000004103 -0.000002727 0.000000316 9 7 -0.000001877 -0.000003040 -0.000006032 10 6 -0.000009197 0.000000281 0.000004242 11 6 -0.000002877 0.000010786 -0.000003402 12 6 0.000001379 -0.000000339 -0.000010220 13 6 0.000003266 0.000000557 -0.000003303 14 6 -0.000002299 -0.000005390 0.000003043 15 6 0.000004900 0.000003741 0.000002145 16 6 -0.000002192 0.000004344 -0.000002061 17 6 0.000001796 0.000001767 -0.000009837 18 6 -0.000007815 -0.000000017 0.000010206 19 6 -0.000004012 0.000003513 -0.000001787 20 6 -0.000000087 0.000003274 0.000000470 21 6 0.000001994 -0.000009874 0.000000069 22 6 0.000000773 0.000006607 -0.000005277 23 6 0.000000289 -0.000002506 -0.000003227 24 6 0.000001714 -0.000005376 0.000006040 25 6 0.000004719 0.000004031 0.000003977 26 6 -0.000004291 0.000002601 0.000006877 27 6 0.000001513 0.000000850 -0.000003032 28 6 0.000001065 -0.000002833 0.000002346 29 6 -0.000003695 0.000002008 0.000001474 30 6 0.000003447 0.000003489 -0.000005029 31 6 0.000004730 -0.000007588 0.000005790 32 1 -0.000003130 -0.000000775 -0.000001181 33 1 -0.000004340 0.000003708 -0.000003614 34 1 0.000001487 -0.000003384 0.000005507 35 1 -0.000002473 -0.000000918 -0.000000038 36 1 0.000000574 0.000001201 -0.000005039 37 1 0.000002745 -0.000002707 0.000001158 38 1 0.000000464 -0.000002589 -0.000001325 39 1 -0.000002427 -0.000001815 0.000000118 40 1 -0.000000709 -0.000002693 -0.000003012 41 1 0.000001520 0.000001450 -0.000000762 42 1 -0.000000077 0.000001890 0.000000962 43 1 -0.000000632 0.000001584 0.000000061 44 1 -0.000004328 0.000000093 0.000001464 45 1 0.000004740 -0.000000750 0.000002652 46 1 -0.000004068 0.000003261 -0.000000637 47 1 -0.000001278 -0.000000048 -0.000000404 48 1 -0.000000773 0.000002270 -0.000002164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011323 RMS 0.000004025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012825 RMS 0.000002879 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= 5.57D-09 DEPred=-8.60D-10 R=-6.48D+00 Trust test=-6.48D+00 RLast= 7.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00172 0.00252 0.00363 0.00372 Eigenvalues --- 0.00456 0.00591 0.00850 0.01058 0.01399 Eigenvalues --- 0.01530 0.01694 0.01775 0.01854 0.01893 Eigenvalues --- 0.01937 0.02016 0.02090 0.02097 0.02135 Eigenvalues --- 0.02150 0.02193 0.02207 0.02237 0.02258 Eigenvalues --- 0.02305 0.02382 0.02436 0.02550 0.02621 Eigenvalues --- 0.02803 0.02898 0.03200 0.04097 0.04564 Eigenvalues --- 0.04742 0.04782 0.05084 0.05292 0.05493 Eigenvalues --- 0.05588 0.05646 0.06066 0.06787 0.06949 Eigenvalues --- 0.07175 0.07761 0.08038 0.08791 0.10765 Eigenvalues --- 0.11886 0.12530 0.13142 0.13449 0.14100 Eigenvalues --- 0.14704 0.15071 0.15213 0.15519 0.15645 Eigenvalues --- 0.15666 0.15794 0.15949 0.15992 0.16356 Eigenvalues --- 0.16413 0.17149 0.17653 0.18565 0.19037 Eigenvalues --- 0.20401 0.20677 0.21111 0.21498 0.22015 Eigenvalues --- 0.22312 0.22516 0.22751 0.22978 0.23701 Eigenvalues --- 0.23936 0.24621 0.25133 0.25580 0.26710 Eigenvalues --- 0.27479 0.27800 0.29905 0.30233 0.30994 Eigenvalues --- 0.31234 0.32389 0.32536 0.33443 0.33737 Eigenvalues --- 0.33910 0.34386 0.34533 0.34673 0.34982 Eigenvalues --- 0.35087 0.35362 0.35473 0.35537 0.35657 Eigenvalues --- 0.35731 0.35923 0.36188 0.36483 0.36569 Eigenvalues --- 0.37275 0.37725 0.38517 0.39657 0.40097 Eigenvalues --- 0.41628 0.41760 0.42811 0.43963 0.44662 Eigenvalues --- 0.44851 0.45593 0.46668 0.46974 0.47593 Eigenvalues --- 0.48046 0.48525 0.49011 0.49626 0.50257 Eigenvalues --- 0.51120 0.51264 0.54121 0.55252 0.59313 Eigenvalues --- 0.60933 0.66002 1.26926 Eigenvalue 1 is 4.58D-10 Eigenvector: D6 D5 D7 D73 D35 1 -0.19573 -0.19431 -0.19252 -0.17770 0.17563 D34 D13 D50 D33 D32 1 0.17531 0.16772 0.16033 0.15656 0.15510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 166 165 164 163 162 RFO step: Lambda=-4.21776426D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01887 0.10415 0.07782 0.47715 0.32202 Iteration 1 RMS(Cart)= 0.00017227 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24844 0.00000 -0.00002 0.00000 -0.00002 3.24841 R3 2.56284 0.00000 0.00001 0.00000 0.00000 2.56284 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64896 0.00000 -0.00001 0.00001 -0.00001 2.64896 R6 1.83713 0.00001 0.00001 0.00000 0.00001 1.83715 R7 2.55466 -0.00001 -0.00002 0.00000 -0.00001 2.55464 R8 2.54386 0.00001 0.00002 0.00000 0.00002 2.54388 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73071 R10 2.49389 -0.00001 -0.00001 0.00000 -0.00001 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00001 2.46015 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R17 2.04208 0.00001 0.00002 0.00000 0.00002 2.04210 R18 2.93608 -0.00001 -0.00001 -0.00001 -0.00002 2.93606 R19 2.06152 0.00000 0.00001 0.00000 0.00001 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95611 0.00000 0.00001 0.00001 0.00002 2.95613 R22 2.88415 -0.00001 -0.00003 0.00000 -0.00003 2.88412 R23 2.90148 -0.00001 -0.00002 0.00000 -0.00002 2.90146 R24 2.84629 0.00000 -0.00001 -0.00001 -0.00002 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06318 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.58122 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04027 0.00000 -0.00001 0.00000 -0.00001 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71390 -0.00001 -0.00002 0.00000 -0.00002 2.71388 R33 2.64488 0.00000 0.00000 0.00000 -0.00001 2.64487 R34 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R35 2.61835 -0.00001 -0.00001 0.00000 -0.00001 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64295 -0.00001 -0.00002 0.00000 -0.00002 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 -0.00001 0.00000 -0.00001 2.04850 R42 2.04769 0.00000 0.00001 0.00000 0.00000 2.04769 R43 2.63330 0.00000 0.00001 0.00000 0.00001 2.63332 R44 2.63559 -0.00001 -0.00002 0.00000 -0.00001 2.63557 R45 2.61844 0.00000 -0.00001 0.00000 -0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61780 0.00000 0.00001 0.00000 0.00001 2.61781 R48 2.62742 0.00000 -0.00001 0.00000 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61553 0.00000 0.00001 0.00000 0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 -0.00001 -0.00001 1.56224 A2 1.86722 0.00000 0.00001 0.00001 0.00002 1.86724 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10686 -0.00001 -0.00004 0.00000 -0.00004 2.10681 A5 2.26122 0.00000 0.00002 0.00000 0.00002 2.26125 A6 1.78636 0.00000 0.00000 -0.00001 -0.00001 1.78635 A7 1.78503 0.00000 0.00001 -0.00001 0.00000 1.78503 A8 1.95885 0.00000 0.00000 -0.00001 -0.00001 1.95884 A9 2.01127 0.00001 0.00001 0.00001 0.00002 2.01129 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 -0.00001 -0.00001 -0.00001 2.14993 A12 1.92928 -0.00001 -0.00002 0.00001 -0.00002 1.92926 A13 2.14404 0.00000 0.00001 0.00000 0.00000 2.14404 A14 2.20986 0.00000 0.00002 0.00000 0.00001 2.20988 A15 1.95486 0.00000 -0.00002 0.00000 -0.00002 1.95484 A16 1.90597 0.00000 0.00006 0.00000 0.00006 1.90602 A17 1.85577 0.00000 -0.00006 0.00000 -0.00006 1.85571 A18 1.92851 0.00000 0.00002 0.00000 0.00002 1.92853 A19 1.91804 0.00000 -0.00002 0.00000 -0.00002 1.91802 A20 1.89863 0.00000 0.00001 0.00001 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D121 3.13231 0.00000 -0.00001 -0.00001 -0.00002 3.13230 D122 0.00131 0.00000 0.00002 -0.00001 0.00001 0.00132 D123 -0.00867 0.00000 -0.00002 -0.00001 -0.00003 -0.00870 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000941 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-6.387781D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988452 7.925268 6.666781 2 9 0 -2.032168 10.800058 2.837332 3 9 0 2.387658 9.510256 -0.021460 4 8 0 1.075943 8.398752 4.442614 5 7 0 1.120324 11.153845 5.092941 6 7 0 2.125741 10.891005 5.957565 7 7 0 2.739750 12.499711 4.489669 8 7 0 -0.505117 7.357831 6.483473 9 7 0 3.779202 4.284564 11.994628 10 6 0 3.068336 11.722616 5.555627 11 6 0 1.508244 12.107766 4.225932 12 6 0 -0.107272 10.392711 5.135181 13 6 0 -0.066051 9.168045 4.179952 14 6 0 -1.360470 8.308922 4.362931 15 6 0 -1.357607 7.090907 3.428136 16 6 0 -1.491077 7.853120 5.792534 17 6 0 -2.205307 7.240809 8.035400 18 6 0 -0.886341 7.012572 7.763420 19 6 0 2.992935 4.749857 11.280902 20 6 0 0.113102 6.438047 8.683208 21 6 0 -0.103998 6.415812 10.065694 22 6 0 0.834633 5.860871 10.920561 23 6 0 2.016579 5.324393 10.398242 24 6 0 2.249119 5.351135 9.019389 25 6 0 1.301616 5.904876 8.172558 26 6 0 0.048601 9.657485 2.738901 27 6 0 1.174564 9.344626 1.979859 28 6 0 1.292216 9.826422 0.686045 29 6 0 0.322313 10.622748 0.099380 30 6 0 -0.806558 10.941857 0.845656 31 6 0 -0.922043 10.458173 2.137323 32 1 0 4.026122 11.775291 6.052957 33 1 0 0.868733 12.478459 3.437658 34 1 0 0.945618 7.984842 5.312567 35 1 0 -2.220450 8.939463 4.125020 36 1 0 -2.753147 7.028046 8.941085 37 1 0 -1.004570 6.851896 10.484434 38 1 0 0.662288 5.848867 11.990686 39 1 0 3.167206 4.937465 8.618021 40 1 0 1.476118 5.923165 7.103265 41 1 0 1.956126 8.733378 2.410521 42 1 0 0.450821 10.982956 -0.914031 43 1 0 -1.597104 11.560979 0.438618 44 1 0 -0.943554 11.046135 4.882670 45 1 0 -0.223694 10.055705 6.165847 46 1 0 -0.469774 6.482135 3.610151 47 1 0 -2.246513 6.478225 3.596345 48 1 0 -1.352006 7.410941 2.383772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882989 0.000000 3 F 8.726243 5.419515 0.000000 4 O 4.657296 4.243060 4.783722 0.000000 5 N 5.457355 3.892448 5.519476 2.831153 0.000000 6 N 5.954289 5.199263 6.141970 3.099754 1.351859 7 N 7.647068 5.328250 5.423200 4.425871 2.190395 8 N 2.553926 5.241676 7.437421 2.783590 4.357219 9 N 9.351032 12.652263 13.176897 9.014825 10.094054 10 C 7.234583 5.852810 6.038357 4.031935 2.081425 11 C 6.608427 4.021545 5.055765 3.740404 1.346162 12 C 4.090876 3.025106 5.796063 2.419818 1.445027 13 C 4.033515 2.886471 4.877464 1.401767 2.486853 14 C 2.846971 2.997398 5.891905 2.439370 3.844586 15 C 3.720838 3.816005 5.637373 2.943092 5.041744 16 C 1.735409 4.208378 7.182841 2.951201 4.266572 17 C 1.718987 6.302233 9.547707 5.001554 5.918593 18 C 2.540571 6.318569 8.806920 4.098756 5.320555 19 C 8.194530 11.539084 12.278890 7.984452 9.099922 20 C 3.987160 7.602868 9.507015 4.770123 6.011927 21 C 4.706499 8.671140 10.841337 6.078103 6.976832 22 C 6.080490 9.897107 11.638631 6.961528 7.877712 23 C 6.763038 10.175590 11.235183 6.768012 7.932969 24 C 6.292303 9.286443 9.952609 5.622382 7.096662 25 C 4.975342 7.971297 9.017771 4.492530 6.088397 26 C 5.258565 2.375871 3.621113 2.354246 2.988174 27 C 6.427482 3.624455 2.346126 2.639994 3.601041 28 C 7.596559 4.077687 1.341834 4.024528 4.605684 29 C 7.833793 3.615439 2.349019 4.937387 5.084735 30 C 6.909845 2.342861 3.606160 4.790542 4.668752 31 C 5.585843 1.356199 4.063620 3.680696 3.659358 32 H 8.025191 6.927785 6.686815 4.764218 3.122737 33 H 6.785032 3.404798 4.804462 4.206766 2.134915 34 H 4.161051 4.787426 5.732209 0.972176 3.181405 35 H 2.842352 2.270552 6.225252 3.355509 4.123243 36 H 2.456182 7.211358 10.626215 6.064405 6.843553 37 H 4.434229 8.667302 11.355523 6.574564 7.217350 38 H 6.781099 10.749804 12.675738 7.977870 8.713867 39 H 7.115225 9.737549 9.806056 5.812737 7.433659 40 H 4.912364 7.368199 8.028688 3.656192 5.614981 41 H 6.574013 4.512186 2.589264 2.239666 3.708450 42 H 8.868302 4.502379 2.591691 5.980178 6.046582 43 H 7.344676 2.553842 4.505049 5.759934 5.404896 44 H 4.135755 2.330031 6.124246 3.358668 2.077357 45 H 3.526128 3.860526 6.737911 2.721044 2.040447 46 H 4.215372 4.656479 5.524765 2.599165 5.152859 47 H 3.474476 4.393209 6.614928 3.929798 5.952883 48 H 4.613746 3.486324 4.917047 3.333097 5.240357 6 7 8 9 10 6 N 0.000000 7 N 2.262666 0.000000 8 N 4.436363 6.398699 0.000000 9 N 9.100831 11.175576 7.627134 0.000000 10 C 1.319703 1.359453 5.716801 9.863603 0.000000 11 C 2.204623 1.319010 5.631341 11.256659 2.085742 12 C 2.431247 3.600232 3.344648 9.973272 3.468416 13 C 3.306426 4.366743 2.962408 9.985164 4.271147 14 C 4.622086 5.864348 2.476470 10.042633 5.717530 15 C 5.742166 6.868068 3.183248 10.375314 6.750401 16 C 4.726241 6.417801 1.301854 8.886866 5.984762 17 C 6.033184 8.042503 2.304955 7.760748 7.351679 18 C 5.232208 7.346746 1.379420 6.863850 6.534396 19 C 8.173349 10.307530 6.484845 1.159361 9.022406 20 C 5.595417 7.824885 2.463135 5.389181 6.814826 21 C 6.471152 8.728847 3.725668 4.831381 7.652880 22 C 7.183352 9.437163 4.870685 3.508396 8.254211 23 C 7.121706 9.323057 5.081263 2.595483 8.092859 24 C 6.330889 8.477100 4.247766 3.511520 7.298256 25 C 5.517867 7.689197 2.868514 4.834465 6.619345 26 C 4.024410 4.287858 4.429089 11.333760 4.617089 27 C 4.372433 4.324756 5.201079 11.518852 4.693327 28 C 5.442152 4.869228 6.552444 12.836718 5.519327 29 C 6.135360 5.351788 7.218099 13.914724 6.206527 30 C 5.893435 5.318087 6.687382 13.771285 6.148838 31 C 4.906178 4.807301 5.354901 12.545182 5.404326 32 H 2.098215 2.150211 6.342824 9.564277 1.080493 33 H 3.232647 2.146598 6.114351 12.199691 3.145687 34 H 3.202265 4.927486 1.966925 8.146851 4.305342 35 H 5.104519 6.116529 3.317563 10.935933 6.145229 36 H 6.901261 8.940142 3.346977 7.715076 8.209140 37 H 6.826844 9.047373 4.063633 5.635277 8.037762 38 H 7.997713 10.237912 5.828310 3.487436 9.038804 39 H 6.603584 8.626330 4.888805 3.493178 7.444885 40 H 5.139463 7.188784 2.523431 5.649304 6.209990 41 H 4.155195 4.372893 4.953664 10.722437 4.479313 42 H 7.073376 6.061330 8.293275 14.919117 7.018188 43 H 6.690831 6.008373 7.443061 14.676247 6.926489 44 H 3.255770 3.979204 4.044549 10.890509 4.123804 45 H 2.502190 4.191031 2.731045 9.127098 3.740110 46 H 5.628960 6.876469 3.004010 9.653111 6.615568 47 H 6.645645 7.868872 3.484491 10.566577 7.719459 48 H 6.080918 6.860966 4.186596 11.334552 6.941947 11 12 13 14 15 11 C 0.000000 12 C 2.525478 0.000000 13 C 3.335038 1.553695 0.000000 14 C 4.762300 2.551284 1.564319 0.000000 15 C 5.832535 3.921639 2.558876 1.535386 0.000000 16 C 5.436192 2.965898 2.521933 1.506180 2.487802 17 C 7.210394 4.769435 4.811978 3.916841 4.686997 18 C 6.648974 4.352003 4.261476 3.669965 4.361526 19 C 10.301249 8.900729 8.905125 8.915009 9.277589 20 C 7.345710 5.317559 5.269184 4.933192 5.495907 21 C 8.312670 6.334484 6.497551 6.138737 6.788553 22 C 9.181259 7.409142 7.562039 7.335799 7.902869 23 C 9.185313 7.609100 7.601193 7.532387 7.942800 24 C 8.317343 6.786541 6.583993 6.592438 6.877309 25 C 7.354890 5.599222 5.334762 5.232533 5.566657 26 C 3.216473 2.511376 1.526212 2.538026 3.006624 27 C 3.576469 3.563375 2.531939 3.630167 3.686279 28 C 4.216870 4.698304 3.806013 4.781112 4.692938 29 C 4.543142 5.059323 4.349489 5.134531 5.135820 30 C 4.259567 4.380706 3.848674 4.428361 4.669333 31 C 3.604128 3.107296 2.563101 3.124872 3.632409 32 H 3.128622 4.454075 5.201130 6.624747 7.603793 33 H 1.080630 2.860859 3.519043 4.817729 5.829443 34 H 4.300678 2.633985 1.925165 2.514931 3.107257 35 H 4.894026 2.756425 2.167188 1.092588 2.155761 36 H 8.136073 5.727699 5.870985 4.953755 5.687186 37 H 8.550279 6.477425 6.781730 6.302570 7.069166 38 H 10.009040 8.260551 8.517921 8.265958 8.884813 39 H 8.570637 7.253420 6.931681 7.069113 7.214301 40 H 6.821245 5.133939 4.631770 4.609501 4.785414 41 H 3.857825 3.799312 2.721952 3.871935 3.835894 42 H 5.366802 6.103509 5.432286 6.186886 6.105152 43 H 4.928074 5.063808 4.697642 5.102166 5.382948 44 H 2.751305 1.090913 2.188846 2.817140 4.234494 45 H 3.312678 1.090597 2.180957 2.755724 4.191760 46 H 5.994954 4.213043 2.775208 2.167296 1.091779 47 H 6.796051 4.718853 3.511431 2.173518 1.092624 48 H 5.799547 4.243886 2.822651 2.173364 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432179 0.000000 18 C 2.226346 1.365920 0.000000 19 C 7.736845 6.615122 5.704502 0.000000 20 C 3.596084 2.537539 1.474781 4.229826 0.000000 21 C 4.716962 3.036151 2.503727 3.720635 1.399604 22 C 5.972826 4.412440 3.775674 2.454071 2.420638 23 C 6.317488 5.203844 4.268393 1.436123 2.793705 24 C 5.537290 4.937714 3.764166 2.455450 2.420116 25 C 4.154431 3.755268 2.486270 3.722422 1.399142 26 C 3.866654 6.242861 5.754604 10.282007 6.760453 27 C 4.885358 7.247010 6.567753 10.532225 7.383075 28 C 6.141406 8.539969 7.921685 11.870760 8.765045 29 C 6.585683 8.989259 8.557553 12.909279 9.551837 30 C 5.872006 8.206501 7.956198 12.715005 9.086105 31 C 4.524452 6.839993 6.597454 11.468084 7.751229 32 H 6.774269 7.957532 7.052763 8.817913 7.121525 33 H 5.701571 7.617213 7.188075 11.214276 8.035755 34 H 2.487006 4.230334 3.210616 7.090673 3.800905 35 H 2.119606 4.263417 4.327898 9.794836 5.699090 36 H 3.490980 1.079658 2.207283 6.609262 2.937684 37 H 4.822144 2.755140 2.728317 4.586172 2.159833 38 H 6.860838 5.079852 4.649972 2.672739 3.404136 39 H 6.179321 5.874414 4.633320 2.675164 3.403461 40 H 3.774518 4.019696 2.683995 4.596741 2.149218 41 H 4.908775 7.154338 6.300343 9.778910 6.929062 42 H 7.651461 10.057385 9.635876 13.929474 10.624371 43 H 6.513361 8.760415 8.651353 13.602020 9.856090 44 H 3.364963 5.100218 4.956976 9.801858 6.065895 45 H 2.568463 3.917353 3.500285 8.041300 4.420180 46 H 2.772265 4.813574 4.207676 8.592529 5.106623 47 H 2.698938 4.504269 4.415893 9.459994 5.607636 48 H 3.440133 5.718213 5.414438 10.252745 6.540333 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408034 1.399151 0.000000 24 C 2.786656 2.423852 1.398580 0.000000 25 C 2.412626 2.787746 2.408692 1.386187 0.000000 26 C 8.013339 9.053821 9.017434 7.926629 6.721365 27 C 8.694446 9.601472 9.366986 8.164412 7.085023 28 C 10.077672 10.985458 10.729386 9.507285 8.451419 29 C 10.826239 11.833676 11.705112 10.538929 9.401784 30 C 10.295035 11.402352 11.435816 10.363553 9.137782 31 C 8.936942 10.068086 10.160412 9.137884 7.880433 32 H 7.866635 8.298164 8.033296 7.295699 6.810096 33 H 9.035084 9.989368 10.047285 9.157507 8.112870 34 H 5.114270 5.997763 5.838581 4.730333 3.554228 35 H 6.792627 8.061677 8.388948 7.537108 6.164108 36 H 2.942375 4.260610 5.270297 5.276441 4.277061 37 H 1.084686 2.134246 3.386449 3.871064 3.400016 38 H 2.148073 1.083981 2.155239 3.405052 3.871689 39 H 3.870664 3.405182 2.154725 1.084021 2.148196 40 H 3.393442 3.871322 3.392270 2.143893 1.083593 41 H 8.259352 9.051510 8.684960 7.429842 6.452123 42 H 11.904662 12.901188 12.745134 11.559590 10.443986 43 H 11.017381 12.176851 12.294219 11.268772 10.010390 44 H 7.000605 8.155062 8.480698 7.729077 6.503591 45 H 5.335911 6.428374 6.731812 6.032453 4.856216 46 H 6.466237 7.451815 7.321236 6.158847 4.928145 47 H 6.815185 7.969864 8.109938 7.133755 5.818907 48 H 7.846000 8.947674 8.940512 7.825746 6.543698 26 27 28 29 30 26 C 0.000000 27 C 1.393492 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428194 1.385287 0.000000 30 C 2.442393 2.786110 2.382125 1.390363 0.000000 31 C 1.394685 2.379189 2.721811 2.393474 1.384085 32 H 5.593634 5.534405 6.330567 7.105746 7.152999 33 H 3.019730 3.469815 3.844997 3.858281 3.447640 34 H 3.197832 3.606713 4.991619 5.875745 5.636253 35 H 2.754174 4.036335 4.995205 5.050235 4.094252 36 H 7.295945 8.321786 9.609451 10.027765 9.200168 37 H 8.305045 9.126343 10.494354 11.127861 10.472489 38 H 10.023856 10.615998 12.000527 12.818294 12.341302 39 H 8.158941 8.213336 9.504406 10.629350 10.594960 40 H 5.918667 6.168194 7.513318 8.513034 8.339997 41 H 2.144868 1.081634 2.146937 3.403003 3.867635 42 H 3.906734 3.403311 2.146103 1.083175 2.163144 43 H 3.409243 3.869081 3.379065 2.163220 1.083492 44 H 2.740158 3.975911 4.908974 4.966039 4.040684 45 H 3.460734 4.470264 5.690236 6.117326 5.424890 46 H 3.333262 3.681787 4.779044 5.486127 5.257849 47 H 4.013782 4.746899 5.674757 6.000391 5.437257 48 H 2.671100 3.207155 3.963425 4.282230 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.446032 0.000000 33 H 2.996549 4.159728 0.000000 34 H 4.437082 4.940160 4.869681 0.000000 35 H 2.818383 7.125905 4.747633 3.513624 0.000000 36 H 7.836446 8.765620 8.550598 5.269009 5.208815 37 H 9.093201 8.317792 9.210024 5.642252 6.802826 38 H 10.992932 9.038501 10.823512 7.017117 8.929203 39 H 9.444554 7.353445 9.433225 5.014776 8.076502 40 H 7.139892 6.469393 7.535083 2.781823 5.624288 41 H 3.366513 5.177399 4.032749 3.162801 4.519488 42 H 3.386874 7.870800 4.620430 6.928495 6.058349 43 H 2.134828 7.949051 3.989532 6.558169 4.566231 44 H 2.807685 5.157414 2.724702 3.622885 2.577317 45 H 4.108367 4.585919 3.808694 2.526628 3.065617 46 H 4.264112 7.361921 6.146321 2.675759 3.060788 47 H 4.441053 8.569702 6.762599 3.924922 2.517512 48 H 3.087269 7.838031 5.632237 3.766467 2.474372 36 37 38 39 40 36 H 0.000000 37 H 2.338906 0.000000 38 H 4.728184 2.460341 0.000000 39 H 6.286929 4.955024 4.298853 0.000000 40 H 4.741838 4.295190 4.955272 2.475049 0.000000 41 H 8.230047 8.803055 10.088310 7.376227 5.490861 42 H 11.091891 12.211013 13.890116 11.609768 9.535710 43 H 9.704425 11.110580 13.083706 11.553018 9.254575 44 H 5.990859 6.998223 8.950654 8.256333 6.085284 45 H 4.823567 5.433632 7.239558 6.611183 4.565742 46 H 5.825004 6.904962 8.480328 6.379058 4.037424 47 H 5.396779 7.009125 8.906300 7.543177 5.144373 48 H 6.716260 8.127359 9.939328 8.087472 5.699594 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950674 2.521462 0.000000 44 H 4.457411 5.962384 4.521260 0.000000 45 H 4.539014 7.172130 6.078920 1.773610 0.000000 46 H 3.520256 6.447721 6.092959 4.761709 4.400289 47 H 4.914679 6.921828 6.018916 4.921192 4.846907 48 H 3.562765 5.185073 4.589827 4.430119 4.750995 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329330 0.0729424 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5975015244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5550516234 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000031 -0.000004 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3633 725. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2852 2400. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001377 -0.000001115 0.000000136 2 9 -0.000000828 0.000001095 0.000001381 3 9 -0.000001472 0.000000983 0.000000833 4 8 -0.000001030 -0.000000590 -0.000002460 5 7 -0.000003690 -0.000001641 0.000001857 6 7 0.000000664 0.000001180 -0.000001514 7 7 -0.000000093 -0.000002503 0.000002861 8 7 -0.000003620 -0.000000620 -0.000001028 9 7 -0.000000665 -0.000001708 -0.000001212 10 6 0.000002478 0.000000009 0.000001479 11 6 -0.000001230 0.000000195 -0.000002400 12 6 0.000002600 0.000003131 -0.000000026 13 6 0.000000108 -0.000002362 0.000001280 14 6 0.000001764 0.000002438 0.000000207 15 6 -0.000001319 0.000000224 -0.000000900 16 6 0.000001060 -0.000000161 -0.000001086 17 6 -0.000000371 0.000000077 0.000002295 18 6 0.000000105 -0.000001220 0.000000524 19 6 0.000001306 -0.000001098 -0.000000905 20 6 -0.000001013 -0.000000185 -0.000001078 21 6 0.000000491 -0.000001956 0.000000824 22 6 -0.000001473 -0.000000164 -0.000001185 23 6 0.000000335 -0.000002996 -0.000000611 24 6 -0.000001414 -0.000001156 -0.000000822 25 6 0.000000670 0.000000109 -0.000000260 26 6 0.000001335 0.000000545 -0.000000735 27 6 -0.000001099 0.000000408 0.000000342 28 6 0.000001031 0.000000845 -0.000001524 29 6 0.000000362 0.000001093 0.000000925 30 6 0.000000422 0.000001411 0.000000188 31 6 0.000001660 0.000000840 0.000000428 32 1 0.000000762 -0.000000790 0.000001148 33 1 -0.000000276 0.000001025 0.000001122 34 1 -0.000000269 0.000001328 -0.000000320 35 1 0.000000817 0.000000791 0.000000135 36 1 -0.000000225 -0.000000161 -0.000000358 37 1 0.000000522 -0.000000704 -0.000000007 38 1 0.000000260 -0.000001462 -0.000000631 39 1 -0.000000071 -0.000001049 -0.000000710 40 1 -0.000000255 -0.000000642 -0.000000874 41 1 -0.000000305 0.000000525 0.000000378 42 1 0.000000316 0.000001163 0.000000582 43 1 -0.000000185 0.000001326 0.000001012 44 1 0.000000482 0.000000361 0.000001501 45 1 0.000000350 0.000000631 -0.000000104 46 1 0.000000008 0.000000887 -0.000000149 47 1 -0.000000199 0.000000737 -0.000000354 48 1 -0.000000186 0.000000927 -0.000000188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003690 RMS 0.000001197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004427 RMS 0.000000795 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= -5.63D-09 DEPred=-6.39D-09 R= 8.82D-01 Trust test= 8.82D-01 RLast= 6.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00163 0.00276 0.00367 0.00456 Eigenvalues --- 0.00618 0.00790 0.00857 0.01279 0.01427 Eigenvalues --- 0.01577 0.01615 0.01794 0.01861 0.01906 Eigenvalues --- 0.01959 0.01983 0.02046 0.02120 0.02139 Eigenvalues --- 0.02143 0.02197 0.02212 0.02219 0.02275 Eigenvalues --- 0.02327 0.02407 0.02553 0.02609 0.02738 Eigenvalues --- 0.02779 0.02906 0.03286 0.04078 0.04387 Eigenvalues --- 0.04806 0.04858 0.04925 0.05365 0.05496 Eigenvalues --- 0.05592 0.05644 0.06204 0.06421 0.06850 Eigenvalues --- 0.07035 0.07804 0.08149 0.08831 0.11105 Eigenvalues --- 0.11861 0.11956 0.13088 0.13423 0.13926 Eigenvalues --- 0.14838 0.15101 0.15191 0.15516 0.15608 Eigenvalues --- 0.15726 0.15811 0.15963 0.16025 0.16333 Eigenvalues --- 0.16710 0.17270 0.17786 0.18717 0.19399 Eigenvalues --- 0.20398 0.20972 0.21167 0.21507 0.22108 Eigenvalues --- 0.22366 0.22611 0.22786 0.23087 0.23927 Eigenvalues --- 0.24473 0.24801 0.25494 0.26122 0.26817 Eigenvalues --- 0.27334 0.28904 0.29684 0.30117 0.30951 Eigenvalues --- 0.31260 0.32272 0.32803 0.33659 0.33700 Eigenvalues --- 0.33785 0.34460 0.34557 0.34727 0.34807 Eigenvalues --- 0.35015 0.35368 0.35512 0.35536 0.35646 Eigenvalues --- 0.35761 0.36007 0.36276 0.36513 0.36810 Eigenvalues --- 0.37027 0.37681 0.38751 0.40194 0.40266 Eigenvalues --- 0.41205 0.41632 0.42825 0.43765 0.44335 Eigenvalues --- 0.45355 0.45598 0.46804 0.46852 0.47401 Eigenvalues --- 0.47832 0.48327 0.48835 0.49639 0.49865 Eigenvalues --- 0.51050 0.51235 0.53385 0.55198 0.59671 Eigenvalues --- 0.61261 0.66271 1.26871 Eigenvalue 1 is 8.55D-09 Eigenvector: D19 D17 D18 D66 D68 1 -0.33378 -0.31592 -0.30524 -0.25814 -0.23629 D16 D64 D14 D15 D65 1 -0.23340 -0.23088 -0.21554 -0.20486 -0.20123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 167 166 165 164 163 RFO step: Lambda=-3.23350313D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.29216 0.03735 0.23593 0.17504 0.25952 Iteration 1 RMS(Cart)= 0.00020411 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 3.27945 0.00000 0.00001 0.00000 0.00001 3.27946 R2 3.24841 0.00000 0.00000 0.00002 0.00002 3.24844 R3 2.56284 0.00000 0.00000 0.00001 0.00002 2.56286 R4 2.53570 0.00000 0.00000 -0.00002 -0.00003 2.53567 R5 2.64896 0.00000 0.00000 -0.00001 -0.00001 2.64894 R6 1.83715 0.00000 0.00000 -0.00002 -0.00002 1.83712 R7 2.55464 0.00000 0.00000 0.00002 0.00002 2.55466 R8 2.54388 0.00000 0.00000 0.00003 0.00003 2.54390 R9 2.73071 0.00000 -0.00001 -0.00002 -0.00003 2.73068 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 -0.00002 -0.00002 2.56897 R12 2.49257 0.00000 0.00000 -0.00002 -0.00001 2.49255 R13 2.46015 0.00000 0.00000 -0.00002 -0.00002 2.46013 R14 2.60673 0.00000 0.00000 -0.00002 -0.00002 2.60671 R15 2.19087 0.00000 0.00000 -0.00001 -0.00001 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00001 0.00001 2.04210 R18 2.93606 0.00000 0.00001 -0.00001 -0.00001 2.93605 R19 2.06153 0.00000 0.00000 0.00001 0.00001 2.06154 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 -0.00001 -0.00001 -0.00001 2.95612 R22 2.88412 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90146 0.00000 0.00000 0.00001 0.00001 2.90147 R24 2.84627 0.00000 0.00000 0.00003 0.00003 2.84630 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06471 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00002 0.00002 2.04028 R31 2.78693 0.00000 0.00000 -0.00003 -0.00003 2.78690 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 -0.00003 -0.00003 2.64397 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64400 R38 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64292 R40 2.61951 0.00000 0.00000 0.00001 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00001 0.00001 2.04851 R42 2.04769 0.00000 0.00000 -0.00001 -0.00001 2.04768 R43 2.63332 0.00000 0.00000 0.00001 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 -0.00001 -0.00001 1.56223 A2 1.86724 0.00000 -0.00001 0.00003 0.00002 1.86726 A3 1.91281 0.00000 0.00000 -0.00002 -0.00002 1.91280 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26125 A6 1.78635 0.00000 0.00000 0.00001 0.00002 1.78637 A7 1.78503 0.00000 0.00001 0.00003 0.00003 1.78506 A8 1.95884 0.00000 0.00001 0.00000 0.00001 1.95885 A9 2.01129 0.00000 -0.00001 -0.00001 -0.00002 2.01127 A10 2.12195 0.00000 0.00000 0.00001 0.00001 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00001 2.14994 A12 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A13 2.14404 0.00000 0.00000 0.00003 0.00003 2.14407 A14 2.20988 0.00000 0.00000 -0.00002 -0.00002 2.20986 A15 1.95484 0.00000 0.00000 0.00001 0.00001 1.95485 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85571 0.00000 0.00000 -0.00001 -0.00001 1.85570 A18 1.92853 0.00000 0.00000 -0.00002 -0.00002 1.92852 A19 1.91802 0.00000 0.00000 -0.00002 -0.00001 1.91800 A20 1.89864 0.00000 -0.00001 0.00002 0.00002 1.89866 A21 1.91664 0.00000 0.00001 0.00002 0.00003 1.91667 A22 1.92922 0.00000 0.00000 -0.00002 -0.00002 1.92921 A23 1.86682 0.00000 -0.00001 0.00000 -0.00001 1.86681 A24 1.91668 0.00000 0.00000 -0.00002 -0.00003 1.91665 A25 1.90681 0.00000 0.00000 0.00001 0.00001 1.90681 A26 1.92701 0.00000 0.00001 0.00001 0.00001 1.92702 A27 1.94220 0.00000 0.00000 -0.00001 -0.00001 1.94218 A28 1.92727 0.00000 0.00000 0.00001 0.00001 1.92729 A29 1.88482 0.00000 0.00000 -0.00003 -0.00003 1.88479 A30 1.91556 0.00000 0.00000 -0.00003 -0.00003 1.91553 A31 1.90362 0.00000 0.00000 0.00001 0.00001 1.90363 A32 1.88922 0.00000 0.00000 0.00005 0.00005 1.88927 A33 1.92022 0.00000 -0.00001 -0.00004 -0.00005 1.92017 A34 1.92793 0.00000 0.00000 0.00002 0.00003 1.92795 A35 1.92804 0.00000 0.00000 0.00003 0.00003 1.92807 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89504 0.00000 0.00000 -0.00002 -0.00002 1.89503 A38 1.89194 0.00000 0.00000 0.00000 0.00001 1.89195 A39 1.98441 0.00000 -0.00001 0.00001 0.00001 1.98441 A40 2.14170 0.00000 0.00000 0.00002 0.00002 2.14172 A41 2.15701 0.00000 0.00000 -0.00003 -0.00002 2.15699 A42 1.92615 0.00000 0.00000 0.00000 -0.00001 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24475 0.00000 0.00001 0.00000 0.00000 2.24475 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99304 A46 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08163 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00001 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 -0.00001 2.07855 A51 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A52 2.09870 0.00000 0.00000 -0.00001 -0.00001 2.09869 A53 2.07749 0.00000 0.00000 0.00000 0.00000 2.07749 A54 2.08922 0.00000 0.00000 0.00000 0.00001 2.08923 A55 2.10113 0.00000 0.00000 0.00001 0.00000 2.10114 A56 2.09279 0.00000 0.00000 -0.00001 -0.00001 2.09278 A57 2.09240 0.00000 0.00000 0.00001 0.00002 2.09241 A58 2.09504 0.00000 0.00000 0.00001 0.00001 2.09505 A59 2.09575 0.00000 0.00000 -0.00002 -0.00003 2.09572 A60 2.09010 0.00000 0.00000 0.00003 0.00003 2.09013 A61 2.09273 0.00000 0.00000 -0.00001 -0.00002 2.09271 A62 2.10035 0.00000 0.00000 -0.00001 -0.00001 2.10034 A63 2.10586 0.00000 0.00000 -0.00001 -0.00001 2.10585 A64 2.08349 0.00000 0.00000 -0.00001 -0.00001 2.08348 A65 2.09383 0.00000 0.00000 0.00002 0.00002 2.09385 A66 2.09788 0.00000 0.00000 0.00002 0.00001 2.09789 A67 2.14016 0.00000 0.00000 -0.00001 -0.00001 2.14015 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 -0.00001 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12020 0.00000 0.00000 0.00001 0.00001 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11988 0.00000 0.00000 0.00001 0.00001 2.11990 A80 2.08219 0.00000 0.00000 -0.00001 -0.00002 2.08218 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14011 0.00000 -0.00002 0.00004 0.00002 3.14013 A85 3.14382 0.00000 -0.00001 0.00001 0.00001 3.14383 D1 -0.00065 0.00000 0.00001 0.00008 0.00009 -0.00057 D2 3.12911 0.00000 0.00001 0.00003 0.00005 3.12915 D3 0.00841 0.00000 -0.00001 -0.00002 -0.00003 0.00838 D4 -3.11023 0.00000 0.00000 0.00000 0.00000 -3.11023 D5 1.21056 0.00000 -0.00003 0.00005 0.00002 1.21058 D6 -0.90685 0.00000 -0.00003 0.00008 0.00004 -0.90681 D7 -3.00538 0.00000 -0.00004 0.00007 0.00004 -3.00534 D8 0.00667 0.00000 0.00000 0.00002 0.00002 0.00669 D9 3.08192 0.00000 -0.00003 -0.00005 -0.00008 3.08184 D10 -0.00844 0.00000 -0.00001 0.00004 0.00004 -0.00840 D11 3.13696 0.00000 0.00002 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0.00006 -3.13893 D30 0.92557 0.00000 0.00001 -0.00001 0.00000 0.92556 D31 3.05049 0.00000 0.00001 -0.00004 -0.00002 3.05047 D32 -1.11681 0.00000 0.00002 -0.00003 -0.00002 -1.11682 D33 3.05481 0.00000 0.00002 -0.00001 0.00001 3.05482 D34 -1.10345 0.00000 0.00002 -0.00003 -0.00001 -1.10346 D35 1.01244 0.00000 0.00002 -0.00003 0.00000 1.01244 D36 -1.13298 0.00000 0.00001 0.00000 0.00001 -1.13297 D37 0.99195 0.00000 0.00001 -0.00002 -0.00001 0.99194 D38 3.10783 0.00000 0.00002 -0.00002 0.00000 3.10783 D39 -1.02883 0.00000 0.00000 0.00002 0.00002 -1.02881 D40 1.10301 0.00000 0.00000 -0.00001 -0.00001 1.10300 D41 -3.11761 0.00000 0.00000 0.00004 0.00003 -3.11757 D42 3.13697 0.00000 -0.00001 0.00002 0.00001 3.13698 D43 -1.01438 0.00000 -0.00001 -0.00001 -0.00002 -1.01440 D44 1.04819 0.00000 -0.00001 0.00004 0.00003 1.04821 D45 1.03326 0.00000 -0.00001 0.00002 0.00001 1.03327 D46 -3.11809 0.00000 -0.00001 -0.00002 -0.00002 -3.11811 D47 -1.05552 0.00000 -0.00001 0.00003 0.00002 -1.05549 D48 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0.00000 0.00002 -0.00025 -0.00023 1.35584 D67 0.30337 0.00000 0.00002 -0.00018 -0.00016 0.30321 D68 -2.85123 0.00000 0.00003 -0.00023 -0.00021 -2.85144 D69 -0.01440 0.00000 0.00001 -0.00004 -0.00003 -0.01443 D70 3.13978 0.00000 -0.00001 0.00002 0.00001 3.13979 D71 3.10201 0.00000 0.00000 -0.00006 -0.00006 3.10195 D72 -0.02699 0.00000 -0.00001 -0.00001 -0.00002 -0.02701 D73 2.82943 0.00000 -0.00002 0.00000 -0.00003 2.82940 D74 -0.31147 0.00000 -0.00001 0.00001 -0.00001 -0.31147 D75 -0.32533 0.00000 -0.00001 -0.00006 -0.00007 -0.32540 D76 2.81696 0.00000 0.00000 -0.00005 -0.00005 2.81691 D77 3.12942 0.00000 0.00001 -0.00001 0.00000 3.12942 D78 -0.03279 0.00000 0.00000 -0.00001 -0.00001 -0.03280 D79 -0.01287 0.00000 0.00000 -0.00002 -0.00002 -0.01289 D80 3.10811 0.00000 -0.00001 -0.00003 -0.00003 3.10807 D81 -3.13301 0.00000 -0.00001 0.00000 -0.00001 -3.13303 D82 0.00340 0.00000 -0.00001 0.00003 0.00003 0.00342 D83 0.00926 0.00000 0.00000 0.00001 0.00000 0.00927 D84 -3.13751 0.00000 0.00000 0.00005 0.00004 -3.13746 D85 0.00729 0.00000 0.00000 0.00001 0.00001 0.00730 D86 3.13870 0.00000 -0.00001 0.00001 0.00000 3.13870 D87 -3.11394 0.00000 0.00001 0.00001 0.00002 -3.11391 D88 0.01748 0.00000 0.00000 0.00001 0.00001 0.01749 D89 3.14013 0.00000 -0.00003 0.00003 0.00000 3.14013 D90 0.00201 0.00000 0.00000 0.00002 0.00002 0.00203 D91 0.00867 0.00000 -0.00002 0.00003 0.00001 0.00868 D92 -3.12945 0.00000 0.00001 0.00002 0.00002 -3.12942 D93 3.13951 0.00000 0.00003 -0.00004 -0.00001 3.13950 D94 0.00017 0.00000 0.00003 -0.00006 -0.00004 0.00013 D95 -0.00557 0.00000 0.00000 -0.00003 -0.00003 -0.00560 D96 3.13828 0.00000 0.00000 -0.00005 -0.00006 3.13822 D97 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D98 -3.13653 0.00000 0.00000 -0.00002 -0.00002 -3.13655 D99 3.13918 0.00000 0.00001 0.00004 0.00005 3.13923 D100 0.00280 0.00000 0.00001 0.00000 0.00001 0.00281 D101 -3.10663 0.00000 0.00002 -0.00004 -0.00003 -3.10665 D102 0.02493 0.00000 0.00001 -0.00007 -0.00006 0.02487 D103 0.00069 0.00000 0.00000 -0.00003 -0.00002 0.00066 D104 3.13225 0.00000 0.00000 -0.00005 -0.00006 3.13219 D105 -0.02619 0.00000 -0.00002 0.00005 0.00003 -0.02615 D106 3.10460 0.00000 -0.00002 0.00005 0.00002 3.10462 D107 -3.13260 0.00000 0.00000 0.00003 0.00003 -3.13258 D108 -0.00182 0.00000 -0.00001 0.00003 0.00002 -0.00180 D109 3.14067 0.00000 0.00000 0.00001 0.00000 3.14067 D110 0.00093 0.00000 0.00000 0.00002 0.00002 0.00095 D111 0.00920 0.00000 0.00001 0.00003 0.00004 0.00924 D112 -3.13054 0.00000 0.00001 0.00004 0.00006 -3.13049 D113 -3.14119 0.00000 0.00000 0.00001 0.00001 -3.14118 D114 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D115 -0.00145 0.00000 -0.00001 0.00000 -0.00001 -0.00146 D116 3.13866 0.00000 -0.00001 -0.00002 -0.00002 3.13863 D117 0.00034 0.00000 0.00000 0.00000 0.00001 0.00034 D118 3.14132 0.00000 0.00000 0.00001 0.00001 3.14133 D119 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 D120 0.00123 0.00000 0.00000 0.00002 0.00002 0.00125 D121 3.13230 0.00000 0.00000 -0.00002 -0.00002 3.13228 D122 0.00132 0.00000 0.00001 -0.00002 -0.00001 0.00131 D123 -0.00870 0.00000 0.00000 -0.00002 -0.00002 -0.00872 D124 -3.13968 0.00000 0.00001 -0.00002 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000757 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-6.228030D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988417 7.925487 6.666892 2 9 0 -2.032154 10.800059 2.837267 3 9 0 2.387731 9.510203 -0.021404 4 8 0 1.075935 8.398855 4.442704 5 7 0 1.120155 11.153991 5.092983 6 7 0 2.125453 10.891371 5.957827 7 7 0 2.739710 12.499643 4.489594 8 7 0 -0.505166 7.357725 6.483462 9 7 0 3.779226 4.284256 11.994403 10 6 0 3.068112 11.722884 5.555839 11 6 0 1.508228 12.107694 4.225782 12 6 0 -0.107392 10.392803 5.135165 13 6 0 -0.066061 9.168109 4.179982 14 6 0 -1.360447 8.308949 4.362963 15 6 0 -1.357488 7.090884 3.428226 16 6 0 -1.491080 7.853166 5.792587 17 6 0 -2.205260 7.241007 8.035508 18 6 0 -0.886339 7.012611 7.763452 19 6 0 2.992946 4.749616 11.280742 20 6 0 0.113096 6.438018 8.683180 21 6 0 -0.103863 6.415928 10.065689 22 6 0 0.834766 5.860916 10.920513 23 6 0 2.016581 5.324225 10.398138 24 6 0 2.248980 5.350855 9.019264 25 6 0 1.301477 5.904651 8.172465 26 6 0 0.048632 9.657497 2.738910 27 6 0 1.174620 9.344637 1.979901 28 6 0 1.292279 9.826367 0.686061 29 6 0 0.322372 10.622646 0.099346 30 6 0 -0.806520 10.941764 0.845590 31 6 0 -0.922014 10.458144 2.137280 32 1 0 4.025817 11.775691 6.053312 33 1 0 0.868882 12.478186 3.437275 34 1 0 0.945598 7.984940 5.312640 35 1 0 -2.220429 8.939468 4.124965 36 1 0 -2.753077 7.028326 8.941238 37 1 0 -1.004326 6.852196 10.484476 38 1 0 0.662524 5.849028 11.990660 39 1 0 3.166994 4.937066 8.617841 40 1 0 1.475886 5.922866 7.103161 41 1 0 1.956204 8.733467 2.410626 42 1 0 0.450901 10.982817 -0.914074 43 1 0 -1.597084 11.560847 0.438521 44 1 0 -0.943703 11.046169 4.882576 45 1 0 -0.223847 10.055811 6.165832 46 1 0 -0.469558 6.482256 3.610265 47 1 0 -2.246300 6.478082 3.596498 48 1 0 -1.351944 7.410832 2.383838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882994 0.000000 3 F 8.726259 5.419513 0.000000 4 O 4.657257 4.243045 4.783740 0.000000 5 N 5.457177 3.892374 5.519578 2.831182 0.000000 6 N 5.954066 5.199224 6.142281 3.099955 1.351868 7 N 7.646892 5.328176 5.423076 4.425699 2.190392 8 N 2.553925 5.241765 7.437426 2.783618 4.357377 9 N 9.351039 12.652312 13.176738 9.014759 10.094232 10 C 7.234376 5.852773 6.038586 4.031998 2.081444 11 C 6.608304 4.021466 5.055599 3.740244 1.346176 12 C 4.090738 3.025046 5.796105 2.419834 1.445011 13 C 4.033484 2.886463 4.877476 1.401759 2.486847 14 C 2.847002 2.997427 5.891903 2.439344 3.844551 15 C 3.720948 3.816070 5.637350 2.943042 5.041722 16 C 1.735413 4.208427 7.182857 2.951190 4.266549 17 C 1.718999 6.302264 9.547704 5.001509 5.918469 18 C 2.540574 6.318620 8.806900 4.098727 5.320568 19 C 8.194539 11.539141 12.278761 7.984400 9.100094 20 C 3.987150 7.602908 9.506949 4.770071 6.011995 21 C 4.706510 8.671159 10.841219 6.077983 6.976766 22 C 6.080499 9.897133 11.638494 6.961416 7.877702 23 C 6.763044 10.175648 11.235080 6.767966 7.933122 24 C 6.292274 9.286497 9.952543 5.622388 7.096923 25 C 4.975311 7.971352 9.017729 4.492554 6.088649 26 C 5.258571 2.375878 3.621107 2.354240 2.988196 27 C 6.427499 3.624463 2.346119 2.640008 3.601112 28 C 7.596581 4.077698 1.341820 4.024545 4.605776 29 C 7.833814 3.615450 2.349004 4.937394 5.084800 30 C 6.909859 2.342869 3.606147 4.790538 4.668775 31 C 5.585853 1.356207 4.063610 3.680686 3.659350 32 H 8.024963 6.927757 6.687147 4.764335 3.122758 33 H 6.785001 3.404722 4.803986 4.206507 2.134947 34 H 4.161010 4.787419 5.732208 0.972164 3.181447 35 H 2.842421 2.270554 6.225211 3.355478 4.123187 36 H 2.456203 7.211392 10.626221 6.064362 6.843398 37 H 4.434244 8.667287 11.355376 6.574393 7.217136 38 H 6.781118 10.749820 12.675576 7.977730 8.713783 39 H 7.115191 9.737601 9.805987 5.812769 7.433998 40 H 4.912314 7.368258 8.028690 3.656298 5.615339 41 H 6.574033 4.512187 2.589267 2.239683 3.708498 42 H 8.868327 4.502391 2.591672 5.980184 6.046647 43 H 7.344675 2.553833 4.505045 5.759922 5.404899 44 H 4.135612 2.329932 6.124268 3.358675 2.077356 45 H 3.525930 3.860470 6.737947 2.721049 2.040428 46 H 4.215511 4.656464 5.524634 2.599010 5.152741 47 H 3.474628 4.393379 6.614924 3.929717 5.952865 48 H 4.613835 3.486423 4.917084 3.333123 5.240417 6 7 8 9 10 6 N 0.000000 7 N 2.262644 0.000000 8 N 4.436565 6.398754 0.000000 9 N 9.101055 11.175659 7.627103 0.000000 10 C 1.319702 1.359441 5.716941 9.863771 0.000000 11 C 2.204629 1.319003 5.631437 11.256780 2.085754 12 C 2.431243 3.600212 3.344822 9.973431 3.468415 13 C 3.306524 4.366616 2.962486 9.985161 4.271171 14 C 4.622120 5.864234 2.476459 10.042574 5.717520 15 C 5.742252 6.867911 3.183100 10.375085 6.750414 16 C 4.726236 6.417719 1.301843 8.886832 5.984730 17 C 6.032992 8.042355 2.304948 7.760754 7.351491 18 C 5.232203 7.346693 1.379410 6.863845 6.534363 19 C 8.173562 10.307605 6.484822 1.159358 9.022562 20 C 5.595488 7.824868 2.463101 5.389193 6.814851 21 C 6.471010 8.728707 3.725637 4.831392 7.652708 22 C 7.183287 9.437066 4.870655 3.508411 8.254104 23 C 7.121891 9.323112 5.081242 2.595480 8.092985 24 C 6.331270 8.477258 4.247722 3.511516 7.298564 25 C 5.518236 7.689341 2.868469 4.834474 6.619634 26 C 4.024557 4.287726 4.429144 11.333720 4.617160 27 C 4.372684 4.324597 5.201112 11.518754 4.693475 28 C 5.442419 4.869120 6.552470 12.836608 5.519519 29 C 6.135561 5.351722 7.218134 13.914648 6.206684 30 C 5.893553 5.318036 6.687432 13.771257 6.148932 31 C 4.906253 4.807216 5.354966 12.545176 5.404370 32 H 2.098219 2.150207 6.342970 9.564465 1.080494 33 H 3.232667 2.146587 6.114441 12.199797 3.145697 34 H 3.202447 4.927351 1.966962 8.146808 4.305396 35 H 5.104508 6.116435 3.317611 10.935946 6.145199 36 H 6.901008 8.939975 3.346979 7.715097 8.208900 37 H 6.826493 9.047103 4.063598 5.635296 8.037401 38 H 7.997529 10.237743 5.828284 3.487458 9.038582 39 H 6.604107 8.626562 4.888755 3.493159 7.445331 40 H 5.140017 7.189018 2.523374 5.649307 6.210443 41 H 4.155458 4.372651 4.953686 10.722298 4.479433 42 H 7.073578 6.061274 8.293305 14.919024 7.018352 43 H 6.690906 6.008354 7.443106 14.676236 6.926561 44 H 3.255741 3.979266 4.044721 10.890713 4.123819 45 H 2.502127 4.191033 2.731245 9.127305 3.740083 46 H 5.628980 6.876159 3.003827 9.652831 6.615478 47 H 6.645692 7.868743 3.484233 10.566203 7.719452 48 H 6.081105 6.860892 4.186499 11.334344 6.942065 11 12 13 14 15 11 C 0.000000 12 C 2.525481 0.000000 13 C 3.334913 1.553692 0.000000 14 C 4.762203 2.551253 1.564312 0.000000 15 C 5.832392 3.921613 2.558863 1.535391 0.000000 16 C 5.436151 2.965899 2.521953 1.506196 2.487794 17 C 7.210315 4.769367 4.811962 3.916861 4.687036 18 C 6.648980 4.352052 4.261489 3.669959 4.361456 19 C 10.301367 8.900886 8.905133 8.914962 9.277382 20 C 7.345749 5.317646 5.269183 4.933152 5.495761 21 C 8.312614 6.334479 6.497498 6.138698 6.788450 22 C 9.181242 7.409178 7.561996 7.335755 7.902732 23 C 9.185415 7.609247 7.601205 7.532346 7.942613 24 C 8.317515 6.786749 6.584033 6.592376 6.877065 25 C 7.355052 5.599430 5.334814 5.232475 5.566421 26 C 3.216314 2.511385 1.526219 2.538037 3.006631 27 C 3.576278 3.563411 2.531957 3.630179 3.686274 28 C 4.216718 4.698346 3.806031 4.781121 4.692930 29 C 4.543027 5.059347 4.349499 5.134539 5.135826 30 C 4.259477 4.380706 3.848675 4.428370 4.669352 31 C 3.604016 3.107280 2.563099 3.124888 3.632440 32 H 3.128633 4.454076 5.201185 6.624758 7.603845 33 H 1.080635 2.860902 3.518855 4.817607 5.829221 34 H 4.300572 2.634026 1.925164 2.514898 3.107178 35 H 4.893946 2.756376 2.167165 1.092596 2.155777 36 H 8.135983 5.727613 5.870970 4.953788 5.687256 37 H 8.550113 6.477308 6.781625 6.302529 7.069113 38 H 10.008969 8.260538 8.517854 8.265918 8.884703 39 H 8.570857 7.253669 6.931736 7.069039 7.214012 40 H 6.821470 5.134211 4.631866 4.609432 4.785125 41 H 3.857575 3.799334 2.721965 3.871952 3.835902 42 H 5.366695 6.103532 5.432294 6.186895 6.105160 43 H 4.928017 5.063790 4.697633 5.102164 5.382964 44 H 2.751396 1.090919 2.188836 2.817098 4.234457 45 H 3.312718 1.090596 2.180943 2.755671 4.191708 46 H 5.994668 4.212940 2.775102 2.167266 1.091781 47 H 6.795955 4.718841 3.511430 2.173541 1.092625 48 H 5.799470 4.243920 2.822702 2.173390 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.432177 0.000000 18 C 2.226332 1.365918 0.000000 19 C 7.736818 6.615128 5.704500 0.000000 20 C 3.596047 2.537527 1.474763 4.229842 0.000000 21 C 4.716930 3.036159 2.503716 3.720641 1.399603 22 C 5.972793 4.412444 3.775664 2.454077 2.420643 23 C 6.317463 5.203847 4.268391 1.436124 2.793720 24 C 5.537242 4.937682 3.764136 2.455454 2.420098 25 C 4.154384 3.755238 2.486243 3.722440 1.399128 26 C 3.866687 6.242868 5.754617 10.281983 6.760440 27 C 4.885388 7.247015 6.567752 10.532149 7.383036 28 C 6.141434 8.539979 7.921683 11.870675 8.765004 29 C 6.585713 8.989275 8.557561 12.909223 9.551812 30 C 5.872038 8.206521 7.956220 12.714992 9.086101 31 C 4.524491 6.840013 6.597483 11.468091 7.751237 32 H 6.774241 7.957310 7.052715 8.818083 7.121542 33 H 5.701554 7.617226 7.188123 11.214384 8.035818 34 H 2.486988 4.230289 3.210591 7.090641 3.800864 35 H 2.119661 4.263489 4.327951 9.794859 5.699115 36 H 3.490989 1.079668 2.207291 6.609279 2.937687 37 H 4.822105 2.755152 2.728300 4.586181 2.159824 38 H 6.860809 5.079864 4.649967 2.672744 3.404146 39 H 6.179268 5.874382 4.633290 2.675158 3.403442 40 H 3.774460 4.019653 2.683960 4.596756 2.149195 41 H 4.908804 7.154336 6.300329 9.778796 6.929002 42 H 7.651491 10.057403 9.635882 13.929405 10.624340 43 H 6.513383 8.760428 8.651371 13.602022 9.856089 44 H 3.364968 5.100173 4.957048 9.802056 6.066010 45 H 2.568431 3.917245 3.500336 8.041503 4.420294 46 H 2.772260 4.813641 4.207606 8.592275 5.106458 47 H 2.698892 4.504281 4.415736 9.459645 5.607378 48 H 3.440143 5.718248 5.414390 10.252563 6.540216 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408032 1.399143 0.000000 24 C 2.786620 2.423822 1.398575 0.000000 25 C 2.412609 2.787742 2.408712 1.386189 0.000000 26 C 8.013284 9.053765 9.017419 7.926635 6.721383 27 C 8.694356 9.601373 9.366928 8.164385 7.085015 28 C 10.077585 10.985360 10.729321 9.507247 8.451401 29 C 10.826178 11.833608 11.705073 10.538906 9.401774 30 C 10.295006 11.402321 11.435813 10.363556 9.137793 31 C 8.936921 10.068067 10.160426 9.137905 7.880461 32 H 7.866415 8.298013 8.033428 7.296064 6.810430 33 H 9.035102 9.989408 10.047387 9.157626 8.112985 34 H 5.114160 5.997666 5.838553 4.730356 3.554272 35 H 6.792665 8.061710 8.388977 7.537103 6.164105 36 H 2.942406 4.260632 5.270309 5.276416 4.277039 37 H 1.084687 2.134249 3.386447 3.871029 3.399994 38 H 2.148078 1.083985 2.155230 3.405028 3.871689 39 H 3.870632 3.405156 2.154715 1.084025 2.148193 40 H 3.393419 3.871312 3.392285 2.143903 1.083587 41 H 8.259228 9.051373 8.684868 7.429797 6.452105 42 H 11.904597 12.901112 12.745084 11.559554 10.443967 43 H 11.017362 12.176833 12.294226 11.268778 10.010399 44 H 7.000652 8.155151 8.480882 7.729296 6.503799 45 H 5.335919 6.428437 6.732002 6.032708 4.856472 46 H 6.466114 7.451648 7.321008 6.158554 4.927866 47 H 6.815007 7.969634 8.109615 7.133342 5.818506 48 H 7.845915 8.947557 8.940353 7.825538 6.543503 26 27 28 29 30 26 C 0.000000 27 C 1.393494 0.000000 28 C 2.406110 1.385615 0.000000 29 C 2.823781 2.428192 1.385285 0.000000 30 C 2.442394 2.786107 2.382125 1.390365 0.000000 31 C 1.394686 2.379189 2.721815 2.393477 1.384084 32 H 5.593747 5.534621 6.330835 7.105964 7.153131 33 H 3.019405 3.469372 3.844553 3.857910 3.447375 34 H 3.197825 3.606713 4.991620 5.875741 5.636245 35 H 2.754152 4.036313 4.995175 5.050201 4.094219 36 H 7.295957 8.321798 9.609469 10.027790 9.200195 37 H 8.304952 9.126219 10.494237 11.127773 10.472431 38 H 10.023781 10.615877 12.000408 12.818209 12.341258 39 H 8.158951 8.213312 9.504365 10.629320 10.594956 40 H 5.918717 6.168231 7.513335 8.513046 8.340019 41 H 2.144863 1.081632 2.146940 3.403002 3.867630 42 H 3.906736 3.403306 2.146096 1.083173 2.163149 43 H 3.409239 3.869080 3.379071 2.163232 1.083494 44 H 2.740153 3.975931 4.908999 4.966045 4.040664 45 H 3.460736 4.470291 5.690270 6.117345 5.424886 46 H 3.333157 3.681661 4.778924 5.486030 5.257774 47 H 4.013832 4.746916 5.674786 6.000463 5.437363 48 H 2.671178 3.207224 3.963479 4.282286 3.889881 31 32 33 34 35 31 C 0.000000 32 H 6.446105 0.000000 33 H 2.996308 4.159734 0.000000 34 H 4.437074 4.940257 4.869511 0.000000 35 H 2.818360 7.125887 4.747556 3.513605 0.000000 36 H 7.836472 8.765329 8.550624 5.268968 5.208902 37 H 9.093147 8.317353 9.209979 5.642091 6.802866 38 H 10.992899 9.038207 10.823526 7.016994 8.929244 39 H 9.444573 7.353991 9.433349 5.014827 8.076477 40 H 7.139934 6.469923 7.535210 2.781963 5.624258 41 H 3.366507 5.177604 4.032269 3.162800 4.519476 42 H 3.386878 7.871032 4.620073 6.928489 6.058317 43 H 2.134819 7.949154 3.989364 6.558154 4.566186 44 H 2.807649 5.157418 2.724891 3.622918 2.577245 45 H 4.108350 4.585880 3.808803 2.526667 3.065566 46 H 4.264046 7.361884 6.145935 2.675594 3.060776 47 H 4.441165 8.569717 6.762467 3.924789 2.517611 48 H 3.087352 7.838198 5.632039 3.766454 2.474372 36 37 38 39 40 36 H 0.000000 37 H 2.338960 0.000000 38 H 4.728218 2.460350 0.000000 39 H 6.286906 4.954992 4.298832 0.000000 40 H 4.741803 4.295160 4.955267 2.475056 0.000000 41 H 8.230050 8.802896 10.088145 7.376191 5.490908 42 H 11.091919 12.210924 13.890024 11.609724 9.535710 43 H 9.704445 11.110534 13.083678 11.553017 9.254588 44 H 5.990796 6.998169 8.950704 8.256584 6.085527 45 H 4.823437 5.433506 7.239565 6.611483 4.566062 46 H 5.825111 6.904897 8.480190 6.378710 4.037077 47 H 5.396836 7.009044 8.906117 7.542702 5.143891 48 H 6.716322 8.127315 9.939233 8.087219 5.699357 41 42 43 44 45 41 H 0.000000 42 H 4.287091 0.000000 43 H 4.950670 2.521483 0.000000 44 H 4.457419 5.962389 4.521219 0.000000 45 H 4.539030 7.172147 6.078898 1.773625 0.000000 46 H 3.520143 6.447631 6.092894 4.761605 4.400181 47 H 4.914682 6.921907 6.019036 4.921196 4.846848 48 H 3.562853 5.185128 4.589877 4.430127 4.750999 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773409 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329315 0.0729417 0.0654510 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6000935749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5576433529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000188 0.000088 -0.000095 Rot= 1.000000 -0.000003 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2265 855. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3027 3000. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006123 0.000001650 0.000004732 2 9 0.000003067 -0.000001389 -0.000003329 3 9 0.000007245 -0.000001656 -0.000004056 4 8 0.000009202 0.000007014 -0.000007862 5 7 0.000016958 0.000010584 -0.000002140 6 7 -0.000008596 0.000000029 0.000002777 7 7 0.000001855 0.000019996 0.000002072 8 7 0.000009215 0.000012493 0.000000506 9 7 0.000004058 -0.000004470 0.000003853 10 6 0.000000079 -0.000013001 -0.000003371 11 6 -0.000001555 -0.000014255 -0.000002564 12 6 -0.000004627 0.000001496 0.000000696 13 6 -0.000000147 -0.000002691 -0.000000011 14 6 -0.000009582 -0.000001600 -0.000004613 15 6 0.000003263 -0.000001934 0.000001736 16 6 -0.000008919 0.000002031 -0.000019573 17 6 -0.000008431 -0.000000024 0.000004189 18 6 -0.000008114 -0.000007002 -0.000000280 19 6 -0.000003880 0.000002090 -0.000007418 20 6 -0.000002413 -0.000000717 0.000009912 21 6 -0.000002952 -0.000000733 0.000003602 22 6 -0.000007265 0.000001489 0.000007639 23 6 0.000000202 -0.000001222 -0.000004633 24 6 0.000009108 -0.000004988 -0.000009323 25 6 0.000009645 -0.000001993 0.000004449 26 6 -0.000001576 -0.000000126 -0.000000235 27 6 -0.000003981 0.000001610 0.000003313 28 6 -0.000004666 0.000003196 0.000005985 29 6 -0.000003259 0.000002032 0.000002196 30 6 -0.000000931 0.000002829 0.000000394 31 6 -0.000001715 0.000000478 0.000002506 32 1 0.000000047 -0.000001354 0.000000633 33 1 -0.000000365 -0.000000965 0.000005051 34 1 -0.000002137 -0.000004115 0.000008328 35 1 0.000001424 -0.000004588 0.000006238 36 1 0.000003497 0.000001917 -0.000006131 37 1 0.000000992 -0.000001851 0.000000688 38 1 -0.000000824 -0.000001027 -0.000003522 39 1 -0.000002665 -0.000001754 -0.000000502 40 1 0.000002069 -0.000002734 -0.000004258 41 1 0.000000463 -0.000002518 -0.000000368 42 1 -0.000000698 0.000001202 -0.000000572 43 1 0.000001844 0.000001237 0.000000230 44 1 0.000003139 -0.000002251 0.000004394 45 1 -0.000000953 0.000002010 0.000000647 46 1 -0.000002135 -0.000001274 -0.000001293 47 1 -0.000000068 0.000002854 0.000000119 48 1 -0.000001045 0.000003996 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019996 RMS 0.000005227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000014477 RMS 0.000003139 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= 7.00D-09 DEPred=-6.23D-10 R=-1.12D+01 Trust test=-1.12D+01 RLast= 9.73D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00163 0.00276 0.00321 0.00431 Eigenvalues --- 0.00541 0.00761 0.00838 0.01251 0.01558 Eigenvalues --- 0.01566 0.01709 0.01801 0.01840 0.01913 Eigenvalues --- 0.01936 0.02035 0.02075 0.02122 0.02137 Eigenvalues --- 0.02142 0.02197 0.02211 0.02232 0.02281 Eigenvalues --- 0.02321 0.02408 0.02519 0.02562 0.02708 Eigenvalues --- 0.02839 0.02973 0.03334 0.04163 0.04694 Eigenvalues --- 0.04809 0.04896 0.04904 0.05338 0.05500 Eigenvalues --- 0.05568 0.05674 0.06190 0.06531 0.06942 Eigenvalues --- 0.07086 0.07806 0.08205 0.08854 0.10789 Eigenvalues --- 0.11789 0.12911 0.13065 0.13859 0.14338 Eigenvalues --- 0.14722 0.14954 0.15132 0.15546 0.15653 Eigenvalues --- 0.15723 0.15813 0.15967 0.16017 0.16284 Eigenvalues --- 0.16507 0.17474 0.17958 0.18698 0.19209 Eigenvalues --- 0.20426 0.20799 0.21509 0.21950 0.22304 Eigenvalues --- 0.22511 0.22629 0.22710 0.23228 0.23917 Eigenvalues --- 0.24480 0.24780 0.25480 0.26614 0.26767 Eigenvalues --- 0.27416 0.28974 0.29972 0.30495 0.30991 Eigenvalues --- 0.31312 0.31961 0.33032 0.33680 0.33810 Eigenvalues --- 0.34268 0.34456 0.34566 0.34756 0.35026 Eigenvalues --- 0.35239 0.35462 0.35510 0.35569 0.35650 Eigenvalues --- 0.35905 0.36076 0.36292 0.36533 0.36816 Eigenvalues --- 0.37416 0.37661 0.38687 0.39793 0.40290 Eigenvalues --- 0.41261 0.42039 0.42928 0.43754 0.44225 Eigenvalues --- 0.45597 0.45798 0.46734 0.47175 0.47827 Eigenvalues --- 0.48253 0.48660 0.48813 0.49497 0.49990 Eigenvalues --- 0.51137 0.51359 0.53652 0.55263 0.59788 Eigenvalues --- 0.61420 0.66185 1.27192 Eigenvalue 1 is 2.38D-06 Eigenvector: D63 D65 D67 D74 D73 1 0.28320 0.26067 0.25783 0.24491 0.24104 D76 D75 D6 D14 D5 1 0.21703 0.21317 -0.20497 0.19647 -0.19572 En-DIIS/RFO-DIIS IScMMF= 0 using points: 168 167 166 165 164 RFO step: Lambda=-4.76699364D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03864 0.47228 0.06174 0.26776 0.15958 Iteration 1 RMS(Cart)= 0.00020376 RMS(Int)= 0.00000002 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 3.27946 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24844 0.00000 -0.00002 0.00000 -0.00002 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53567 0.00001 0.00002 0.00000 0.00002 2.53569 R5 2.64894 0.00000 0.00001 0.00000 0.00001 2.64895 R6 1.83712 0.00001 0.00002 0.00000 0.00002 1.83714 R7 2.55466 -0.00001 -0.00002 0.00000 -0.00002 2.55464 R8 2.54390 -0.00001 -0.00003 0.00001 -0.00002 2.54388 R9 2.73068 0.00001 0.00002 -0.00001 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56897 0.00001 0.00002 0.00000 0.00002 2.56899 R12 2.49255 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46013 0.00001 0.00002 0.00000 0.00002 2.46015 R14 2.60671 0.00001 0.00002 0.00001 0.00002 2.60673 R15 2.19087 0.00001 0.00001 0.00000 0.00001 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 -0.00001 0.00000 -0.00001 2.04210 R18 2.93605 0.00000 0.00001 0.00000 0.00001 2.93606 R19 2.06154 0.00000 -0.00001 0.00000 -0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84630 -0.00001 -0.00003 0.00000 -0.00002 2.84628 R25 2.06471 -0.00001 -0.00001 0.00000 -0.00001 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04028 -0.00001 -0.00002 0.00000 -0.00002 2.04026 R31 2.78690 0.00001 0.00003 0.00001 0.00004 2.78694 R32 2.71388 0.00000 0.00000 0.00001 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64397 0.00001 0.00003 0.00000 0.00003 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64400 0.00001 0.00001 0.00000 0.00001 2.64401 R38 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R39 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 0.00000 2.61952 R41 2.04851 0.00000 -0.00001 0.00000 -0.00001 2.04851 R42 2.04768 0.00000 0.00001 0.00000 0.00001 2.04770 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56223 0.00001 0.00001 0.00001 0.00002 1.56225 A2 1.86726 0.00000 -0.00003 0.00000 -0.00002 1.86724 A3 1.91280 0.00001 0.00002 0.00000 0.00002 1.91281 A4 2.10681 -0.00001 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 -0.00001 0.00000 -0.00001 2.26125 A6 1.78637 0.00000 -0.00001 0.00000 -0.00001 1.78636 A7 1.78506 -0.00001 -0.00003 0.00000 -0.00002 1.78503 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95885 A9 2.01127 0.00000 0.00001 0.00000 0.00001 2.01128 A10 2.12195 0.00000 -0.00001 -0.00001 -0.00001 2.12194 A11 2.14994 0.00000 -0.00001 0.00001 0.00000 2.14994 A12 1.92925 0.00000 0.00001 0.00000 0.00001 1.92926 A13 2.14407 0.00000 -0.00003 0.00000 -0.00003 2.14404 A14 2.20986 0.00000 0.00002 0.00001 0.00002 2.20988 A15 1.95485 0.00000 -0.00001 0.00001 0.00000 1.95485 A16 1.90603 0.00000 -0.00001 -0.00001 -0.00002 1.90602 A17 1.85570 0.00000 0.00001 0.00000 0.00001 1.85572 A18 1.92852 0.00000 0.00001 0.00000 0.00002 1.92853 A19 1.91800 0.00000 0.00002 -0.00001 0.00001 1.91802 A20 1.89866 0.00000 -0.00002 0.00000 -0.00002 1.89863 A21 1.91667 0.00000 -0.00002 0.00000 -0.00002 1.91665 A22 1.92921 0.00000 0.00002 0.00001 0.00002 1.92923 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91665 0.00000 0.00002 -0.00001 0.00002 1.91667 A25 1.90681 0.00000 -0.00001 0.00000 -0.00001 1.90680 A26 1.92702 0.00000 -0.00001 0.00000 -0.00001 1.92701 A27 1.94218 0.00000 0.00001 0.00000 0.00001 1.94219 A28 1.92729 0.00000 -0.00001 0.00000 -0.00001 1.92728 A29 1.88479 0.00000 0.00003 -0.00001 0.00002 1.88480 A30 1.91553 0.00000 0.00002 0.00001 0.00003 1.91556 A31 1.90363 0.00000 -0.00001 -0.00001 -0.00001 1.90362 A32 1.88927 0.00000 -0.00005 0.00000 -0.00005 1.88922 A33 1.92017 0.00000 0.00004 0.00000 0.00004 1.92021 A34 1.92795 0.00000 -0.00002 0.00000 -0.00002 1.92793 A35 1.92807 0.00000 -0.00003 0.00000 -0.00003 1.92804 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89503 0.00000 0.00001 0.00000 0.00002 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98441 0.00000 -0.00001 -0.00001 -0.00002 1.98440 A40 2.14172 0.00000 -0.00002 0.00001 -0.00001 2.14171 A41 2.15699 0.00000 0.00003 0.00000 0.00003 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 -0.00001 2.11201 A44 2.24475 0.00000 0.00000 0.00000 0.00001 2.24476 A45 1.99304 0.00000 0.00000 0.00000 -0.00001 1.99303 A46 2.08163 0.00000 0.00002 -0.00001 0.00001 2.08164 A47 2.20845 0.00000 -0.00001 0.00001 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00001 0.00000 0.00000 2.07855 A51 2.10683 0.00000 -0.00001 0.00000 -0.00001 2.10682 A52 2.09869 0.00000 0.00001 0.00000 0.00002 2.09870 A53 2.07749 0.00000 0.00000 -0.00001 -0.00001 2.07748 A54 2.08923 0.00000 0.00000 0.00000 -0.00001 2.08922 A55 2.10114 0.00000 -0.00001 0.00001 0.00000 2.10114 A56 2.09278 0.00000 0.00001 -0.00001 0.00000 2.09278 A57 2.09241 0.00000 -0.00002 0.00000 -0.00002 2.09240 A58 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09504 A59 2.09572 0.00001 0.00002 0.00000 0.00003 2.09575 A60 2.09013 -0.00001 -0.00003 0.00000 -0.00003 2.09010 A61 2.09271 0.00000 0.00001 0.00000 0.00001 2.09272 A62 2.10034 0.00000 0.00001 0.00001 0.00002 2.10036 A63 2.10585 0.00000 0.00001 0.00000 0.00001 2.10586 A64 2.08348 0.00000 0.00001 0.00000 0.00001 2.08349 A65 2.09385 0.00000 -0.00002 0.00000 -0.00002 2.09383 A66 2.09789 -0.00001 -0.00001 0.00000 -0.00002 2.09787 A67 2.14015 0.00001 0.00001 0.00000 0.00001 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00001 0.00000 0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00001 2.07572 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00000 2.09938 A77 2.12021 0.00000 -0.00001 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11990 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08218 0.00000 0.00001 0.00000 0.00001 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08491 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14013 0.00000 -0.00004 0.00000 -0.00004 3.14009 A85 3.14383 0.00000 -0.00002 0.00001 0.00000 3.14382 D1 -0.00057 0.00000 -0.00008 0.00001 -0.00007 -0.00064 D2 3.12915 0.00000 -0.00004 0.00003 -0.00001 3.12914 D3 0.00838 0.00000 0.00002 0.00000 0.00002 0.00839 D4 -3.11023 0.00000 0.00000 -0.00001 -0.00001 -3.11024 D5 1.21058 0.00000 -0.00003 -0.00001 -0.00004 1.21054 D6 -0.90681 0.00000 -0.00006 -0.00001 -0.00006 -0.90687 D7 -3.00534 0.00000 -0.00006 -0.00001 -0.00006 -3.00540 D8 0.00669 0.00000 -0.00002 -0.00001 -0.00003 0.00666 D9 3.08184 0.00000 0.00005 0.00002 0.00007 3.08191 D10 -0.00840 0.00000 -0.00004 0.00001 -0.00004 -0.00844 D11 3.13691 0.00000 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-0.03571 0.00000 0.00000 0.00002 0.00002 -0.03569 D49 -3.14109 0.00000 0.00002 -0.00001 0.00001 -3.14108 D50 2.03797 0.00000 -0.00003 0.00002 -0.00001 2.03796 D51 -1.06741 0.00000 -0.00001 -0.00001 -0.00002 -1.06743 D52 -2.13563 0.00000 -0.00001 0.00001 0.00000 -2.13564 D53 1.04217 0.00000 0.00000 -0.00002 -0.00001 1.04216 D54 1.00210 0.00000 0.00010 -0.00001 0.00009 1.00219 D55 3.10014 0.00000 0.00012 -0.00001 0.00010 3.10025 D56 -1.08989 0.00000 0.00008 -0.00001 0.00006 -1.08982 D57 -1.13649 0.00000 0.00009 -0.00002 0.00007 -1.13643 D58 0.96154 0.00000 0.00010 -0.00002 0.00008 0.96163 D59 3.05470 0.00000 0.00007 -0.00002 0.00004 3.05475 D60 3.07964 0.00000 0.00014 -0.00002 0.00011 3.07975 D61 -1.10551 0.00000 0.00015 -0.00002 0.00013 -1.10538 D62 0.98765 0.00000 0.00011 -0.00002 0.00009 0.98774 D63 2.36308 0.00000 0.00016 0.00000 0.00016 2.36323 D64 -0.79157 0.00000 0.00020 0.00002 0.00023 -0.79134 D65 -1.77270 0.00000 0.00018 0.00001 0.00019 -1.77252 D66 1.35584 0.00000 0.00023 0.00003 0.00026 1.35610 D67 0.30321 0.00000 0.00016 0.00000 0.00017 0.30337 D68 -2.85144 0.00000 0.00021 0.00003 0.00024 -2.85120 D69 -0.01443 0.00000 0.00003 0.00000 0.00004 -0.01439 D70 3.13979 0.00000 -0.00001 -0.00002 -0.00003 3.13976 D71 3.10195 0.00000 0.00006 0.00001 0.00007 3.10202 D72 -0.02701 0.00000 0.00001 -0.00001 0.00000 -0.02701 D73 2.82940 0.00000 0.00000 -0.00004 -0.00004 2.82937 D74 -0.31147 0.00000 -0.00001 -0.00003 -0.00004 -0.31151 D75 -0.32540 0.00000 0.00005 -0.00002 0.00003 -0.32536 D76 2.81691 0.00000 0.00004 -0.00001 0.00003 2.81694 D77 3.12942 0.00000 0.00001 0.00003 0.00003 3.12945 D78 -0.03280 0.00000 0.00001 0.00001 0.00002 -0.03278 D79 -0.01289 0.00000 0.00002 0.00002 0.00004 -0.01286 D80 3.10807 0.00000 0.00003 0.00000 0.00003 3.10810 D81 -3.13303 0.00000 0.00000 -0.00001 0.00000 -3.13303 D82 0.00342 0.00000 -0.00003 -0.00001 -0.00004 0.00338 D83 0.00927 0.00000 -0.00001 0.00000 -0.00001 0.00926 D84 -3.13746 0.00000 -0.00004 -0.00001 -0.00005 -3.13751 D85 0.00730 0.00000 0.00000 -0.00002 -0.00002 0.00728 D86 3.13870 0.00000 0.00000 -0.00002 -0.00002 3.13868 D87 -3.11391 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01749 0.00000 -0.00001 0.00000 -0.00001 0.01747 D89 3.14013 0.00000 -0.00003 0.00001 -0.00002 3.14011 D90 0.00203 0.00000 -0.00002 0.00000 -0.00002 0.00201 D91 0.00868 0.00000 -0.00003 0.00001 -0.00002 0.00866 D92 -3.12942 0.00000 -0.00002 0.00000 -0.00002 -3.12944 D93 3.13950 0.00000 0.00004 0.00001 0.00005 3.13954 D94 0.00013 0.00000 0.00006 0.00000 0.00005 0.00019 D95 -0.00560 0.00000 0.00003 0.00002 0.00005 -0.00555 D96 3.13822 0.00000 0.00005 0.00000 0.00006 3.13828 D97 -0.00012 0.00000 -0.00002 -0.00002 -0.00003 -0.00016 D98 -3.13655 0.00000 0.00002 -0.00001 0.00001 -3.13654 D99 3.13923 0.00000 -0.00004 -0.00001 -0.00004 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10665 0.00000 0.00004 -0.00002 0.00002 -3.10663 D102 0.02487 0.00000 0.00007 -0.00001 0.00006 0.02493 D103 0.00066 0.00000 0.00003 0.00000 0.00003 0.00070 D104 3.13219 0.00000 0.00005 0.00001 0.00007 3.13225 D105 -0.02615 0.00000 -0.00005 -0.00001 -0.00006 -0.02621 D106 3.10462 0.00000 -0.00005 0.00002 -0.00003 3.10459 D107 -3.13258 0.00000 -0.00003 -0.00004 -0.00007 -3.13264 D108 -0.00180 0.00000 -0.00003 -0.00001 -0.00004 -0.00184 D109 3.14067 0.00000 -0.00001 0.00002 0.00001 3.14068 D110 0.00095 0.00000 -0.00002 0.00000 -0.00002 0.00093 D111 0.00924 0.00000 -0.00003 0.00001 -0.00003 0.00921 D112 -3.13049 0.00000 -0.00004 -0.00001 -0.00005 -3.13054 D113 -3.14118 0.00000 0.00000 -0.00002 -0.00002 -3.14120 D114 -0.00109 0.00000 0.00001 -0.00001 -0.00001 -0.00109 D115 -0.00146 0.00000 0.00001 0.00000 0.00000 -0.00146 D116 3.13863 0.00000 0.00002 0.00000 0.00002 3.13865 D117 0.00034 0.00000 0.00000 0.00000 -0.00001 0.00034 D118 3.14133 0.00000 -0.00001 0.00001 0.00000 3.14133 D119 -3.13973 0.00000 -0.00002 -0.00001 -0.00002 -3.13975 D120 0.00125 0.00000 -0.00002 0.00001 -0.00001 0.00124 D121 3.13228 0.00000 0.00002 0.00004 0.00005 3.13233 D122 0.00131 0.00000 0.00002 0.00001 0.00002 0.00133 D123 -0.00872 0.00000 0.00002 0.00002 0.00004 -0.00868 D124 -3.13969 0.00000 0.00002 0.00000 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000864 0.000006 NO RMS Displacement 0.000204 0.000004 NO Predicted change in Energy=-7.810639D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988479 7.925241 6.666785 2 9 0 -2.032134 10.800072 2.837320 3 9 0 2.387691 9.510166 -0.021428 4 8 0 1.075922 8.398720 4.442629 5 7 0 1.120294 11.153846 5.092957 6 7 0 2.125720 10.891013 5.957573 7 7 0 2.739698 12.499737 4.489692 8 7 0 -0.505160 7.357775 6.483458 9 7 0 3.779302 4.284713 11.994617 10 6 0 3.068305 11.722637 5.555638 11 6 0 1.508196 12.107783 4.225954 12 6 0 -0.107283 10.392696 5.135198 13 6 0 -0.066057 9.168029 4.179966 14 6 0 -1.360492 8.308930 4.362928 15 6 0 -1.357665 7.090946 3.428092 16 6 0 -1.491111 7.853086 5.792522 17 6 0 -2.205336 7.240777 8.035403 18 6 0 -0.886375 7.012519 7.763411 19 6 0 2.993016 4.749950 11.280876 20 6 0 0.113083 6.438004 8.683194 21 6 0 -0.103964 6.415835 10.065689 22 6 0 0.834696 5.860938 10.920551 23 6 0 2.016617 5.324419 10.398217 24 6 0 2.249098 5.351076 9.019353 25 6 0 1.301572 5.904791 8.172529 26 6 0 0.048622 9.657477 2.738917 27 6 0 1.174580 9.344584 1.979882 28 6 0 1.292261 9.826379 0.686070 29 6 0 0.322392 10.622743 0.099403 30 6 0 -0.806478 10.941882 0.845669 31 6 0 -0.921993 10.458190 2.137330 32 1 0 4.026090 11.775317 6.052971 33 1 0 0.868666 12.478493 3.437703 34 1 0 0.945596 7.984822 5.312587 35 1 0 -2.220453 8.939503 4.125036 36 1 0 -2.753176 7.028030 8.941090 37 1 0 -1.004510 6.851955 10.484446 38 1 0 0.662401 5.849004 11.990685 39 1 0 3.167168 4.937374 8.617976 40 1 0 1.476037 5.923023 7.103228 41 1 0 1.956117 8.733309 2.410551 42 1 0 0.450926 10.982952 -0.914005 43 1 0 -1.597005 11.561026 0.438627 44 1 0 -0.943573 11.046112 4.882698 45 1 0 -0.223701 10.055685 6.165863 46 1 0 -0.469828 6.482165 3.610066 47 1 0 -2.246570 6.478265 3.596302 48 1 0 -1.352086 7.411016 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883037 0.000000 3 F 8.726247 5.419516 0.000000 4 O 4.657296 4.243056 4.783707 0.000000 5 N 5.457366 3.892410 5.519503 2.831186 0.000000 6 N 5.954311 5.199231 6.141972 3.099783 1.351859 7 N 7.647075 5.328187 5.423251 4.425913 2.190392 8 N 2.553918 5.241696 7.437400 2.783589 4.357264 9 N 9.351047 12.652224 13.176770 9.014757 10.093970 10 C 7.234604 5.852765 6.038371 4.031972 2.081428 11 C 6.608434 4.021486 5.055826 3.740449 1.346164 12 C 4.090890 3.025104 5.796080 2.419827 1.445019 13 C 4.033527 2.886472 4.877463 1.401765 2.486856 14 C 2.846983 2.997395 5.891895 2.439370 3.844580 15 C 3.720851 3.815959 5.637332 2.943112 5.041748 16 C 1.735411 4.208403 7.182829 2.951201 4.266596 17 C 1.718988 6.302274 9.547699 5.001551 5.918607 18 C 2.540568 6.318599 8.806899 4.098751 5.320586 19 C 8.194546 11.539053 12.278768 7.984384 9.099852 20 C 3.987162 7.602883 9.506969 4.770100 6.011941 21 C 4.706515 8.671142 10.841271 6.078056 6.976792 22 C 6.080505 9.897090 11.638538 6.961466 7.877646 23 C 6.763050 10.175575 11.235087 6.767958 7.932931 24 C 6.292306 9.286444 9.952536 5.622356 7.096684 25 C 4.975340 7.971313 9.017722 4.492522 6.088448 26 C 5.258590 2.375869 3.621112 2.354240 2.988161 27 C 6.427491 3.624453 2.346124 2.639983 3.601057 28 C 7.596578 4.077690 1.341832 4.024518 4.605692 29 C 7.833829 3.615443 2.349019 4.937377 5.084712 30 C 6.909894 2.342865 3.606159 4.790535 4.668708 31 C 5.585889 1.356201 4.063619 3.680691 3.659318 32 H 8.025212 6.927741 6.686821 4.764252 3.122739 33 H 6.785031 3.404731 4.804580 4.206825 2.134917 34 H 4.161051 4.787427 5.732192 0.972174 3.181426 35 H 2.842371 2.270550 6.225257 3.355503 4.123200 36 H 2.456180 7.211395 10.626206 6.064400 6.843556 37 H 4.434255 8.667305 11.355462 6.574514 7.217286 38 H 6.781120 10.749776 12.675630 7.977794 8.713763 39 H 7.115229 9.737554 9.805984 5.812723 7.433706 40 H 4.912358 7.368232 8.028663 3.656222 5.615092 41 H 6.574003 4.512182 2.589264 2.239650 3.708490 42 H 8.868341 4.502385 2.591689 5.980167 6.046557 43 H 7.344732 2.553844 4.505051 5.759926 5.404841 44 H 4.135752 2.330037 6.124288 3.358676 2.077345 45 H 3.526147 3.860537 6.737917 2.721045 2.040443 46 H 4.215399 4.656422 5.524669 2.599171 5.152869 47 H 3.474483 4.393183 6.614891 3.929806 5.952883 48 H 4.613749 3.486244 4.917031 3.333138 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436424 6.398748 0.000000 9 N 9.100738 11.175477 7.627136 0.000000 10 C 1.319703 1.359451 5.716863 9.863502 0.000000 11 C 2.204625 1.319009 5.631385 11.256575 2.085747 12 C 2.431239 3.600222 3.344675 9.973195 3.468410 13 C 3.306426 4.366746 2.962416 9.985106 4.271150 14 C 4.622091 5.864341 2.476476 10.042632 5.717534 15 C 5.742192 6.868071 3.183272 10.375390 6.750424 16 C 4.726279 6.417825 1.301854 8.886873 5.984798 17 C 6.033212 8.042517 2.304956 7.760771 7.351706 18 C 5.232254 7.346782 1.379422 6.863860 6.534444 19 C 8.173274 10.307451 6.484845 1.159361 9.022326 20 C 5.595445 7.824907 2.463137 5.389188 6.814857 21 C 6.471115 8.728804 3.725667 4.831376 7.652842 22 C 7.183283 9.437088 4.870681 3.508391 8.254140 23 C 7.121670 9.323020 5.081263 2.595484 8.092824 24 C 6.330926 8.477138 4.247770 3.511530 7.298302 25 C 5.517940 7.689266 2.868519 4.834476 6.619425 26 C 4.024388 4.287837 4.429096 11.333691 4.617065 27 C 4.372429 4.324782 5.201070 11.518757 4.693332 28 C 5.442136 4.869236 6.552437 12.836615 5.519313 29 C 6.135317 5.351740 7.218103 13.914631 6.206473 30 C 5.893381 5.318006 6.687397 13.771213 6.148767 31 C 4.906134 4.807235 5.354918 12.545123 5.404270 32 H 2.098213 2.150216 6.342887 9.564163 1.080494 33 H 3.232650 2.146601 6.114391 12.199615 3.145692 34 H 3.202288 4.927516 1.966932 8.146792 4.305372 35 H 5.104489 6.116481 3.317566 10.935924 6.145195 36 H 6.901279 8.940145 3.346979 7.715120 8.209157 37 H 6.826779 9.047299 4.063633 5.635265 8.037693 38 H 7.997599 10.237788 5.828305 3.487419 9.038681 39 H 6.603649 8.626401 4.888814 3.493190 7.444963 40 H 5.139605 7.188921 2.523445 5.649316 6.210143 41 H 4.155216 4.372964 4.953639 10.722328 4.479354 42 H 7.073328 6.061275 8.293278 14.919015 7.018125 43 H 6.690768 6.008270 7.443079 14.676182 6.926402 44 H 3.255760 3.979191 4.044560 10.890429 4.123797 45 H 2.502186 4.191022 2.731081 9.127021 3.740107 46 H 5.628997 6.876480 3.004050 9.653216 6.615601 47 H 6.645666 7.868872 3.484496 10.566669 7.719477 48 H 6.080937 6.860963 4.186622 11.334631 6.941964 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335047 1.553698 0.000000 14 C 4.762291 2.551277 1.564317 0.000000 15 C 5.832529 3.921635 2.558875 1.535387 0.000000 16 C 5.436214 2.965919 2.521942 1.506185 2.487809 17 C 7.210407 4.769445 4.811986 3.916859 4.687037 18 C 6.649006 4.352020 4.261481 3.669979 4.361566 19 C 10.301181 8.900662 8.905070 8.915008 9.277656 20 C 7.345728 5.317558 5.269174 4.933202 5.495956 21 C 8.312631 6.334443 6.497519 6.138742 6.788611 22 C 9.181194 7.409080 7.561991 7.335798 7.902930 23 C 9.185279 7.609057 7.601152 7.532388 7.942861 24 C 8.317374 6.786540 6.583977 6.592445 6.877361 25 C 7.354948 5.599244 5.334763 5.232544 5.566703 26 C 3.216463 2.511377 1.526215 2.538030 3.006607 27 C 3.576508 3.563387 2.531940 3.630162 3.686253 28 C 4.216896 4.698316 3.806016 4.781112 4.692908 29 C 4.543115 5.059325 4.349491 5.134537 5.135791 30 C 4.259503 4.380701 3.848677 4.428373 4.669307 31 C 3.604070 3.107291 2.563104 3.124883 3.632384 32 H 3.128629 4.454068 5.201132 6.624753 7.603824 33 H 1.080631 2.860859 3.519067 4.817722 5.829435 34 H 4.300709 2.633985 1.925163 2.514943 3.107306 35 H 4.893977 2.756390 2.167179 1.092589 2.155760 36 H 8.136074 5.727700 5.870989 4.953770 5.687228 37 H 8.550213 6.477370 6.781694 6.302577 7.069227 38 H 10.008933 8.260463 8.517858 8.265954 8.884879 39 H 8.570695 7.253434 6.931676 7.069125 7.214353 40 H 6.821364 5.134006 4.631801 4.609522 4.785450 41 H 3.857900 3.799327 2.721947 3.871920 3.835870 42 H 5.366771 6.103512 5.432288 6.186894 6.105122 43 H 4.927988 5.063798 4.697643 5.102177 5.382918 44 H 2.751296 1.090913 2.188850 2.817118 4.234465 45 H 3.312676 1.090596 2.180957 2.755726 4.191771 46 H 5.994954 4.213041 2.775191 2.167292 1.091780 47 H 6.796043 4.718847 3.511429 2.173519 1.092623 48 H 5.799533 4.243874 2.822657 2.173363 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226356 1.365920 0.000000 19 C 7.736852 6.615147 5.704512 0.000000 20 C 3.596092 2.537547 1.474783 4.229834 0.000000 21 C 4.716972 3.036174 2.503734 3.720637 1.399605 22 C 5.972831 4.412462 3.775680 2.454073 2.420640 23 C 6.317494 5.203864 4.268401 1.436126 2.793710 24 C 5.537297 4.937723 3.764171 2.455453 2.420119 25 C 4.154438 3.755271 2.486272 3.722427 1.399143 26 C 3.866666 6.242878 5.754612 10.281942 6.760443 27 C 4.885355 7.247011 6.567744 10.532134 7.383046 28 C 6.141408 8.539978 7.921680 11.870662 8.765018 29 C 6.585696 8.989282 8.557560 12.909193 9.551822 30 C 5.872030 8.206538 7.956219 12.714941 9.086105 31 C 4.524477 6.840028 6.597477 11.468031 7.751233 32 H 6.774307 7.957560 7.052812 8.817823 7.121559 33 H 5.701588 7.617218 7.188100 11.214214 8.035769 34 H 2.487013 4.230331 3.210612 7.090613 3.800883 35 H 2.119611 4.263434 4.327909 9.794828 5.699096 36 H 3.490990 1.079657 2.207287 6.609310 2.937701 37 H 4.822157 2.755173 2.728328 4.586169 2.159834 38 H 6.860844 5.079882 4.649981 2.672736 3.404140 39 H 6.179331 5.874424 4.633327 2.675162 3.403466 40 H 3.774528 4.019694 2.683997 4.596745 2.149219 41 H 4.908757 7.154320 6.300316 9.778802 6.929014 42 H 7.651475 10.057410 9.635883 13.929380 10.624354 43 H 6.513388 8.760458 8.651380 13.601964 9.856097 44 H 3.364966 5.100213 4.956980 9.801789 6.065884 45 H 2.568493 3.917367 3.500308 8.041234 4.420180 46 H 2.772283 4.813635 4.207738 8.592623 5.106697 47 H 2.698932 4.504303 4.415920 9.460074 5.607678 48 H 3.440138 5.718244 5.414476 10.252815 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408034 1.399151 0.000000 24 C 2.786653 2.423850 1.398579 0.000000 25 C 2.412624 2.787745 2.408694 1.386189 0.000000 26 C 8.013308 9.053770 9.017387 7.926605 6.721359 27 C 8.694396 9.601399 9.366915 8.164364 7.084996 28 C 10.077624 10.985386 10.729312 9.507234 8.451391 29 C 10.826204 11.833617 11.705050 10.538889 9.401767 30 C 10.295018 11.402311 11.435774 10.363531 9.137781 31 C 8.936928 10.068051 10.160378 9.137871 7.880438 32 H 7.866594 8.298085 8.033257 7.295752 6.810183 33 H 9.035045 9.989305 10.047254 9.157537 8.112924 34 H 5.114223 5.997704 5.838533 4.730312 3.554225 35 H 6.792627 8.061670 8.388945 7.537111 6.164117 36 H 2.942419 4.260657 5.270335 5.276462 4.277071 37 H 1.084685 2.134240 3.386445 3.871060 3.400014 38 H 2.148074 1.083981 2.155236 3.405048 3.871688 39 H 3.870662 3.405179 2.154722 1.084022 2.148201 40 H 3.393442 3.871322 3.392272 2.143895 1.083594 41 H 8.259283 9.051420 8.684871 7.429778 6.452079 42 H 11.904627 12.901125 12.745067 11.559544 10.443965 43 H 11.017372 12.176819 12.294184 11.268756 10.010394 44 H 7.000557 8.154995 8.480651 7.729069 6.503602 45 H 5.335868 6.428310 6.731769 6.032453 4.856242 46 H 6.466322 7.451905 7.321323 6.158921 4.928213 47 H 6.815250 7.969938 8.110004 7.133798 5.818937 48 H 7.846052 8.947732 8.940575 7.825807 6.543752 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406106 1.385614 0.000000 29 C 2.823778 2.428192 1.385286 0.000000 30 C 2.442393 2.786107 2.382125 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593608 5.534404 6.330546 7.105686 7.152924 33 H 3.019753 3.469901 3.845078 3.858299 3.447597 34 H 3.197829 3.606703 4.991610 5.875737 5.636251 35 H 2.754182 4.036339 4.995218 5.050255 4.094276 36 H 7.295959 8.321785 9.609458 10.027787 9.200202 37 H 8.305015 9.126294 10.494310 11.127831 10.472476 38 H 10.023791 10.615911 12.000440 12.818220 12.341248 39 H 8.158924 8.213294 9.504356 10.629311 10.594939 40 H 5.918688 6.168194 7.513313 8.513038 8.340016 41 H 2.144865 1.081634 2.146938 3.403002 3.867633 42 H 3.906734 3.403308 2.146099 1.083175 2.163147 43 H 3.409241 3.869079 3.379065 2.163223 1.083492 44 H 2.740175 3.975942 4.909011 4.966067 4.040701 45 H 3.460735 4.470267 5.690242 6.117328 5.424891 46 H 3.333212 3.681714 4.778963 5.486051 5.257785 47 H 4.013777 4.746879 5.674737 6.000380 5.437253 48 H 2.671089 3.207152 3.963411 4.282202 3.889776 31 32 33 34 35 31 C 0.000000 32 H 6.445975 0.000000 33 H 2.996507 4.159737 0.000000 34 H 4.437082 4.940188 4.869721 0.000000 35 H 2.818401 7.125874 4.747582 3.513625 0.000000 36 H 7.836478 8.765639 8.550588 5.269004 5.208829 37 H 9.093189 8.317716 9.209957 5.642201 6.802828 38 H 10.992884 9.038365 10.823408 7.017044 8.929191 39 H 9.444545 7.353534 9.433283 5.014770 8.076510 40 H 7.139918 6.469556 7.535195 2.781866 5.624306 41 H 3.366509 5.177434 4.032864 3.162783 4.519482 42 H 3.386876 7.870730 4.620445 6.928486 6.058373 43 H 2.134826 7.948961 3.989454 6.558166 4.566255 44 H 2.807698 5.157405 2.724690 3.622880 2.577262 45 H 4.108370 4.585913 3.808690 2.526620 3.065593 46 H 4.264057 7.361965 6.146319 2.675814 3.060783 47 H 4.441048 8.569728 6.762588 3.924955 2.517526 48 H 3.087226 7.838058 5.632220 3.766529 2.474358 36 37 38 39 40 36 H 0.000000 37 H 2.338970 0.000000 38 H 4.728244 2.460337 0.000000 39 H 6.286949 4.955021 4.298847 0.000000 40 H 4.741838 4.295192 4.955272 2.475053 0.000000 41 H 8.230028 8.802987 10.088205 7.376171 5.490846 42 H 11.091915 12.210983 13.890038 11.609722 9.535709 43 H 9.704467 11.110576 13.083660 11.553003 9.254598 44 H 5.990843 6.998160 8.950562 8.256342 6.085336 45 H 4.823570 5.433573 7.239468 6.611199 4.565814 46 H 5.825072 6.905051 8.480424 6.379129 4.037475 47 H 5.396819 7.009200 8.906388 7.543217 5.144378 48 H 6.716292 8.127411 9.939388 8.087538 5.699647 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950671 2.521469 0.000000 44 H 4.457440 5.962414 4.521270 0.000000 45 H 4.539014 7.172132 6.078919 1.773605 0.000000 46 H 3.520184 6.447642 6.092897 4.761685 4.400310 47 H 4.914652 6.921818 6.018913 4.921163 4.846915 48 H 3.562777 5.185045 4.589774 4.430079 4.750998 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773421 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329293 0.0729429 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5966136281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5541637554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000303 -0.000113 0.000116 Rot= 1.000000 0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3367 3324. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3110 1485. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 6 cycles NFock= 6 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 -0.000000295 0.000000446 -0.000000444 2 9 0.000000745 0.000002346 0.000000511 3 9 -0.000000134 0.000001265 -0.000000113 4 8 -0.000000228 0.000000262 -0.000001335 5 7 0.000001669 0.000000633 0.000001944 6 7 0.000000394 -0.000000245 -0.000001606 7 7 0.000001933 0.000000042 0.000000574 8 7 -0.000000143 -0.000000546 0.000000248 9 7 0.000000497 -0.000002012 -0.000001320 10 6 0.000000299 -0.000000704 0.000001925 11 6 -0.000001664 -0.000000748 0.000000895 12 6 -0.000001097 0.000000893 0.000000235 13 6 0.000000135 0.000000022 0.000000524 14 6 -0.000000402 0.000000786 0.000000303 15 6 0.000000149 0.000000361 0.000000324 16 6 0.000001151 0.000000129 0.000000853 17 6 0.000000892 -0.000000215 -0.000000797 18 6 0.000000455 0.000000145 -0.000000783 19 6 -0.000001946 -0.000000811 -0.000001416 20 6 -0.000000746 -0.000000756 -0.000001392 21 6 -0.000000861 -0.000000109 0.000000210 22 6 0.000000307 -0.000001195 -0.000000358 23 6 0.000001568 -0.000002772 -0.000000812 24 6 -0.000000865 -0.000000100 -0.000001283 25 6 0.000001391 -0.000001330 -0.000000611 26 6 0.000000729 -0.000000774 -0.000000261 27 6 -0.000000176 0.000000943 0.000000400 28 6 -0.000000198 -0.000000090 0.000001221 29 6 0.000000391 0.000001756 0.000000125 30 6 -0.000000292 0.000001461 0.000000598 31 6 -0.000000559 -0.000000133 0.000000827 32 1 0.000000446 -0.000000363 0.000000123 33 1 0.000000798 0.000000201 0.000000716 34 1 -0.000000605 0.000000180 0.000000252 35 1 0.000000164 0.000000138 0.000000743 36 1 -0.000000229 -0.000000771 0.000000606 37 1 -0.000000434 -0.000000609 -0.000000424 38 1 -0.000000523 -0.000001493 -0.000000640 39 1 -0.000000948 -0.000000701 -0.000001167 40 1 -0.000000447 -0.000000474 -0.000000278 41 1 -0.000000110 0.000000531 -0.000000023 42 1 -0.000000227 0.000001349 0.000000454 43 1 0.000000006 0.000001344 0.000000636 44 1 -0.000000125 -0.000000228 0.000000627 45 1 0.000000519 0.000000105 0.000000459 46 1 -0.000000544 0.000000665 -0.000000426 47 1 -0.000000591 0.000000391 -0.000000368 48 1 -0.000000248 0.000000787 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002772 RMS 0.000000855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002177 RMS 0.000000463 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= -7.54D-09 DEPred=-7.81D-09 R= 9.65D-01 Trust test= 9.65D-01 RLast= 9.86D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00018 0.00208 0.00296 0.00395 0.00494 Eigenvalues --- 0.00537 0.00722 0.00968 0.01160 0.01489 Eigenvalues --- 0.01619 0.01739 0.01821 0.01886 0.01942 Eigenvalues --- 0.01993 0.02082 0.02088 0.02136 0.02141 Eigenvalues --- 0.02173 0.02196 0.02218 0.02263 0.02285 Eigenvalues --- 0.02325 0.02381 0.02447 0.02643 0.02825 Eigenvalues --- 0.02906 0.03190 0.03435 0.04331 0.04666 Eigenvalues --- 0.04792 0.04939 0.05147 0.05384 0.05499 Eigenvalues --- 0.05553 0.05679 0.06193 0.06573 0.07163 Eigenvalues --- 0.07726 0.07884 0.08406 0.08602 0.11459 Eigenvalues --- 0.11952 0.12979 0.13122 0.13766 0.14436 Eigenvalues --- 0.14843 0.15068 0.15198 0.15560 0.15643 Eigenvalues --- 0.15719 0.15746 0.15934 0.16066 0.16157 Eigenvalues --- 0.16471 0.17605 0.18251 0.18761 0.19725 Eigenvalues --- 0.20597 0.21048 0.21650 0.22103 0.22374 Eigenvalues --- 0.22496 0.22729 0.23374 0.23476 0.23944 Eigenvalues --- 0.24448 0.24784 0.25749 0.25866 0.26819 Eigenvalues --- 0.27629 0.28654 0.29800 0.30239 0.30617 Eigenvalues --- 0.31359 0.32085 0.32845 0.33652 0.34193 Eigenvalues --- 0.34425 0.34537 0.34561 0.34747 0.35097 Eigenvalues --- 0.35320 0.35438 0.35536 0.35617 0.35686 Eigenvalues --- 0.35889 0.36251 0.36306 0.36681 0.37027 Eigenvalues --- 0.37920 0.38339 0.38869 0.40270 0.40965 Eigenvalues --- 0.41213 0.42280 0.43065 0.43606 0.44387 Eigenvalues --- 0.45797 0.46355 0.46505 0.47078 0.47617 Eigenvalues --- 0.48053 0.48617 0.49007 0.49772 0.50035 Eigenvalues --- 0.51018 0.51417 0.53508 0.55396 0.59619 Eigenvalues --- 0.61930 0.64871 1.26806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 169 168 167 166 165 RFO step: Lambda=-1.17142420D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.45146 0.01397 0.13493 0.01684 0.38280 Iteration 1 RMS(Cart)= 0.00021716 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 3.27945 0.00000 0.00000 -0.00002 -0.00002 3.27944 R2 3.24842 0.00000 0.00000 -0.00001 0.00000 3.24841 R3 2.56285 0.00000 0.00000 -0.00001 -0.00001 2.56284 R4 2.53569 0.00000 0.00000 -0.00001 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64894 R6 1.83714 0.00000 0.00000 -0.00001 -0.00001 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 -0.00001 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00001 0.00001 2.46015 R14 2.60673 0.00000 -0.00001 0.00002 0.00002 2.60675 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00001 0.00001 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00002 0.00001 2.06154 R20 2.06093 0.00000 0.00000 0.00001 0.00001 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00002 2.95611 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90145 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 -0.00001 0.00001 0.00000 2.78694 R32 2.71388 0.00000 -0.00001 0.00000 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00000 -0.00001 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04770 0.00000 0.00000 0.00001 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00001 0.00001 2.61844 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00001 0.00001 2.61782 R48 2.62740 0.00000 0.00000 0.00001 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 -0.00002 -0.00001 2.61553 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00001 0.00001 1.56226 A2 1.86724 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-0.00002 0.00131 D123 -0.00868 0.00000 -0.00001 -0.00003 -0.00004 -0.00872 D124 -3.13968 0.00000 0.00001 -0.00002 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.001188 0.000006 NO RMS Displacement 0.000217 0.000004 NO Predicted change in Energy=-4.029370D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988584 7.924945 6.666671 2 9 0 -2.032117 10.800212 2.837452 3 9 0 2.387638 9.510367 -0.021431 4 8 0 1.075871 8.398641 4.442563 5 7 0 1.120362 11.153708 5.092971 6 7 0 2.125924 10.890632 5.957358 7 7 0 2.739832 12.499476 4.489596 8 7 0 -0.505203 7.357743 6.483444 9 7 0 3.779390 4.285186 11.994755 10 6 0 3.068547 11.722189 5.555371 11 6 0 1.508242 12.107693 4.226009 12 6 0 -0.107247 10.392613 5.135243 13 6 0 -0.066090 9.167988 4.179956 14 6 0 -1.360522 8.308899 4.362915 15 6 0 -1.357660 7.090931 3.428064 16 6 0 -1.491169 7.853003 5.792489 17 6 0 -2.205458 7.240477 8.035296 18 6 0 -0.886458 7.012386 7.763369 19 6 0 2.993083 4.750343 11.280988 20 6 0 0.113026 6.437974 8.683188 21 6 0 -0.104084 6.415796 10.065672 22 6 0 0.834616 5.861043 10.920579 23 6 0 2.016639 5.324691 10.398309 24 6 0 2.249166 5.351341 9.019455 25 6 0 1.301600 5.904899 8.172576 26 6 0 0.048571 9.657506 2.738929 27 6 0 1.174529 9.344655 1.979874 28 6 0 1.292220 9.826549 0.686095 29 6 0 0.322357 10.622970 0.099491 30 6 0 -0.806501 10.942081 0.845793 31 6 0 -0.922019 10.458304 2.137414 32 1 0 4.026428 11.774688 6.052534 33 1 0 0.868642 12.478565 3.437886 34 1 0 0.945562 7.984741 5.312518 35 1 0 -2.220487 8.939467 4.125015 36 1 0 -2.753323 7.027642 8.940948 37 1 0 -1.004712 6.851803 10.484375 38 1 0 0.662276 5.849114 11.990708 39 1 0 3.167300 4.937742 8.618116 40 1 0 1.476112 5.923136 7.103280 41 1 0 1.956050 8.733328 2.410493 42 1 0 0.450889 10.983247 -0.913895 43 1 0 -1.597011 11.561280 0.438803 44 1 0 -0.943532 11.046072 4.882800 45 1 0 -0.223631 10.055531 6.165892 46 1 0 -0.469872 6.482109 3.610139 47 1 0 -2.246614 6.478296 3.596176 48 1 0 -1.351942 7.411005 2.383711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883125 0.000000 3 F 8.726285 5.419516 0.000000 4 O 4.657342 4.243055 4.783713 0.000000 5 N 5.457553 3.892357 5.519390 2.831149 0.000000 6 N 5.954546 5.199163 6.141624 3.099554 1.351862 7 N 7.647270 5.328093 5.422930 4.425814 2.190396 8 N 2.553913 5.241690 7.437454 2.783605 4.357205 9 N 9.351032 12.652090 13.176806 9.014718 10.093645 10 C 7.234838 5.852683 6.037923 4.031758 2.081444 11 C 6.608605 4.021410 5.055708 3.740442 1.346165 12 C 4.091058 3.025079 5.796042 2.419814 1.445018 13 C 4.033594 2.886475 4.877464 1.401760 2.486836 14 C 2.846981 2.997452 5.891920 2.439345 3.844568 15 C 3.720762 3.816082 5.637371 2.943023 5.041693 16 C 1.735402 4.208433 7.182873 2.951222 4.266624 17 C 1.718986 6.302328 9.547763 5.001619 5.918761 18 C 2.540560 6.318609 8.806970 4.098803 5.320611 19 C 8.194532 11.538927 12.278805 7.984349 9.099545 20 C 3.987155 7.602854 9.507043 4.770135 6.011866 21 C 4.706493 8.671077 10.841342 6.078102 6.976736 22 C 6.080484 9.896994 11.638601 6.961487 7.877498 23 C 6.763039 10.175476 11.235146 6.767948 7.932677 24 C 6.292301 9.286374 9.952602 5.622330 7.096403 25 C 4.975340 7.971280 9.017795 4.492516 6.088252 26 C 5.258634 2.375868 3.621115 2.354242 2.988121 27 C 6.427531 3.624454 2.346128 2.639983 3.600969 28 C 7.596622 4.077692 1.341829 4.024522 4.605587 29 C 7.833870 3.615438 2.349020 4.937378 5.084617 30 C 6.909936 2.342854 3.606163 4.790529 4.668630 31 C 5.585944 1.356198 4.063623 3.680691 3.659265 32 H 8.025465 6.927650 6.686242 4.763979 3.122755 33 H 6.785183 3.404672 4.804626 4.206912 2.134927 34 H 4.161107 4.787421 5.732201 0.972170 3.181369 35 H 2.842402 2.270610 6.225252 3.355489 4.123236 36 H 2.456183 7.211455 10.626272 6.064473 6.843741 37 H 4.434213 8.667233 11.355526 6.574574 7.217310 38 H 6.781093 10.749661 12.675691 7.977821 8.713630 39 H 7.115225 9.737483 9.806047 5.812671 7.433361 40 H 4.912370 7.368232 8.028737 3.656191 5.614872 41 H 6.574036 4.512182 2.589269 2.239652 3.708409 42 H 8.868381 4.502380 2.591691 5.980170 6.046461 43 H 7.344777 2.553832 4.505052 5.759920 5.404767 44 H 4.135923 2.330003 6.124261 3.358673 2.077357 45 H 3.526349 3.860529 6.737870 2.721002 2.040459 46 H 4.215219 4.656573 5.524854 2.599105 5.152812 47 H 3.474371 4.393248 6.614895 3.929758 5.952848 48 H 4.613727 3.486437 4.916960 3.332952 5.240248 6 7 8 9 10 6 N 0.000000 7 N 2.262651 0.000000 8 N 4.436316 6.398680 0.000000 9 N 9.100331 11.175091 7.627116 0.000000 10 C 1.319704 1.359450 5.716765 9.863062 0.000000 11 C 2.204618 1.319009 5.631341 11.256249 2.085753 12 C 2.431244 3.600221 3.344615 9.972939 3.468421 13 C 3.306295 4.366679 2.962409 9.985017 4.271026 14 C 4.622001 5.864289 2.476471 10.042606 5.717442 15 C 5.741987 6.867943 3.183272 10.375437 6.750207 16 C 4.726281 6.417835 1.301857 8.886856 5.984800 17 C 6.033434 8.042695 2.304964 7.760765 7.351931 18 C 5.232295 7.346817 1.379432 6.863846 6.534490 19 C 8.172891 10.307095 6.484826 1.159359 9.021919 20 C 5.595362 7.824841 2.463139 5.389174 6.814784 21 C 6.471116 8.728783 3.725657 4.831379 7.652856 22 C 7.183161 9.436959 4.870667 3.508400 8.254026 23 C 7.121354 9.322737 5.081255 2.595477 8.092499 24 C 6.330511 8.476804 4.247770 3.511508 7.297874 25 C 5.517629 7.689037 2.868529 4.834456 6.619118 26 C 4.024212 4.287716 4.429105 11.333629 4.616873 27 C 4.372136 4.324555 5.201102 11.518740 4.692990 28 C 5.441833 4.868956 6.552480 12.836608 5.518934 29 C 6.135071 5.351493 7.218131 13.914593 6.206163 30 C 5.893204 5.317824 6.687404 13.771129 6.148552 31 C 4.906000 4.807108 5.354922 12.545031 5.404114 32 H 2.098221 2.150215 6.342773 9.563664 1.080493 33 H 3.232651 2.146598 6.114385 12.199342 3.145700 34 H 3.202073 4.927416 1.966956 8.146753 4.305178 35 H 5.104490 6.116481 3.317565 10.935889 6.145188 36 H 6.901562 8.940372 3.346989 7.715124 8.209450 37 H 6.826925 9.047386 4.063611 5.635282 8.037859 38 H 7.997529 10.237687 5.828286 3.487447 9.038623 39 H 6.603105 8.625963 4.888815 3.493161 7.444387 40 H 5.139203 7.188642 2.523471 5.649291 6.209742 41 H 4.154885 4.372739 4.953679 10.722342 4.478973 42 H 7.073079 6.061017 8.293312 14.918988 7.017804 43 H 6.690625 6.008106 7.443081 14.676078 6.926224 44 H 3.255825 3.979216 4.044498 10.890154 4.123864 45 H 2.502257 4.191056 2.730967 9.126703 3.740177 46 H 5.628736 6.876362 3.003975 9.653211 6.615344 47 H 6.645523 7.868764 3.484574 10.566863 7.719313 48 H 6.080650 6.860751 4.186599 11.334614 6.941647 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335043 1.553697 0.000000 14 C 4.762288 2.551284 1.564308 0.000000 15 C 5.832496 3.921619 2.558839 1.535383 0.000000 16 C 5.436241 2.965945 2.521963 1.506184 2.487787 17 C 7.210550 4.769565 4.812051 3.916863 4.686972 18 C 6.649034 4.352028 4.261510 3.669981 4.361544 19 C 10.300877 8.900418 8.904986 8.914983 9.277701 20 C 7.345665 5.317481 5.269171 4.933200 5.495963 21 C 8.312578 6.334368 6.497512 6.138722 6.788601 22 C 9.181050 7.408937 7.561955 7.335774 7.902942 23 C 9.185035 7.608849 7.601092 7.532376 7.942910 24 C 8.317114 6.786325 6.583916 6.592446 6.877428 25 C 7.354777 5.599090 5.334729 5.232554 5.566753 26 C 3.216436 2.511371 1.526215 2.538034 3.006609 27 C 3.576432 3.563358 2.531937 3.630173 3.686259 28 C 4.216784 4.698282 3.806018 4.781141 4.692959 29 C 4.543002 5.059290 4.349489 5.134568 5.135869 30 C 4.259406 4.380668 3.848669 4.428401 4.669395 31 C 3.604009 3.107273 2.563105 3.124913 3.632459 32 H 3.128634 4.454080 5.200976 6.624631 7.603541 33 H 1.080635 2.860870 3.519136 4.817776 5.829504 34 H 4.300679 2.633947 1.925152 2.514924 3.107233 35 H 4.894004 2.756443 2.167179 1.092590 2.155759 36 H 8.136247 5.727839 5.871060 4.953776 5.687159 37 H 8.550232 6.477344 6.781698 6.302539 7.069178 38 H 10.008797 8.260323 8.517822 8.265922 8.884882 39 H 8.570372 7.253184 6.931599 7.069130 7.214440 40 H 6.821178 5.133851 4.631768 4.609551 4.785523 41 H 3.857844 3.799301 2.721944 3.871917 3.835831 42 H 5.366655 6.103478 5.432288 6.186928 6.105209 43 H 4.927889 5.063766 4.697637 5.102212 5.383028 44 H 2.751293 1.090921 2.188857 2.817140 4.234489 45 H 3.312688 1.090599 2.180939 2.755715 4.191727 46 H 5.994950 4.213013 2.775189 2.167277 1.091780 47 H 6.796009 4.718845 3.511399 2.173512 1.092622 48 H 5.799447 4.243840 2.822569 2.173370 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432196 0.000000 18 C 2.226360 1.365918 0.000000 19 C 7.736836 6.615143 5.704500 0.000000 20 C 3.596094 2.537547 1.474783 4.229822 0.000000 21 C 4.716955 3.036166 2.503723 3.720641 1.399603 22 C 5.972813 4.412454 3.775667 2.454084 2.420632 23 C 6.317488 5.203862 4.268395 1.436120 2.793704 24 C 5.537303 4.937720 3.764168 2.455431 2.420112 25 C 4.154453 3.755272 2.486277 3.722410 1.399143 26 C 3.866686 6.242930 5.754644 10.281885 6.760455 27 C 4.885387 7.247069 6.567796 10.532120 7.383089 28 C 6.141449 8.540039 7.921739 11.870659 8.765069 29 C 6.585728 8.989332 8.557603 12.909159 9.551851 30 C 5.872050 8.206576 7.956239 12.714863 9.086103 31 C 4.524500 6.840076 6.597498 11.467946 7.751228 32 H 6.774299 7.957815 7.052867 8.817366 7.121487 33 H 5.701639 7.617338 7.188136 11.213961 8.035726 34 H 2.487044 4.230411 3.210676 7.090579 3.800924 35 H 2.119618 4.263460 4.327920 9.794796 5.699096 36 H 3.490995 1.079658 2.207286 6.609316 2.937704 37 H 4.822119 2.755149 2.728305 4.586185 2.159830 38 H 6.860817 5.079870 4.649965 2.672763 3.404132 39 H 6.179341 5.874419 4.633325 2.675136 3.403458 40 H 3.774562 4.019702 2.684012 4.596725 2.149226 41 H 4.908787 7.154381 6.300379 9.778818 6.929076 42 H 7.651510 10.057461 9.635930 13.929358 10.624390 43 H 6.513407 8.760493 8.651392 13.601867 9.856083 44 H 3.364986 5.100317 4.956970 9.801527 6.065791 45 H 2.568504 3.917503 3.500286 8.040925 4.420049 46 H 2.772192 4.813459 4.207618 8.592613 5.106618 47 H 2.698945 4.504264 4.415968 9.460263 5.607782 48 H 3.440132 5.718214 5.414451 10.252799 6.540362 21 22 23 24 25 21 C 0.000000 22 C 1.385559 0.000000 23 C 2.408033 1.399149 0.000000 24 C 2.786650 2.423845 1.398577 0.000000 25 C 2.412628 2.787744 2.408695 1.386186 0.000000 26 C 8.013311 9.053750 9.017354 7.926580 6.721358 27 C 8.694435 9.601422 9.366926 8.164379 7.085028 28 C 10.077667 10.985413 10.729334 9.507266 8.451439 29 C 10.826215 11.833609 11.705041 10.538900 9.401798 30 C 10.294990 11.402260 11.435722 10.363504 9.137781 31 C 8.936899 10.067997 10.160319 9.137832 7.880429 32 H 7.866647 8.297995 8.032899 7.295250 6.809823 33 H 9.034983 9.989167 10.047054 9.157351 8.112819 34 H 5.114276 5.997729 5.838522 4.730281 3.554214 35 H 6.792606 8.061641 8.388925 7.537108 6.164126 36 H 2.942419 4.260657 5.270340 5.276462 4.277072 37 H 1.084687 2.134247 3.386450 3.871059 3.400017 38 H 2.148068 1.083983 2.155239 3.405047 3.871689 39 H 3.870660 3.405178 2.154724 1.084024 2.148194 40 H 3.393449 3.871323 3.392273 2.143895 1.083596 41 H 8.259351 9.051475 8.684911 7.429813 6.452125 42 H 11.904642 12.901124 12.745069 11.559567 10.444007 43 H 11.017325 12.176746 12.294115 11.268718 10.010386 44 H 7.000449 8.154821 8.480427 7.728854 6.503452 45 H 5.335752 6.428115 6.731494 6.032159 4.856012 46 H 6.466228 7.451842 7.321312 6.158937 4.928196 47 H 6.815330 7.970060 8.110188 7.134004 5.819110 48 H 7.846025 8.947711 8.940572 7.825809 6.543745 26 27 28 29 30 26 C 0.000000 27 C 1.393492 0.000000 28 C 2.406110 1.385618 0.000000 29 C 2.823776 2.428194 1.385289 0.000000 30 C 2.442385 2.786107 2.382131 1.390366 0.000000 31 C 1.394684 2.379190 2.721819 2.393473 1.384077 32 H 5.593370 5.533982 6.330072 7.105302 7.152663 33 H 3.019840 3.469980 3.845122 3.858308 3.447584 34 H 3.197826 3.606703 4.991614 5.875737 5.636241 35 H 2.754167 4.036327 4.995217 5.050255 4.094278 36 H 7.296015 8.321846 9.609521 10.027839 9.200244 37 H 8.305017 9.126332 10.494346 11.127831 10.472436 38 H 10.023766 10.615931 12.000462 12.818201 12.341181 39 H 8.158890 8.213299 9.504384 10.629322 10.594914 40 H 5.918695 6.168228 7.513369 8.513087 8.340041 41 H 2.144866 1.081632 2.146939 3.403003 3.867630 42 H 3.906735 3.403313 2.146103 1.083177 2.163153 43 H 3.409234 3.869078 3.379068 2.163222 1.083492 44 H 2.740177 3.975925 4.908987 4.966038 4.040670 45 H 3.460721 4.470228 5.690203 6.117296 5.424865 46 H 3.333307 3.681846 4.779151 5.486256 5.257973 47 H 4.013742 4.746858 5.674744 6.000395 5.437270 48 H 2.671027 3.207046 3.963376 4.282249 3.889884 31 32 33 34 35 31 C 0.000000 32 H 6.445786 0.000000 33 H 2.996523 4.159741 0.000000 34 H 4.437077 4.939945 4.869766 0.000000 35 H 2.818411 7.125852 4.747639 3.513621 0.000000 36 H 7.836530 8.765980 8.550725 5.269089 5.208858 37 H 9.093154 8.317955 9.209936 5.642271 6.802787 38 H 10.992817 9.038354 10.823261 7.017077 8.929151 39 H 9.444503 7.352833 9.433061 5.014709 8.076510 40 H 7.139931 6.469068 7.535104 2.781821 5.624337 41 H 3.366511 5.176949 4.032964 3.162786 4.519463 42 H 3.386876 7.870324 4.620443 6.928489 6.058374 43 H 2.134818 7.948748 3.989405 6.558155 4.566265 44 H 2.807682 5.157486 2.724663 3.622855 2.577331 45 H 4.108358 4.585996 3.808697 2.526545 3.065650 46 H 4.264210 7.361617 6.146445 2.675715 3.060778 47 H 4.441059 8.569512 6.762626 3.924945 2.517482 48 H 3.087318 7.837657 5.632268 3.766379 2.474410 36 37 38 39 40 36 H 0.000000 37 H 2.338958 0.000000 38 H 4.728243 2.460340 0.000000 39 H 6.286946 4.955022 4.298851 0.000000 40 H 4.741844 4.295197 4.955276 2.475045 0.000000 41 H 8.230092 8.803057 10.088263 7.376191 5.490881 42 H 11.091967 12.210985 13.890025 11.609749 9.535770 43 H 9.704504 11.110513 13.083567 11.552969 9.254621 44 H 5.990967 6.998090 8.950382 8.256102 6.085202 45 H 4.823732 5.433530 7.239285 6.610869 4.565579 46 H 5.824885 6.904915 8.480352 6.379179 4.037492 47 H 5.396770 7.009216 8.906496 7.543452 5.144578 48 H 6.716263 8.127363 9.939364 8.087545 5.699647 41 42 43 44 45 41 H 0.000000 42 H 4.287097 0.000000 43 H 4.950668 2.521470 0.000000 44 H 4.457428 5.962385 4.521237 0.000000 45 H 4.538970 7.172100 6.078898 1.773627 0.000000 46 H 3.520261 6.447862 6.093094 4.761699 4.400210 47 H 4.914611 6.921839 6.018946 4.921179 4.846907 48 H 3.562593 5.185106 4.589936 4.430119 4.750946 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773420 1.772133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329340 0.0729450 0.0654498 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6073516132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5649013756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000193 -0.000051 0.000048 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2371 79. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.71D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005903 0.000001939 -0.000000610 2 9 -0.000002594 0.000000236 0.000002150 3 9 0.000001348 0.000001112 -0.000000484 4 8 0.000003774 -0.000001548 -0.000005447 5 7 0.000010461 0.000000588 -0.000000401 6 7 -0.000000600 -0.000001699 0.000004572 7 7 0.000003409 -0.000000472 -0.000005090 8 7 -0.000004358 0.000000046 0.000006702 9 7 0.000003822 -0.000003098 0.000000442 10 6 -0.000009964 -0.000000767 0.000001058 11 6 -0.000002760 0.000004205 -0.000000164 12 6 -0.000003587 0.000000907 0.000001754 13 6 -0.000001066 0.000001922 0.000002167 14 6 -0.000005115 0.000002045 -0.000004670 15 6 -0.000000088 -0.000002541 -0.000001032 16 6 0.000007382 -0.000001706 0.000001911 17 6 0.000001741 0.000001971 -0.000000542 18 6 0.000005715 -0.000000589 -0.000008238 19 6 -0.000004392 0.000000017 0.000002125 20 6 -0.000002349 -0.000000288 -0.000003890 21 6 -0.000002018 0.000000840 -0.000001506 22 6 0.000001442 -0.000000213 0.000006580 23 6 0.000000055 -0.000005166 -0.000005273 24 6 0.000000936 -0.000002089 -0.000004665 25 6 -0.000000067 0.000002100 -0.000001315 26 6 0.000004439 0.000001001 0.000001350 27 6 -0.000002973 0.000001245 -0.000003506 28 6 -0.000005734 0.000000092 0.000003212 29 6 0.000001130 0.000000859 0.000001281 30 6 0.000002829 0.000003218 -0.000007185 31 6 0.000001677 -0.000001961 0.000004823 32 1 0.000000407 -0.000000731 0.000001125 33 1 0.000001231 -0.000000218 0.000004339 34 1 -0.000000134 -0.000000914 0.000004094 35 1 0.000000780 0.000000478 0.000001296 36 1 -0.000000225 -0.000000957 -0.000000414 37 1 0.000001486 -0.000001336 -0.000000057 38 1 0.000000149 -0.000002381 -0.000001926 39 1 -0.000000985 -0.000000007 0.000000001 40 1 -0.000001290 -0.000000665 0.000001356 41 1 0.000000893 0.000000092 0.000000957 42 1 -0.000000505 0.000001135 0.000002046 43 1 -0.000000352 0.000001709 0.000000460 44 1 0.000004972 -0.000002550 0.000003119 45 1 0.000000378 0.000003659 -0.000000719 46 1 -0.000001341 0.000000088 -0.000001715 47 1 -0.000000907 -0.000000551 -0.000000959 48 1 -0.000001149 0.000000944 0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010461 RMS 0.000002953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009232 RMS 0.000001924 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= 2.73D-09 DEPred=-4.03D-10 R=-6.77D+00 Trust test=-6.77D+00 RLast= 6.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00179 0.00276 0.00294 0.00354 0.00452 Eigenvalues --- 0.00710 0.00806 0.00899 0.01373 0.01539 Eigenvalues --- 0.01632 0.01801 0.01831 0.01906 0.01955 Eigenvalues --- 0.02000 0.02087 0.02113 0.02131 0.02142 Eigenvalues --- 0.02180 0.02219 0.02224 0.02241 0.02286 Eigenvalues --- 0.02313 0.02443 0.02468 0.02640 0.02770 Eigenvalues --- 0.02930 0.03395 0.03469 0.04276 0.04762 Eigenvalues --- 0.04874 0.04978 0.05214 0.05493 0.05536 Eigenvalues --- 0.05600 0.05714 0.06186 0.06698 0.07198 Eigenvalues --- 0.07587 0.07915 0.08405 0.08889 0.11457 Eigenvalues --- 0.12050 0.13106 0.13194 0.14263 0.14608 Eigenvalues --- 0.14880 0.14935 0.15122 0.15551 0.15647 Eigenvalues --- 0.15737 0.15755 0.16014 0.16101 0.16433 Eigenvalues --- 0.16708 0.17733 0.18260 0.19214 0.19634 Eigenvalues --- 0.20590 0.20868 0.21663 0.22004 0.22448 Eigenvalues --- 0.22496 0.22624 0.23102 0.23369 0.23955 Eigenvalues --- 0.24429 0.24747 0.25723 0.26612 0.26925 Eigenvalues --- 0.27781 0.29206 0.29868 0.30595 0.31033 Eigenvalues --- 0.31426 0.32890 0.33466 0.33741 0.34273 Eigenvalues --- 0.34506 0.34579 0.34663 0.34782 0.35176 Eigenvalues --- 0.35341 0.35464 0.35542 0.35614 0.35688 Eigenvalues --- 0.35955 0.36195 0.36276 0.36735 0.37081 Eigenvalues --- 0.37834 0.38168 0.39027 0.40325 0.41011 Eigenvalues --- 0.41165 0.42397 0.43098 0.43535 0.44664 Eigenvalues --- 0.45574 0.46351 0.46829 0.47297 0.47621 Eigenvalues --- 0.48003 0.48657 0.49187 0.49742 0.50054 Eigenvalues --- 0.51387 0.51675 0.53650 0.55462 0.59269 Eigenvalues --- 0.61809 0.65751 1.26100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 170 169 168 167 166 RFO step: Lambda=-1.94811682D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.07511 0.63765 0.02107 0.25677 0.00940 Iteration 1 RMS(Cart)= 0.00017948 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 3.27944 0.00000 0.00001 0.00000 0.00002 3.27945 R2 3.24841 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56284 0.00000 0.00001 0.00000 0.00001 2.56285 R4 2.53569 0.00000 0.00001 0.00000 0.00001 2.53570 R5 2.64894 0.00000 0.00001 0.00000 0.00001 2.64895 R6 1.83714 0.00000 0.00001 0.00000 0.00001 1.83714 R7 2.55465 0.00000 0.00000 0.00000 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00001 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 -0.00001 0.00000 -0.00001 2.46014 R14 2.60675 -0.00001 -0.00002 0.00000 -0.00002 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 -0.00001 0.00000 -0.00001 2.04210 R18 2.93606 0.00001 0.00000 0.00000 0.00000 2.93606 R19 2.06154 -0.00001 -0.00001 0.00000 -0.00002 2.06153 R20 2.06093 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95611 0.00000 0.00002 0.00000 0.00001 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90145 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00001 0.00000 0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 -0.00001 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61844 0.00000 -0.00001 0.00000 -0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 -0.00001 0.00000 -0.00001 2.62741 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61553 0.00001 0.00001 0.00000 0.00002 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56226 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86724 0.00000 0.00001 -0.00001 0.00000 1.86723 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78637 -0.00001 -0.00001 0.00000 -0.00001 1.78636 A7 1.78504 0.00000 -0.00001 0.00000 -0.00001 1.78503 A8 1.95884 0.00000 0.00000 0.00000 0.00001 1.95885 A9 2.01127 0.00001 0.00001 0.00000 0.00001 2.01128 A10 2.12195 0.00000 -0.00001 0.00000 -0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14405 0.00000 -0.00001 0.00000 -0.00001 2.14404 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95482 0.00001 0.00002 0.00000 0.00002 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85574 0.00000 -0.00002 0.00000 -0.00002 1.85571 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91799 0.00000 0.00003 0.00001 0.00003 1.91802 A20 1.89865 0.00000 -0.00002 0.00000 -0.00002 1.89863 A21 1.91664 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00001 0.00000 0.00001 2.10035 A63 2.10585 0.00000 0.00001 0.00000 0.00001 2.10586 A64 2.08349 0.00000 -0.00001 0.00000 -0.00001 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00001 0.00000 0.00001 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07572 0.00000 0.00000 0.00000 -0.00001 2.07571 A74 2.13633 0.00000 0.00001 0.00000 0.00001 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 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D67 0.30348 0.00000 -0.00011 0.00003 -0.00008 0.30341 D68 -2.85114 0.00000 -0.00007 0.00003 -0.00004 -2.85118 D69 -0.01442 0.00000 0.00002 0.00001 0.00003 -0.01439 D70 3.13971 0.00000 0.00005 0.00000 0.00005 3.13977 D71 3.10204 0.00000 -0.00002 0.00000 -0.00002 3.10201 D72 -0.02702 0.00000 0.00001 -0.00001 0.00000 -0.02701 D73 2.82930 0.00000 0.00007 0.00004 0.00011 2.82942 D74 -0.31155 0.00000 0.00005 0.00004 0.00009 -0.31146 D75 -0.32540 0.00000 0.00004 0.00004 0.00009 -0.32532 D76 2.81693 0.00000 0.00002 0.00005 0.00007 2.81699 D77 3.12949 0.00000 -0.00005 0.00000 -0.00005 3.12944 D78 -0.03275 0.00000 -0.00004 0.00000 -0.00004 -0.03278 D79 -0.01283 0.00000 -0.00003 0.00000 -0.00003 -0.01286 D80 3.10811 0.00000 -0.00001 0.00000 -0.00002 3.10810 D81 -3.13308 0.00000 0.00005 0.00000 0.00005 -3.13303 D82 0.00336 0.00000 0.00003 -0.00001 0.00002 0.00338 D83 0.00923 0.00000 0.00003 0.00000 0.00003 0.00926 D84 -3.13752 0.00000 0.00001 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13866 0.00000 0.00002 0.00000 0.00002 3.13869 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01747 0.00000 0.00001 0.00001 0.00001 0.01748 D89 3.14013 0.00000 -0.00002 -0.00001 -0.00003 3.14011 D90 0.00199 0.00000 0.00002 0.00001 0.00003 0.00202 D91 0.00870 0.00000 -0.00004 -0.00002 -0.00005 0.00865 D92 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13951 0.00000 0.00002 0.00001 0.00003 3.13954 D94 0.00017 0.00000 0.00001 0.00001 0.00002 0.00019 D95 -0.00553 0.00000 -0.00002 0.00000 -0.00002 -0.00556 D96 3.13831 0.00000 -0.00003 0.00000 -0.00004 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00016 D98 -3.13656 0.00000 0.00002 0.00001 0.00002 -3.13653 D99 3.13918 0.00000 0.00001 0.00000 0.00000 3.13919 D100 0.00277 0.00000 0.00003 0.00001 0.00003 0.00281 D101 -3.10659 0.00000 -0.00003 0.00000 -0.00003 -3.10663 D102 0.02498 0.00000 -0.00005 0.00000 -0.00005 0.02493 D103 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D104 3.13224 0.00000 0.00001 0.00000 0.00001 3.13225 D105 -0.02621 0.00000 0.00001 0.00001 0.00001 -0.02620 D106 3.10456 0.00000 0.00003 0.00000 0.00002 3.10459 D107 -3.13257 0.00000 -0.00005 0.00001 -0.00005 -3.13262 D108 -0.00180 0.00000 -0.00003 0.00000 -0.00003 -0.00183 D109 3.14069 0.00000 -0.00001 0.00000 -0.00002 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13055 0.00000 0.00001 0.00001 0.00002 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00001 -0.00109 D115 -0.00144 0.00000 -0.00002 -0.00001 -0.00002 -0.00146 D116 3.13867 0.00000 -0.00001 0.00000 -0.00001 3.13865 D117 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D118 3.14131 0.00000 0.00001 0.00000 0.00002 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00122 0.00000 0.00001 0.00000 0.00001 0.00123 D121 3.13228 0.00000 0.00004 -0.00001 0.00003 3.13231 D122 0.00131 0.00000 0.00002 0.00000 0.00002 0.00133 D123 -0.00872 0.00000 0.00003 -0.00001 0.00002 -0.00869 D124 -3.13969 0.00000 0.00001 0.00000 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001001 0.000006 NO RMS Displacement 0.000179 0.000004 NO Predicted change in Energy=-3.088898D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988497 7.925192 6.666760 2 9 0 -2.032100 10.800146 2.837366 3 9 0 2.387650 9.510140 -0.021451 4 8 0 1.075915 8.398702 4.442616 5 7 0 1.120315 11.153823 5.092955 6 7 0 2.125767 10.890949 5.957527 7 7 0 2.739724 12.499694 4.489663 8 7 0 -0.505160 7.357795 6.483466 9 7 0 3.779317 4.284767 11.994614 10 6 0 3.068353 11.722565 5.555581 11 6 0 1.508204 12.107769 4.225958 12 6 0 -0.107270 10.392683 5.135209 13 6 0 -0.066060 9.168022 4.179967 14 6 0 -1.360495 8.308926 4.362929 15 6 0 -1.357664 7.090937 3.428097 16 6 0 -1.491114 7.853082 5.792521 17 6 0 -2.205355 7.240740 8.035385 18 6 0 -0.886385 7.012518 7.763408 19 6 0 2.993015 4.750000 11.280888 20 6 0 0.113073 6.438020 8.683199 21 6 0 -0.104019 6.415778 10.065686 22 6 0 0.834644 5.860888 10.920551 23 6 0 2.016611 5.324456 10.398230 24 6 0 2.249136 5.351196 9.019375 25 6 0 1.301608 5.904897 8.172547 26 6 0 0.048615 9.657476 2.738921 27 6 0 1.174557 9.344562 1.979871 28 6 0 1.292234 9.826368 0.686063 29 6 0 0.322379 10.622762 0.099414 30 6 0 -0.806475 10.941923 0.845696 31 6 0 -0.921986 10.458222 2.137354 32 1 0 4.026157 11.775218 6.052880 33 1 0 0.868659 12.478503 3.437732 34 1 0 0.945598 7.984826 5.312586 35 1 0 -2.220458 8.939498 4.125038 36 1 0 -2.753202 7.027967 8.941064 37 1 0 -1.004603 6.851830 10.484434 38 1 0 0.662309 5.848890 11.990678 39 1 0 3.167240 4.937565 8.618005 40 1 0 1.476105 5.923186 7.103253 41 1 0 1.956086 8.733268 2.410527 42 1 0 0.450910 10.982977 -0.913992 43 1 0 -1.596990 11.561093 0.438669 44 1 0 -0.943559 11.046104 4.882722 45 1 0 -0.223675 10.055668 6.165875 46 1 0 -0.469827 6.482160 3.610076 47 1 0 -2.246569 6.478253 3.596305 48 1 0 -1.352082 7.411002 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883064 0.000000 3 F 8.726236 5.419515 0.000000 4 O 4.657304 4.243055 4.783705 0.000000 5 N 5.457404 3.892364 5.519510 2.831184 0.000000 6 N 5.954362 5.199184 6.141938 3.099749 1.351858 7 N 7.647113 5.328120 5.423242 4.425903 2.190392 8 N 2.553919 5.241695 7.437398 2.783587 4.357237 9 N 9.351045 12.652190 13.176763 9.014739 10.093915 10 C 7.234653 5.852707 6.038333 4.031943 2.081428 11 C 6.608463 4.021420 5.055847 3.740454 1.346163 12 C 4.090921 3.025076 5.796090 2.419829 1.445020 13 C 4.033536 2.886471 4.877463 1.401765 2.486853 14 C 2.846978 2.997427 5.891884 2.439365 3.844580 15 C 3.720825 3.816026 5.637313 2.943094 5.041743 16 C 1.735411 4.208419 7.182821 2.951200 4.266596 17 C 1.718989 6.302284 9.547696 5.001560 5.918631 18 C 2.540568 6.318598 8.806898 4.098755 5.320579 19 C 8.194542 11.539026 12.278773 7.984377 9.099806 20 C 3.987160 7.602872 9.506974 4.770103 6.011919 21 C 4.706511 8.671147 10.841302 6.078088 6.976827 22 C 6.080502 9.897089 11.638569 6.961491 7.877667 23 C 6.763047 10.175554 11.235095 6.767956 7.932893 24 C 6.292302 9.286403 9.952514 5.622319 7.096583 25 C 4.975338 7.971275 9.017698 4.492481 6.088347 26 C 5.258591 2.375871 3.621111 2.354237 2.988156 27 C 6.427485 3.624455 2.346125 2.639979 3.601063 28 C 7.596569 4.077689 1.341832 4.024514 4.605691 29 C 7.833825 3.615441 2.349017 4.937374 5.084701 30 C 6.909897 2.342864 3.606159 4.790532 4.668687 31 C 5.585895 1.356201 4.063619 3.680688 3.659294 32 H 8.025268 6.927682 6.686762 4.764215 3.122740 33 H 6.785051 3.404662 4.804629 4.206842 2.134918 34 H 4.161064 4.787424 5.732194 0.972175 3.181399 35 H 2.842367 2.270592 6.225244 3.355501 4.123210 36 H 2.456183 7.211411 10.626204 6.064412 6.843593 37 H 4.434250 8.667329 11.355510 6.574567 7.217372 38 H 6.781115 10.749786 12.675677 7.977835 8.713820 39 H 7.115221 9.737493 9.805938 5.812657 7.433555 40 H 4.912355 7.368177 8.028609 3.656135 5.614930 41 H 6.573995 4.512184 2.589266 2.239647 3.708506 42 H 8.868335 4.502383 2.591687 5.980164 6.046545 43 H 7.344739 2.553842 4.505050 5.759924 5.404812 44 H 4.135777 2.330000 6.124301 3.358676 2.077349 45 H 3.526196 3.860520 6.737924 2.721046 2.040443 46 H 4.215372 4.656477 5.524657 2.599149 5.152856 47 H 3.474447 4.393260 6.614868 3.929792 5.952883 48 H 4.613729 3.486329 4.917004 3.333118 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436392 6.398723 0.000000 9 N 9.100676 11.175423 7.627123 0.000000 10 C 1.319702 1.359451 5.716834 9.863440 0.000000 11 C 2.204623 1.319010 5.631361 11.256524 2.085748 12 C 2.431240 3.600222 3.344646 9.973145 3.468412 13 C 3.306403 4.366735 2.962405 9.985080 4.271129 14 C 4.622079 5.864333 2.476474 10.042616 5.717521 15 C 5.742160 6.868054 3.183278 10.375374 6.750392 16 C 4.726277 6.417822 1.301852 8.886860 5.984795 17 C 6.033253 8.042547 2.304955 7.760771 7.351747 18 C 5.232255 7.346780 1.379421 6.863855 6.534447 19 C 8.173222 10.307408 6.484835 1.159361 9.022277 20 C 5.595427 7.824891 2.463132 5.389185 6.814843 21 C 6.471173 8.728857 3.725669 4.831384 7.652906 22 C 7.183323 9.437129 4.870681 3.508400 8.254188 23 C 7.121629 9.322987 5.081257 2.595483 8.092787 24 C 6.330798 8.477027 4.247755 3.511520 7.298173 25 C 5.517813 7.689159 2.868505 4.834466 6.619301 26 C 4.024356 4.287817 4.429088 11.333667 4.617032 27 C 4.372397 4.324773 5.201063 11.518740 4.693299 28 C 5.442099 4.869218 6.552431 12.836598 5.519272 29 C 6.135277 5.351703 7.218099 13.914611 6.206424 30 C 5.893340 5.317958 6.687392 13.771187 6.148716 31 C 4.906096 4.807192 5.354912 12.545094 5.404225 32 H 2.098215 2.150214 6.342860 9.564100 1.080494 33 H 3.232649 2.146601 6.114371 12.199569 3.145693 34 H 3.202233 4.927486 1.966934 8.146773 4.305325 35 H 5.104493 6.116482 3.317561 10.935906 6.145196 36 H 6.901338 8.940191 3.346979 7.715123 8.209217 37 H 6.826902 9.047410 4.063642 5.635277 8.037824 38 H 7.997686 10.237874 5.828307 3.487439 9.038782 39 H 6.603453 8.626226 4.888792 3.493175 7.444759 40 H 5.139399 7.188744 2.523421 5.649302 6.209938 41 H 4.155188 4.372970 4.953634 10.722316 4.479330 42 H 7.073287 6.061237 8.293274 14.918996 7.018075 43 H 6.690725 6.008212 7.443076 14.676153 6.926347 44 H 3.255771 3.979196 4.044527 10.890374 4.123807 45 H 2.502195 4.191024 2.731047 9.126963 3.740114 46 H 5.628949 6.876454 3.004056 9.653199 6.615554 47 H 6.645643 7.868860 3.484508 10.566659 7.719453 48 H 6.080905 6.860945 4.186627 11.334614 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335046 1.553699 0.000000 14 C 4.762290 2.551281 1.564316 0.000000 15 C 5.832528 3.921638 2.558874 1.535388 0.000000 16 C 5.436211 2.965915 2.521939 1.506183 2.487805 17 C 7.210425 4.769458 4.811991 3.916854 4.687017 18 C 6.648999 4.352007 4.261477 3.669975 4.361557 19 C 10.301139 8.900618 8.905052 8.914997 9.277647 20 C 7.345708 5.317531 5.269165 4.933196 5.495950 21 C 8.312668 6.334460 6.497537 6.138744 6.788598 22 C 9.181219 7.409085 7.562003 7.335798 7.902918 23 C 9.185246 7.609019 7.601139 7.532381 7.942855 24 C 8.317277 6.786456 6.583933 6.592427 6.877362 25 C 7.354853 5.599158 5.334717 5.232527 5.566708 26 C 3.216461 2.511380 1.526214 2.538027 3.006610 27 C 3.576526 3.563396 2.531939 3.630151 3.686235 28 C 4.216906 4.698321 3.806014 4.781102 4.692897 29 C 4.543104 5.059325 4.349490 5.134536 5.135802 30 C 4.259473 4.380694 3.848675 4.428379 4.669336 31 C 3.604039 3.107281 2.563102 3.124891 3.632415 32 H 3.128629 4.454070 5.201107 6.624737 7.603783 33 H 1.080631 2.860859 3.519075 4.817726 5.829448 34 H 4.300691 2.633964 1.925158 2.514946 3.107307 35 H 4.893981 2.756403 2.167181 1.092588 2.155763 36 H 8.136104 5.727722 5.870998 4.953767 5.687205 37 H 8.550299 6.477426 6.781734 6.302587 7.069209 38 H 10.008995 8.260494 8.517885 8.265958 8.884862 39 H 8.570548 7.253316 6.931608 7.069097 7.214355 40 H 6.821211 5.133875 4.631721 4.609494 4.785464 41 H 3.857933 3.799340 2.721948 3.871905 3.835836 42 H 5.366761 6.103511 5.432286 6.186892 6.105133 43 H 4.927945 5.063787 4.697642 5.102189 5.382959 44 H 2.751293 1.090912 2.188849 2.817120 4.234473 45 H 3.312672 1.090596 2.180960 2.755736 4.191777 46 H 5.994948 4.213036 2.775187 2.167291 1.091779 47 H 6.796045 4.718854 3.511430 2.173523 1.092624 48 H 5.799535 4.243883 2.822657 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615144 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720639 1.399606 22 C 5.972828 4.412456 3.775678 2.454075 2.420639 23 C 6.317486 5.203861 4.268398 1.436124 2.793709 24 C 5.537282 4.937723 3.764165 2.455450 2.420117 25 C 4.154425 3.755274 2.486269 3.722422 1.399143 26 C 3.866662 6.242879 5.754607 10.281927 6.760435 27 C 4.885346 7.247008 6.567740 10.532127 7.383043 28 C 6.141400 8.539973 7.921676 11.870656 8.765015 29 C 6.585692 8.989280 8.557557 12.909182 9.551818 30 C 5.872031 8.206538 7.956215 12.714923 9.086097 31 C 4.524478 6.840029 6.597471 11.468010 7.751222 32 H 6.774306 7.957611 7.052821 8.817775 7.121551 33 H 5.701585 7.617227 7.188090 11.214176 8.035749 34 H 2.487018 4.230344 3.210620 7.090603 3.800886 35 H 2.119609 4.263429 4.327903 9.794814 5.699086 36 H 3.490989 1.079658 2.207287 6.609306 2.937697 37 H 4.822162 2.755158 2.728328 4.586173 2.159835 38 H 6.860843 5.079871 4.649978 2.672742 3.404138 39 H 6.179309 5.874422 4.633319 2.675160 3.403462 40 H 3.774507 4.019698 2.683992 4.596740 2.149218 41 H 4.908747 7.154318 6.300314 9.778801 6.929016 42 H 7.651471 10.057407 9.635880 13.929372 10.624351 43 H 6.513393 8.760460 8.651376 13.601943 9.856087 44 H 3.364957 5.100217 4.956958 9.801738 6.065849 45 H 2.568498 3.917391 3.500294 8.041180 4.420147 46 H 2.772277 4.813612 4.207728 8.592614 5.106691 47 H 2.698931 4.504278 4.415913 9.460070 5.607675 48 H 3.440136 5.718229 5.414469 10.252805 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408693 1.386186 0.000000 26 C 8.013326 9.053783 9.017376 7.926566 6.721319 27 C 8.694420 9.601421 9.366913 8.164331 7.084961 28 C 10.077647 10.985407 10.729310 9.507203 8.451358 29 C 10.826223 11.833633 11.705044 10.538857 9.401735 30 C 10.295031 11.402320 11.435762 10.363495 9.137745 31 C 8.936939 10.068057 10.160362 9.137830 7.880399 32 H 7.866674 8.298149 8.033223 7.295612 6.810053 33 H 9.035071 9.989323 10.047224 9.157454 8.112842 34 H 5.114252 5.997725 5.838528 4.730276 3.554184 35 H 6.792627 8.061668 8.388934 7.537090 6.164096 36 H 2.942401 4.260644 5.270332 5.276465 4.277077 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259313 9.051448 8.684875 7.429749 6.452046 42 H 11.904646 12.901142 12.745063 11.559514 10.443935 43 H 11.017381 12.176824 12.294169 11.268719 10.010359 44 H 7.000562 8.154989 8.480606 7.728983 6.503517 45 H 5.335883 6.428310 6.731722 6.032356 4.856143 46 H 6.466307 7.451890 7.321317 6.158925 4.928221 47 H 6.815227 7.969918 8.110002 7.133815 5.818960 48 H 7.846044 8.947722 8.940569 7.825803 6.543752 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721811 2.393474 1.384085 32 H 5.593568 5.534357 6.330488 7.105623 7.152865 33 H 3.019769 3.469944 3.845116 3.858310 3.447579 34 H 3.197825 3.606701 4.991607 5.875735 5.636248 35 H 2.754180 4.036328 4.995206 5.050252 4.094281 36 H 7.295963 8.321785 9.609455 10.027787 9.200206 37 H 8.305052 9.126337 10.494351 11.127868 10.472506 38 H 10.023819 10.615949 12.000477 12.818251 12.341270 39 H 8.158861 8.213235 9.504301 10.629257 10.594882 40 H 5.918618 6.168127 7.513252 8.512982 8.339959 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869081 3.379066 2.163223 1.083493 44 H 2.740179 3.975953 4.909020 4.966070 4.040696 45 H 3.460739 4.470274 5.690245 6.117329 5.424888 46 H 3.333216 3.681700 4.778958 5.486067 5.257815 47 H 4.013780 4.746861 5.674725 6.000391 5.437285 48 H 2.671094 3.207128 3.963396 4.282216 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445925 0.000000 33 H 2.996486 4.159736 0.000000 34 H 4.437077 4.940136 4.869715 0.000000 35 H 2.818410 7.125874 4.747588 3.513628 0.000000 36 H 7.836483 8.765713 8.550607 5.269019 5.208826 37 H 9.093218 8.317870 9.210025 5.642249 6.802836 38 H 10.992903 9.038489 10.823458 7.017078 8.929193 39 H 9.444483 7.353306 9.433157 5.014707 8.076479 40 H 7.139856 6.469338 7.535066 2.781778 5.624276 41 H 3.366510 5.177392 4.032918 3.162783 4.519468 42 H 3.386876 7.870664 4.620456 6.928484 6.058369 43 H 2.134827 7.948899 3.989416 6.558163 4.566267 44 H 2.807689 5.157418 2.724683 3.622861 2.577275 45 H 4.108365 4.585923 3.808685 2.526596 3.065615 46 H 4.264086 7.361904 6.146331 2.675813 3.060785 47 H 4.441081 8.569696 6.762602 3.924960 2.517531 48 H 3.087270 7.838010 5.632241 3.766528 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338934 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286953 4.955022 4.298850 0.000000 40 H 4.741849 4.295193 4.955270 2.475047 0.000000 41 H 8.230028 8.803037 10.088250 7.376113 5.490776 42 H 11.091914 12.211020 13.890070 11.609670 9.535656 43 H 9.704472 11.110601 13.083677 11.552945 9.254544 44 H 5.990857 6.998202 8.950580 8.256225 6.085213 45 H 4.823604 5.433634 7.239495 6.611069 4.565670 46 H 5.825044 6.905030 8.480404 6.379137 4.037498 47 H 5.396787 7.009162 8.906355 7.543243 5.144423 48 H 6.716273 8.127399 9.939375 8.087533 5.699651 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457454 5.962418 4.521260 0.000000 45 H 4.539023 7.172132 6.078913 1.773605 0.000000 46 H 3.520151 6.447659 6.092937 4.761684 4.400303 47 H 4.914617 6.921828 6.018960 4.921175 4.846925 48 H 3.562734 5.185058 4.589830 4.430096 4.751009 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729433 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5997480638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5572980836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000234 0.000036 -0.000028 Rot= 1.000000 -0.000001 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2151 330. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2789 371. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 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 0.000000065 0.000000109 0.000000159 2 9 0.000000044 0.000000938 0.000000786 3 9 -0.000000283 0.000000975 0.000000304 4 8 -0.000000030 0.000000218 -0.000000079 5 7 0.000000341 -0.000000018 0.000000913 6 7 0.000000185 -0.000000802 0.000000547 7 7 0.000000603 0.000000054 0.000000230 8 7 0.000000348 -0.000000612 -0.000000199 9 7 0.000000201 -0.000001887 -0.000000807 10 6 0.000000107 0.000000000 0.000000633 11 6 0.000000675 0.000000199 0.000000529 12 6 0.000000382 0.000000449 0.000000257 13 6 0.000000144 -0.000000257 0.000000190 14 6 -0.000000168 0.000000518 -0.000000172 15 6 -0.000000515 0.000000626 -0.000000411 16 6 -0.000000566 0.000000671 0.000000029 17 6 0.000000224 -0.000000641 -0.000000427 18 6 -0.000000450 0.000000085 0.000000431 19 6 -0.000000978 -0.000001538 -0.000001584 20 6 -0.000000087 -0.000000604 -0.000000568 21 6 0.000000127 -0.000000756 -0.000000220 22 6 -0.000000142 -0.000001421 -0.000000560 23 6 0.000000160 -0.000001235 -0.000000345 24 6 0.000000001 -0.000001039 -0.000000715 25 6 -0.000000439 -0.000000889 -0.000000868 26 6 -0.000000285 0.000000724 0.000000198 27 6 -0.000000124 0.000000636 0.000000173 28 6 0.000000045 0.000000928 -0.000000299 29 6 -0.000000175 0.000001043 0.000000717 30 6 0.000000116 0.000001146 0.000000531 31 6 0.000000331 0.000000795 0.000000142 32 1 0.000000495 -0.000000697 0.000000459 33 1 0.000000458 0.000000481 0.000001010 34 1 -0.000000025 -0.000000148 -0.000000108 35 1 -0.000000024 0.000000582 0.000000169 36 1 -0.000000007 -0.000000338 -0.000000200 37 1 0.000000116 -0.000000974 -0.000000331 38 1 0.000000006 -0.000001401 -0.000000592 39 1 -0.000000226 -0.000001010 -0.000001000 40 1 -0.000000218 -0.000000439 -0.000000618 41 1 -0.000000161 0.000000415 -0.000000073 42 1 -0.000000001 0.000001355 0.000000549 43 1 0.000000173 0.000001332 0.000000834 44 1 0.000000234 0.000000289 0.000000752 45 1 0.000000242 -0.000000200 0.000000193 46 1 -0.000000281 0.000000522 -0.000000241 47 1 -0.000000291 0.000000898 -0.000000250 48 1 -0.000000347 0.000000921 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 RMS 0.000000602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000606 RMS 0.000000128 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= -2.90D-09 DEPred=-3.09D-09 R= 9.39D-01 Trust test= 9.39D-01 RLast= 6.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00193 0.00288 0.00302 0.00394 0.00559 Eigenvalues --- 0.00733 0.00797 0.00935 0.01438 0.01646 Eigenvalues --- 0.01746 0.01824 0.01845 0.01873 0.01977 Eigenvalues --- 0.02038 0.02076 0.02120 0.02164 0.02181 Eigenvalues --- 0.02199 0.02227 0.02247 0.02265 0.02288 Eigenvalues --- 0.02392 0.02431 0.02503 0.02618 0.02786 Eigenvalues --- 0.02959 0.03507 0.03787 0.04335 0.04626 Eigenvalues --- 0.04874 0.05135 0.05294 0.05510 0.05551 Eigenvalues --- 0.05621 0.05729 0.06407 0.06593 0.07228 Eigenvalues --- 0.07854 0.08434 0.08673 0.08894 0.11567 Eigenvalues --- 0.12231 0.13166 0.13892 0.14590 0.14803 Eigenvalues --- 0.14918 0.15056 0.15223 0.15512 0.15719 Eigenvalues --- 0.15759 0.15792 0.16035 0.16229 0.16723 Eigenvalues --- 0.17044 0.17854 0.18847 0.19279 0.19923 Eigenvalues --- 0.20509 0.21312 0.21624 0.22039 0.22453 Eigenvalues --- 0.22678 0.22703 0.23429 0.23832 0.24344 Eigenvalues --- 0.24761 0.24886 0.26096 0.26587 0.27316 Eigenvalues --- 0.27928 0.28704 0.29350 0.30511 0.30799 Eigenvalues --- 0.31385 0.32405 0.33421 0.33666 0.34302 Eigenvalues --- 0.34497 0.34647 0.34731 0.34916 0.35111 Eigenvalues --- 0.35380 0.35461 0.35555 0.35614 0.35721 Eigenvalues --- 0.36095 0.36203 0.36328 0.36403 0.37214 Eigenvalues --- 0.37748 0.38824 0.39504 0.40653 0.40995 Eigenvalues --- 0.41749 0.41885 0.42999 0.43391 0.44587 Eigenvalues --- 0.45693 0.46430 0.46668 0.47285 0.47552 Eigenvalues --- 0.47957 0.48544 0.49523 0.50334 0.50631 Eigenvalues --- 0.51635 0.53272 0.53705 0.55564 0.59411 Eigenvalues --- 0.61670 0.65728 1.27045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 171 170 169 168 167 RFO step: Lambda=-1.17129128D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.02557 0.02025 -0.02936 -0.00717 -0.00929 Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 -0.00001 -0.00001 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14010 0.00000 0.00000 0.00001 0.00001 3.14011 A85 3.14382 0.00000 0.00000 -0.00001 -0.00001 3.14381 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12913 0.00000 0.00000 -0.00001 -0.00001 3.12912 D3 0.00839 0.00000 0.00000 0.00001 0.00001 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21051 0.00000 0.00000 -0.00001 -0.00001 1.21050 D6 -0.90691 0.00000 0.00000 -0.00001 -0.00001 -0.90692 D7 -3.00543 0.00000 0.00000 -0.00001 -0.00001 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00001 0.00000 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00845 D11 3.13698 0.00000 0.00000 0.00001 0.00001 3.13698 D12 -3.07602 0.00000 0.00000 0.00000 0.00000 -3.07602 D13 0.06941 0.00000 0.00000 0.00000 0.00001 0.06941 D14 -1.60700 0.00000 0.00001 0.00000 0.00000 -1.60700 D15 2.53411 0.00000 0.00001 -0.00001 -0.00001 2.53411 D16 0.48832 0.00000 0.00001 -0.00001 0.00000 0.48832 D17 1.45347 0.00000 0.00000 0.00000 0.00000 1.45347 D18 -0.68860 0.00000 0.00000 -0.00001 0.00000 -0.68861 D19 -2.73440 0.00000 0.00000 -0.00001 0.00000 -2.73440 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D22 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13647 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13954 0.00000 0.00000 -0.00001 -0.00001 -3.13955 D26 -0.00732 0.00000 0.00000 -0.00001 -0.00001 -0.00733 D27 -3.13698 0.00000 0.00000 0.00001 0.00001 -3.13697 D28 0.01421 0.00000 0.00000 0.00001 0.00001 0.01422 D29 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.92560 0.00000 0.00000 0.00001 0.00001 0.92561 D31 3.05053 0.00000 0.00000 0.00001 0.00001 3.05054 D32 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2.03798 D51 -1.06741 0.00000 0.00000 0.00001 0.00001 -1.06740 D52 -2.13562 0.00000 0.00000 0.00001 0.00001 -2.13561 D53 1.04219 0.00000 0.00000 0.00001 0.00001 1.04220 D54 1.00219 0.00000 0.00000 0.00001 0.00001 1.00220 D55 3.10024 0.00000 0.00000 0.00001 0.00001 3.10025 D56 -1.08982 0.00000 0.00000 0.00001 0.00001 -1.08981 D57 -1.13642 0.00000 0.00000 0.00001 0.00001 -1.13641 D58 0.96163 0.00000 0.00000 0.00001 0.00001 0.96164 D59 3.05475 0.00000 0.00000 0.00001 0.00001 3.05476 D60 3.07976 0.00000 0.00000 0.00001 0.00001 3.07977 D61 -1.10537 0.00000 0.00000 0.00001 0.00001 -1.10536 D62 0.98774 0.00000 0.00000 0.00001 0.00001 0.98776 D63 2.36327 0.00000 0.00000 0.00003 0.00004 2.36331 D64 -0.79131 0.00000 0.00000 0.00002 0.00002 -0.79129 D65 -1.77248 0.00000 0.00000 0.00003 0.00004 -1.77245 D66 1.35612 0.00000 0.00000 0.00002 0.00002 1.35614 D67 0.30341 0.00000 0.00000 0.00003 0.00003 0.30344 D68 -2.85118 0.00000 0.00000 0.00002 0.00002 -2.85116 D69 -0.01439 0.00000 0.00000 -0.00001 -0.00001 -0.01440 D70 3.13977 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00001 0.00001 -0.02701 D73 2.82942 0.00000 0.00000 -0.00001 -0.00001 2.82940 D74 -0.31146 0.00000 0.00000 -0.00001 -0.00001 -0.31147 D75 -0.32532 0.00000 0.00000 -0.00002 -0.00002 -0.32534 D76 2.81699 0.00000 0.00000 -0.00002 -0.00002 2.81697 D77 3.12944 0.00000 0.00000 -0.00001 -0.00001 3.12943 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01286 0.00000 0.00000 -0.00001 -0.00001 -0.01287 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00001 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00001 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 -0.00001 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 -0.00001 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 -0.00001 -0.00001 3.14067 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.600867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925148 6.666747 2 9 0 -2.032079 10.800177 2.837385 3 9 0 2.387636 9.510121 -0.021463 4 8 0 1.075914 8.398687 4.442607 5 7 0 1.120327 11.153817 5.092952 6 7 0 2.125788 10.890940 5.957510 7 7 0 2.739725 12.499701 4.489654 8 7 0 -0.505161 7.357799 6.483469 9 7 0 3.779328 4.284803 11.994623 10 6 0 3.068366 11.722563 5.555563 11 6 0 1.508204 12.107772 4.225957 12 6 0 -0.107255 10.392674 5.135213 13 6 0 -0.066056 9.168015 4.179965 14 6 0 -1.360498 8.308928 4.362930 15 6 0 -1.357680 7.090943 3.428093 16 6 0 -1.491118 7.853078 5.792520 17 6 0 -2.205369 7.240693 8.035371 18 6 0 -0.886392 7.012506 7.763407 19 6 0 2.993016 4.750023 11.280900 20 6 0 0.113070 6.438019 8.683201 21 6 0 -0.104027 6.415776 10.065688 22 6 0 0.834635 5.860891 10.920557 23 6 0 2.016611 5.324472 10.398239 24 6 0 2.249144 5.351219 9.019386 25 6 0 1.301613 5.904909 8.172554 26 6 0 0.048616 9.657472 2.738920 27 6 0 1.174548 9.344545 1.979862 28 6 0 1.292226 9.826357 0.686056 29 6 0 0.322381 10.622771 0.099419 30 6 0 -0.806463 10.941945 0.845708 31 6 0 -0.921976 10.458237 2.137363 32 1 0 4.026175 11.775215 6.052852 33 1 0 0.868648 12.478514 3.437744 34 1 0 0.945602 7.984817 5.312581 35 1 0 -2.220457 8.939507 4.125043 36 1 0 -2.753221 7.027900 8.941041 37 1 0 -1.004617 6.851820 10.484431 38 1 0 0.662295 5.848889 11.990682 39 1 0 3.167255 4.937601 8.618019 40 1 0 1.476116 5.923202 7.103260 41 1 0 1.956070 8.733236 2.410510 42 1 0 0.450913 10.982992 -0.913985 43 1 0 -1.596970 11.561133 0.438691 44 1 0 -0.943552 11.046092 4.882746 45 1 0 -0.223645 10.055649 6.165877 46 1 0 -0.469852 6.482153 3.610077 47 1 0 -2.246594 6.478273 3.596295 48 1 0 -1.352087 7.411013 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883090 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657315 4.243055 4.783704 0.000000 5 N 5.457443 3.892339 5.519515 2.831195 0.000000 6 N 5.954408 5.199161 6.141933 3.099756 1.351857 7 N 7.647153 5.328085 5.423258 4.425923 2.190393 8 N 2.553918 5.241696 7.437399 2.783588 4.357236 9 N 9.351043 12.652176 13.176763 9.014734 10.093895 10 C 7.234697 5.852677 6.038337 4.031959 2.081427 11 C 6.608497 4.021385 5.055865 3.740471 1.346164 12 C 4.090955 3.025065 5.796093 2.419830 1.445020 13 C 4.033551 2.886472 4.877463 1.401764 2.486858 14 C 2.846978 2.997437 5.891882 2.439367 3.844583 15 C 3.720804 3.816041 5.637309 2.943096 5.041748 16 C 1.735411 4.208427 7.182822 2.951204 4.266605 17 C 1.718988 6.302302 9.547700 5.001572 5.918668 18 C 2.540567 6.318603 8.806903 4.098763 5.320593 19 C 8.194540 11.539016 12.278780 7.984377 9.099794 20 C 3.987159 7.602871 9.506978 4.770107 6.011922 21 C 4.706511 8.671143 10.841309 6.078095 6.976832 22 C 6.080501 9.897083 11.638577 6.961498 7.877669 23 C 6.763045 10.175546 11.235102 6.767958 7.932885 24 C 6.292301 9.286396 9.952517 5.622316 7.096567 25 C 4.975337 7.971272 9.017700 4.492479 6.088337 26 C 5.258603 2.375871 3.621111 2.354237 2.988157 27 C 6.427490 3.624454 2.346125 2.639979 3.601074 28 C 7.596576 4.077689 1.341831 4.024513 4.605695 29 C 7.833835 3.615441 2.349018 4.937373 5.084693 30 C 6.909912 2.342864 3.606159 4.790532 4.668671 31 C 5.585912 1.356202 4.063618 3.680687 3.659281 32 H 8.025315 6.927652 6.686761 4.764228 3.122739 33 H 6.785077 3.404623 4.804664 4.206863 2.134918 34 H 4.161078 4.787424 5.732193 0.972175 3.181403 35 H 2.842374 2.270604 6.225242 3.355503 4.123209 36 H 2.456182 7.211431 10.626209 6.064424 6.843637 37 H 4.434250 8.667324 11.355517 6.574576 7.217383 38 H 6.781115 10.749779 12.675688 7.977844 8.713825 39 H 7.115220 9.737485 9.805937 5.812649 7.433530 40 H 4.912353 7.368175 8.028607 3.656126 5.614914 41 H 6.573997 4.512183 2.589265 2.239647 3.708527 42 H 8.868345 4.502383 2.591688 5.980163 6.046535 43 H 7.344757 2.553842 4.505050 5.759923 5.404790 44 H 4.135796 2.329993 6.124320 3.358679 2.077351 45 H 3.526243 3.860520 6.737920 2.721036 2.040441 46 H 4.215341 4.656494 5.524664 2.599154 5.152866 47 H 3.474415 4.393270 6.614860 3.929796 5.952887 48 H 4.613715 3.486348 4.916989 3.333110 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436396 6.398730 0.000000 9 N 9.100658 11.175415 7.627121 0.000000 10 C 1.319702 1.359452 5.716841 9.863430 0.000000 11 C 2.204624 1.319010 5.631362 11.256510 2.085747 12 C 2.431238 3.600223 3.344636 9.973120 3.468410 13 C 3.306405 4.366743 2.962402 9.985070 4.271135 14 C 4.622084 5.864338 2.476477 10.042617 5.717527 15 C 5.742166 6.868064 3.183289 10.375390 6.750401 16 C 4.726291 6.417834 1.301853 8.886859 5.984811 17 C 6.033301 8.042589 2.304956 7.760771 7.351795 18 C 5.232278 7.346802 1.379422 6.863854 6.534472 19 C 8.173214 10.307410 6.484834 1.159361 9.022277 20 C 5.595438 7.824905 2.463133 5.389184 6.814859 21 C 6.471189 8.728873 3.725669 4.831385 7.652928 22 C 7.183334 9.437144 4.870681 3.508403 8.254206 23 C 7.121626 9.322992 5.081257 2.595482 8.092791 24 C 6.330782 8.477024 4.247756 3.511516 7.298166 25 C 5.517806 7.689161 2.868506 4.834463 6.619302 26 C 4.024352 4.287821 4.429087 11.333659 4.617031 27 C 4.372399 4.324794 5.201063 11.518737 4.693310 28 C 5.442094 4.869227 6.552433 12.836596 5.519273 29 C 6.135261 5.351689 7.218100 13.914605 6.206407 30 C 5.893320 5.317931 6.687394 13.771178 6.148691 31 C 4.906080 4.807172 5.354912 12.545083 5.404206 32 H 2.098215 2.150214 6.342870 9.564092 1.080494 33 H 3.232648 2.146601 6.114369 12.199555 3.145692 34 H 3.202236 4.927500 1.966938 8.146766 4.305335 35 H 5.104495 6.116480 3.317562 10.935903 6.145197 36 H 6.901396 8.940242 3.346979 7.715124 8.209276 37 H 6.826927 9.047432 4.063640 5.635281 8.037853 38 H 7.997703 10.237893 5.828307 3.487446 9.038805 39 H 6.603424 8.626212 4.888794 3.493170 7.444739 40 H 5.139380 7.188740 2.523423 5.649298 6.209929 41 H 4.155201 4.373009 4.953633 10.722316 4.479357 42 H 7.073269 6.061219 8.293277 14.918990 7.018054 43 H 6.690698 6.008172 7.443078 14.676142 6.926312 44 H 3.255770 3.979200 4.044504 10.890337 4.123807 45 H 2.502191 4.191023 2.731028 9.126924 3.740110 46 H 5.628959 6.876476 3.004061 9.653212 6.615573 47 H 6.645652 7.868867 3.484527 10.566691 7.719464 48 H 6.080899 6.860944 4.186633 11.334623 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553701 0.000000 14 C 4.762292 2.551281 1.564316 0.000000 15 C 5.832534 3.921638 2.558873 1.535388 0.000000 16 C 5.436218 2.965919 2.521942 1.506184 2.487805 17 C 7.210459 4.769484 4.812004 3.916856 4.687005 18 C 6.649013 4.352010 4.261481 3.669978 4.361561 19 C 10.301133 8.900598 8.905046 8.914999 9.277664 20 C 7.345714 5.317523 5.269164 4.933199 5.495960 21 C 8.312675 6.334454 6.497538 6.138746 6.788606 22 C 9.181224 7.409076 7.562002 7.335800 7.902929 23 C 9.185243 7.609002 7.601135 7.532384 7.942871 24 C 8.317269 6.786434 6.583925 6.592431 6.877382 25 C 7.354849 5.599141 5.334711 5.232531 5.566725 26 C 3.216465 2.511382 1.526214 2.538027 3.006609 27 C 3.576548 3.563402 2.531939 3.630148 3.686227 28 C 4.216919 4.698326 3.806015 4.781102 4.692894 29 C 4.543096 5.059324 4.349490 5.134538 5.135804 30 C 4.259451 4.380690 3.848676 4.428384 4.669344 31 C 3.604021 3.107278 2.563103 3.124896 3.632421 32 H 3.128628 4.454068 5.201111 6.624743 7.603792 33 H 1.080630 2.860859 3.519086 4.817728 5.829455 34 H 4.300701 2.633959 1.925156 2.514952 3.107317 35 H 4.893976 2.756403 2.167181 1.092588 2.155763 36 H 8.136145 5.727754 5.871013 4.953768 5.687188 37 H 8.550310 6.477425 6.781736 6.302586 7.069211 38 H 10.009002 8.260487 8.517886 8.265960 8.884871 39 H 8.570531 7.253287 6.931596 7.069101 7.214379 40 H 6.821202 5.133853 4.631712 4.609499 4.785486 41 H 3.857969 3.799349 2.721948 3.871899 3.835823 42 H 5.366750 6.103510 5.432286 6.186894 6.105137 43 H 4.927911 5.063780 4.697643 5.102196 5.382971 44 H 2.751299 1.090912 2.188853 2.817112 4.234469 45 H 3.312672 1.090596 2.180957 2.755737 4.191775 46 H 5.994965 4.213038 2.775189 2.167290 1.091779 47 H 6.796046 4.718853 3.511429 2.173521 1.092623 48 H 5.799533 4.243880 2.822651 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596087 2.537544 1.474781 4.229830 0.000000 21 C 4.716971 3.036168 2.503733 3.720638 1.399606 22 C 5.972829 4.412457 3.775678 2.454075 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420118 25 C 4.154427 3.755271 2.486269 3.722422 1.399143 26 C 3.866664 6.242889 5.754612 10.281924 6.760437 27 C 4.885347 7.247015 6.567745 10.532130 7.383047 28 C 6.141402 8.539980 7.921681 11.870660 8.765020 29 C 6.585696 8.989289 8.557562 12.909182 9.551821 30 C 5.872036 8.206550 7.956221 12.714920 9.086099 31 C 4.524483 6.840042 6.597477 11.468005 7.751223 32 H 6.774323 7.957664 7.052851 8.817779 7.121571 33 H 5.701589 7.617251 7.188099 11.214170 8.035751 34 H 2.487026 4.230358 3.210629 7.090601 3.800891 35 H 2.119610 4.263433 4.327905 9.794813 5.699087 36 H 3.490989 1.079658 2.207286 6.609304 2.937697 37 H 4.822160 2.755163 2.728327 4.586173 2.159835 38 H 6.860843 5.079872 4.649977 2.672743 3.404138 39 H 6.179311 5.874420 4.633319 2.675160 3.403462 40 H 3.774511 4.019694 2.683993 4.596739 2.149219 41 H 4.908745 7.154322 6.300318 9.778807 6.929021 42 H 7.651475 10.057416 9.635885 13.929373 10.624354 43 H 6.513399 8.760474 8.651381 13.601937 9.856088 44 H 3.364946 5.100225 4.956944 9.801706 6.065826 45 H 2.568502 3.917425 3.500294 8.041147 4.420130 46 H 2.772269 4.813587 4.207722 8.592628 5.106695 47 H 2.698933 4.504262 4.415923 9.460101 5.607695 48 H 3.440136 5.718219 5.414471 10.252816 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786655 2.423851 1.398579 0.000000 25 C 2.412627 2.787746 2.408694 1.386187 0.000000 26 C 8.013328 9.053785 9.017376 7.926562 6.721317 27 C 8.694425 9.601427 9.366917 8.164331 7.084961 28 C 10.077653 10.985414 10.729315 9.507204 8.451360 29 C 10.826226 11.833636 11.705046 10.538856 9.401735 30 C 10.295031 11.402320 11.435760 10.363492 9.137745 31 C 8.936938 10.068056 10.160359 9.137826 7.880397 32 H 7.866702 8.298174 8.033232 7.295607 6.810056 33 H 9.035072 9.989323 10.047220 9.157447 8.112839 34 H 5.114259 5.997730 5.838528 4.730271 3.554181 35 H 6.792625 8.061667 8.388934 7.537091 6.164098 36 H 2.942406 4.260646 5.270331 5.276462 4.277074 37 H 1.084686 2.134243 3.386449 3.871063 3.400017 38 H 2.148072 1.083981 2.155240 3.405051 3.871689 39 H 3.870664 3.405182 2.154724 1.084022 2.148196 40 H 3.393444 3.871322 3.392271 2.143893 1.083593 41 H 8.259321 9.051457 8.684881 7.429749 6.452046 42 H 11.904649 12.901145 12.745065 11.559514 10.443937 43 H 11.017380 12.176821 12.294165 11.268716 10.010359 44 H 7.000537 8.154963 8.480576 7.728951 6.503489 45 H 5.335871 6.428292 6.731692 6.032319 4.856110 46 H 6.466309 7.451896 7.321329 6.158942 4.928234 47 H 6.815244 7.969940 8.110032 7.133851 5.818992 48 H 7.846049 8.947730 8.940580 7.825817 6.543763 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379186 2.721811 2.393473 1.384085 32 H 5.593564 5.534363 6.330484 7.105602 7.152837 33 H 3.019782 3.469979 3.845145 3.858316 3.447563 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036325 4.995206 5.050253 4.094286 36 H 7.295975 8.321792 9.609463 10.027797 9.200220 37 H 8.305054 9.126343 10.494356 11.127869 10.472506 38 H 10.023822 10.615957 12.000485 12.818254 12.341269 39 H 8.158854 8.213231 9.504299 10.629253 10.594877 40 H 5.918614 6.168123 7.513251 8.512981 8.339959 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083492 44 H 2.740193 3.975971 4.909039 4.966086 4.040707 45 H 3.460737 4.470272 5.690244 6.117326 5.424886 46 H 3.333222 3.681704 4.778966 5.486080 5.257831 47 H 4.013775 4.746850 5.674717 6.000387 5.437286 48 H 2.671086 3.207109 3.963384 4.282214 3.889824 31 32 33 34 35 31 C 0.000000 32 H 6.445904 0.000000 33 H 2.996472 4.159735 0.000000 34 H 4.437078 4.940146 4.869727 0.000000 35 H 2.818415 7.125875 4.747580 3.513632 0.000000 36 H 7.836498 8.765777 8.550638 5.269033 5.208831 37 H 9.093218 8.317907 9.210027 5.642258 6.802832 38 H 10.992902 9.038520 10.823459 7.017085 8.929191 39 H 9.444476 7.353284 9.433144 5.014697 8.076480 40 H 7.139854 6.469328 7.535060 2.781768 5.624280 41 H 3.366509 5.177415 4.032964 3.162783 4.519464 42 H 3.386875 7.870638 4.620458 6.928485 6.058371 43 H 2.134827 7.948861 3.989383 6.558164 4.566273 44 H 2.807698 5.157418 2.724689 3.622854 2.577266 45 H 4.108365 4.585918 3.808685 2.526578 3.065621 46 H 4.264099 7.361923 6.146350 2.675823 3.060783 47 H 4.441082 8.569708 6.762600 3.924976 2.517525 48 H 3.087276 7.838007 5.632242 3.766529 2.474369 36 37 38 39 40 36 H 0.000000 37 H 2.338947 0.000000 38 H 4.728226 2.460337 0.000000 39 H 6.286950 4.955023 4.298852 0.000000 40 H 4.741844 4.295193 4.955272 2.475047 0.000000 41 H 8.230032 8.803045 10.088261 7.376109 5.490770 42 H 11.091924 12.211022 13.890074 11.609668 9.535656 43 H 9.704488 11.110599 13.083673 11.552940 9.254545 44 H 5.990871 6.998180 8.950554 8.256190 6.085185 45 H 4.823646 5.433632 7.239481 6.611023 4.565631 46 H 5.825014 6.905025 8.480408 6.379159 4.037517 47 H 5.396765 7.009170 8.906374 7.543285 5.144461 48 H 6.716260 8.127400 9.939382 8.087550 5.699665 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457473 5.962433 4.521266 0.000000 45 H 4.539021 7.172129 6.078911 1.773603 0.000000 46 H 3.520147 6.447674 6.092957 4.761682 4.400296 47 H 4.914604 6.921826 6.018965 4.921164 4.846927 48 H 3.562709 5.185059 4.589845 4.430095 4.751005 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986042627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561543135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000022 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3650 731. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000455 0.000000310 -0.000000145 2 9 0.000000293 0.000000567 0.000000450 3 9 0.000000023 0.000000705 -0.000000205 4 8 -0.000000038 -0.000000123 0.000000416 5 7 -0.000000634 -0.000000039 -0.000000470 6 7 0.000000934 -0.000000025 0.000000887 7 7 0.000000103 -0.000000710 0.000001095 8 7 -0.000000669 0.000000395 0.000000065 9 7 -0.000000700 -0.000001874 -0.000001128 10 6 0.000000789 -0.000000248 0.000000125 11 6 0.000000612 0.000000291 0.000001148 12 6 0.000000389 -0.000000824 0.000000460 13 6 -0.000000512 0.000001297 0.000000037 14 6 0.000000309 0.000000398 0.000000222 15 6 -0.000000276 0.000000792 0.000000002 16 6 0.000000536 -0.000000412 0.000000260 17 6 -0.000000081 0.000000233 0.000000153 18 6 0.000000664 -0.000000775 -0.000001216 19 6 0.000000785 -0.000001577 -0.000000933 20 6 0.000000066 -0.000000691 -0.000000369 21 6 -0.000000104 -0.000001152 -0.000001186 22 6 0.000000689 -0.000001480 -0.000000870 23 6 -0.000000817 -0.000001065 -0.000000815 24 6 -0.000000521 -0.000001044 -0.000000389 25 6 -0.000000463 -0.000000383 -0.000000343 26 6 0.000000047 0.000000628 0.000000448 27 6 0.000000228 0.000000527 0.000000013 28 6 -0.000000522 0.000001249 0.000000723 29 6 0.000000206 0.000001072 0.000000025 30 6 0.000000021 0.000000978 0.000000724 31 6 -0.000000437 0.000001309 0.000000814 32 1 0.000000549 -0.000000600 0.000000565 33 1 0.000000395 0.000000325 0.000000663 34 1 -0.000000043 -0.000000064 -0.000000389 35 1 -0.000000087 0.000000887 0.000000142 36 1 -0.000000076 -0.000000333 0.000000035 37 1 -0.000000062 -0.000000825 -0.000000245 38 1 0.000000115 -0.000001484 -0.000000580 39 1 -0.000000343 -0.000001119 -0.000000796 40 1 -0.000000324 -0.000000529 -0.000000559 41 1 -0.000000150 0.000000472 -0.000000038 42 1 -0.000000057 0.000001368 0.000000573 43 1 0.000000080 0.000001331 0.000000734 44 1 0.000000482 0.000000505 0.000000249 45 1 0.000000172 -0.000000109 0.000000617 46 1 -0.000000377 0.000000430 -0.000000545 47 1 -0.000000429 0.000000615 -0.000000306 48 1 -0.000000314 0.000000803 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001874 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000894 RMS 0.000000188 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= 2.14D-11 DEPred=-3.60D-11 R=-5.94D-01 Trust test=-5.94D-01 RLast= 1.09D-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 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00214 0.00299 0.00357 0.00457 0.00706 Eigenvalues --- 0.00765 0.00823 0.00883 0.01507 0.01633 Eigenvalues --- 0.01754 0.01856 0.01900 0.01925 0.02028 Eigenvalues --- 0.02041 0.02106 0.02126 0.02157 0.02189 Eigenvalues --- 0.02202 0.02227 0.02259 0.02292 0.02336 Eigenvalues --- 0.02397 0.02469 0.02511 0.02675 0.02852 Eigenvalues --- 0.02957 0.03596 0.03794 0.04641 0.04835 Eigenvalues --- 0.04936 0.05188 0.05317 0.05489 0.05596 Eigenvalues --- 0.05765 0.05832 0.06332 0.06746 0.07285 Eigenvalues --- 0.07439 0.07989 0.08637 0.08925 0.11992 Eigenvalues --- 0.12269 0.13313 0.14158 0.14506 0.14909 Eigenvalues --- 0.14996 0.15265 0.15438 0.15615 0.15742 Eigenvalues --- 0.15766 0.15819 0.16036 0.16430 0.16858 Eigenvalues --- 0.17209 0.18060 0.19278 0.19714 0.19877 Eigenvalues --- 0.20819 0.21402 0.21870 0.22298 0.22452 Eigenvalues --- 0.22621 0.22798 0.23408 0.23644 0.24048 Eigenvalues --- 0.24657 0.24986 0.26392 0.26825 0.27482 Eigenvalues --- 0.27934 0.29162 0.30101 0.30838 0.31431 Eigenvalues --- 0.31824 0.33011 0.33533 0.33951 0.34419 Eigenvalues --- 0.34544 0.34653 0.34694 0.34896 0.35225 Eigenvalues --- 0.35421 0.35498 0.35572 0.35670 0.35717 Eigenvalues --- 0.36108 0.36357 0.36474 0.36775 0.37528 Eigenvalues --- 0.38259 0.38808 0.39360 0.41129 0.41538 Eigenvalues --- 0.42010 0.42390 0.42905 0.43832 0.44653 Eigenvalues --- 0.45786 0.46556 0.47241 0.47430 0.47854 Eigenvalues --- 0.48080 0.48823 0.50187 0.50424 0.50971 Eigenvalues --- 0.52218 0.53169 0.53870 0.55463 0.59484 Eigenvalues --- 0.61956 0.65963 1.27710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 172 171 170 169 168 RFO step: Lambda=-2.03201704D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.41076 0.51373 0.00504 0.06363 0.00684 Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.504720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988500 7.925179 6.666758 2 9 0 -2.032096 10.800150 2.837369 3 9 0 2.387648 9.510140 -0.021455 4 8 0 1.075916 8.398699 4.442613 5 7 0 1.120320 11.153825 5.092950 6 7 0 2.125775 10.890954 5.957519 7 7 0 2.739724 12.499701 4.489654 8 7 0 -0.505158 7.357799 6.483470 9 7 0 3.779313 4.284769 11.994623 10 6 0 3.068357 11.722573 5.555571 11 6 0 1.508205 12.107772 4.225952 12 6 0 -0.107263 10.392682 5.135208 13 6 0 -0.066057 9.168021 4.179966 14 6 0 -1.360495 8.308929 4.362931 15 6 0 -1.357670 7.090940 3.428100 16 6 0 -1.491113 7.853084 5.792524 17 6 0 -2.205358 7.240723 8.035382 18 6 0 -0.886385 7.012515 7.763410 19 6 0 2.993011 4.749998 11.280894 20 6 0 0.113073 6.438019 8.683201 21 6 0 -0.104021 6.415775 10.065688 22 6 0 0.834639 5.860883 10.920554 23 6 0 2.016609 5.324455 10.398234 24 6 0 2.249138 5.351199 9.019381 25 6 0 1.301610 5.904899 8.172551 26 6 0 0.048615 9.657474 2.738919 27 6 0 1.174556 9.344560 1.979868 28 6 0 1.292232 9.826367 0.686060 29 6 0 0.322378 10.622765 0.099414 30 6 0 -0.806474 10.941926 0.845697 31 6 0 -0.921985 10.458223 2.137355 32 1 0 4.026163 11.775228 6.052867 33 1 0 0.868655 12.478506 3.437729 34 1 0 0.945601 7.984823 5.312583 35 1 0 -2.220456 8.939503 4.125041 36 1 0 -2.753207 7.027942 8.941057 37 1 0 -1.004607 6.851826 10.484434 38 1 0 0.662302 5.848883 11.990680 39 1 0 3.167244 4.937572 8.618012 40 1 0 1.476110 5.923190 7.103257 41 1 0 1.956084 8.733263 2.410521 42 1 0 0.450909 10.982982 -0.913992 43 1 0 -1.596987 11.561100 0.438673 44 1 0 -0.943556 11.046102 4.882727 45 1 0 -0.223663 10.055665 6.165873 46 1 0 -0.469836 6.482157 3.610082 47 1 0 -2.246578 6.478262 3.596308 48 1 0 -1.352084 7.411004 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883072 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657309 4.243055 4.783706 0.000000 5 N 5.457420 3.892359 5.519507 2.831189 0.000000 6 N 5.954381 5.199180 6.141934 3.099755 1.351858 7 N 7.647130 5.328113 5.423240 4.425911 2.190393 8 N 2.553919 5.241695 7.437402 2.783589 4.357240 9 N 9.351043 12.652192 13.176773 9.014745 10.093921 10 C 7.234671 5.852702 6.038331 4.031952 2.081428 11 C 6.608478 4.021414 5.055846 3.740460 1.346163 12 C 4.090935 3.025075 5.796088 2.419829 1.445020 13 C 4.033543 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997428 5.891886 2.439366 3.844581 15 C 3.720816 3.816026 5.637319 2.943096 5.041746 16 C 1.735411 4.208420 7.182825 2.951202 4.266600 17 C 1.718988 6.302291 9.547700 5.001566 5.918649 18 C 2.540568 6.318600 8.806903 4.098759 5.320589 19 C 8.194540 11.539027 12.278782 7.984382 9.099814 20 C 3.987160 7.602874 9.506979 4.770107 6.011927 21 C 4.706510 8.671148 10.841308 6.078093 6.976836 22 C 6.080501 9.897091 11.638577 6.961497 7.877678 23 C 6.763046 10.175556 11.235103 6.767962 7.932901 24 C 6.292301 9.286404 9.952521 5.622322 7.096588 25 C 4.975338 7.971277 9.017703 4.492484 6.088352 26 C 5.258597 2.375871 3.621111 2.354238 2.988157 27 C 6.427489 3.624454 2.346125 2.639980 3.601065 28 C 7.596574 4.077689 1.341832 4.024515 4.605690 29 C 7.833830 3.615441 2.349018 4.937374 5.084697 30 C 6.909903 2.342864 3.606159 4.790533 4.668682 31 C 5.585902 1.356201 4.063618 3.680688 3.659292 32 H 8.025287 6.927677 6.686758 4.764223 3.122740 33 H 6.785063 3.404655 4.804632 4.206849 2.134918 34 H 4.161070 4.787424 5.732194 0.972175 3.181405 35 H 2.842371 2.270592 6.225246 3.355502 4.123209 36 H 2.456182 7.211419 10.626209 6.064418 6.843614 37 H 4.434249 8.667329 11.355515 6.574572 7.217382 38 H 6.781114 10.749788 12.675686 7.977842 8.713832 39 H 7.115221 9.737495 9.805944 5.812660 7.433557 40 H 4.912355 7.368178 8.028613 3.656135 5.614932 41 H 6.573999 4.512184 2.589265 2.239648 3.708510 42 H 8.868341 4.502383 2.591688 5.980164 6.046541 43 H 7.344745 2.553842 4.505050 5.759924 5.404806 44 H 4.135786 2.330000 6.124304 3.358677 2.077349 45 H 3.526214 3.860522 6.737920 2.721042 2.040443 46 H 4.215358 4.656480 5.524668 2.599152 5.152861 47 H 3.474432 4.393257 6.614874 3.929794 5.952884 48 H 4.613722 3.486331 4.917007 3.333116 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436397 6.398728 0.000000 9 N 9.100686 11.175438 7.627123 0.000000 10 C 1.319702 1.359452 5.716840 9.863456 0.000000 11 C 2.204624 1.319010 5.631364 11.256534 2.085748 12 C 2.431240 3.600223 3.344645 9.973146 3.468411 13 C 3.306406 4.366739 2.962405 9.985083 4.271133 14 C 4.622082 5.864335 2.476476 10.042619 5.717524 15 C 5.742165 6.868059 3.183280 10.375379 6.750398 16 C 4.726283 6.417827 1.301853 8.886860 5.984802 17 C 6.033275 8.042567 2.304955 7.760769 7.351769 18 C 5.232269 7.346793 1.379421 6.863854 6.534461 19 C 8.173234 10.307424 6.484836 1.159361 9.022294 20 C 5.595439 7.824904 2.463133 5.389185 6.814857 21 C 6.471187 8.728872 3.725669 4.831383 7.652924 22 C 7.183339 9.437147 4.870681 3.508399 8.254208 23 C 7.121641 9.323003 5.081258 2.595482 8.092804 24 C 6.330806 8.477039 4.247757 3.511520 7.298185 25 C 5.517822 7.689169 2.868506 4.834466 6.619314 26 C 4.024358 4.287819 4.429089 11.333672 4.617034 27 C 4.372398 4.324777 5.201066 11.518748 4.693303 28 C 5.442097 4.869217 6.552435 12.836607 5.519272 29 C 6.135272 5.351697 7.218101 13.914617 6.206419 30 C 5.893336 5.317951 6.687394 13.771192 6.148710 31 C 4.906094 4.807188 5.354913 12.545097 5.404222 32 H 2.098215 2.150214 6.342867 9.564119 1.080494 33 H 3.232649 2.146600 6.114372 12.199577 3.145692 34 H 3.202241 4.927496 1.966936 8.146777 4.305335 35 H 5.104494 6.116481 3.317562 10.935908 6.145197 36 H 6.901364 8.940215 3.346979 7.715120 8.209244 37 H 6.826917 9.047425 4.063640 5.635276 8.037842 38 H 7.997704 10.237894 5.828307 3.487438 9.038803 39 H 6.603457 8.626234 4.888794 3.493176 7.444767 40 H 5.139402 7.188751 2.523423 5.649303 6.209945 41 H 4.155192 4.372978 4.953637 10.722325 4.479337 42 H 7.073281 6.061229 8.293277 14.919003 7.018068 43 H 6.690719 6.008201 7.443077 14.676156 6.926338 44 H 3.255770 3.979197 4.044521 10.890370 4.123806 45 H 2.502194 4.191024 2.731042 9.126959 3.740113 46 H 5.628956 6.876464 3.004056 9.653202 6.615565 47 H 6.645648 7.868863 3.484513 10.566667 7.719459 48 H 6.080906 6.860946 4.186628 11.334617 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762290 2.551280 1.564316 0.000000 15 C 5.832531 3.921637 2.558873 1.535388 0.000000 16 C 5.436214 2.965917 2.521941 1.506184 2.487805 17 C 7.210442 4.769472 4.811998 3.916855 4.687010 18 C 6.649008 4.352012 4.261481 3.669976 4.361556 19 C 10.301150 8.900620 8.905055 8.914999 9.277651 20 C 7.345717 5.317534 5.269168 4.933197 5.495951 21 C 8.312678 6.334464 6.497540 6.138745 6.788598 22 C 9.181231 7.409090 7.562007 7.335800 7.902919 23 C 9.185256 7.609021 7.601142 7.532383 7.942858 24 C 8.317285 6.786455 6.583935 6.592430 6.877367 25 C 7.354860 5.599159 5.334718 5.232529 5.566712 26 C 3.216462 2.511380 1.526214 2.538027 3.006611 27 C 3.576529 3.563396 2.531939 3.630152 3.686237 28 C 4.216905 4.698321 3.806014 4.781105 4.692902 29 C 4.543099 5.059323 4.349490 5.134538 5.135806 30 C 4.259466 4.380693 3.848676 4.428380 4.669339 31 C 3.604035 3.107281 2.563102 3.124892 3.632416 32 H 3.128629 4.454070 5.201110 6.624741 7.603789 33 H 1.080631 2.860859 3.519079 4.817726 5.829451 34 H 4.300697 2.633964 1.925158 2.514947 3.107308 35 H 4.893978 2.756402 2.167181 1.092588 2.155763 36 H 8.136125 5.727739 5.871006 4.953767 5.687195 37 H 8.550309 6.477431 6.781737 6.302586 7.069206 38 H 10.009008 8.260499 8.517890 8.265959 8.884862 39 H 8.570553 7.253313 6.931609 7.069100 7.214363 40 H 6.821214 5.133872 4.631721 4.609497 4.785471 41 H 3.857939 3.799340 2.721948 3.871906 3.835838 42 H 5.366754 6.103509 5.432287 6.186894 6.105138 43 H 4.927935 5.063785 4.697642 5.102191 5.382962 44 H 2.751295 1.090912 2.188850 2.817116 4.234470 45 H 3.312672 1.090596 2.180958 2.755735 4.191774 46 H 5.994955 4.213036 2.775188 2.167290 1.091779 47 H 6.796045 4.718853 3.511429 2.173522 1.092624 48 H 5.799535 4.243882 2.822655 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716971 3.036165 2.503732 3.720638 1.399606 22 C 5.972829 4.412455 3.775677 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537284 4.937721 3.764165 2.455449 2.420117 25 C 4.154426 3.755272 2.486269 3.722422 1.399143 26 C 3.866664 6.242884 5.754611 10.281932 6.760439 27 C 4.885349 7.247013 6.567745 10.532135 7.383048 28 C 6.141403 8.539978 7.921680 11.870665 8.765020 29 C 6.585695 8.989285 8.557561 12.909189 9.551822 30 C 5.872033 8.206543 7.956218 12.714928 9.086100 31 C 4.524480 6.840035 6.597475 11.468014 7.751225 32 H 6.774313 7.957635 7.052837 8.817795 7.121567 33 H 5.701587 7.617240 7.188097 11.214186 8.035756 34 H 2.487021 4.230350 3.210624 7.090607 3.800891 35 H 2.119610 4.263431 4.327904 9.794816 5.699088 36 H 3.490989 1.079658 2.207287 6.609303 2.937697 37 H 4.822160 2.755158 2.728327 4.586173 2.159834 38 H 6.860843 5.079870 4.649977 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403462 40 H 3.774510 4.019696 2.683993 4.596740 2.149219 41 H 4.908749 7.154322 6.300319 9.778810 6.929022 42 H 7.651474 10.057412 9.635884 13.929379 10.624355 43 H 6.513395 8.760466 8.651379 13.601946 9.856090 44 H 3.364953 5.100224 4.956957 9.801735 6.065846 45 H 2.568498 3.917407 3.500298 8.041177 4.420147 46 H 2.772273 4.813599 4.207722 8.592615 5.106688 47 H 2.698931 4.504267 4.415913 9.460076 5.607678 48 H 3.440136 5.718223 5.414468 10.252807 6.540376 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386187 0.000000 26 C 8.013330 9.053789 9.017381 7.926570 6.721323 27 C 8.694425 9.601428 9.366920 8.164337 7.084966 28 C 10.077653 10.985414 10.729318 9.507210 8.451364 29 C 10.826227 11.833639 11.705050 10.538862 9.401739 30 C 10.295034 11.402324 11.435766 10.363499 9.137749 31 C 8.936941 10.068061 10.160366 9.137834 7.880402 32 H 7.866694 8.298173 8.033243 7.295626 6.810067 33 H 9.035079 9.989333 10.047233 9.157460 8.112849 34 H 5.114257 5.997731 5.838533 4.730278 3.554187 35 H 6.792627 8.061669 8.388936 7.537092 6.164098 36 H 2.942402 4.260642 5.270330 5.276463 4.277075 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143893 1.083593 41 H 8.259320 9.051456 8.684883 7.429755 6.452051 42 H 11.904650 12.901148 12.745070 11.559520 10.443940 43 H 11.017383 12.176827 12.294173 11.268722 10.010362 44 H 7.000559 8.154988 8.480603 7.728979 6.503513 45 H 5.335885 6.428312 6.731720 6.032351 4.856138 46 H 6.466303 7.451888 7.321318 6.158928 4.928222 47 H 6.815228 7.969921 8.110008 7.133824 5.818967 48 H 7.846043 8.947722 8.940571 7.825807 6.543754 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593569 5.534360 6.330486 7.105617 7.152859 33 H 3.019773 3.469951 3.845119 3.858309 3.447574 34 H 3.197826 3.606702 4.991608 5.875736 5.636248 35 H 2.754179 4.036328 4.995208 5.050253 4.094282 36 H 7.295969 8.321791 9.609461 10.027793 9.200212 37 H 8.305055 9.126342 10.494355 11.127871 10.472508 38 H 10.023825 10.615956 12.000485 12.818257 12.341274 39 H 8.158864 8.213240 9.504307 10.629261 10.594885 40 H 5.918620 6.168130 7.513256 8.512985 8.339962 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975957 4.909024 4.966074 4.040700 45 H 3.460738 4.470271 5.690243 6.117327 5.424887 46 H 3.333220 3.681708 4.778968 5.486076 5.257822 47 H 4.013779 4.746862 5.674728 6.000392 5.437285 48 H 2.671092 3.207127 3.963398 4.282219 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445921 0.000000 33 H 2.996483 4.159736 0.000000 34 H 4.437078 4.940146 4.869721 0.000000 35 H 2.818410 7.125875 4.747584 3.513629 0.000000 36 H 7.836490 8.765741 8.550624 5.269025 5.208829 37 H 9.093220 8.317891 9.210032 5.642254 6.802834 38 H 10.992907 9.038515 10.823468 7.017085 8.929194 39 H 9.444486 7.353316 9.433162 5.014708 8.076482 40 H 7.139858 6.469345 7.535069 2.781777 5.624279 41 H 3.366510 5.177399 4.032927 3.162784 4.519469 42 H 3.386875 7.870655 4.620452 6.928485 6.058370 43 H 2.134827 7.948889 3.989406 6.558164 4.566267 44 H 2.807692 5.157417 2.724686 3.622860 2.577270 45 H 4.108365 4.585922 3.808686 2.526592 3.065615 46 H 4.264090 7.361916 6.146338 2.675814 3.060784 47 H 4.441080 8.569703 6.762600 3.924963 2.517529 48 H 3.087271 7.838012 5.632242 3.766526 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338938 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286950 4.955022 4.298850 0.000000 40 H 4.741847 4.295192 4.955271 2.475048 0.000000 41 H 8.230033 8.803042 10.088259 7.376118 5.490779 42 H 11.091920 12.211023 13.890076 11.609675 9.535660 43 H 9.704479 11.110602 13.083680 11.552948 9.254547 44 H 5.990867 6.998199 8.950579 8.256220 6.085208 45 H 4.823625 5.433639 7.239498 6.611060 4.565662 46 H 5.825028 6.905023 8.480401 6.379143 4.037502 47 H 5.396773 7.009159 8.906356 7.543256 5.144434 48 H 6.716265 8.127396 9.939375 8.087538 5.699655 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457458 5.962421 4.521262 0.000000 45 H 4.539020 7.172130 6.078912 1.773605 0.000000 46 H 3.520158 6.447669 6.092944 4.761683 4.400298 47 H 4.914620 6.921831 6.018960 4.921169 4.846923 48 H 3.562732 5.185063 4.589835 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987835908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563336342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000015 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 3056 2953. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000062 0.000000050 0.000000067 2 9 0.000000143 0.000000912 0.000000691 3 9 -0.000000258 0.000000864 0.000000107 4 8 -0.000000035 0.000000058 -0.000000085 5 7 0.000000443 -0.000000071 0.000000630 6 7 0.000000416 -0.000000321 0.000000271 7 7 0.000000493 -0.000000051 0.000000677 8 7 0.000000014 -0.000000019 -0.000000181 9 7 -0.000000133 -0.000001832 -0.000001201 10 6 0.000000353 -0.000000592 0.000000651 11 6 0.000000312 0.000000243 0.000000660 12 6 0.000000218 0.000000163 0.000000471 13 6 0.000000008 0.000000242 0.000000157 14 6 -0.000000067 0.000000491 0.000000082 15 6 -0.000000334 0.000000671 -0.000000196 16 6 -0.000000208 0.000000250 -0.000000097 17 6 0.000000010 -0.000000243 -0.000000198 18 6 -0.000000241 -0.000000394 -0.000000071 19 6 -0.000000035 -0.000001705 -0.000000713 20 6 -0.000000077 -0.000000645 -0.000000462 21 6 -0.000000021 -0.000000985 -0.000000423 22 6 -0.000000242 -0.000001118 -0.000000575 23 6 -0.000000206 -0.000001265 -0.000000812 24 6 -0.000000179 -0.000001015 -0.000000934 25 6 -0.000000232 -0.000000621 -0.000000644 26 6 -0.000000037 0.000000665 0.000000293 27 6 -0.000000083 0.000000558 0.000000076 28 6 -0.000000056 0.000000879 0.000000154 29 6 -0.000000076 0.000001176 0.000000494 30 6 0.000000121 0.000001179 0.000000598 31 6 0.000000062 0.000000909 0.000000391 32 1 0.000000485 -0.000000602 0.000000466 33 1 0.000000387 0.000000403 0.000000803 34 1 -0.000000082 -0.000000013 -0.000000159 35 1 -0.000000028 0.000000652 0.000000224 36 1 0.000000025 -0.000000342 -0.000000209 37 1 0.000000113 -0.000000944 -0.000000286 38 1 0.000000034 -0.000001483 -0.000000573 39 1 -0.000000245 -0.000001043 -0.000000930 40 1 -0.000000242 -0.000000508 -0.000000599 41 1 -0.000000166 0.000000385 -0.000000050 42 1 -0.000000037 0.000001345 0.000000536 43 1 0.000000154 0.000001362 0.000000788 44 1 0.000000282 0.000000334 0.000000591 45 1 0.000000243 -0.000000115 0.000000359 46 1 -0.000000365 0.000000491 -0.000000392 47 1 -0.000000372 0.000000752 -0.000000299 48 1 -0.000000319 0.000000889 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001832 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000449 RMS 0.000000089 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= -8.55D-11 DEPred=-3.50D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 7.04D-05 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 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00007 0.00056 0.00108 0.00281 0.00421 Eigenvalues --- 0.00518 0.00671 0.00791 0.01155 0.01357 Eigenvalues --- 0.01454 0.01559 0.01764 0.01888 0.01904 Eigenvalues --- 0.01966 0.02004 0.02082 0.02107 0.02160 Eigenvalues --- 0.02180 0.02192 0.02217 0.02270 0.02303 Eigenvalues --- 0.02344 0.02396 0.02506 0.02524 0.02875 Eigenvalues --- 0.03310 0.03554 0.03756 0.04000 0.04379 Eigenvalues --- 0.04552 0.04803 0.04966 0.05183 0.05464 Eigenvalues --- 0.05614 0.05770 0.05851 0.06270 0.07241 Eigenvalues --- 0.07627 0.07952 0.08227 0.08691 0.09346 Eigenvalues --- 0.11930 0.12434 0.12910 0.13662 0.14110 Eigenvalues --- 0.14494 0.14905 0.15225 0.15616 0.15709 Eigenvalues --- 0.15759 0.15880 0.15986 0.16017 0.16404 Eigenvalues --- 0.16620 0.17179 0.17264 0.18697 0.19687 Eigenvalues --- 0.20445 0.20501 0.21295 0.21727 0.22384 Eigenvalues --- 0.22634 0.22697 0.23052 0.23318 0.23707 Eigenvalues --- 0.24480 0.24943 0.25703 0.25951 0.26711 Eigenvalues --- 0.27412 0.27522 0.28761 0.30296 0.30998 Eigenvalues --- 0.31071 0.31827 0.33130 0.33536 0.34005 Eigenvalues --- 0.34213 0.34450 0.34635 0.34800 0.35026 Eigenvalues --- 0.35318 0.35378 0.35508 0.35576 0.35817 Eigenvalues --- 0.35834 0.35975 0.36120 0.36492 0.36985 Eigenvalues --- 0.37367 0.37524 0.39467 0.39595 0.40650 Eigenvalues --- 0.41482 0.42109 0.42925 0.43583 0.44645 Eigenvalues --- 0.45193 0.45710 0.46597 0.47072 0.47606 Eigenvalues --- 0.47852 0.48668 0.49286 0.50749 0.51070 Eigenvalues --- 0.51337 0.53424 0.54870 0.56459 0.60173 Eigenvalues --- 0.61634 0.65684 1.28040 Eigenvalue 1 is 6.89D-05 Eigenvector: D65 D67 D63 D57 D59 1 -0.23850 -0.22040 -0.21633 0.19821 0.19732 D58 D17 D60 D62 D61 1 0.19570 0.19416 0.18824 0.18735 0.18574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 173 172 171 170 169 RFO step: Lambda=-6.26241302D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.77594 0.45850 -0.38642 0.00011 0.15188 Iteration 1 RMS(Cart)= 0.00011562 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 3.27945 0.00000 0.00000 -0.00001 -0.00001 3.27944 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55465 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00001 0.00001 2.46016 R14 2.60673 0.00000 0.00000 -0.00001 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93608 R19 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00001 0.00000 2.90147 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78693 0.00000 0.00000 0.00000 0.00001 2.78694 R32 2.71388 0.00000 0.00000 -0.00002 -0.00002 2.71386 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64292 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R43 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00001 0.00001 2.63558 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86724 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78636 A7 1.78503 0.00000 0.00000 0.00001 0.00001 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00001 0.00001 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 -0.00001 -0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95484 0.00000 0.00000 -0.00001 -0.00001 1.95483 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90603 A17 1.85571 0.00000 0.00000 0.00002 0.00002 1.85573 A18 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 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0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00001 0.00001 2.09273 A62 2.10035 0.00000 0.00000 -0.00001 -0.00001 2.10034 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10585 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00000 2.10242 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14382 0.00000 0.00000 -0.00004 -0.00005 3.14377 D1 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D2 3.12912 0.00000 0.00000 -0.00003 -0.00003 3.12909 D3 0.00840 0.00000 0.00000 -0.00002 -0.00002 0.00837 D4 -3.11024 0.00000 0.00000 0.00002 0.00002 -3.11022 D5 1.21051 0.00000 0.00000 0.00002 0.00002 1.21053 D6 -0.90691 0.00000 0.00000 0.00001 0.00001 -0.90690 D7 -3.00543 0.00000 0.00000 0.00002 0.00002 -3.00542 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 -0.00005 -0.00004 3.08186 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07602 0.00000 0.00000 0.00005 0.00005 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3.13224 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 -0.00001 -0.00001 -3.13263 D108 -0.00183 0.00000 0.00000 0.00000 -0.00001 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 -0.00001 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D113 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14120 D114 -0.00108 0.00000 0.00000 -0.00002 -0.00002 -0.00110 D115 -0.00146 0.00000 0.00000 -0.00001 -0.00001 -0.00147 D116 3.13865 0.00000 0.00000 -0.00002 -0.00002 3.13864 D117 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00002 0.00002 -3.13973 D120 0.00123 0.00000 0.00000 0.00001 0.00001 0.00125 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000567 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-3.821689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988564 7.925094 6.666779 2 9 0 -2.032125 10.800131 2.837307 3 9 0 2.387697 9.510079 -0.021376 4 8 0 1.075876 8.398742 4.442679 5 7 0 1.120337 11.153862 5.092945 6 7 0 2.125754 10.891011 5.957567 7 7 0 2.739847 12.499573 4.489563 8 7 0 -0.505189 7.357858 6.483500 9 7 0 3.779396 4.284878 11.994582 10 6 0 3.068406 11.722528 5.555564 11 6 0 1.508311 12.107704 4.225866 12 6 0 -0.107276 10.392769 5.135214 13 6 0 -0.066086 9.168072 4.180007 14 6 0 -1.360545 8.309000 4.362977 15 6 0 -1.357765 7.091022 3.428126 16 6 0 -1.491165 7.853132 5.792563 17 6 0 -2.205395 7.240635 8.035387 18 6 0 -0.886412 7.012497 7.763419 19 6 0 2.993059 4.750048 11.280851 20 6 0 0.113069 6.438004 8.683193 21 6 0 -0.104079 6.415614 10.065672 22 6 0 0.834600 5.860729 10.920520 23 6 0 2.016645 5.324473 10.398203 24 6 0 2.249230 5.351361 9.019364 25 6 0 1.301677 5.905030 8.172539 26 6 0 0.048609 9.657482 2.738944 27 6 0 1.174564 9.344548 1.979927 28 6 0 1.292265 9.826317 0.686106 29 6 0 0.322415 10.622689 0.099415 30 6 0 -0.806459 10.941860 0.845660 31 6 0 -0.921991 10.458200 2.137333 32 1 0 4.026211 11.775150 6.052873 33 1 0 0.868805 12.478402 3.437594 34 1 0 0.945546 7.984877 5.312653 35 1 0 -2.220493 8.939597 4.125103 36 1 0 -2.753239 7.027767 8.941039 37 1 0 -1.004733 6.851525 10.484414 38 1 0 0.662210 5.848605 11.990635 39 1 0 3.167396 4.937869 8.617993 40 1 0 1.476213 5.923429 7.103250 41 1 0 1.956090 8.733277 2.410624 42 1 0 0.450974 10.982887 -0.913993 43 1 0 -1.596971 11.561011 0.438598 44 1 0 -0.943539 11.046202 4.882688 45 1 0 -0.223722 10.055788 6.165886 46 1 0 -0.469903 6.482253 3.610033 47 1 0 -2.246647 6.478324 3.596392 48 1 0 -1.352266 7.411099 2.383777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883183 0.000000 3 F 8.726269 5.419513 0.000000 4 O 4.657321 4.243061 4.783694 0.000000 5 N 5.457561 3.892434 5.519466 2.831168 0.000000 6 N 5.954486 5.199254 6.141933 3.099764 1.351860 7 N 7.647276 5.328205 5.423066 4.425813 2.190393 8 N 2.553919 5.241708 7.437355 2.783551 4.357250 9 N 9.351039 12.652193 13.176600 9.014662 10.093866 10 C 7.234791 5.852791 6.038258 4.031904 2.081435 11 C 6.608644 4.021509 5.055693 3.740375 1.346167 12 C 4.091080 3.025123 5.796071 2.419834 1.445020 13 C 4.033598 2.886481 4.877462 1.401764 2.486850 14 C 2.846988 2.997403 5.891897 2.439375 3.844590 15 C 3.720760 3.815930 5.637321 2.943138 5.041754 16 C 1.735407 4.208442 7.182822 2.951199 4.266642 17 C 1.718990 6.302387 9.547686 5.001551 5.918767 18 C 2.540570 6.318656 8.806857 4.098727 5.320656 19 C 8.194534 11.539039 12.278628 7.984307 9.099786 20 C 3.987165 7.602920 9.506897 4.770058 6.011971 21 C 4.706513 8.671252 10.841273 6.078087 6.976977 22 C 6.080501 9.897178 11.638512 6.961476 7.877787 23 C 6.763051 10.175584 11.234972 6.767897 7.932900 24 C 6.292316 9.286384 9.952341 5.622218 7.096491 25 C 4.975353 7.971258 9.017541 4.492376 6.088269 26 C 5.258658 2.375875 3.621107 2.354234 2.988156 27 C 6.427525 3.624456 2.346125 2.639969 3.601033 28 C 7.596618 4.077689 1.341830 4.024504 4.605667 29 C 7.833893 3.615439 2.349016 4.937366 5.084699 30 C 6.909985 2.342862 3.606158 4.790530 4.668717 31 C 5.585986 1.356200 4.063618 3.680688 3.659330 32 H 8.025391 6.927768 6.686686 4.764172 3.122750 33 H 6.785245 3.404751 4.804419 4.206744 2.134914 34 H 4.161064 4.787434 5.732181 0.972176 3.181398 35 H 2.842406 2.270570 6.225282 3.355507 4.123206 36 H 2.456182 7.211538 10.626193 6.064399 6.843762 37 H 4.434238 8.667483 11.355531 6.574600 7.217614 38 H 6.781106 10.749906 12.675650 7.977842 8.713998 39 H 7.115237 9.737426 9.805699 5.812516 7.433370 40 H 4.912373 7.368102 8.028396 3.655965 5.614749 41 H 6.574011 4.512184 2.589272 2.239629 3.708445 42 H 8.868407 4.502381 2.591683 5.980154 6.046535 43 H 7.344840 2.553841 4.505049 5.759924 5.404857 44 H 4.135992 2.330055 6.124266 3.358674 2.077349 45 H 3.526345 3.860546 6.737916 2.721066 2.040456 46 H 4.215346 4.656363 5.524557 2.599165 5.152846 47 H 3.474315 4.393205 6.614902 3.929805 5.952891 48 H 4.613651 3.486178 4.917092 3.333225 5.240385 6 7 8 9 10 6 N 0.000000 7 N 2.262657 0.000000 8 N 4.436399 6.398694 0.000000 9 N 9.100609 11.175294 7.627116 0.000000 10 C 1.319704 1.359452 5.716817 9.863321 0.000000 11 C 2.204623 1.319006 5.631352 11.256437 2.085750 12 C 2.431241 3.600222 3.344681 9.973138 3.468416 13 C 3.306419 4.366691 2.962392 9.985034 4.271118 14 C 4.622097 5.864311 2.476474 10.042606 5.717521 15 C 5.742203 6.868006 3.183300 10.375405 6.750395 16 C 4.726314 6.417842 1.301860 8.886860 5.984821 17 C 6.033361 8.042682 2.304951 7.760763 7.351862 18 C 5.232315 7.346829 1.379419 6.863848 6.534493 19 C 8.173189 10.307321 6.484828 1.159362 9.022199 20 C 5.595464 7.824904 2.463133 5.389175 6.814857 21 C 6.471311 8.729002 3.725677 4.831367 7.653043 22 C 7.183434 9.437237 4.870685 3.508381 8.254292 23 C 7.121622 9.322935 5.081259 2.595472 8.092741 24 C 6.330685 8.476836 4.247759 3.511512 7.297995 25 C 5.517718 7.688995 2.868505 4.834459 6.619152 26 C 4.024383 4.287763 4.429071 11.333600 4.617028 27 C 4.372405 4.324646 5.201027 11.518625 4.693252 28 C 5.442112 4.869094 6.552397 12.836471 5.519232 29 C 6.135305 5.351641 7.218074 13.914508 6.206422 30 C 5.893390 5.317968 6.687381 13.771127 6.148758 31 C 4.906146 4.807208 5.354906 12.545051 5.404267 32 H 2.098219 2.150224 6.342830 9.563943 1.080498 33 H 3.232644 2.146598 6.114357 12.199484 3.145694 34 H 3.202252 4.927421 1.966893 8.146709 4.305296 35 H 5.104489 6.116472 3.317560 10.935894 6.145191 36 H 6.901474 8.940375 3.346967 7.715107 8.209371 37 H 6.827133 9.047683 4.063647 5.635262 8.038077 38 H 7.997859 10.238069 5.828311 3.487421 9.038966 39 H 6.603241 8.625898 4.888792 3.493178 7.444453 40 H 5.139199 7.188449 2.523416 5.649303 6.209666 41 H 4.155166 4.372785 4.953583 10.722171 4.479232 42 H 7.073306 6.061162 8.293250 14.918882 7.018062 43 H 6.690784 6.008261 7.443072 14.676110 6.926411 44 H 3.255765 3.979217 4.044580 10.890392 4.123819 45 H 2.502205 4.191048 2.731104 9.126995 3.740136 46 H 5.628988 6.876351 3.004121 9.653272 6.615528 47 H 6.645664 7.868819 3.484487 10.566645 7.719445 48 H 6.080985 6.860925 4.186658 11.334671 6.941973 11 12 13 14 15 11 C 0.000000 12 C 2.525478 0.000000 13 C 3.335006 1.553706 0.000000 14 C 4.762277 2.551299 1.564323 0.000000 15 C 5.832485 3.921659 2.558886 1.535390 0.000000 16 C 5.436247 2.965976 2.521955 1.506185 2.487804 17 C 7.210578 4.769597 4.812028 3.916858 4.686973 18 C 6.649068 4.352097 4.261488 3.669977 4.361548 19 C 10.301087 8.900631 8.905015 8.914987 9.277668 20 C 7.345745 5.317600 5.269161 4.933197 5.495954 21 C 8.312823 6.334602 6.497578 6.138758 6.788588 22 C 9.181338 7.409202 7.562028 7.335807 7.902914 23 C 9.185225 7.609054 7.601117 7.532381 7.942877 24 C 8.317136 6.786422 6.583870 6.592423 6.877410 25 C 7.354732 5.599133 5.334653 5.232519 5.566746 26 C 3.216404 2.511386 1.526218 2.538031 3.006589 27 C 3.576403 3.563386 2.531938 3.630160 3.686239 28 C 4.216788 4.698313 3.806015 4.781112 4.692886 29 C 4.543040 5.059325 4.349491 5.134537 5.135757 30 C 4.259477 4.380711 3.848681 4.428372 4.669264 31 C 3.604054 3.107304 2.563108 3.124881 3.632346 32 H 3.128637 4.454076 5.201095 6.624733 7.603786 33 H 1.080628 2.860858 3.519017 4.817701 5.829371 34 H 4.300641 2.633982 1.925159 2.514955 3.107356 35 H 4.893979 2.756396 2.167183 1.092587 2.155761 36 H 8.136303 5.727885 5.871041 4.953767 5.687139 37 H 8.550569 6.477636 6.781813 6.302604 7.069171 38 H 10.009189 8.260650 8.517934 8.265970 8.884844 39 H 8.570291 7.253217 6.931504 7.069083 7.214421 40 H 6.820969 5.133770 4.631603 4.609473 4.785524 41 H 3.857767 3.799313 2.721940 3.871919 3.835877 42 H 5.366686 6.103506 5.432287 6.186896 6.105093 43 H 4.927986 5.063811 4.697649 5.102178 5.382872 44 H 2.751321 1.090908 2.188848 2.817138 4.234475 45 H 3.312699 1.090597 2.180965 2.755743 4.191804 46 H 5.994854 4.213052 2.775168 2.167296 1.091782 47 H 6.796018 4.718873 3.511438 2.173524 1.092622 48 H 5.799507 4.243909 2.822703 2.173367 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226357 1.365918 0.000000 19 C 7.736841 6.615133 5.704498 0.000000 20 C 3.596094 2.537547 1.474784 4.229819 0.000000 21 C 4.716983 3.036157 2.503734 3.720623 1.399608 22 C 5.972838 4.412448 3.775677 2.454058 2.420638 23 C 6.317496 5.203863 4.268401 1.436112 2.793709 24 C 5.537297 4.937737 3.764175 2.455440 2.420121 25 C 4.154437 3.755290 2.486281 3.722414 1.399149 26 C 3.866675 6.242916 5.754612 10.281871 6.760421 27 C 4.885349 7.247012 6.567714 10.532025 7.382990 28 C 6.141404 8.539983 7.921652 11.870545 8.764963 29 C 6.585701 8.989314 8.557552 12.909096 9.551788 30 C 5.872045 8.206599 7.956235 12.714877 9.086098 31 C 4.524495 6.840095 6.597498 11.467980 7.751233 32 H 6.774322 7.957708 7.052850 8.817666 7.121545 33 H 5.701619 7.617388 7.188161 11.214125 8.035785 34 H 2.487013 4.230320 3.210583 7.090544 3.800839 35 H 2.119611 4.263453 4.327913 9.794804 5.699093 36 H 3.490982 1.079653 2.207276 6.609286 2.937690 37 H 4.822167 2.755127 2.728319 4.586160 2.159832 38 H 6.860849 5.079852 4.649971 2.672729 3.404133 39 H 6.179320 5.874440 4.633328 2.675160 3.403464 40 H 3.774518 4.019720 2.684006 4.596738 2.149225 41 H 4.908740 7.154292 6.300263 9.778668 6.928934 42 H 7.651482 10.057443 9.635875 13.929275 10.624318 43 H 6.513410 8.760539 8.651409 13.601913 9.856104 44 H 3.365036 5.100406 4.957081 9.801778 6.065950 45 H 2.568556 3.917544 3.500412 8.041232 4.420251 46 H 2.772313 4.813610 4.207761 8.592677 5.106737 47 H 2.698892 4.504164 4.415845 9.460040 5.607622 48 H 3.440132 5.718180 5.414467 10.252852 6.540394 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408035 1.399149 0.000000 24 C 2.786657 2.423846 1.398576 0.000000 25 C 2.412633 2.787745 2.408693 1.386188 0.000000 26 C 8.013362 9.053801 9.017337 7.926480 6.721237 27 C 8.694415 9.601395 9.366828 8.164198 7.084835 28 C 10.077645 10.985380 10.729219 9.507061 8.451228 29 C 10.826248 11.833634 11.704978 10.538738 9.401626 30 C 10.295089 11.402358 11.435734 10.363414 9.137671 31 C 8.937005 10.068105 10.160350 9.137768 7.880341 32 H 7.866796 8.298238 8.033149 7.295396 6.809874 33 H 9.035226 9.989441 10.047203 9.157316 8.112724 34 H 5.114244 5.997707 5.838477 4.730190 3.554087 35 H 6.792648 8.061682 8.388935 7.537085 6.164091 36 H 2.942377 4.260623 5.270325 5.276473 4.277087 37 H 1.084685 2.134247 3.386450 3.871064 3.400021 38 H 2.148064 1.083980 2.155238 3.405046 3.871687 39 H 3.870666 3.405178 2.154724 1.084022 2.148194 40 H 3.393452 3.871324 3.392275 2.143901 1.083596 41 H 8.259275 9.051387 8.684758 7.429585 6.451891 42 H 11.904668 12.901139 12.744989 11.559386 10.443821 43 H 11.017459 12.176881 12.294159 11.268654 10.010301 44 H 7.000740 8.155141 8.480670 7.728976 6.503519 45 H 5.336057 6.428460 6.731796 6.032367 4.856159 46 H 6.466340 7.451929 7.321381 6.159015 4.928300 47 H 6.815139 7.969840 8.109972 7.133833 5.818968 48 H 7.846048 8.947738 8.940614 7.825874 6.543808 26 27 28 29 30 26 C 0.000000 27 C 1.393488 0.000000 28 C 2.406102 1.385615 0.000000 29 C 2.823775 2.428194 1.385288 0.000000 30 C 2.442394 2.786112 2.382128 1.390363 0.000000 31 C 1.394687 2.379190 2.721813 2.393473 1.384085 32 H 5.593565 5.534312 6.330451 7.105627 7.152912 33 H 3.019673 3.469772 3.844940 3.858193 3.447549 34 H 3.197825 3.606691 4.991599 5.875729 5.636248 35 H 2.754200 4.036357 4.995241 5.050281 4.094299 36 H 7.296009 8.321790 9.609470 10.027832 9.200284 37 H 8.305133 9.126379 10.494399 11.127946 10.472617 38 H 10.023864 10.615951 12.000481 12.818286 12.341341 39 H 8.158725 8.213046 9.504098 10.629076 10.594744 40 H 5.918477 6.167940 7.513062 8.512813 8.339824 41 H 2.144861 1.081635 2.146943 3.403007 3.867639 42 H 3.906731 3.403309 2.146099 1.083175 2.163146 43 H 3.409244 3.869084 3.379069 2.163224 1.083493 44 H 2.740172 3.975928 4.908996 4.966055 4.040702 45 H 3.460744 4.470271 5.690243 6.117329 5.424897 46 H 3.333126 3.681610 4.778844 5.485928 5.257672 47 H 4.013784 4.746882 5.674744 6.000391 5.437262 48 H 2.671110 3.207209 3.963446 4.282193 3.889727 31 32 33 34 35 31 C 0.000000 32 H 6.445970 0.000000 33 H 2.996472 4.159743 0.000000 34 H 4.437081 4.940101 4.869651 0.000000 35 H 2.818420 7.125866 4.747585 3.513626 0.000000 36 H 7.836566 8.765848 8.550820 5.268990 5.208854 37 H 9.093333 8.318115 9.210295 5.642267 6.802863 38 H 10.992982 9.038665 10.823650 7.017078 8.929211 39 H 9.444369 7.352947 9.432905 5.014593 8.076462 40 H 7.139739 6.469036 7.534828 2.781620 5.624257 41 H 3.366512 5.177294 4.032718 3.162764 4.519496 42 H 3.386875 7.870656 4.620331 6.928477 6.058404 43 H 2.134827 7.948969 3.989440 6.558166 4.566279 44 H 2.807701 5.157433 2.724716 3.622875 2.577272 45 H 4.108377 4.585947 3.808707 2.526631 3.065579 46 H 4.263963 7.361880 6.146191 2.675872 3.060784 47 H 4.441057 8.569680 6.762558 3.924965 2.517556 48 H 3.087183 7.838062 5.632161 3.766627 2.474336 36 37 38 39 40 36 H 0.000000 37 H 2.338875 0.000000 38 H 4.728187 2.460336 0.000000 39 H 6.286967 4.955024 4.298850 0.000000 40 H 4.741867 4.295198 4.955274 2.475050 0.000000 41 H 8.229998 8.803041 10.088215 7.375894 5.490561 42 H 11.091962 12.211098 13.890101 11.609477 9.535482 43 H 9.704574 11.110734 13.083771 11.552823 9.254425 44 H 5.991081 6.998456 8.950774 8.256150 6.085137 45 H 4.823779 5.433871 7.239680 6.611021 4.565612 46 H 5.825018 6.905035 8.480430 6.379242 4.037601 47 H 5.396645 7.009027 8.906251 7.543297 5.144477 48 H 6.716201 8.127374 9.939378 8.087624 5.699726 41 42 43 44 45 41 H 0.000000 42 H 4.287097 0.000000 43 H 4.950677 2.521469 0.000000 44 H 4.457417 5.962398 4.521276 0.000000 45 H 4.539009 7.172128 6.078926 1.773599 0.000000 46 H 3.520104 6.447521 6.092788 4.761681 4.400357 47 H 4.914657 6.921837 6.018925 4.921195 4.846935 48 H 3.562877 5.185039 4.589703 4.430077 4.751036 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329265 0.0729442 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5983545734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5559044631 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000014 -0.000035 0.000043 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000196 0.000001911 0.000001612 2 9 0.000000388 0.000001240 0.000001779 3 9 0.000001199 0.000000585 -0.000000615 4 8 -0.000000434 -0.000000063 0.000000447 5 7 0.000004003 0.000001626 0.000002987 6 7 0.000001121 -0.000001327 -0.000000256 7 7 0.000004363 0.000002271 0.000001088 8 7 -0.000004987 0.000003612 -0.000003675 9 7 -0.000002721 -0.000002229 -0.000002884 10 6 -0.000001602 -0.000002910 0.000000833 11 6 -0.000002908 -0.000003106 0.000002782 12 6 0.000000332 -0.000004438 -0.000001964 13 6 -0.000001283 -0.000000769 -0.000000950 14 6 0.000000743 0.000002288 0.000000978 15 6 0.000002721 0.000000774 0.000001017 16 6 0.000009062 -0.000004825 0.000001510 17 6 -0.000000575 -0.000002222 -0.000002955 18 6 0.000002855 -0.000000454 -0.000000276 19 6 0.000008927 -0.000003480 0.000005545 20 6 0.000001797 -0.000001988 -0.000000713 21 6 0.000000242 -0.000002344 -0.000005738 22 6 -0.000003364 0.000000656 0.000001062 23 6 -0.000003777 -0.000000623 -0.000002966 24 6 -0.000001174 -0.000000942 -0.000006397 25 6 -0.000003684 0.000002986 0.000001058 26 6 -0.000004313 0.000001033 0.000001891 27 6 0.000001949 0.000001003 -0.000000923 28 6 -0.000001854 0.000001412 0.000001347 29 6 0.000000849 0.000001060 0.000000563 30 6 0.000000933 0.000001347 0.000001386 31 6 0.000001424 -0.000000335 -0.000000057 32 1 -0.000002611 0.000000408 -0.000000694 33 1 0.000000009 0.000001398 -0.000000778 34 1 -0.000000735 0.000000206 -0.000000406 35 1 -0.000000561 0.000000933 0.000000355 36 1 -0.000002690 0.000000057 0.000002789 37 1 0.000000448 -0.000000197 0.000001046 38 1 0.000000796 -0.000001527 0.000000329 39 1 -0.000000504 -0.000001443 -0.000000203 40 1 -0.000000139 -0.000000779 0.000001621 41 1 -0.000000745 0.000000751 -0.000001085 42 1 -0.000000472 0.000000875 0.000000104 43 1 0.000000188 0.000001297 0.000000791 44 1 -0.000002123 0.000002519 -0.000000232 45 1 0.000001939 0.000000628 0.000000246 46 1 -0.000001800 0.000001547 -0.000000133 47 1 -0.000001321 0.000000231 -0.000000145 48 1 -0.000000104 0.000001347 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009062 RMS 0.000002263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008266 RMS 0.000001322 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= 1.25D-09 DEPred=-3.82D-11 R=-3.27D+01 Trust test=-3.27D+01 RLast= 4.46D-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 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00073 0.00174 0.00213 0.00354 0.00391 Eigenvalues --- 0.00669 0.00712 0.00791 0.00990 0.01261 Eigenvalues --- 0.01414 0.01703 0.01800 0.01852 0.01874 Eigenvalues --- 0.01965 0.02022 0.02038 0.02108 0.02137 Eigenvalues --- 0.02164 0.02207 0.02215 0.02259 0.02283 Eigenvalues --- 0.02352 0.02404 0.02482 0.02611 0.02671 Eigenvalues --- 0.02933 0.03265 0.03615 0.04107 0.04417 Eigenvalues --- 0.04667 0.04762 0.04972 0.05331 0.05446 Eigenvalues --- 0.05559 0.05735 0.05998 0.06473 0.06581 Eigenvalues --- 0.07050 0.07810 0.08193 0.08802 0.10199 Eigenvalues --- 0.12019 0.12294 0.13112 0.13776 0.14259 Eigenvalues --- 0.14635 0.14859 0.15113 0.15382 0.15678 Eigenvalues --- 0.15741 0.15788 0.15980 0.16007 0.16225 Eigenvalues --- 0.16745 0.16923 0.17451 0.18815 0.19540 Eigenvalues --- 0.19912 0.20723 0.21052 0.21710 0.22035 Eigenvalues --- 0.22373 0.22615 0.22897 0.23191 0.23664 Eigenvalues --- 0.24230 0.24697 0.25422 0.25939 0.26687 Eigenvalues --- 0.27158 0.28019 0.28255 0.29776 0.30771 Eigenvalues --- 0.31106 0.31888 0.33097 0.33254 0.33824 Eigenvalues --- 0.34086 0.34473 0.34619 0.34655 0.34794 Eigenvalues --- 0.35333 0.35392 0.35519 0.35577 0.35710 Eigenvalues --- 0.35996 0.36188 0.36267 0.36396 0.36764 Eigenvalues --- 0.37066 0.37350 0.38350 0.39543 0.39950 Eigenvalues --- 0.40904 0.41665 0.42652 0.43619 0.43991 Eigenvalues --- 0.44916 0.45638 0.46308 0.47073 0.47332 Eigenvalues --- 0.47722 0.48185 0.48351 0.49291 0.50314 Eigenvalues --- 0.50682 0.52346 0.53231 0.55506 0.58330 Eigenvalues --- 0.61117 0.63819 1.26900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 174 173 172 171 170 RFO step: Lambda=-8.84645450D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01651 0.19109 0.41418 0.36336 0.01486 Iteration 1 RMS(Cart)= 0.00010571 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 3.27944 0.00000 0.00001 0.00000 0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55465 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54389 0.00000 -0.00001 0.00000 -0.00001 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46016 -0.00001 -0.00001 0.00000 -0.00001 2.46015 R14 2.60672 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93608 0.00000 -0.00001 0.00000 -0.00001 2.93606 R19 2.06152 0.00000 0.00001 0.00000 0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90147 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78694 0.00000 -0.00001 0.00000 -0.00001 2.78693 R32 2.71386 0.00001 0.00002 0.00000 0.00002 2.71388 R33 2.64488 0.00000 -0.00001 0.00000 -0.00001 2.64487 R34 2.64401 -0.00001 -0.00001 0.00000 -0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00001 0.00000 0.00001 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 -0.00001 0.00000 -0.00001 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00001 2.63332 R44 2.63558 0.00000 -0.00001 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00001 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 -0.00001 1.78636 A7 1.78504 0.00000 -0.00001 0.00000 -0.00001 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00001 0.00000 0.00001 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 -0.00001 0.00000 -0.00001 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00001 0.00000 0.00001 2.14404 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95483 0.00000 0.00001 0.00000 0.00002 1.95484 A16 1.90603 0.00000 0.00000 0.00000 -0.00001 1.90602 A17 1.85573 0.00000 -0.00002 0.00000 -0.00002 1.85571 A18 1.92853 0.00000 0.00001 0.00000 0.00001 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92923 0.00000 0.00000 0.00000 -0.00001 1.92922 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94220 0.00000 -0.00001 0.00000 0.00000 1.94219 A28 1.92729 0.00000 -0.00001 0.00000 -0.00001 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90361 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14172 0.00000 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0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 -0.00001 0.00000 -0.00001 2.09273 A62 2.10034 0.00000 0.00001 0.00000 0.00001 2.10035 A63 2.10585 0.00000 0.00000 0.00000 0.00001 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09384 0.00000 -0.00001 0.00000 -0.00001 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10242 0.00000 -0.00001 0.00000 -0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 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-3.14106 D50 2.03794 0.00000 0.00003 -0.00001 0.00002 2.03796 D51 -1.06745 0.00000 0.00004 -0.00001 0.00003 -1.06741 D52 -2.13564 0.00000 0.00002 -0.00001 0.00002 -2.13562 D53 1.04216 0.00000 0.00003 -0.00001 0.00003 1.04219 D54 1.00212 0.00000 0.00008 0.00000 0.00008 1.00220 D55 3.10017 0.00000 0.00008 0.00000 0.00008 3.10025 D56 -1.08989 0.00000 0.00008 0.00000 0.00008 -1.08982 D57 -1.13650 0.00000 0.00009 0.00000 0.00008 -1.13642 D58 0.96155 0.00000 0.00009 0.00000 0.00008 0.96163 D59 3.05467 0.00000 0.00009 0.00000 0.00008 3.05475 D60 3.07968 0.00000 0.00008 0.00000 0.00008 3.07976 D61 -1.10545 0.00000 0.00008 0.00000 0.00008 -1.10537 D62 0.98767 0.00000 0.00008 0.00000 0.00008 0.98775 D63 2.36339 0.00000 -0.00010 0.00003 -0.00007 2.36332 D64 -0.79126 0.00000 -0.00004 0.00002 -0.00002 -0.79129 D65 -1.77236 0.00000 -0.00011 0.00003 -0.00008 -1.77243 D66 1.35618 0.00000 -0.00005 0.00002 -0.00003 1.35615 D67 0.30352 0.00000 -0.00010 0.00003 -0.00007 0.30345 D68 -2.85113 0.00000 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3.13869 D87 -3.11394 0.00000 0.00001 0.00000 0.00001 -3.11393 D88 0.01747 0.00000 0.00001 0.00000 0.00001 0.01748 D89 3.14009 0.00000 0.00002 0.00000 0.00002 3.14011 D90 0.00200 0.00000 0.00002 0.00000 0.00002 0.00202 D91 0.00863 0.00000 0.00002 0.00000 0.00002 0.00865 D92 -3.12946 0.00000 0.00002 0.00000 0.00002 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00013 0.00000 -0.00002 0.00000 -0.00002 -0.00015 D98 -3.13652 0.00000 -0.00001 0.00000 -0.00001 -3.13653 D99 3.13921 0.00000 -0.00002 0.00000 -0.00002 3.13919 D100 0.00281 0.00000 -0.00001 0.00000 -0.00001 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02492 0.00000 0.00001 0.00000 0.00002 0.02493 D103 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00001 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13263 0.00000 0.00001 0.00000 0.00001 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00001 -0.00183 D109 3.14067 0.00000 0.00001 0.00000 0.00001 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13052 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14120 0.00000 0.00001 0.00000 0.00000 -3.14120 D114 -0.00110 0.00000 0.00002 0.00000 0.00001 -0.00109 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13864 0.00000 0.00002 0.00000 0.00002 3.13865 D117 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D118 3.14133 0.00000 0.00000 0.00000 -0.00001 3.14133 D119 -3.13973 0.00000 -0.00002 0.00000 -0.00002 -3.13975 D120 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00000 0.00133 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000510 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-1.318855D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925139 6.666746 2 9 0 -2.032097 10.800156 2.837377 3 9 0 2.387637 9.510146 -0.021464 4 8 0 1.075913 8.398688 4.442604 5 7 0 1.120336 11.153812 5.092951 6 7 0 2.125793 10.890930 5.957517 7 7 0 2.739748 12.499682 4.489657 8 7 0 -0.505156 7.357807 6.483473 9 7 0 3.779310 4.284809 11.994650 10 6 0 3.068379 11.722546 5.555570 11 6 0 1.508226 12.107761 4.225956 12 6 0 -0.107250 10.392676 5.135208 13 6 0 -0.066057 9.168018 4.179963 14 6 0 -1.360498 8.308933 4.362932 15 6 0 -1.357690 7.090949 3.428093 16 6 0 -1.491114 7.853080 5.792523 17 6 0 -2.205367 7.240683 8.035368 18 6 0 -0.886388 7.012504 7.763406 19 6 0 2.993015 4.750031 11.280909 20 6 0 0.113072 6.438019 8.683200 21 6 0 -0.104033 6.415763 10.065684 22 6 0 0.834630 5.860883 10.920555 23 6 0 2.016613 5.324478 10.398243 24 6 0 2.249153 5.351235 9.019391 25 6 0 1.301622 5.904923 8.172558 26 6 0 0.048612 9.657474 2.738917 27 6 0 1.174549 9.344560 1.979861 28 6 0 1.292224 9.826373 0.686055 29 6 0 0.322369 10.622774 0.099414 30 6 0 -0.806480 10.941935 0.845702 31 6 0 -0.921988 10.458229 2.137359 32 1 0 4.026186 11.775192 6.052864 33 1 0 0.868676 12.478504 3.437738 34 1 0 0.945599 7.984816 5.312577 35 1 0 -2.220457 8.939515 4.125050 36 1 0 -2.753220 7.027883 8.941037 37 1 0 -1.004630 6.851795 10.484426 38 1 0 0.662286 5.848875 11.990680 39 1 0 3.167270 4.937627 8.618028 40 1 0 1.476131 5.923226 7.103265 41 1 0 1.956076 8.733259 2.410510 42 1 0 0.450899 10.982995 -0.913990 43 1 0 -1.596993 11.561113 0.438682 44 1 0 -0.943540 11.046101 4.882733 45 1 0 -0.223648 10.055655 6.165872 46 1 0 -0.469861 6.482157 3.610067 47 1 0 -2.246604 6.478279 3.596303 48 1 0 -1.352107 7.411020 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883084 0.000000 3 F 8.726246 5.419515 0.000000 4 O 4.657317 4.243057 4.783708 0.000000 5 N 5.457452 3.892367 5.519504 2.831189 0.000000 6 N 5.954413 5.199188 6.141932 3.099755 1.351859 7 N 7.647163 5.328125 5.423239 4.425914 2.190393 8 N 2.553920 5.241691 7.437406 2.783587 4.357228 9 N 9.351041 12.652187 13.176793 9.014752 10.093899 10 C 7.234703 5.852711 6.038330 4.031954 2.081429 11 C 6.608511 4.021426 5.055843 3.740462 1.346163 12 C 4.090967 3.025079 5.796084 2.419827 1.445020 13 C 4.033556 2.886473 4.877463 1.401765 2.486856 14 C 2.846978 2.997425 5.891889 2.439366 3.844581 15 C 3.720796 3.816018 5.637325 2.943100 5.041748 16 C 1.735412 4.208421 7.182828 2.951203 4.266603 17 C 1.718988 6.302299 9.547706 5.001573 5.918674 18 C 2.540568 6.318601 8.806909 4.098763 5.320592 19 C 8.194539 11.539021 12.278795 7.984384 9.099789 20 C 3.987158 7.602870 9.506986 4.770109 6.011920 21 C 4.706508 8.671145 10.841318 6.078100 6.976838 22 C 6.080498 9.897086 11.638588 6.961503 7.877671 23 C 6.763045 10.175549 11.235112 6.767962 7.932879 24 C 6.292301 9.286395 9.952526 5.622316 7.096553 25 C 4.975337 7.971269 9.017707 4.492478 6.088323 26 C 5.258606 2.375871 3.621111 2.354239 2.988159 27 C 6.427497 3.624455 2.346125 2.639982 3.601063 28 C 7.596581 4.077689 1.341832 4.024517 4.605688 29 C 7.833837 3.615441 2.349018 4.937376 5.084698 30 C 6.909911 2.342864 3.606159 4.790534 4.668687 31 C 5.585911 1.356201 4.063619 3.680690 3.659296 32 H 8.025318 6.927686 6.686758 4.764224 3.122741 33 H 6.785095 3.404669 4.804630 4.206852 2.134917 34 H 4.161077 4.787424 5.732198 0.972175 3.181399 35 H 2.842373 2.270588 6.225249 3.355502 4.123208 36 H 2.456182 7.211430 10.626216 6.064426 6.843646 37 H 4.434245 8.667329 11.355528 6.574583 7.217398 38 H 6.781111 10.749783 12.675699 7.977850 8.713830 39 H 7.115221 9.737483 9.805945 5.812648 7.433509 40 H 4.912355 7.368169 8.028611 3.656118 5.614889 41 H 6.574005 4.512184 2.589265 2.239650 3.708508 42 H 8.868347 4.502383 2.591687 5.980166 6.046541 43 H 7.344753 2.553842 4.505050 5.759926 5.404811 44 H 4.135821 2.330005 6.124300 3.358676 2.077349 45 H 3.526251 3.860524 6.737916 2.721039 2.040441 46 H 4.215339 4.656474 5.524675 2.599159 5.152867 47 H 3.474400 4.393246 6.614880 3.929798 5.952886 48 H 4.613704 3.486318 4.917013 3.333119 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436382 6.398717 0.000000 9 N 9.100656 11.175408 7.627126 0.000000 10 C 1.319702 1.359451 5.716827 9.863423 0.000000 11 C 2.204624 1.319010 5.631354 11.256509 2.085747 12 C 2.431241 3.600223 3.344634 9.973131 3.468412 13 C 3.306407 4.366742 2.962403 9.985085 4.271135 14 C 4.622082 5.864337 2.476478 10.042626 5.717526 15 C 5.742168 6.868064 3.183295 10.375408 6.750403 16 C 4.726286 6.417831 1.301853 8.886862 5.984805 17 C 6.033301 8.042592 2.304955 7.760765 7.351795 18 C 5.232271 7.346796 1.379421 6.863854 6.534464 19 C 8.173202 10.307393 6.484836 1.159361 9.022259 20 C 5.595429 7.824895 2.463132 5.389185 6.814847 21 C 6.471190 8.728874 3.725666 4.831380 7.652927 22 C 7.183330 9.437138 4.870679 3.508394 8.254199 23 C 7.121612 9.322975 5.081257 2.595483 8.092773 24 C 6.330760 8.476996 4.247756 3.511525 7.298137 25 C 5.517783 7.689135 2.868506 4.834470 6.619274 26 C 4.024361 4.287826 4.429089 11.333677 4.617039 27 C 4.372399 4.324779 5.201069 11.518761 4.693304 28 C 5.442097 4.869219 6.552438 12.836621 5.519273 29 C 6.135276 5.351704 7.218103 13.914628 6.206424 30 C 5.893342 5.317962 6.687394 13.771196 6.148719 31 C 4.906099 4.807198 5.354911 12.545099 5.404230 32 H 2.098214 2.150215 6.342853 9.564079 1.080494 33 H 3.232649 2.146600 6.114365 12.199556 3.145692 34 H 3.202234 4.927492 1.966934 8.146783 4.305330 35 H 5.104493 6.116483 3.317562 10.935909 6.145197 36 H 6.901398 8.940249 3.346978 7.715112 8.209279 37 H 6.826937 9.047443 4.063637 5.635271 8.037863 38 H 7.997703 10.237892 5.828305 3.487429 9.038802 39 H 6.603394 8.626175 4.888794 3.493185 7.444700 40 H 5.139347 7.188703 2.523423 5.649309 6.209890 41 H 4.155191 4.372978 4.953641 10.722343 4.479337 42 H 7.073284 6.061235 8.293280 14.919015 7.018073 43 H 6.690726 6.008213 7.443076 14.676158 6.926348 44 H 3.255771 3.979198 4.044511 10.890352 4.123807 45 H 2.502193 4.191023 2.731026 9.126938 3.740111 46 H 5.628963 6.876473 3.004075 9.653239 6.615573 47 H 6.645651 7.868868 3.484531 10.566702 7.719463 48 H 6.080907 6.860950 4.186640 11.334646 6.941934 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335051 1.553698 0.000000 14 C 4.762293 2.551279 1.564316 0.000000 15 C 5.832535 3.921638 2.558875 1.535388 0.000000 16 C 5.436219 2.965921 2.521944 1.506185 2.487805 17 C 7.210467 4.769495 4.812008 3.916855 4.686999 18 C 6.649012 4.352015 4.261484 3.669977 4.361561 19 C 10.301124 8.900603 8.905053 8.915003 9.277675 20 C 7.345710 5.317528 5.269168 4.933199 5.495963 21 C 8.312680 6.334465 6.497544 6.138745 6.788604 22 C 9.181224 7.409084 7.562008 7.335800 7.902931 23 C 9.185233 7.609005 7.601139 7.532386 7.942879 24 C 8.317249 6.786431 6.583927 6.592433 6.877393 25 C 7.354831 5.599137 5.334711 5.232532 5.566735 26 C 3.216468 2.511379 1.526214 2.538027 3.006610 27 C 3.576529 3.563393 2.531939 3.630154 3.686241 28 C 4.216905 4.698317 3.806015 4.781107 4.692905 29 C 4.543104 5.059322 4.349490 5.134538 5.135805 30 C 4.259476 4.380693 3.848676 4.428380 4.669334 31 C 3.604045 3.107281 2.563102 3.124890 3.632411 32 H 3.128629 4.454070 5.201112 6.624741 7.603794 33 H 1.080630 2.860860 3.519083 4.817731 5.829456 34 H 4.300694 2.633959 1.925157 2.514948 3.107317 35 H 4.893980 2.756400 2.167180 1.092589 2.155763 36 H 8.136157 5.727767 5.871018 4.953767 5.687182 37 H 8.550325 6.477442 6.781745 6.302585 7.069206 38 H 10.009006 8.260497 8.517893 8.265960 8.884872 39 H 8.570504 7.253280 6.931597 7.069104 7.214394 40 H 6.821173 5.133841 4.631708 4.609500 4.785499 41 H 3.857938 3.799337 2.721948 3.871908 3.835845 42 H 5.366758 6.103508 5.432287 6.186895 6.105138 43 H 4.927946 5.063786 4.697642 5.102189 5.382955 44 H 2.751296 1.090912 2.188849 2.817115 4.234469 45 H 3.312672 1.090596 2.180956 2.755733 4.191774 46 H 5.994962 4.213039 2.775192 2.167291 1.091779 47 H 6.796048 4.718852 3.511430 2.173522 1.092624 48 H 5.799537 4.243879 2.822654 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365919 0.000000 19 C 7.736842 6.615139 5.704505 0.000000 20 C 3.596085 2.537542 1.474780 4.229831 0.000000 21 C 4.716968 3.036163 2.503730 3.720637 1.399604 22 C 5.972827 4.412453 3.775676 2.454072 2.420638 23 C 6.317487 5.203858 4.268397 1.436123 2.793710 24 C 5.537284 4.937719 3.764164 2.455451 2.420117 25 C 4.154426 3.755270 2.486268 3.722424 1.399142 26 C 3.866666 6.242892 5.754614 10.281933 6.760440 27 C 4.885352 7.247020 6.567750 10.532142 7.383053 28 C 6.141406 8.539985 7.921686 11.870673 8.765026 29 C 6.585697 8.989291 8.557565 12.909194 9.551825 30 C 5.872035 8.206550 7.956221 12.714928 9.086101 31 C 4.524481 6.840042 6.597476 11.468012 7.751225 32 H 6.774315 7.957660 7.052839 8.817755 7.121556 33 H 5.701594 7.617264 7.188102 11.214163 8.035750 34 H 2.487022 4.230357 3.210628 7.090609 3.800893 35 H 2.119610 4.263431 4.327903 9.794814 5.699085 36 H 3.490989 1.079658 2.207286 6.609299 2.937694 37 H 4.822156 2.755156 2.728325 4.586171 2.159833 38 H 6.860840 5.079868 4.649975 2.672739 3.404137 39 H 6.179311 5.874419 4.633318 2.675163 3.403462 40 H 3.774510 4.019694 2.683991 4.596742 2.149218 41 H 4.908753 7.154329 6.300325 9.778821 6.929029 42 H 7.651477 10.057418 9.635888 13.929385 10.624359 43 H 6.513396 8.760472 8.651380 13.601944 9.856089 44 H 3.364957 5.100247 4.956960 9.801716 6.065839 45 H 2.568501 3.917435 3.500301 8.041155 4.420138 46 H 2.772274 4.813589 4.207730 8.592648 5.106706 47 H 2.698931 4.504250 4.415918 9.460107 5.607692 48 H 3.440136 5.718213 5.414472 10.252831 6.540388 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786653 2.423848 1.398579 0.000000 25 C 2.412624 2.787743 2.408693 1.386187 0.000000 26 C 8.013334 9.053792 9.017381 7.926565 6.721319 27 C 8.694433 9.601436 9.366925 8.164337 7.084966 28 C 10.077661 10.985422 10.729324 9.507211 8.451365 29 C 10.826232 11.833643 11.705053 10.538862 9.401739 30 C 10.295035 11.402325 11.435765 10.363495 9.137746 31 C 8.936942 10.068061 10.160363 9.137828 7.880397 32 H 7.866697 8.298163 8.033207 7.295571 6.810023 33 H 9.035080 9.989326 10.047212 9.157431 8.112825 34 H 5.114264 5.997736 5.838533 4.730272 3.554180 35 H 6.792622 8.061664 8.388933 7.537091 6.164098 36 H 2.942399 4.260640 5.270327 5.276459 4.277071 37 H 1.084686 2.134244 3.386449 3.871061 3.400014 38 H 2.148073 1.083981 2.155238 3.405048 3.871686 39 H 3.870662 3.405179 2.154723 1.084022 2.148197 40 H 3.393440 3.871319 3.392270 2.143893 1.083593 41 H 8.259331 9.051468 8.684891 7.429757 6.452053 42 H 11.904655 12.901153 12.745073 11.559520 10.443940 43 H 11.017383 12.176825 12.294169 11.268717 10.010358 44 H 7.000557 8.154979 8.480585 7.728954 6.503492 45 H 5.335884 6.428303 6.731699 6.032320 4.856111 46 H 6.466316 7.451907 7.321346 6.158962 4.928252 47 H 6.815234 7.969935 8.110034 7.133859 5.818999 48 H 7.846049 8.947734 8.940591 7.825832 6.543776 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393474 1.384085 32 H 5.593574 5.534361 6.330488 7.105624 7.152868 33 H 3.019779 3.469952 3.845120 3.858315 3.447585 34 H 3.197827 3.606704 4.991611 5.875738 5.636249 35 H 2.754179 4.036331 4.995211 5.050254 4.094282 36 H 7.295979 8.321799 9.609469 10.027800 9.200220 37 H 8.305062 9.126353 10.494366 11.127878 10.472512 38 H 10.023829 10.615966 12.000494 12.818263 12.341276 39 H 8.158856 8.213236 9.504306 10.629258 10.594879 40 H 5.918611 6.168124 7.513253 8.512981 8.339955 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740182 3.975954 4.909020 4.966072 4.040700 45 H 3.460736 4.470268 5.690240 6.117325 5.424887 46 H 3.333220 3.681713 4.778972 5.486075 5.257818 47 H 4.013777 4.746866 5.674732 6.000391 5.437278 48 H 2.671089 3.207130 3.963401 4.282217 3.889812 31 32 33 34 35 31 C 0.000000 32 H 6.445929 0.000000 33 H 2.996495 4.159735 0.000000 34 H 4.437078 4.940141 4.869720 0.000000 35 H 2.818409 7.125874 4.747588 3.513628 0.000000 36 H 7.836499 8.765776 8.550655 5.269033 5.208829 37 H 9.093224 8.317914 9.210046 5.642265 6.802828 38 H 10.992908 9.038514 10.823466 7.017092 8.929188 39 H 9.444477 7.353237 9.433120 5.014697 8.076482 40 H 7.139850 6.469284 7.535036 2.781759 5.624280 41 H 3.366510 5.177399 4.032927 3.162787 4.519471 42 H 3.386876 7.870661 4.620457 6.928487 6.058373 43 H 2.134827 7.948900 3.989419 6.558164 4.566266 44 H 2.807693 5.157418 2.724687 3.622855 2.577268 45 H 4.108365 4.585920 3.808685 2.526584 3.065611 46 H 4.264087 7.361924 6.146346 2.675828 3.060784 47 H 4.441073 8.569707 6.762605 3.924973 2.517527 48 H 3.087262 7.838016 5.632245 3.766533 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338936 0.000000 38 H 4.728220 2.460338 0.000000 39 H 6.286947 4.955021 4.298849 0.000000 40 H 4.741843 4.295190 4.955270 2.475048 0.000000 41 H 8.230040 8.803057 10.088272 7.376116 5.490773 42 H 11.091927 12.211030 13.890083 11.609673 9.535657 43 H 9.704487 11.110604 13.083679 11.552941 9.254540 44 H 5.990897 6.998207 8.950573 8.256188 6.085180 45 H 4.823658 5.433650 7.239494 6.611021 4.565624 46 H 5.825014 6.905028 8.480418 6.379182 4.037539 47 H 5.396750 7.009155 8.906366 7.543299 5.144475 48 H 6.716252 8.127396 9.939384 8.087569 5.699681 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457455 5.962419 4.521263 0.000000 45 H 4.539017 7.172128 6.078913 1.773605 0.000000 46 H 3.520166 6.447669 6.092938 4.761685 4.400302 47 H 4.914627 6.921830 6.018950 4.921167 4.846923 48 H 3.562738 5.185061 4.589824 4.430090 4.751003 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729433 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982980267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558481006 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000011 0.000025 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2083 978. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 0.000000019 -0.000000146 2 9 0.000000312 0.000000842 0.000000626 3 9 -0.000000164 0.000000960 0.000000070 4 8 0.000000011 -0.000000032 -0.000000402 5 7 0.000001555 -0.000000162 0.000000870 6 7 -0.000000135 0.000000017 -0.000000021 7 7 0.000000838 -0.000000057 0.000000523 8 7 -0.000000508 0.000000139 -0.000000909 9 7 -0.000000199 -0.000001719 -0.000001491 10 6 0.000000375 -0.000000957 0.000000919 11 6 -0.000000286 0.000000264 0.000000625 12 6 -0.000000249 0.000000622 0.000000927 13 6 -0.000000112 -0.000000391 0.000000023 14 6 -0.000000164 0.000000616 0.000000425 15 6 -0.000000453 0.000000895 0.000000042 16 6 -0.000000142 0.000000230 -0.000000297 17 6 -0.000000584 0.000000068 0.000000292 18 6 -0.000000154 -0.000000522 -0.000000475 19 6 -0.000000137 -0.000001696 -0.000000642 20 6 0.000000098 -0.000000593 -0.000000580 21 6 0.000000018 -0.000000967 0.000000783 22 6 -0.000000603 -0.000000980 -0.000000492 23 6 -0.000000068 -0.000001359 -0.000000680 24 6 -0.000000057 -0.000001038 -0.000001072 25 6 0.000000552 -0.000000941 -0.000000974 26 6 0.000000224 0.000000809 0.000000248 27 6 -0.000000260 0.000000650 0.000000207 28 6 -0.000000128 0.000000547 0.000000188 29 6 -0.000000033 0.000001303 0.000000494 30 6 0.000000079 0.000001198 0.000000977 31 6 0.000000113 0.000000871 0.000000214 32 1 0.000000356 -0.000000501 0.000000397 33 1 0.000000353 0.000000340 0.000000623 34 1 -0.000000026 0.000000023 -0.000000141 35 1 0.000000068 0.000000516 0.000000295 36 1 0.000000037 -0.000000317 -0.000000232 37 1 0.000000079 -0.000000937 -0.000000242 38 1 -0.000000079 -0.000001540 -0.000000671 39 1 -0.000000355 -0.000001065 -0.000001011 40 1 -0.000000180 -0.000000570 -0.000000548 41 1 -0.000000117 0.000000498 0.000000015 42 1 -0.000000087 0.000001316 0.000000496 43 1 0.000000112 0.000001289 0.000000722 44 1 0.000000311 0.000000308 0.000000624 45 1 0.000000096 -0.000000082 0.000000404 46 1 -0.000000304 0.000000500 -0.000000388 47 1 -0.000000170 0.000000820 -0.000000369 48 1 -0.000000301 0.000000767 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001719 RMS 0.000000624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001065 RMS 0.000000189 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= -9.45D-10 DEPred=-1.32D-09 R= 7.17D-01 Trust test= 7.17D-01 RLast= 4.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00194 0.00240 0.00370 0.00461 0.00481 Eigenvalues --- 0.00709 0.00771 0.00986 0.01064 0.01449 Eigenvalues --- 0.01578 0.01707 0.01827 0.01863 0.01934 Eigenvalues --- 0.02011 0.02041 0.02102 0.02129 0.02144 Eigenvalues --- 0.02164 0.02213 0.02230 0.02250 0.02335 Eigenvalues --- 0.02383 0.02449 0.02492 0.02598 0.02842 Eigenvalues --- 0.02913 0.03263 0.03791 0.04349 0.04556 Eigenvalues --- 0.04703 0.04961 0.05245 0.05410 0.05545 Eigenvalues --- 0.05647 0.05824 0.06197 0.06881 0.07060 Eigenvalues --- 0.07249 0.07945 0.08409 0.08749 0.11177 Eigenvalues --- 0.11549 0.12473 0.13774 0.14210 0.14518 Eigenvalues --- 0.14899 0.15078 0.15200 0.15505 0.15657 Eigenvalues --- 0.15751 0.15770 0.16018 0.16349 0.16442 Eigenvalues --- 0.16996 0.17584 0.18555 0.18773 0.19584 Eigenvalues --- 0.20419 0.20875 0.21383 0.21710 0.22444 Eigenvalues --- 0.22553 0.22588 0.23086 0.23484 0.23969 Eigenvalues --- 0.24470 0.24862 0.25944 0.26312 0.27133 Eigenvalues --- 0.27691 0.28049 0.29299 0.30483 0.31115 Eigenvalues --- 0.31825 0.32627 0.33303 0.33523 0.33718 Eigenvalues --- 0.34034 0.34406 0.34582 0.34741 0.35092 Eigenvalues --- 0.35252 0.35399 0.35504 0.35549 0.35632 Eigenvalues --- 0.36046 0.36169 0.36382 0.36590 0.36875 Eigenvalues --- 0.38222 0.38372 0.38754 0.39581 0.40115 Eigenvalues --- 0.40996 0.42077 0.42531 0.43492 0.44148 Eigenvalues --- 0.45450 0.46423 0.46560 0.46908 0.47408 Eigenvalues --- 0.47998 0.48143 0.48971 0.49851 0.50810 Eigenvalues --- 0.52173 0.53294 0.53837 0.55286 0.58026 Eigenvalues --- 0.60847 0.65042 1.27072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 175 174 173 172 171 RFO step: Lambda=-2.17938480D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21199 0.02293 -0.04639 0.38141 0.43006 Iteration 1 RMS(Cart)= 0.00001246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.708373D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988505 7.925163 6.666753 2 9 0 -2.032094 10.800158 2.837375 3 9 0 2.387637 9.510132 -0.021463 4 8 0 1.075916 8.398697 4.442610 5 7 0 1.120329 11.153821 5.092951 6 7 0 2.125783 10.890945 5.957520 7 7 0 2.739741 12.499688 4.489651 8 7 0 -0.505157 7.357807 6.483473 9 7 0 3.779316 4.284782 11.994625 10 6 0 3.068370 11.722559 5.555571 11 6 0 1.508219 12.107766 4.225951 12 6 0 -0.107257 10.392684 5.135207 13 6 0 -0.066057 9.168022 4.179965 14 6 0 -1.360496 8.308934 4.362933 15 6 0 -1.357676 7.090945 3.428102 16 6 0 -1.491113 7.853087 5.792525 17 6 0 -2.205363 7.240707 8.035376 18 6 0 -0.886387 7.012514 7.763410 19 6 0 2.993012 4.750010 11.280898 20 6 0 0.113072 6.438021 8.683202 21 6 0 -0.104035 6.415755 10.065687 22 6 0 0.834626 5.860866 10.920554 23 6 0 2.016609 5.324465 10.398238 24 6 0 2.249151 5.351231 9.019387 25 6 0 1.301622 5.904927 8.172556 26 6 0 0.048613 9.657474 2.738918 27 6 0 1.174550 9.344556 1.979863 28 6 0 1.292224 9.826362 0.686055 29 6 0 0.322371 10.622763 0.099412 30 6 0 -0.806477 10.941930 0.845699 31 6 0 -0.921986 10.458227 2.137357 32 1 0 4.026175 11.775209 6.052866 33 1 0 0.868672 12.478503 3.437728 34 1 0 0.945602 7.984824 5.312582 35 1 0 -2.220457 8.939510 4.125045 36 1 0 -2.753215 7.027917 8.941048 37 1 0 -1.004633 6.851784 10.484430 38 1 0 0.662278 5.848847 11.990679 39 1 0 3.167267 4.937625 8.618021 40 1 0 1.476132 5.923235 7.103264 41 1 0 1.956076 8.733255 2.410514 42 1 0 0.450899 10.982980 -0.913994 43 1 0 -1.596989 11.561107 0.438677 44 1 0 -0.943546 11.046108 4.882725 45 1 0 -0.223660 10.055667 6.165872 46 1 0 -0.469844 6.482160 3.610083 47 1 0 -2.246586 6.478269 3.596312 48 1 0 -1.352091 7.411009 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657313 4.243055 4.783707 0.000000 5 N 5.457436 3.892360 5.519512 2.831188 0.000000 6 N 5.954395 5.199181 6.141942 3.099754 1.351858 7 N 7.647147 5.328117 5.423244 4.425907 2.190393 8 N 2.553919 5.241693 7.437402 2.783588 4.357233 9 N 9.351043 12.652187 13.176776 9.014744 10.093910 10 C 7.234686 5.852703 6.038339 4.031949 2.081428 11 C 6.608495 4.021417 5.055849 3.740457 1.346163 12 C 4.090951 3.025072 5.796089 2.419829 1.445020 13 C 4.033549 2.886471 4.877464 1.401765 2.486856 14 C 2.846977 2.997427 5.891885 2.439366 3.844581 15 C 3.720804 3.816027 5.637316 2.943095 5.041745 16 C 1.735411 4.208420 7.182824 2.951203 4.266601 17 C 1.718988 6.302296 9.547702 5.001570 5.918662 18 C 2.540568 6.318601 8.806905 4.098762 5.320591 19 C 8.194540 11.539024 12.278787 7.984382 9.099804 20 C 3.987159 7.602872 9.506982 4.770109 6.011925 21 C 4.706510 8.671153 10.841319 6.078103 6.976851 22 C 6.080500 9.897094 11.638588 6.961506 7.877688 23 C 6.763046 10.175553 11.235108 6.767963 7.932893 24 C 6.292301 9.286395 9.952518 5.622314 7.096562 25 C 4.975338 7.971268 9.017698 4.492475 6.088327 26 C 5.258600 2.375871 3.621111 2.354238 2.988160 27 C 6.427491 3.624454 2.346125 2.639981 3.601069 28 C 7.596575 4.077689 1.341832 4.024516 4.605695 29 C 7.833831 3.615441 2.349018 4.937375 5.084701 30 C 6.909906 2.342864 3.606159 4.790533 4.668686 31 C 5.585906 1.356201 4.063618 3.680689 3.659295 32 H 8.025301 6.927679 6.686768 4.764220 3.122740 33 H 6.785081 3.404660 4.804632 4.206846 2.134918 34 H 4.161074 4.787424 5.732195 0.972175 3.181401 35 H 2.842372 2.270592 6.225244 3.355502 4.123210 36 H 2.456182 7.211425 10.626211 6.064423 6.843631 37 H 4.434248 8.667340 11.355532 6.574588 7.217412 38 H 6.781113 10.749795 12.675702 7.977855 8.713852 39 H 7.115221 9.737481 9.805934 5.812644 7.433518 40 H 4.912356 7.368164 8.028599 3.656113 5.614890 41 H 6.574000 4.512184 2.589265 2.239649 3.708515 42 H 8.868341 4.502383 2.591688 5.980165 6.046545 43 H 7.344748 2.553842 4.505050 5.759925 5.404809 44 H 4.135808 2.329996 6.124301 3.358677 2.077349 45 H 3.526230 3.860517 6.737922 2.721043 2.040443 46 H 4.215346 4.656480 5.524666 2.599151 5.152860 47 H 3.474414 4.393258 6.614870 3.929793 5.952884 48 H 4.613712 3.486333 4.917003 3.333115 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436388 6.398720 0.000000 9 N 9.100671 11.175420 7.627123 0.000000 10 C 1.319702 1.359452 5.716830 9.863437 0.000000 11 C 2.204624 1.319010 5.631358 11.256520 2.085747 12 C 2.431241 3.600223 3.344640 9.973141 3.468412 13 C 3.306407 4.366738 2.962404 9.985081 4.271133 14 C 4.622081 5.864334 2.476476 10.042619 5.717523 15 C 5.742164 6.868058 3.183284 10.375383 6.750397 16 C 4.726282 6.417827 1.301852 8.886860 5.984801 17 C 6.033287 8.042581 2.304955 7.760769 7.351782 18 C 5.232269 7.346794 1.379421 6.863854 6.534461 19 C 8.173220 10.307409 6.484835 1.159361 9.022277 20 C 5.595434 7.824900 2.463133 5.389185 6.814851 21 C 6.471202 8.728887 3.725671 4.831383 7.652939 22 C 7.183349 9.437157 4.870682 3.508400 8.254218 23 C 7.121630 9.322990 5.081258 2.595482 8.092790 24 C 6.330773 8.477005 4.247755 3.511518 7.298148 25 C 5.517790 7.689138 2.868504 4.834465 6.619279 26 C 4.024361 4.287821 4.429088 11.333670 4.617037 27 C 4.372404 4.324780 5.201066 11.518749 4.693308 28 C 5.442105 4.869222 6.552434 12.836608 5.519279 29 C 6.135279 5.351703 7.218100 13.914618 6.206426 30 C 5.893340 5.317957 6.687393 13.771190 6.148716 31 C 4.906097 4.807192 5.354911 12.545095 5.404226 32 H 2.098215 2.150214 6.342857 9.564096 1.080494 33 H 3.232648 2.146600 6.114367 12.199566 3.145692 34 H 3.202236 4.927488 1.966936 8.146776 4.305328 35 H 5.104494 6.116483 3.317562 10.935907 6.145197 36 H 6.901381 8.940234 3.346979 7.715121 8.209261 37 H 6.826950 9.047459 4.063643 5.635278 8.037876 38 H 7.997725 10.237917 5.828309 3.487441 9.038826 39 H 6.603407 8.626182 4.888792 3.493174 7.444711 40 H 5.139350 7.188700 2.523420 5.649301 6.209889 41 H 4.155199 4.372980 4.953637 10.722328 4.479343 42 H 7.073288 6.061236 8.293276 14.919004 7.018076 43 H 6.690723 6.008207 7.443076 14.676154 6.926344 44 H 3.255770 3.979197 4.044520 10.890367 4.123806 45 H 2.502195 4.191026 2.731036 9.126954 3.740114 46 H 5.628954 6.876461 3.004060 9.653206 6.615562 47 H 6.645647 7.868862 3.484517 10.566672 7.719457 48 H 6.080906 6.860945 4.186631 11.334620 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832530 3.921637 2.558873 1.535388 0.000000 16 C 5.436215 2.965919 2.521942 1.506184 2.487803 17 C 7.210456 4.769485 4.812003 3.916854 4.687001 18 C 6.649011 4.352016 4.261483 3.669976 4.361555 19 C 10.301138 8.900616 8.905054 8.914999 9.277654 20 C 7.345714 5.317534 5.269168 4.933197 5.495952 21 C 8.312693 6.334477 6.497549 6.138747 6.788596 22 C 9.181241 7.409100 7.562014 7.335802 7.902919 23 C 9.185247 7.609018 7.601142 7.532384 7.942862 24 C 8.317257 6.786440 6.583927 6.592429 6.877374 25 C 7.354834 5.599142 5.334709 5.232528 5.566718 26 C 3.216465 2.511380 1.526214 2.538026 3.006609 27 C 3.576532 3.563397 2.531939 3.630151 3.686235 28 C 4.216909 4.698322 3.806015 4.781103 4.692899 29 C 4.543104 5.059323 4.349490 5.134536 5.135803 30 C 4.259472 4.380692 3.848675 4.428379 4.669337 31 C 3.604040 3.107280 2.563102 3.124891 3.632415 32 H 3.128628 4.454070 5.201110 6.624739 7.603787 33 H 1.080631 2.860859 3.519079 4.817728 5.829451 34 H 4.300692 2.633963 1.925158 2.514948 3.107310 35 H 4.893981 2.756402 2.167181 1.092588 2.155763 36 H 8.136143 5.727755 5.871012 4.953767 5.687185 37 H 8.550340 6.477456 6.781752 6.302590 7.069201 38 H 10.009029 8.260516 8.517901 8.265963 8.884860 39 H 8.570510 7.253287 6.931594 7.069098 7.214372 40 H 6.821171 5.133843 4.631703 4.609494 4.785482 41 H 3.857941 3.799343 2.721948 3.871905 3.835834 42 H 5.366760 6.103509 5.432286 6.186893 6.105136 43 H 4.927941 5.063784 4.697642 5.102190 5.382962 44 H 2.751294 1.090912 2.188850 2.817118 4.234471 45 H 3.312673 1.090596 2.180958 2.755732 4.191772 46 H 5.994953 4.213036 2.775187 2.167290 1.091779 47 H 6.796045 4.718852 3.511428 2.173522 1.092623 48 H 5.799536 4.243881 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615141 5.704506 0.000000 20 C 3.596086 2.537543 1.474781 4.229830 0.000000 21 C 4.716972 3.036163 2.503732 3.720638 1.399606 22 C 5.972829 4.412454 3.775677 2.454074 2.420639 23 C 6.317487 5.203860 4.268398 1.436123 2.793709 24 C 5.537283 4.937722 3.764165 2.455449 2.420117 25 C 4.154425 3.755273 2.486269 3.722422 1.399142 26 C 3.866664 6.242888 5.754612 10.281932 6.760440 27 C 4.885349 7.247016 6.567746 10.532137 7.383050 28 C 6.141402 8.539980 7.921682 11.870667 8.765022 29 C 6.585694 8.989287 8.557562 12.909190 9.551823 30 C 5.872033 8.206546 7.956219 12.714927 9.086100 31 C 4.524480 6.840039 6.597475 11.468012 7.751225 32 H 6.774311 7.957646 7.052836 8.817776 7.121560 33 H 5.701590 7.617255 7.188101 11.214176 8.035754 34 H 2.487022 4.230355 3.210627 7.090607 3.800893 35 H 2.119610 4.263432 4.327904 9.794815 5.699087 36 H 3.490989 1.079659 2.207287 6.609303 2.937697 37 H 4.822161 2.755155 2.728327 4.586173 2.159835 38 H 6.860844 5.079868 4.649977 2.672743 3.404138 39 H 6.179309 5.874421 4.633318 2.675159 3.403461 40 H 3.774508 4.019699 2.683993 4.596739 2.149218 41 H 4.908749 7.154325 6.300321 9.778814 6.929025 42 H 7.651473 10.057414 9.635885 13.929381 10.624356 43 H 6.513394 8.760469 8.651379 13.601945 9.856090 44 H 3.364959 5.100242 4.956964 9.801733 6.065850 45 H 2.568498 3.917422 3.500302 8.041173 4.420147 46 H 2.772271 4.813590 4.207720 8.592620 5.106689 47 H 2.698929 4.504254 4.415910 9.460081 5.607678 48 H 3.440135 5.718216 5.414466 10.252811 6.540377 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013338 9.053796 9.017382 7.926562 6.721315 27 C 8.694435 9.601438 9.366923 8.164332 7.084959 28 C 10.077663 10.985424 10.729321 9.507205 8.451358 29 C 10.826236 11.833647 11.705052 10.538856 9.401732 30 C 10.295041 11.402331 11.435766 10.363492 9.137742 31 C 8.936948 10.068067 10.160366 9.137826 7.880394 32 H 7.866710 8.298183 8.033226 7.295585 6.810029 33 H 9.035093 9.989343 10.047225 9.157437 8.112826 34 H 5.114267 5.997739 5.838534 4.730271 3.554177 35 H 6.792629 8.061670 8.388935 7.537090 6.164096 36 H 2.942399 4.260640 5.270330 5.276465 4.277078 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084021 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259331 9.051468 8.684887 7.429750 6.452045 42 H 11.904658 12.901156 12.745072 11.559514 10.443934 43 H 11.017390 12.176832 12.294172 11.268715 10.010355 44 H 7.000575 8.155000 8.480602 7.728966 6.503500 45 H 5.335900 6.428323 6.731717 6.032335 4.856121 46 H 6.466301 7.451888 7.321323 6.158937 4.928230 47 H 6.815222 7.969917 8.110012 7.133835 5.818978 48 H 7.846042 8.947723 8.940575 7.825813 6.543759 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593573 5.534365 6.330494 7.105626 7.152865 33 H 3.019774 3.469951 3.845121 3.858312 3.447579 34 H 3.197826 3.606702 4.991609 5.875737 5.636248 35 H 2.754178 4.036327 4.995206 5.050251 4.094281 36 H 7.295974 8.321794 9.609464 10.027795 9.200216 37 H 8.305070 9.126358 10.494371 11.127885 10.472521 38 H 10.023837 10.615971 12.000499 12.818270 12.341285 39 H 8.158851 8.213228 9.504296 10.629250 10.594873 40 H 5.918604 6.168114 7.513242 8.512971 8.339948 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083492 44 H 2.740181 3.975955 4.909021 4.966070 4.040695 45 H 3.460737 4.470273 5.690244 6.117326 5.424885 46 H 3.333219 3.681705 4.778966 5.486074 5.257821 47 H 4.013777 4.746859 5.674724 6.000390 5.437283 48 H 2.671091 3.207123 3.963394 4.282216 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445926 0.000000 33 H 2.996487 4.159735 0.000000 34 H 4.437078 4.940139 4.869717 0.000000 35 H 2.818410 7.125875 4.747588 3.513629 0.000000 36 H 7.836495 8.765758 8.550643 5.269031 5.208830 37 H 9.093234 8.317927 9.210062 5.642270 6.802838 38 H 10.992917 9.038539 10.823488 7.017097 8.929196 39 H 9.444473 7.353252 9.433124 5.014694 8.076478 40 H 7.139843 6.469285 7.535031 2.781754 5.624275 41 H 3.366510 5.177405 4.032927 3.162785 4.519468 42 H 3.386875 7.870665 4.620456 6.928486 6.058368 43 H 2.134826 7.948895 3.989412 6.558164 4.566266 44 H 2.807688 5.157417 2.724685 3.622860 2.577272 45 H 4.108363 4.585924 3.808686 2.526592 3.065612 46 H 4.264090 7.361912 6.146337 2.675815 3.060784 47 H 4.441079 8.569700 6.762602 3.924965 2.517528 48 H 3.087270 7.838012 5.632243 3.766527 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728218 2.460337 0.000000 39 H 6.286953 4.955021 4.298851 0.000000 40 H 4.741851 4.295192 4.955271 2.475046 0.000000 41 H 8.230036 8.803060 10.088275 7.376107 5.490762 42 H 11.091922 12.211037 13.890089 11.609664 9.535646 43 H 9.704482 11.110615 13.083690 11.552936 9.254534 44 H 5.990889 6.998227 8.950598 8.256198 6.085184 45 H 4.823642 5.433666 7.239516 6.611035 4.565631 46 H 5.825017 6.905018 8.480399 6.379155 4.037516 47 H 5.396758 7.009146 8.906349 7.543272 5.144454 48 H 6.716257 8.127393 9.939374 8.087546 5.699663 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457457 5.962417 4.521257 0.000000 45 H 4.539024 7.172129 6.078909 1.773605 0.000000 46 H 3.520154 6.447668 6.092944 4.761684 4.400297 47 H 4.914616 6.921828 6.018959 4.921171 4.846921 48 H 3.562727 5.185060 4.589835 4.430095 4.751004 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986945685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562446197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000032 0.000004 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 2714 2646. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000143 0.000000128 0.000000158 2 9 0.000000089 0.000000883 0.000000610 3 9 -0.000000233 0.000000877 0.000000079 4 8 -0.000000164 0.000000142 -0.000000205 5 7 0.000000180 -0.000000165 0.000000572 6 7 0.000000363 -0.000000245 0.000000259 7 7 0.000000300 -0.000000238 0.000001233 8 7 -0.000000133 -0.000000057 0.000000138 9 7 -0.000000457 -0.000001714 -0.000001148 10 6 0.000000632 -0.000000373 0.000000278 11 6 0.000000473 0.000000065 0.000000489 12 6 0.000000345 0.000000343 0.000000357 13 6 0.000000096 0.000000380 0.000000238 14 6 0.000000013 0.000000449 -0.000000023 15 6 -0.000000342 0.000000682 -0.000000242 16 6 -0.000000134 0.000000134 -0.000000250 17 6 -0.000000040 -0.000000217 -0.000000015 18 6 -0.000000132 -0.000000396 -0.000000342 19 6 0.000000358 -0.000001862 -0.000000681 20 6 -0.000000343 -0.000000604 -0.000000253 21 6 -0.000000038 -0.000001026 -0.000000453 22 6 -0.000000171 -0.000001014 -0.000000626 23 6 -0.000000236 -0.000001294 -0.000000965 24 6 -0.000000217 -0.000001057 -0.000000837 25 6 -0.000000080 -0.000000680 -0.000000589 26 6 0.000000061 0.000000665 0.000000121 27 6 -0.000000155 0.000000617 0.000000044 28 6 -0.000000021 0.000000834 0.000000355 29 6 -0.000000040 0.000001206 0.000000400 30 6 0.000000070 0.000001170 0.000000531 31 6 0.000000161 0.000000844 0.000000608 32 1 0.000000469 -0.000000658 0.000000522 33 1 0.000000305 0.000000378 0.000000767 34 1 -0.000000107 -0.000000011 -0.000000091 35 1 0.000000005 0.000000655 0.000000255 36 1 0.000000133 -0.000000315 -0.000000358 37 1 0.000000169 -0.000000898 -0.000000285 38 1 0.000000078 -0.000001432 -0.000000561 39 1 -0.000000214 -0.000001109 -0.000000901 40 1 -0.000000246 -0.000000534 -0.000000740 41 1 -0.000000113 0.000000449 -0.000000001 42 1 -0.000000015 0.000001371 0.000000511 43 1 0.000000056 0.000001346 0.000000757 44 1 0.000000268 0.000000208 0.000000712 45 1 0.000000261 0.000000000 0.000000450 46 1 -0.000000369 0.000000489 -0.000000418 47 1 -0.000000421 0.000000701 -0.000000308 48 1 -0.000000322 0.000000884 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000367 RMS 0.000000089 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= -1.63D-10 DEPred=-2.71D-11 R= 6.03D+00 Trust test= 6.03D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00014 0.00134 0.00220 0.00352 Eigenvalues --- 0.00442 0.00564 0.00687 0.00846 0.01099 Eigenvalues --- 0.01148 0.01457 0.01586 0.01758 0.01781 Eigenvalues --- 0.01878 0.01920 0.01959 0.02054 0.02106 Eigenvalues --- 0.02146 0.02157 0.02167 0.02205 0.02238 Eigenvalues --- 0.02319 0.02382 0.02429 0.02461 0.02708 Eigenvalues --- 0.02897 0.02977 0.03358 0.03800 0.04017 Eigenvalues --- 0.04284 0.04665 0.04786 0.04996 0.05346 Eigenvalues --- 0.05455 0.05562 0.05715 0.05978 0.06451 Eigenvalues --- 0.06920 0.07730 0.07917 0.08672 0.10162 Eigenvalues --- 0.11217 0.12430 0.13098 0.13542 0.13748 Eigenvalues --- 0.14315 0.14736 0.15069 0.15207 0.15310 Eigenvalues --- 0.15654 0.15752 0.15878 0.16043 0.16265 Eigenvalues --- 0.16317 0.16795 0.17327 0.17593 0.18910 Eigenvalues --- 0.19461 0.19591 0.20531 0.21009 0.21914 Eigenvalues --- 0.22176 0.22589 0.22665 0.23179 0.23667 Eigenvalues --- 0.24053 0.24356 0.25314 0.25703 0.26023 Eigenvalues --- 0.26476 0.27110 0.28065 0.29468 0.30032 Eigenvalues --- 0.30051 0.31187 0.31729 0.31954 0.33055 Eigenvalues --- 0.33526 0.33936 0.34170 0.34410 0.34559 Eigenvalues --- 0.34887 0.35365 0.35407 0.35506 0.35562 Eigenvalues --- 0.35586 0.35874 0.35930 0.36214 0.36257 Eigenvalues --- 0.36776 0.37237 0.37318 0.38635 0.39956 Eigenvalues --- 0.40476 0.41185 0.41683 0.42167 0.43507 Eigenvalues --- 0.44319 0.45267 0.45454 0.46520 0.46872 Eigenvalues --- 0.47285 0.47694 0.48122 0.48583 0.49984 Eigenvalues --- 0.51057 0.51325 0.53274 0.55360 0.57651 Eigenvalues --- 0.59294 0.65488 1.26482 Eigenvalue 1 is 2.38D-06 Eigenvector: D34 D35 D31 D37 D33 1 -0.26154 -0.24308 -0.20859 -0.20332 -0.19929 D5 D32 D76 D38 D63 1 -0.19198 -0.19013 0.18800 -0.18486 0.15319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 176 175 174 173 172 RFO step: Lambda=-5.05701545D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.76801 0.37012 -0.00227 -0.24712 0.11126 Iteration 1 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.599735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925113 6.666728 2 9 0 -2.032101 10.800179 2.837382 3 9 0 2.387610 9.510136 -0.021480 4 8 0 1.075902 8.398687 4.442586 5 7 0 1.120344 11.153790 5.092969 6 7 0 2.125784 10.890892 5.957544 7 7 0 2.739781 12.499637 4.489694 8 7 0 -0.505152 7.357804 6.483463 9 7 0 3.779316 4.284858 11.994671 10 6 0 3.068389 11.722493 5.555609 11 6 0 1.508254 12.107739 4.225983 12 6 0 -0.107258 10.392676 5.135213 13 6 0 -0.066065 9.168023 4.179958 14 6 0 -1.360503 8.308935 4.362926 15 6 0 -1.357686 7.090957 3.428080 16 6 0 -1.491112 7.853072 5.792513 17 6 0 -2.205367 7.240666 8.035355 18 6 0 -0.886386 7.012493 7.763393 19 6 0 2.993022 4.750073 11.280923 20 6 0 0.113078 6.438020 8.683193 21 6 0 -0.104035 6.415765 10.065677 22 6 0 0.834629 5.860898 10.920554 23 6 0 2.016619 5.324503 10.398248 24 6 0 2.249166 5.351258 9.019398 25 6 0 1.301635 5.904937 8.172558 26 6 0 0.048601 9.657484 2.738913 27 6 0 1.174531 9.344560 1.979851 28 6 0 1.292203 9.826369 0.686044 29 6 0 0.322353 10.622779 0.099409 30 6 0 -0.806490 10.941950 0.845701 31 6 0 -0.921998 10.458243 2.137359 32 1 0 4.026193 11.775120 6.052908 33 1 0 0.868720 12.478483 3.437753 34 1 0 0.945600 7.984827 5.312566 35 1 0 -2.220466 8.939513 4.125049 36 1 0 -2.753219 7.027867 8.941024 37 1 0 -1.004638 6.851790 10.484412 38 1 0 0.662278 5.848888 11.990678 39 1 0 3.167288 4.937659 8.618039 40 1 0 1.476148 5.923234 7.103267 41 1 0 1.956056 8.733252 2.410495 42 1 0 0.450878 10.982997 -0.913997 43 1 0 -1.597000 11.561131 0.438682 44 1 0 -0.943532 11.046116 4.882725 45 1 0 -0.223672 10.055659 6.165874 46 1 0 -0.469837 6.482188 3.610033 47 1 0 -2.246580 6.478261 3.596305 48 1 0 -1.352134 7.411035 2.383729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883095 0.000000 3 F 8.726230 5.419516 0.000000 4 O 4.657309 4.243056 4.783700 0.000000 5 N 5.457449 3.892380 5.519525 2.831178 0.000000 6 N 5.954393 5.199197 6.141968 3.099748 1.351856 7 N 7.647161 5.328147 5.423268 4.425891 2.190394 8 N 2.553917 5.241700 7.437398 2.783585 4.357203 9 N 9.351037 12.652190 13.176808 9.014767 10.093852 10 C 7.234688 5.852727 6.038369 4.031936 2.081427 11 C 6.608516 4.021448 5.055863 3.740443 1.346164 12 C 4.090969 3.025080 5.796096 2.419834 1.445020 13 C 4.033551 2.886475 4.877463 1.401764 2.486851 14 C 2.846968 2.997436 5.891881 2.439359 3.844576 15 C 3.720785 3.816030 5.637299 2.943081 5.041736 16 C 1.735409 4.208432 7.182817 2.951196 4.266591 17 C 1.718988 6.302307 9.547697 5.001572 5.918659 18 C 2.540567 6.318609 8.806902 4.098764 5.320570 19 C 8.194535 11.539022 12.278805 7.984396 9.099741 20 C 3.987157 7.602876 9.506983 4.770114 6.011886 21 C 4.706504 8.671146 10.841318 6.078107 6.976805 22 C 6.080495 9.897086 11.638591 6.961513 7.877632 23 C 6.763042 10.175552 11.235119 6.767974 7.932835 24 C 6.292299 9.286404 9.952533 5.622328 7.096510 25 C 4.975337 7.971279 9.017708 4.492486 6.088283 26 C 5.258601 2.375872 3.621111 2.354234 2.988167 27 C 6.427485 3.624455 2.346125 2.639975 3.601077 28 C 7.596569 4.077690 1.341831 4.024509 4.605711 29 C 7.833830 3.615442 2.349016 4.937369 5.084723 30 C 6.909911 2.342864 3.606157 4.790529 4.668710 31 C 5.585912 1.356201 4.063619 3.680686 3.659314 32 H 8.025297 6.927701 6.686801 4.764206 3.122739 33 H 6.785108 3.404690 4.804623 4.206822 2.134916 34 H 4.161075 4.787426 5.732191 0.972175 3.181365 35 H 2.842364 2.270604 6.225245 3.355498 4.123215 36 H 2.456183 7.211435 10.626207 6.064426 6.843629 37 H 4.434240 8.667325 11.355524 6.574588 7.217369 38 H 6.781106 10.749780 12.675703 7.977860 8.713793 39 H 7.115220 9.737494 9.805955 5.812660 7.433464 40 H 4.912358 7.368186 8.028614 3.656130 5.614856 41 H 6.573990 4.512185 2.589265 2.239642 3.708515 42 H 8.868339 4.502383 2.591686 5.980158 6.046569 43 H 7.344759 2.553845 4.505047 5.759923 5.404838 44 H 4.135852 2.329999 6.124293 3.358678 2.077349 45 H 3.526246 3.860516 6.737933 2.721061 2.040439 46 H 4.215345 4.656469 5.524614 2.599119 5.152828 47 H 3.474383 4.393283 6.614858 3.929772 5.952877 48 H 4.613684 3.486324 4.917006 3.333122 5.240357 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436342 6.398684 0.000000 9 N 9.100591 11.175326 7.627128 0.000000 10 C 1.319703 1.359453 5.716783 9.863334 0.000000 11 C 2.204623 1.319009 5.631332 11.256452 2.085747 12 C 2.431239 3.600223 3.344630 9.973117 3.468411 13 C 3.306403 4.366734 2.962402 9.985089 4.271128 14 C 4.622067 5.864332 2.476479 10.042632 5.717513 15 C 5.742148 6.868048 3.183297 10.375425 6.750381 16 C 4.726259 6.417815 1.301852 8.886863 5.984779 17 C 6.033268 8.042573 2.304956 7.760761 7.351763 18 C 5.232231 7.346764 1.379421 6.863853 6.534421 19 C 8.173134 10.307311 6.484837 1.159361 9.022169 20 C 5.595374 7.824845 2.463133 5.389183 6.814784 21 C 6.471137 8.728825 3.725667 4.831376 7.652865 22 C 7.183271 9.437077 4.870680 3.508391 8.254127 23 C 7.121548 9.322903 5.081259 2.595482 8.092690 24 C 6.330696 8.476924 4.247759 3.511527 7.298054 25 C 5.517722 7.689071 2.868509 4.834471 6.619199 26 C 4.024372 4.287834 4.429088 11.333684 4.617050 27 C 4.372421 4.324792 5.201062 11.518772 4.693325 28 C 5.442131 4.869251 6.552432 12.836632 5.519310 29 C 6.135308 5.351744 7.218100 13.914636 6.206465 30 C 5.893368 5.317999 6.687396 13.771203 6.148754 31 C 4.906117 4.807224 5.354914 12.545105 5.404253 32 H 2.098215 2.150214 6.342803 9.563970 1.080493 33 H 3.232646 2.146601 6.114346 12.199504 3.145692 34 H 3.202194 4.927445 1.966936 8.146793 4.305281 35 H 5.104489 6.116494 3.317563 10.935911 6.145198 36 H 6.901361 8.940227 3.346980 7.715107 8.209243 37 H 6.826890 9.047403 4.063636 5.635267 8.037811 38 H 7.997647 10.237834 5.828305 3.487425 9.038734 39 H 6.603329 8.626095 4.888797 3.493189 7.444611 40 H 5.139293 7.188644 2.523430 5.649309 6.209821 41 H 4.155211 4.372979 4.953631 10.722356 4.479351 42 H 7.073321 6.061283 8.293276 14.919024 7.018121 43 H 6.690754 6.008258 7.443082 14.676165 6.926387 44 H 3.255769 3.979194 4.044526 10.890348 4.123805 45 H 2.502191 4.191022 2.731028 9.126934 3.740110 46 H 5.628919 6.876420 3.004089 9.653275 6.615520 47 H 6.645625 7.868857 3.484515 10.566692 7.719438 48 H 6.080911 6.860957 4.186648 11.334679 6.941939 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335046 1.553701 0.000000 14 C 4.762293 2.551280 1.564314 0.000000 15 C 5.832527 3.921636 2.558868 1.535388 0.000000 16 C 5.436212 2.965920 2.521941 1.506183 2.487803 17 C 7.210457 4.769492 4.812006 3.916851 4.686998 18 C 6.648993 4.352013 4.261484 3.669976 4.361562 19 C 10.301066 8.900588 8.905055 8.915008 9.277690 20 C 7.345675 5.317519 5.269168 4.933200 5.495969 21 C 8.312645 6.334454 6.497543 6.138743 6.788609 22 C 9.181180 7.409071 7.562008 7.335801 7.902940 23 C 9.185182 7.608993 7.601142 7.532390 7.942892 24 C 8.317200 6.786422 6.583933 6.592442 6.877409 25 C 7.354787 5.599129 5.334716 5.232540 5.566749 26 C 3.216476 2.511385 1.526214 2.538026 3.006602 27 C 3.576540 3.563403 2.531939 3.630147 3.686220 28 C 4.216930 4.698330 3.806014 4.781100 4.692883 29 C 4.543136 5.059332 4.349490 5.134536 5.135791 30 C 4.259509 4.380701 3.848677 4.428382 4.669330 31 C 3.604070 3.107287 2.563104 3.124894 3.632410 32 H 3.128627 4.454069 5.201104 6.624725 7.603766 33 H 1.080630 2.860855 3.519068 4.817729 5.829444 34 H 4.300657 2.633952 1.925155 2.514950 3.107317 35 H 4.893996 2.756404 2.167181 1.092589 2.155763 36 H 8.136146 5.727761 5.871015 4.953764 5.687182 37 H 8.550296 6.477430 6.781740 6.302579 7.069205 38 H 10.008965 8.260484 8.517892 8.265958 8.884878 39 H 8.570449 7.253271 6.931603 7.069115 7.214413 40 H 6.821136 5.133841 4.631718 4.609514 4.785518 41 H 3.857938 3.799347 2.721947 3.871898 3.835818 42 H 5.366795 6.103518 5.432286 6.186891 6.105122 43 H 4.927985 5.063796 4.697645 5.102196 5.382958 44 H 2.751292 1.090912 2.188850 2.817129 4.234478 45 H 3.312669 1.090594 2.180963 2.755730 4.191773 46 H 5.994920 4.213023 2.775167 2.167289 1.091779 47 H 6.796050 4.718854 3.511426 2.173524 1.092624 48 H 5.799548 4.243886 2.822661 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226351 1.365920 0.000000 19 C 7.736841 6.615136 5.704504 0.000000 20 C 3.596085 2.537542 1.474780 4.229828 0.000000 21 C 4.716966 3.036160 2.503731 3.720634 1.399606 22 C 5.972825 4.412450 3.775676 2.454070 2.420639 23 C 6.317487 5.203856 4.268396 1.436123 2.793708 24 C 5.537286 4.937719 3.764164 2.455452 2.420115 25 C 4.154429 3.755271 2.486269 3.722423 1.399141 26 C 3.866663 6.242890 5.754613 10.281937 6.760440 27 C 4.885343 7.247014 6.567745 10.532149 7.383051 28 C 6.141398 8.539978 7.921681 11.870679 8.765023 29 C 6.585694 8.989288 8.557562 12.909199 9.551824 30 C 5.872037 8.206551 7.956223 12.714932 9.086103 31 C 4.524484 6.840044 6.597479 11.468015 7.751227 32 H 6.774284 7.957620 7.052787 8.817645 7.121481 33 H 5.701590 7.617262 7.188088 11.214112 8.035722 34 H 2.487021 4.230360 3.210632 7.090617 3.800898 35 H 2.119610 4.263426 4.327901 9.794815 5.699085 36 H 3.490989 1.079659 2.207288 6.609294 2.937696 37 H 4.822151 2.755151 2.728324 4.586168 2.159835 38 H 6.860837 5.079864 4.649975 2.672736 3.404138 39 H 6.179314 5.874418 4.633317 2.675165 3.403458 40 H 3.774517 4.019697 2.683993 4.596741 2.149216 41 H 4.908740 7.154320 6.300318 9.778829 6.929025 42 H 7.651472 10.057414 9.635885 13.929390 10.624357 43 H 6.513403 8.760478 8.651386 13.601949 9.856094 44 H 3.364980 5.100271 4.956979 9.801712 6.065849 45 H 2.568499 3.917430 3.500303 8.041150 4.420136 46 H 2.772282 4.813609 4.207748 8.592682 5.106730 47 H 2.698919 4.504234 4.415898 9.460096 5.607676 48 H 3.440133 5.718208 5.414475 10.252861 6.540401 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408034 1.399151 0.000000 24 C 2.786652 2.423849 1.398579 0.000000 25 C 2.412624 2.787745 2.408693 1.386186 0.000000 26 C 8.013333 9.053792 9.017384 7.926572 6.721324 27 C 8.694432 9.601438 9.366930 8.164344 7.084968 28 C 10.077659 10.985424 10.729328 9.507217 8.451367 29 C 10.826231 11.833644 11.705057 10.538868 9.401742 30 C 10.295035 11.402326 11.435769 10.363503 9.137752 31 C 8.936942 10.068061 10.160367 9.137836 7.880404 32 H 7.866625 8.298077 8.033108 7.295471 6.809932 33 H 9.035053 9.989290 10.047168 9.157386 8.112786 34 H 5.114270 5.997743 5.838541 4.730282 3.554188 35 H 6.792617 8.061661 8.388934 7.537097 6.164104 36 H 2.942395 4.260635 5.270323 5.276459 4.277074 37 H 1.084686 2.134243 3.386447 3.871060 3.400015 38 H 2.148072 1.083980 2.155238 3.405048 3.871687 39 H 3.870660 3.405179 2.154723 1.084021 2.148195 40 H 3.393441 3.871320 3.392269 2.143891 1.083592 41 H 8.259330 9.051471 8.684897 7.429764 6.452054 42 H 11.904654 12.901154 12.745077 11.559526 10.443943 43 H 11.017385 12.176828 12.294175 11.268727 10.010367 44 H 7.000565 8.154982 8.480587 7.728958 6.503499 45 H 5.335879 6.428297 6.731696 6.032322 4.856113 46 H 6.466341 7.451937 7.321378 6.158994 4.928282 47 H 6.815217 7.969919 8.110022 7.133849 5.818988 48 H 7.846058 8.947750 8.940617 7.825863 6.543803 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442394 2.786108 2.382126 1.390363 0.000000 31 C 1.394686 2.379188 2.721813 2.393474 1.384086 32 H 5.593584 5.534383 6.330527 7.105665 7.152902 33 H 3.019770 3.469938 3.845120 3.858328 3.447608 34 H 3.197824 3.606698 4.991605 5.875733 5.636247 35 H 2.754182 4.036328 4.995209 5.050256 4.094289 36 H 7.295975 8.321792 9.609462 10.027796 9.200220 37 H 8.305058 9.126349 10.494361 11.127873 10.472508 38 H 10.023829 10.615968 12.000496 12.818263 12.341275 39 H 8.158865 8.213245 9.504314 10.629267 10.594889 40 H 5.918622 6.168130 7.513258 8.512989 8.339968 41 H 2.144865 1.081634 2.146937 3.403001 3.867633 42 H 3.906733 3.403308 2.146100 1.083174 2.163145 43 H 3.409244 3.869079 3.379065 2.163221 1.083492 44 H 2.740174 3.975948 4.909014 4.966063 4.040692 45 H 3.460742 4.470282 5.690253 6.117333 5.424889 46 H 3.333186 3.681659 4.778916 5.486031 5.257788 47 H 4.013780 4.746851 5.674718 6.000393 5.437296 48 H 2.671095 3.207129 3.963394 4.282211 3.889810 31 32 33 34 35 31 C 0.000000 32 H 6.445952 0.000000 33 H 2.996509 4.159734 0.000000 34 H 4.437077 4.940089 4.869680 0.000000 35 H 2.818416 7.125872 4.747605 3.513630 0.000000 36 H 7.836499 8.765732 8.550652 5.269037 5.208823 37 H 9.093219 8.317853 9.210025 5.642269 6.802818 38 H 10.992906 9.038432 10.823432 7.017099 8.929182 39 H 9.444487 7.353128 9.433070 5.014707 8.076490 40 H 7.139864 6.469200 7.535001 2.781772 5.624293 41 H 3.366510 5.177412 4.032903 3.162780 4.519466 42 H 3.386875 7.870712 4.620476 6.928482 6.058373 43 H 2.134828 7.948939 3.989454 6.558164 4.566278 44 H 2.807685 5.157416 2.724679 3.622855 2.577288 45 H 4.108366 4.585920 3.808680 2.526594 3.065605 46 H 4.264063 7.361865 6.146297 2.675819 3.060783 47 H 4.441092 8.569673 6.762610 3.924959 2.517541 48 H 3.087263 7.838017 5.632246 3.766551 2.474356 36 37 38 39 40 36 H 0.000000 37 H 2.338928 0.000000 38 H 4.728213 2.460337 0.000000 39 H 6.286947 4.955019 4.298849 0.000000 40 H 4.741847 4.295190 4.955270 2.475045 0.000000 41 H 8.230031 8.803053 10.088276 7.376125 5.490776 42 H 11.091922 12.211025 13.890082 11.609682 9.535664 43 H 9.704491 11.110603 13.083679 11.552953 9.254556 44 H 5.990917 6.998215 8.950576 8.256190 6.085193 45 H 4.823649 5.433642 7.239487 6.611025 4.565635 46 H 5.825039 6.905050 8.480446 6.379215 4.037570 47 H 5.396737 7.009134 8.906349 7.543291 5.144467 48 H 6.716247 8.127396 9.939397 8.087607 5.699716 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950672 2.521464 0.000000 44 H 4.457451 5.962411 4.521259 0.000000 45 H 4.539035 7.172136 6.078915 1.773605 0.000000 46 H 3.520104 6.447622 6.092916 4.761678 4.400297 47 H 4.914598 6.921831 6.018978 4.921190 4.846918 48 H 3.562737 5.185052 4.589822 4.430096 4.751008 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329306 0.0729435 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5995329436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5570830166 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000042 -0.000011 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3643 3432. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1365 254. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000928 0.000000808 0.000000968 2 9 0.000000216 0.000000557 0.000000756 3 9 0.000000458 0.000000444 -0.000000177 4 8 0.000000927 0.000000527 0.000001399 5 7 -0.000000330 0.000002298 -0.000000085 6 7 0.000001923 -0.000000499 0.000000746 7 7 0.000000498 -0.000000538 0.000001860 8 7 0.000000169 -0.000000763 -0.000000472 9 7 -0.000000810 -0.000001068 -0.000002407 10 6 0.000000062 -0.000000172 -0.000000061 11 6 -0.000000107 -0.000001777 -0.000000117 12 6 0.000001825 0.000000069 -0.000002393 13 6 -0.000000690 0.000000062 0.000000510 14 6 -0.000000286 0.000000228 -0.000001061 15 6 -0.000000913 0.000000437 -0.000000541 16 6 -0.000000796 0.000000267 -0.000000506 17 6 0.000000204 -0.000000544 -0.000000214 18 6 -0.000000115 0.000000861 0.000000387 19 6 0.000000668 -0.000002945 0.000000327 20 6 -0.000001547 -0.000000275 0.000000586 21 6 -0.000000003 -0.000000466 -0.000000177 22 6 -0.000000730 -0.000001408 -0.000000990 23 6 0.000000390 -0.000001048 -0.000001081 24 6 0.000000249 -0.000000861 -0.000000164 25 6 0.000000446 -0.000001620 -0.000000880 26 6 -0.000001410 0.000001666 -0.000000347 27 6 0.000000225 0.000000432 0.000000071 28 6 -0.000000584 0.000001616 0.000000577 29 6 -0.000000372 0.000000973 0.000000338 30 6 -0.000000069 0.000000613 0.000001281 31 6 0.000001298 0.000001025 0.000000246 32 1 0.000000698 -0.000000517 0.000000987 33 1 0.000000249 0.000000990 0.000000872 34 1 0.000000204 -0.000000323 -0.000000339 35 1 0.000000086 0.000000553 0.000000526 36 1 0.000000066 -0.000000538 -0.000000480 37 1 0.000000071 -0.000000994 -0.000000383 38 1 -0.000000010 -0.000001339 -0.000000369 39 1 0.000000003 -0.000001336 -0.000001001 40 1 0.000000006 -0.000000284 -0.000001282 41 1 0.000000012 0.000000482 0.000000113 42 1 0.000000103 0.000001487 0.000000350 43 1 -0.000000175 0.000001503 0.000000921 44 1 -0.000000147 0.000000326 0.000000857 45 1 -0.000000267 -0.000000946 0.000001638 46 1 -0.000000462 0.000000349 -0.000000467 47 1 -0.000000152 0.000001043 -0.000000384 48 1 -0.000000159 0.000000644 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002945 RMS 0.000000870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001729 RMS 0.000000442 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= 9.46D-11 DEPred=-1.60D-11 R=-5.91D+00 Trust test=-5.91D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00001 0.00158 0.00296 0.00371 0.00386 Eigenvalues --- 0.00524 0.00673 0.00814 0.00982 0.01180 Eigenvalues --- 0.01422 0.01525 0.01700 0.01770 0.01815 Eigenvalues --- 0.01900 0.01980 0.02033 0.02107 0.02131 Eigenvalues --- 0.02148 0.02181 0.02211 0.02232 0.02245 Eigenvalues --- 0.02286 0.02335 0.02403 0.02595 0.02637 Eigenvalues --- 0.02926 0.03345 0.03397 0.04107 0.04190 Eigenvalues --- 0.04509 0.04814 0.05048 0.05347 0.05424 Eigenvalues --- 0.05510 0.05573 0.05848 0.06182 0.06974 Eigenvalues --- 0.07428 0.07754 0.08258 0.08643 0.10605 Eigenvalues --- 0.11776 0.12228 0.13618 0.13856 0.14205 Eigenvalues --- 0.14555 0.14734 0.15088 0.15283 0.15415 Eigenvalues --- 0.15629 0.15715 0.15868 0.16051 0.16130 Eigenvalues --- 0.16411 0.16820 0.17299 0.18242 0.18990 Eigenvalues --- 0.19633 0.20765 0.20973 0.21563 0.21931 Eigenvalues --- 0.21980 0.22641 0.22819 0.23139 0.23670 Eigenvalues --- 0.24275 0.24400 0.24702 0.25551 0.26882 Eigenvalues --- 0.27618 0.27794 0.29000 0.29121 0.30071 Eigenvalues --- 0.30630 0.31790 0.32275 0.32819 0.33297 Eigenvalues --- 0.33652 0.34133 0.34331 0.34539 0.34548 Eigenvalues --- 0.35001 0.35354 0.35437 0.35497 0.35568 Eigenvalues --- 0.35632 0.35864 0.36092 0.36438 0.36500 Eigenvalues --- 0.37012 0.37746 0.38294 0.39026 0.40394 Eigenvalues --- 0.40840 0.41356 0.42479 0.43333 0.44002 Eigenvalues --- 0.44201 0.45247 0.46380 0.46642 0.46918 Eigenvalues --- 0.47752 0.47861 0.48438 0.49679 0.49869 Eigenvalues --- 0.50399 0.51538 0.52845 0.55016 0.57989 Eigenvalues --- 0.59628 0.64120 1.26465 Eigenvalue 1 is 1.30D-05 Eigenvector: D13 D57 D59 D58 D54 1 0.24892 0.21714 0.21576 0.20784 0.20225 D56 D55 D38 D60 D62 1 0.20086 0.19294 -0.18641 0.17446 0.17308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 177 176 175 174 173 RFO step: Lambda=-1.01126693D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05012 0.52771 0.38357 0.00430 0.03429 Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 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3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14067 0.00000 0.00000 0.00001 0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13053 D113 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14120 D114 -0.00108 0.00000 -0.00001 0.00000 -0.00001 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.740812D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988513 7.925143 6.666743 2 9 0 -2.032085 10.800169 2.837391 3 9 0 2.387630 9.510131 -0.021466 4 8 0 1.075915 8.398684 4.442607 5 7 0 1.120331 11.153809 5.092955 6 7 0 2.125797 10.890921 5.957508 7 7 0 2.739738 12.499677 4.489648 8 7 0 -0.505162 7.357796 6.483465 9 7 0 3.779325 4.284831 11.994642 10 6 0 3.068380 11.722536 5.555554 11 6 0 1.508211 12.107760 4.225959 12 6 0 -0.107254 10.392669 5.135217 13 6 0 -0.066056 9.168015 4.179966 14 6 0 -1.360498 8.308930 4.362927 15 6 0 -1.357683 7.090947 3.428087 16 6 0 -1.491119 7.853074 5.792517 17 6 0 -2.205371 7.240689 8.035366 18 6 0 -0.886393 7.012499 7.763401 19 6 0 2.993020 4.750048 11.280911 20 6 0 0.113068 6.438015 8.683197 21 6 0 -0.104037 6.415765 10.065683 22 6 0 0.834627 5.860889 10.920556 23 6 0 2.016611 5.324485 10.398244 24 6 0 2.249152 5.351234 9.019392 25 6 0 1.301620 5.904917 8.172555 26 6 0 0.048615 9.657477 2.738922 27 6 0 1.174549 9.344557 1.979864 28 6 0 1.292223 9.826369 0.686058 29 6 0 0.322374 10.622782 0.099422 30 6 0 -0.806471 10.941951 0.845714 31 6 0 -0.921981 10.458239 2.137368 32 1 0 4.026192 11.775181 6.052837 33 1 0 0.868656 12.478506 3.437747 34 1 0 0.945600 7.984812 5.312579 35 1 0 -2.220455 8.939512 4.125043 36 1 0 -2.753221 7.027895 8.941037 37 1 0 -1.004634 6.851798 10.484423 38 1 0 0.662282 5.848884 11.990681 39 1 0 3.167269 4.937625 8.618030 40 1 0 1.476129 5.923214 7.103263 41 1 0 1.956073 8.733251 2.410511 42 1 0 0.450903 10.983005 -0.913982 43 1 0 -1.596981 11.561133 0.438698 44 1 0 -0.943548 11.046092 4.882746 45 1 0 -0.223648 10.055644 6.165880 46 1 0 -0.469850 6.482160 3.610060 47 1 0 -2.246592 6.478270 3.596296 48 1 0 -1.352102 7.411017 2.383735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726239 5.419516 0.000000 4 O 4.657316 4.243055 4.783708 0.000000 5 N 5.457444 3.892347 5.519514 2.831191 0.000000 6 N 5.954412 5.199169 6.141928 3.099746 1.351859 7 N 7.647154 5.328094 5.423238 4.425908 2.190392 8 N 2.553920 5.241688 7.437401 2.783587 4.357232 9 N 9.351044 12.652169 13.176777 9.014735 10.093879 10 C 7.234700 5.852685 6.038320 4.031943 2.081427 11 C 6.608497 4.021395 5.055856 3.740463 1.346163 12 C 4.090954 3.025068 5.796094 2.419829 1.445022 13 C 4.033552 2.886470 4.877464 1.401766 2.486855 14 C 2.846979 2.997427 5.891881 2.439368 3.844580 15 C 3.720803 3.816029 5.637308 2.943098 5.041745 16 C 1.735412 4.208419 7.182822 2.951205 4.266605 17 C 1.718988 6.302292 9.547700 5.001570 5.918664 18 C 2.540568 6.318594 8.806904 4.098760 5.320590 19 C 8.194541 11.539007 12.278787 7.984374 9.099775 20 C 3.987160 7.602863 9.506981 4.770105 6.011916 21 C 4.706508 8.671135 10.841314 6.078095 6.976831 22 C 6.080499 9.897075 11.638584 6.961497 7.877662 23 C 6.763046 10.175538 11.235108 6.767956 7.932870 24 C 6.292304 9.286389 9.952523 5.622312 7.096550 25 C 4.975342 7.971265 9.017703 4.492475 6.088322 26 C 5.258603 2.375869 3.621111 2.354240 2.988153 27 C 6.427492 3.624454 2.346125 2.639982 3.601066 28 C 7.596575 4.077688 1.341833 4.024516 4.605691 29 C 7.833832 3.615441 2.349019 4.937377 5.084693 30 C 6.909907 2.342864 3.606160 4.790534 4.668673 31 C 5.585907 1.356201 4.063619 3.680690 3.659283 32 H 8.025319 6.927660 6.686740 4.764211 3.122739 33 H 6.785078 3.404635 4.804653 4.206858 2.134918 34 H 4.161077 4.787422 5.732198 0.972175 3.181401 35 H 2.842375 2.270590 6.225239 3.355503 4.123206 36 H 2.456182 7.211421 10.626209 6.064422 6.843633 37 H 4.434245 8.667317 11.355522 6.574578 7.217388 38 H 6.781111 10.749770 12.675694 7.977844 8.713820 39 H 7.115226 9.737479 9.805944 5.812646 7.433509 40 H 4.912362 7.368170 8.028610 3.656120 5.614896 41 H 6.574000 4.512182 2.589266 2.239649 3.708514 42 H 8.868342 4.502384 2.591689 5.980167 6.046536 43 H 7.344749 2.553842 4.505052 5.759926 5.404796 44 H 4.135801 2.329994 6.124314 3.358678 2.077351 45 H 3.526241 3.860519 6.737923 2.721039 2.040445 46 H 4.215350 4.656479 5.524652 2.599151 5.152860 47 H 3.474411 4.393263 6.614862 3.929794 5.952884 48 H 4.613710 3.486335 4.916998 3.333123 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436390 6.398721 0.000000 9 N 9.100636 11.175392 7.627124 0.000000 10 C 1.319702 1.359451 5.716833 9.863405 0.000000 11 C 2.204625 1.319010 5.631356 11.256492 2.085748 12 C 2.431242 3.600223 3.344632 9.973109 3.468412 13 C 3.306401 4.366733 2.962401 9.985070 4.271125 14 C 4.622080 5.864329 2.476477 10.042621 5.717520 15 C 5.742161 6.868052 3.183290 10.375404 6.750390 16 C 4.726290 6.417830 1.301853 8.886861 5.984807 17 C 6.033299 8.042585 2.304955 7.760770 7.351793 18 C 5.232274 7.346796 1.379421 6.863855 6.534467 19 C 8.173189 10.307383 6.484837 1.159360 9.022249 20 C 5.595429 7.824896 2.463133 5.389185 6.814850 21 C 6.471189 8.728872 3.725669 4.831383 7.652929 22 C 7.183327 9.437135 4.870681 3.508400 8.254199 23 C 7.121606 9.322972 5.081258 2.595482 8.092770 24 C 6.330757 8.476998 4.247759 3.511519 7.298137 25 C 5.517784 7.689138 2.868509 4.834465 6.619277 26 C 4.024347 4.287806 4.429087 11.333662 4.617019 27 C 4.372388 4.324768 5.201065 11.518745 4.693287 28 C 5.442086 4.869206 6.552433 12.836604 5.519255 29 C 6.135259 5.351678 7.218099 13.914611 6.206398 30 C 5.893322 5.317928 6.687391 13.771179 6.148689 31 C 4.906082 4.807169 5.354908 12.545083 5.404204 32 H 2.098214 2.150214 6.342862 9.564065 1.080493 33 H 3.232650 2.146600 6.114364 12.199540 3.145693 34 H 3.202229 4.927489 1.966935 8.146768 4.305324 35 H 5.104492 6.116472 3.317561 10.935905 6.145190 36 H 6.901393 8.940238 3.346978 7.715119 8.209274 37 H 6.826937 9.047440 4.063639 5.635278 8.037865 38 H 7.997698 10.237888 5.828307 3.487440 9.038802 39 H 6.603392 8.626178 4.888798 3.493174 7.444700 40 H 5.139352 7.188710 2.523428 5.649301 6.209896 41 H 4.155182 4.372974 4.953637 10.722326 4.479325 42 H 7.073268 6.061210 8.293276 14.918998 7.018047 43 H 6.690705 6.008177 7.443073 14.676141 6.926317 44 H 3.255775 3.979199 4.044504 10.890328 4.123810 45 H 2.502199 4.191027 2.731025 9.126914 3.740117 46 H 5.628950 6.876456 3.004071 9.653236 6.615555 47 H 6.645645 7.868857 3.484521 10.566697 7.719452 48 H 6.080903 6.860939 4.186637 11.334643 6.941923 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335047 1.553699 0.000000 14 C 4.762286 2.551278 1.564315 0.000000 15 C 5.832527 3.921637 2.558873 1.535388 0.000000 16 C 5.436216 2.965918 2.521942 1.506184 2.487804 17 C 7.210455 4.769480 4.812002 3.916855 4.687005 18 C 6.649008 4.352006 4.261480 3.669977 4.361561 19 C 10.301112 8.900586 8.905043 8.915001 9.277675 20 C 7.345706 5.317518 5.269163 4.933199 5.495963 21 C 8.312673 6.334452 6.497537 6.138745 6.788607 22 C 9.181216 7.409070 7.562001 7.335800 7.902933 23 C 9.185227 7.608991 7.601132 7.532385 7.942879 24 C 8.317249 6.786422 6.583923 6.592435 6.877394 25 C 7.354832 5.599131 5.334709 5.232534 5.566735 26 C 3.216456 2.511380 1.526214 2.538026 3.006610 27 C 3.576531 3.563399 2.531939 3.630149 3.686232 28 C 4.216906 4.698323 3.806014 4.781100 4.692895 29 C 4.543091 5.059324 4.349490 5.134535 5.135803 30 C 4.259451 4.380690 3.848675 4.428379 4.669338 31 C 3.604021 3.107278 2.563101 3.124890 3.632416 32 H 3.128629 4.454070 5.201101 6.624736 7.603780 33 H 1.080631 2.860860 3.519081 4.817723 5.829449 34 H 4.300695 2.633958 1.925157 2.514952 3.107317 35 H 4.893970 2.756399 2.167179 1.092588 2.155763 36 H 8.136141 5.727749 5.871011 4.953768 5.687189 37 H 8.550315 6.477427 6.781737 6.302585 7.069208 38 H 10.008997 8.260481 8.517885 8.265959 8.884874 39 H 8.570507 7.253275 6.931595 7.069107 7.214395 40 H 6.821181 5.133842 4.631710 4.609505 4.785500 41 H 3.857946 3.799343 2.721948 3.871902 3.835832 42 H 5.366747 6.103510 5.432287 6.186891 6.105134 43 H 4.927918 5.063782 4.697641 5.102189 5.382962 44 H 2.751296 1.090912 2.188850 2.817111 4.234467 45 H 3.312674 1.090596 2.180958 2.755736 4.191775 46 H 5.994951 4.213035 2.775186 2.167291 1.091780 47 H 6.796042 4.718852 3.511429 2.173523 1.092623 48 H 5.799533 4.243884 2.822659 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736843 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716970 3.036164 2.503732 3.720638 1.399606 22 C 5.972828 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203860 4.268398 1.436124 2.793709 24 C 5.537287 4.937724 3.764167 2.455450 2.420118 25 C 4.154430 3.755275 2.486271 3.722422 1.399144 26 C 3.866664 6.242887 5.754610 10.281923 6.760436 27 C 4.885348 7.247015 6.567745 10.532133 7.383048 28 C 6.141401 8.539978 7.921680 11.870663 8.765020 29 C 6.585694 8.989286 8.557560 12.909184 9.551821 30 C 5.872032 8.206544 7.956216 12.714917 9.086095 31 C 4.524479 6.840036 6.597472 11.468001 7.751219 32 H 6.774319 7.957663 7.052847 8.817748 7.121563 33 H 5.701588 7.617248 7.188095 11.214152 8.035745 34 H 2.487025 4.230355 3.210626 7.090600 3.800889 35 H 2.119610 4.263432 4.327904 9.794813 5.699086 36 H 3.490989 1.079658 2.207286 6.609302 2.937695 37 H 4.822157 2.755155 2.728326 4.586173 2.159835 38 H 6.860842 5.079869 4.649977 2.672742 3.404138 39 H 6.179316 5.874424 4.633321 2.675160 3.403463 40 H 3.774517 4.019701 2.683996 4.596740 2.149220 41 H 4.908748 7.154324 6.300320 9.778812 6.929024 42 H 7.651473 10.057413 9.635884 13.929376 10.624354 43 H 6.513393 8.760465 8.651375 13.601933 9.856084 44 H 3.364949 5.100226 4.956946 9.801696 6.065825 45 H 2.568501 3.917420 3.500291 8.041134 4.420125 46 H 2.772276 4.813599 4.207733 8.592650 5.106708 47 H 2.698928 4.504256 4.415915 9.460105 5.607689 48 H 3.440136 5.718218 5.414473 10.252833 6.540389 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786655 2.423851 1.398579 0.000000 25 C 2.412627 2.787746 2.408693 1.386187 0.000000 26 C 8.013328 9.053785 9.017374 7.926562 6.721317 27 C 8.694428 9.601430 9.366919 8.164334 7.084963 28 C 10.077655 10.985416 10.729317 9.507207 8.451362 29 C 10.826226 11.833637 11.705047 10.538859 9.401737 30 C 10.295028 11.402317 11.435757 10.363491 9.137744 31 C 8.936935 10.068052 10.160355 9.137824 7.880395 32 H 7.866706 8.298169 8.033209 7.295574 6.810029 33 H 9.035071 9.989316 10.047206 9.157430 8.112826 34 H 5.114259 5.997730 5.838526 4.730268 3.554177 35 H 6.792623 8.061665 8.388933 7.537093 6.164100 36 H 2.942398 4.260640 5.270328 5.276463 4.277076 37 H 1.084686 2.134244 3.386449 3.871063 3.400018 38 H 2.148072 1.083981 2.155239 3.405050 3.871689 39 H 3.870664 3.405181 2.154724 1.084022 2.148196 40 H 3.393444 3.871322 3.392270 2.143892 1.083593 41 H 8.259326 9.051462 8.684885 7.429754 6.452049 42 H 11.904650 12.901147 12.745067 11.559518 10.443938 43 H 11.017375 12.176816 12.294161 11.268713 10.010356 44 H 7.000539 8.154961 8.480569 7.728944 6.503484 45 H 5.335869 6.428286 6.731681 6.032308 4.856102 46 H 6.466321 7.451912 7.321349 6.158964 4.928254 47 H 6.815234 7.969934 8.110032 7.133855 5.818994 48 H 7.846052 8.947737 8.940593 7.825834 6.543778 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442392 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593552 5.534339 6.330463 7.105592 7.152834 33 H 3.019773 3.469962 3.845131 3.858309 3.447563 34 H 3.197828 3.606704 4.991611 5.875739 5.636249 35 H 2.754176 4.036324 4.995202 5.050248 4.094278 36 H 7.295973 8.321792 9.609461 10.027794 9.200213 37 H 8.305055 9.126347 10.494359 11.127870 10.472503 38 H 10.023822 10.615959 12.000487 12.818255 12.341266 39 H 8.158855 8.213235 9.504304 10.629258 10.594878 40 H 5.918614 6.168124 7.513252 8.512983 8.339958 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403310 2.146102 1.083175 2.163147 43 H 3.409241 3.869081 3.379067 2.163223 1.083493 44 H 2.740186 3.975963 4.909030 4.966078 4.040701 45 H 3.460738 4.470272 5.690244 6.117327 5.424886 46 H 3.333216 3.681698 4.778956 5.486069 5.257818 47 H 4.013779 4.746858 5.674722 6.000391 5.437288 48 H 2.671095 3.207125 3.963393 4.282218 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445902 0.000000 33 H 2.996472 4.159735 0.000000 34 H 4.437078 4.940134 4.869723 0.000000 35 H 2.818407 7.125869 4.747575 3.513631 0.000000 36 H 7.836492 8.765778 8.550635 5.269030 5.208831 37 H 9.093215 8.317923 9.210032 5.642260 6.802829 38 H 10.992898 9.038521 10.823454 7.017086 8.929189 39 H 9.444476 7.353240 9.433125 5.014695 8.076485 40 H 7.139852 6.469291 7.535044 2.781761 5.624285 41 H 3.366509 5.177380 4.032943 3.162786 4.519464 42 H 3.386876 7.870629 4.620453 6.928488 6.058365 43 H 2.134826 7.948865 3.989390 6.558164 4.566264 44 H 2.807692 5.157421 2.724686 3.622854 2.577263 45 H 4.108365 4.585926 3.808687 2.526581 3.065617 46 H 4.264088 7.361903 6.146337 2.675824 3.060785 47 H 4.441083 8.569695 6.762599 3.924970 2.517532 48 H 3.087274 7.838003 5.632242 3.766538 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286952 4.955023 4.298851 0.000000 40 H 4.741850 4.295194 4.955272 2.475047 0.000000 41 H 8.230034 8.803051 10.088266 7.376115 5.490772 42 H 11.091921 12.211023 13.890075 11.609673 9.535659 43 H 9.704479 11.110594 13.083668 11.552940 9.254543 44 H 5.990872 6.998186 8.950553 8.256181 6.085180 45 H 4.823640 5.433634 7.239475 6.611012 4.565623 46 H 5.825026 6.905034 8.480423 6.379184 4.037540 47 H 5.396760 7.009156 8.906367 7.543294 5.144469 48 H 6.716259 8.127399 9.939387 8.087572 5.699684 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457463 5.962426 4.521262 0.000000 45 H 4.539020 7.172131 6.078911 1.773605 0.000000 46 H 3.520147 6.447662 6.092941 4.761680 4.400298 47 H 4.914613 6.921830 6.018964 4.921166 4.846924 48 H 3.562730 5.185061 4.589836 4.430095 4.751009 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5994710147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5570210268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000016 0.000004 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 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 0.000000313 0.000000171 -0.000000280 2 9 -0.000000337 0.000001080 0.000000724 3 9 -0.000000836 0.000001305 0.000000597 4 8 -0.000001027 0.000000598 -0.000000362 5 7 -0.000000729 -0.000001258 0.000000937 6 7 -0.000000507 -0.000000008 -0.000000051 7 7 0.000000523 -0.000000010 0.000000548 8 7 -0.000000605 0.000000063 -0.000000341 9 7 0.000000305 -0.000001950 -0.000000551 10 6 0.000000811 -0.000000064 0.000000486 11 6 0.000000948 0.000000344 0.000000823 12 6 0.000001147 0.000000519 0.000000798 13 6 0.000000508 -0.000000007 0.000000407 14 6 -0.000000079 -0.000000053 0.000000223 15 6 -0.000000023 0.000000561 -0.000000406 16 6 0.000000143 0.000000275 0.000000092 17 6 0.000000262 -0.000000374 -0.000000088 18 6 0.000000207 -0.000000356 -0.000000136 19 6 -0.000000958 -0.000001642 -0.000001824 20 6 0.000000359 -0.000000838 -0.000000452 21 6 0.000000410 -0.000001126 -0.000000776 22 6 0.000000054 -0.000001228 -0.000001009 23 6 0.000000129 -0.000001137 -0.000000403 24 6 -0.000000571 -0.000000921 -0.000000520 25 6 -0.000000868 -0.000000389 -0.000000383 26 6 0.000000430 0.000000096 0.000000800 27 6 -0.000000160 0.000000593 0.000000290 28 6 0.000000434 0.000000917 -0.000000806 29 6 -0.000000180 0.000000949 0.000000822 30 6 0.000000186 0.000001083 0.000000144 31 6 0.000000259 0.000001017 0.000000175 32 1 0.000000627 -0.000000649 0.000000582 33 1 0.000000381 0.000000312 0.000000923 34 1 -0.000000024 -0.000000010 -0.000000379 35 1 -0.000000186 0.000000550 0.000000256 36 1 -0.000000219 -0.000000344 -0.000000012 37 1 0.000000005 -0.000000926 -0.000000278 38 1 0.000000058 -0.000001479 -0.000000601 39 1 -0.000000297 -0.000000997 -0.000000914 40 1 -0.000000391 -0.000000449 -0.000000514 41 1 -0.000000155 0.000000318 -0.000000084 42 1 -0.000000039 0.000001254 0.000000663 43 1 0.000000261 0.000001342 0.000000806 44 1 0.000000472 0.000000404 0.000000575 45 1 0.000000309 0.000000076 0.000000127 46 1 -0.000000580 0.000000686 -0.000000340 47 1 -0.000000456 0.000000727 -0.000000231 48 1 -0.000000314 0.000000974 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001950 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001112 RMS 0.000000211 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= -1.84D-10 DEPred=-1.74D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00003 0.00232 0.00270 0.00400 0.00466 Eigenvalues --- 0.00664 0.00826 0.00838 0.01084 0.01439 Eigenvalues --- 0.01454 0.01744 0.01753 0.01844 0.01878 Eigenvalues --- 0.01968 0.02041 0.02085 0.02152 0.02170 Eigenvalues --- 0.02191 0.02204 0.02228 0.02262 0.02283 Eigenvalues --- 0.02356 0.02384 0.02442 0.02649 0.02726 Eigenvalues --- 0.02976 0.03565 0.03700 0.04314 0.04667 Eigenvalues --- 0.04866 0.05084 0.05138 0.05436 0.05525 Eigenvalues --- 0.05589 0.05754 0.06369 0.06684 0.07242 Eigenvalues --- 0.07810 0.08217 0.08349 0.08727 0.11023 Eigenvalues --- 0.11578 0.12687 0.13783 0.13806 0.14704 Eigenvalues --- 0.14781 0.15052 0.15185 0.15351 0.15493 Eigenvalues --- 0.15675 0.15731 0.15951 0.16023 0.16213 Eigenvalues --- 0.16530 0.17475 0.18182 0.18886 0.19794 Eigenvalues --- 0.20525 0.21020 0.21088 0.21752 0.22188 Eigenvalues --- 0.22319 0.22549 0.22907 0.23695 0.24119 Eigenvalues --- 0.24481 0.24732 0.25672 0.26868 0.27237 Eigenvalues --- 0.27561 0.28432 0.29063 0.30495 0.30868 Eigenvalues --- 0.30912 0.31407 0.32704 0.33064 0.33894 Eigenvalues --- 0.34046 0.34062 0.34487 0.34685 0.34989 Eigenvalues --- 0.35189 0.35349 0.35420 0.35502 0.35592 Eigenvalues --- 0.35681 0.35878 0.36230 0.36632 0.36836 Eigenvalues --- 0.37667 0.37887 0.39157 0.39702 0.40680 Eigenvalues --- 0.41252 0.41557 0.42402 0.43449 0.43919 Eigenvalues --- 0.44947 0.45670 0.46439 0.46605 0.47240 Eigenvalues --- 0.47900 0.48091 0.49010 0.50281 0.50466 Eigenvalues --- 0.51573 0.52191 0.53548 0.54954 0.58278 Eigenvalues --- 0.59428 0.64983 1.27330 Eigenvalue 1 is 2.97D-05 Eigenvector: D13 D56 D54 D59 D57 1 0.30138 0.22976 0.22789 0.22141 0.21955 D55 D58 D17 D62 D60 1 0.21604 0.20770 -0.19158 0.18423 0.18237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 178 177 176 175 174 RFO step: Lambda=-2.04594598D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.28350 0.07678 0.30006 0.32756 0.01209 Iteration 1 RMS(Cart)= 0.00001810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89864 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00001 0.00001 1.91668 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14170 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 -0.00001 2.11200 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00001 0.00001 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 0.00000 -0.00001 3.14010 A85 3.14382 0.00000 0.00000 0.00000 -0.00001 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12912 0.00000 -0.00001 0.00000 -0.00001 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00839 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21050 0.00000 0.00000 0.00000 0.00000 1.21050 D6 -0.90692 0.00000 0.00000 0.00000 0.00000 -0.90692 D7 -3.00544 0.00000 0.00000 0.00000 0.00000 -3.00545 D8 0.00667 0.00000 0.00000 -0.00001 -0.00001 0.00666 D9 3.08189 0.00000 0.00001 0.00001 0.00002 3.08191 D10 -0.00845 0.00000 0.00000 0.00001 0.00001 -0.00844 D11 3.13698 0.00000 0.00000 -0.00001 -0.00001 3.13697 D12 -3.07601 0.00000 -0.00001 -0.00001 -0.00002 -3.07603 D13 0.06942 0.00000 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3.05054 D32 -1.11676 0.00000 -0.00001 0.00001 0.00000 -1.11676 D33 3.05486 0.00000 -0.00001 0.00000 0.00000 3.05486 D34 -1.10339 0.00000 -0.00001 0.00001 0.00000 -1.10340 D35 1.01249 0.00000 -0.00001 0.00001 0.00000 1.01249 D36 -1.13294 0.00000 -0.00001 0.00001 0.00000 -1.13294 D37 0.99199 0.00000 -0.00001 0.00001 0.00000 0.99199 D38 3.10787 0.00000 -0.00001 0.00001 0.00000 3.10788 D39 -1.02884 0.00000 0.00000 0.00001 0.00001 -1.02884 D40 1.10300 0.00000 0.00000 0.00000 0.00000 1.10300 D41 -3.11762 0.00000 0.00000 0.00000 0.00000 -3.11761 D42 3.13694 0.00000 0.00000 0.00001 0.00000 3.13694 D43 -1.01441 0.00000 0.00000 0.00000 0.00000 -1.01441 D44 1.04816 0.00000 0.00000 0.00000 0.00000 1.04816 D45 1.03324 0.00000 0.00000 0.00001 0.00000 1.03324 D46 -3.11811 0.00000 0.00000 0.00000 0.00000 -3.11811 D47 -1.05554 0.00000 0.00000 0.00000 0.00000 -1.05554 D48 -0.03567 0.00000 -0.00001 -0.00001 -0.00001 -0.03568 D49 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14106 D50 2.03798 0.00000 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0.00001 0.00001 -3.11392 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 -0.00001 -0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 -0.00001 0.00000 0.00864 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00001 0.00000 3.13955 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00001 0.00001 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00001 0.00281 D101 -3.10663 0.00000 0.00000 -0.00001 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 -0.00001 0.00000 0.02492 D103 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D104 3.13224 0.00000 0.00000 -0.00001 -0.00001 3.13224 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02619 D106 3.10459 0.00000 0.00000 0.00001 0.00001 3.10459 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00184 0.00000 0.00000 0.00001 0.00001 -0.00182 D109 3.14068 0.00000 0.00000 0.00000 -0.00001 3.14067 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00922 0.00000 0.00000 -0.00001 -0.00001 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00001 0.00002 -3.14118 D114 -0.00109 0.00000 0.00000 0.00001 0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.923382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988516 7.925136 6.666741 2 9 0 -2.032090 10.800166 2.837386 3 9 0 2.387638 9.510145 -0.021461 4 8 0 1.075916 8.398691 4.442603 5 7 0 1.120347 11.153816 5.092938 6 7 0 2.125814 10.890938 5.957492 7 7 0 2.739741 12.499700 4.489634 8 7 0 -0.505159 7.357809 6.483478 9 7 0 3.779317 4.284806 11.994647 10 6 0 3.068392 11.722560 5.555537 11 6 0 1.508216 12.107777 4.225948 12 6 0 -0.107242 10.392682 5.135210 13 6 0 -0.066054 9.168020 4.179965 14 6 0 -1.360496 8.308935 4.362932 15 6 0 -1.357680 7.090946 3.428101 16 6 0 -1.491115 7.853082 5.792523 17 6 0 -2.205375 7.240688 8.035369 18 6 0 -0.886395 7.012507 7.763411 19 6 0 2.993014 4.750019 11.280910 20 6 0 0.113062 6.438015 8.683207 21 6 0 -0.104047 6.415742 10.065691 22 6 0 0.834615 5.860855 10.920560 23 6 0 2.016604 5.324462 10.398247 24 6 0 2.249149 5.351234 9.019397 25 6 0 1.301617 5.904928 8.172565 26 6 0 0.048613 9.657478 2.738920 27 6 0 1.174552 9.344565 1.979865 28 6 0 1.292222 9.826369 0.686056 29 6 0 0.322363 10.622763 0.099413 30 6 0 -0.806481 10.941933 0.845704 31 6 0 -0.921985 10.458233 2.137363 32 1 0 4.026201 11.775217 6.052826 33 1 0 0.868658 12.478511 3.437732 34 1 0 0.945607 7.984822 5.312576 35 1 0 -2.220456 8.939512 4.125048 36 1 0 -2.753234 7.027888 8.941033 37 1 0 -1.004643 6.851771 10.484436 38 1 0 0.662267 5.848834 11.990684 39 1 0 3.167271 4.937638 8.618033 40 1 0 1.476132 5.923240 7.103272 41 1 0 1.956083 8.733271 2.410518 42 1 0 0.450887 10.982976 -0.913996 43 1 0 -1.596994 11.561111 0.438686 44 1 0 -0.943533 11.046108 4.882742 45 1 0 -0.223628 10.055662 6.165877 46 1 0 -0.469839 6.482171 3.610063 47 1 0 -2.246581 6.478262 3.596327 48 1 0 -1.352119 7.411013 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726243 5.419516 0.000000 4 O 4.657323 4.243054 4.783702 0.000000 5 N 5.457471 3.892358 5.519489 2.831188 0.000000 6 N 5.954443 5.199179 6.141906 3.099753 1.351858 7 N 7.647180 5.328106 5.423227 4.425923 2.190391 8 N 2.553920 5.241691 7.437409 2.783596 4.357240 9 N 9.351051 12.652186 13.176790 9.014755 10.093910 10 C 7.234731 5.852698 6.038304 4.031958 2.081428 11 C 6.608521 4.021407 5.055844 3.740473 1.346163 12 C 4.090979 3.025075 5.796080 2.419828 1.445022 13 C 4.033559 2.886471 4.877462 1.401765 2.486857 14 C 2.846978 2.997426 5.891885 2.439366 3.844586 15 C 3.720791 3.816030 5.637323 2.943094 5.041748 16 C 1.735413 4.208419 7.182826 2.951207 4.266615 17 C 1.718989 6.302296 9.547707 5.001581 5.918691 18 C 2.540569 6.318599 8.806913 4.098773 5.320609 19 C 8.194549 11.539023 12.278798 7.984392 9.099807 20 C 3.987161 7.602871 9.506993 4.770122 6.011941 21 C 4.706517 8.671154 10.841331 6.078118 6.976873 22 C 6.080507 9.897095 11.638600 6.961520 7.877706 23 C 6.763053 10.175553 11.235120 6.767974 7.932903 24 C 6.292305 9.286395 9.952529 5.622323 7.096565 25 C 4.975339 7.971267 9.017709 4.492484 6.088332 26 C 5.258606 2.375869 3.621111 2.354237 2.988151 27 C 6.427497 3.624454 2.346125 2.639978 3.601049 28 C 7.596578 4.077690 1.341831 4.024512 4.605679 29 C 7.833831 3.615442 2.349019 4.937372 5.084693 30 C 6.909906 2.342864 3.606160 4.790530 4.668679 31 C 5.585910 1.356202 4.063618 3.680686 3.659287 32 H 8.025352 6.927674 6.686733 4.764234 3.122740 33 H 6.785095 3.404644 4.804634 4.206858 2.134917 34 H 4.161087 4.787422 5.732191 0.972174 3.181399 35 H 2.842371 2.270592 6.225246 3.355503 4.123217 36 H 2.456180 7.211424 10.626216 6.064435 6.843665 37 H 4.434260 8.667343 11.355544 6.574605 7.217438 38 H 6.781123 10.749796 12.675714 7.977870 8.713872 39 H 7.115224 9.737477 9.805942 5.812647 7.433509 40 H 4.912355 7.368162 8.028608 3.656117 5.614886 41 H 6.574007 4.512183 2.589265 2.239644 3.708487 42 H 8.868339 4.502384 2.591689 5.980162 6.046538 43 H 7.344747 2.553842 4.505052 5.759922 5.404804 44 H 4.135828 2.330005 6.124302 3.358678 2.077351 45 H 3.526275 3.860528 6.737911 2.721037 2.040444 46 H 4.215349 4.656473 5.524650 2.599140 5.152852 47 H 3.474385 4.393274 6.614884 3.929786 5.952887 48 H 4.613692 3.486332 4.917028 3.333129 5.240361 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436404 6.398736 0.000000 9 N 9.100676 11.175438 7.627127 0.000000 10 C 1.319703 1.359451 5.716851 9.863455 0.000000 11 C 2.204624 1.319011 5.631369 11.256530 2.085749 12 C 2.431244 3.600223 3.344640 9.973132 3.468415 13 C 3.306408 4.366746 2.962406 9.985085 4.271139 14 C 4.622090 5.864342 2.476480 10.042627 5.717534 15 C 5.742167 6.868066 3.183291 10.375398 6.750403 16 C 4.726305 6.417844 1.301854 8.886867 5.984824 17 C 6.033332 8.042612 2.304955 7.760778 7.351827 18 C 5.232301 7.346819 1.379421 6.863861 6.534496 19 C 8.173231 10.307431 6.484839 1.159360 9.022300 20 C 5.595464 7.824929 2.463133 5.389191 6.814889 21 C 6.471241 8.728922 3.725672 4.831385 7.652984 22 C 7.183382 9.437191 4.870684 3.508399 8.254260 23 C 7.121650 9.323018 5.081261 2.595484 8.092821 24 C 6.330782 8.477027 4.247757 3.511524 7.298170 25 C 5.517803 7.689161 2.868505 4.834471 6.619303 26 C 4.024349 4.287819 4.429092 11.333677 4.617029 27 C 4.372377 4.324770 5.201073 11.518760 4.693285 28 C 5.442079 4.869212 6.552440 12.836620 5.519255 29 C 6.135263 5.351697 7.218103 13.914627 6.206410 30 C 5.893329 5.317946 6.687394 13.771195 6.148703 31 C 4.906087 4.807182 5.354913 12.545098 5.404215 32 H 2.098216 2.150214 6.342884 9.564123 1.080494 33 H 3.232649 2.146602 6.114371 12.199571 3.145693 34 H 3.202236 4.927502 1.966946 8.146785 4.305338 35 H 5.104505 6.116487 3.317562 10.935911 6.145207 36 H 6.901434 8.940271 3.346978 7.715134 8.209315 37 H 6.826994 9.047494 4.063646 5.635275 8.037925 38 H 7.997762 10.237952 5.828311 3.487435 9.038872 39 H 6.603400 8.626195 4.888793 3.493181 7.444718 40 H 5.139350 7.188715 2.523419 5.649308 6.209902 41 H 4.155161 4.372966 4.953646 10.722339 4.479311 42 H 7.073273 6.061231 8.293279 14.919014 7.018060 43 H 6.690714 6.008195 7.443075 14.676157 6.926331 44 H 3.255773 3.979192 4.044512 10.890350 4.123807 45 H 2.502197 4.191022 2.731033 9.126933 3.740114 46 H 5.628948 6.876460 3.004082 9.653237 6.615559 47 H 6.645649 7.868870 3.484508 10.566668 7.719463 48 H 6.080917 6.860963 4.186641 11.334646 6.941946 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335058 1.553700 0.000000 14 C 4.762297 2.551286 1.564316 0.000000 15 C 5.832539 3.921642 2.558873 1.535387 0.000000 16 C 5.436227 2.965928 2.521944 1.506185 2.487800 17 C 7.210478 4.769502 4.812010 3.916856 4.686996 18 C 6.649028 4.352022 4.261488 3.669980 4.361557 19 C 10.301151 8.900610 8.905058 8.915007 9.277667 20 C 7.345734 5.317537 5.269174 4.933202 5.495957 21 C 8.312716 6.334485 6.497557 6.138754 6.788601 22 C 9.181263 7.409104 7.562021 7.335808 7.902925 23 C 9.185265 7.609017 7.601147 7.532391 7.942871 24 C 8.317272 6.786434 6.583929 6.592435 6.877384 25 C 7.354849 5.599138 5.334712 5.232532 5.566726 26 C 3.216466 2.511378 1.526213 2.538025 3.006612 27 C 3.576529 3.563389 2.531938 3.630152 3.686242 28 C 4.216908 4.698317 3.806014 4.781103 4.692902 29 C 4.543106 5.059323 4.349489 5.134531 5.135800 30 C 4.259467 4.380693 3.848674 4.428375 4.669336 31 C 3.604033 3.107280 2.563101 3.124889 3.632417 32 H 3.128630 4.454074 5.201119 6.624753 7.603799 33 H 1.080630 2.860856 3.519083 4.817727 5.829454 34 H 4.300703 2.633959 1.925156 2.514952 3.107313 35 H 4.893983 2.756411 2.167182 1.092588 2.155763 36 H 8.136169 5.727775 5.871020 4.953767 5.687176 37 H 8.550364 6.477468 6.781763 6.302599 7.069208 38 H 10.009052 8.260522 8.517910 8.265970 8.884867 39 H 8.570517 7.253275 6.931592 7.069102 7.214383 40 H 6.821181 5.133833 4.631702 4.609496 4.785490 41 H 3.857935 3.799329 2.721946 3.871909 3.835848 42 H 5.366763 6.103511 5.432286 6.186887 6.105130 43 H 4.927933 5.063786 4.697641 5.102185 5.382959 44 H 2.751289 1.090912 2.188853 2.817122 4.234478 45 H 3.312670 1.090597 2.180960 2.755746 4.191782 46 H 5.994953 4.213033 2.775179 2.167291 1.091779 47 H 6.796055 4.718857 3.511428 2.173521 1.092624 48 H 5.799553 4.243892 2.822665 2.173363 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226354 1.365920 0.000000 19 C 7.736847 6.615151 5.704513 0.000000 20 C 3.596088 2.537544 1.474781 4.229837 0.000000 21 C 4.716977 3.036169 2.503735 3.720642 1.399605 22 C 5.972835 4.412461 3.775681 2.454077 2.420641 23 C 6.317492 5.203867 4.268403 1.436125 2.793714 24 C 5.537286 4.937726 3.764168 2.455451 2.420121 25 C 4.154426 3.755273 2.486269 3.722425 1.399143 26 C 3.866665 6.242892 5.754617 10.281938 6.760447 27 C 4.885351 7.247022 6.567754 10.532146 7.383060 28 C 6.141403 8.539985 7.921688 11.870677 8.765032 29 C 6.585692 8.989287 8.557564 12.909198 9.551829 30 C 5.872030 8.206546 7.956220 12.714932 9.086104 31 C 4.524480 6.840041 6.597477 11.468015 7.751229 32 H 6.774340 7.957699 7.052879 8.817809 7.121607 33 H 5.701593 7.617265 7.188109 11.214184 8.035765 34 H 2.487030 4.230369 3.210641 7.090616 3.800907 35 H 2.119609 4.263430 4.327904 9.794819 5.699088 36 H 3.490989 1.079658 2.207288 6.609317 2.937699 37 H 4.822170 2.755166 2.728332 4.586174 2.159834 38 H 6.860850 5.079877 4.649982 2.672742 3.404140 39 H 6.179311 5.874425 4.633321 2.675161 3.403465 40 H 3.774507 4.019697 2.683992 4.596742 2.149220 41 H 4.908754 7.154333 6.300331 9.778823 6.929037 42 H 7.651470 10.057414 9.635888 13.929389 10.624363 43 H 6.513391 8.760466 8.651378 13.601947 9.856091 44 H 3.364961 5.100247 4.956960 9.801719 6.065843 45 H 2.568516 3.917448 3.500310 8.041156 4.420145 46 H 2.772280 4.813603 4.207740 8.592648 5.106713 47 H 2.698914 4.504230 4.415893 9.460074 5.607662 48 H 3.440131 5.718207 5.414470 10.252833 6.540388 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408038 1.399152 0.000000 24 C 2.786654 2.423848 1.398579 0.000000 25 C 2.412623 2.787743 2.408695 1.386188 0.000000 26 C 8.013347 9.053804 9.017389 7.926568 6.721320 27 C 8.694446 9.601448 9.366933 8.164341 7.084968 28 C 10.077673 10.985435 10.729332 9.507214 8.451367 29 C 10.826244 11.833655 11.705060 10.538863 9.401739 30 C 10.295046 11.402336 11.435772 10.363496 9.137745 31 C 8.936953 10.068072 10.160370 9.137829 7.880397 32 H 7.866766 8.298237 8.033269 7.295616 6.810062 33 H 9.035107 9.989356 10.047237 9.157446 8.112835 34 H 5.114282 5.997752 5.838544 4.730277 3.554186 35 H 6.792631 8.061673 8.388939 7.537092 6.164097 36 H 2.942409 4.260652 5.270341 5.276471 4.277079 37 H 1.084685 2.134242 3.386449 3.871061 3.400014 38 H 2.148074 1.083981 2.155238 3.405047 3.871686 39 H 3.870663 3.405179 2.154723 1.084022 2.148198 40 H 3.393442 3.871320 3.392271 2.143894 1.083594 41 H 8.259343 9.051479 8.684898 7.429761 6.452056 42 H 11.904667 12.901166 12.745081 11.559522 10.443940 43 H 11.017392 12.176835 12.294175 11.268717 10.010356 44 H 7.000571 8.154993 8.480592 7.728954 6.503489 45 H 5.335903 6.428320 6.731705 6.032317 4.856106 46 H 6.466324 7.451912 7.321348 6.158961 4.928254 47 H 6.815206 7.969902 8.110001 7.133825 5.818966 48 H 7.846050 8.947735 8.940593 7.825833 6.543777 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823777 2.428192 1.385288 0.000000 30 C 2.442392 2.786108 2.382127 1.390363 0.000000 31 C 1.394682 2.379186 2.721812 2.393473 1.384084 32 H 5.593567 5.534346 6.330472 7.105611 7.152852 33 H 3.019775 3.469951 3.845126 3.858318 3.447575 34 H 3.197825 3.606699 4.991606 5.875733 5.636246 35 H 2.754178 4.036329 4.995207 5.050248 4.094278 36 H 7.295978 8.321800 9.609468 10.027795 9.200215 37 H 8.305079 9.126370 10.494383 11.127894 10.472528 38 H 10.023845 10.615982 12.000511 12.818279 12.341291 39 H 8.158853 8.213233 9.504302 10.629254 10.594874 40 H 5.918607 6.168121 7.513248 8.512975 8.339949 41 H 2.144866 1.081635 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163147 43 H 3.409240 3.869079 3.379067 2.163223 1.083493 44 H 2.740185 3.975955 4.909026 4.966080 4.040706 45 H 3.460737 4.470264 5.690239 6.117328 5.424890 46 H 3.333205 3.681693 4.778947 5.486050 5.257803 47 H 4.013786 4.746872 5.674736 6.000397 5.437295 48 H 2.671106 3.207150 3.963413 4.282220 3.889820 31 32 33 34 35 31 C 0.000000 32 H 6.445916 0.000000 33 H 2.996479 4.159737 0.000000 34 H 4.437076 4.940155 4.869723 0.000000 35 H 2.818410 7.125887 4.747583 3.513632 0.000000 36 H 7.836496 8.765821 8.550656 5.269046 5.208826 37 H 9.093240 8.317985 9.210075 5.642287 6.802843 38 H 10.992923 9.038597 10.823502 7.017111 8.929200 39 H 9.444473 7.353267 9.433128 5.014695 8.076479 40 H 7.139844 6.469306 7.535037 2.781756 5.624275 41 H 3.366509 5.177377 4.032925 3.162780 4.519472 42 H 3.386875 7.870649 4.620465 6.928483 6.058365 43 H 2.134826 7.948883 3.989404 6.558161 4.566262 44 H 2.807697 5.157417 2.724677 3.622855 2.577281 45 H 4.108368 4.585924 3.808682 2.526581 3.065631 46 H 4.264077 7.361916 6.146330 2.675817 3.060784 47 H 4.441093 8.569709 6.762608 3.924958 2.517535 48 H 3.087276 7.838032 5.632253 3.766542 2.474358 36 37 38 39 40 36 H 0.000000 37 H 2.338949 0.000000 38 H 4.728233 2.460337 0.000000 39 H 6.286959 4.955021 4.298849 0.000000 40 H 4.741850 4.295192 4.955271 2.475048 0.000000 41 H 8.230044 8.803072 10.088286 7.376113 5.490771 42 H 11.091921 12.211046 13.890099 11.609669 9.535651 43 H 9.704479 11.110619 13.083693 11.552936 9.254534 44 H 5.990896 6.998226 8.950592 8.256181 6.085171 45 H 4.823672 5.433677 7.239516 6.611009 4.565611 46 H 5.825028 6.905043 8.480424 6.379178 4.037538 47 H 5.396728 7.009134 8.906335 7.543265 5.144444 48 H 6.716242 8.127401 9.939386 8.087570 5.699683 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457452 5.962429 4.521269 0.000000 45 H 4.539007 7.172132 6.078917 1.773607 0.000000 46 H 3.520149 6.447642 6.092926 4.761682 4.400301 47 H 4.914630 6.921835 6.018971 4.921180 4.846929 48 H 3.562763 5.185061 4.589831 4.430105 4.751018 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773419 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729432 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5970411023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5545911855 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3639. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3639. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001034 0.000000618 0.000000077 2 9 0.000000678 0.000000767 0.000000203 3 9 -0.000000173 0.000000601 -0.000000345 4 8 -0.000000191 -0.000000231 -0.000000071 5 7 -0.000001409 0.000000027 0.000001060 6 7 0.000000374 -0.000000614 0.000000108 7 7 0.000000443 0.000000997 -0.000000103 8 7 -0.000000771 0.000000682 -0.000001902 9 7 0.000000271 -0.000002168 -0.000001087 10 6 -0.000000623 -0.000000261 0.000001431 11 6 0.000002113 -0.000001273 0.000000271 12 6 0.000001360 -0.000000848 0.000002031 13 6 -0.000000124 0.000001480 0.000000234 14 6 0.000000551 -0.000000106 0.000001707 15 6 -0.000000624 0.000000836 -0.000000809 16 6 0.000000417 -0.000000273 0.000001563 17 6 -0.000000297 -0.000000364 -0.000000735 18 6 -0.000000718 -0.000000419 -0.000000020 19 6 -0.000001503 -0.000001052 -0.000001246 20 6 0.000001357 -0.000001061 -0.000000771 21 6 0.000000573 -0.000001067 0.000000591 22 6 -0.000000185 -0.000000832 -0.000000636 23 6 0.000000156 -0.000001194 -0.000000668 24 6 -0.000000955 -0.000000359 -0.000002017 25 6 0.000000792 -0.000001341 -0.000000854 26 6 0.000001857 -0.000000045 0.000000049 27 6 -0.000000089 0.000000062 0.000000100 28 6 -0.000000857 0.000001392 0.000000927 29 6 0.000000741 0.000001655 0.000000286 30 6 0.000000074 0.000001076 0.000000084 31 6 -0.000001841 0.000001191 0.000000879 32 1 0.000000484 -0.000000995 0.000000045 33 1 0.000000202 0.000000927 0.000000958 34 1 -0.000000082 -0.000000205 0.000000278 35 1 -0.000000181 0.000000970 0.000000005 36 1 0.000000127 -0.000000450 0.000000382 37 1 -0.000000649 -0.000000883 -0.000000166 38 1 -0.000000170 -0.000001310 -0.000000806 39 1 -0.000000673 -0.000001096 -0.000000984 40 1 -0.000000392 -0.000000548 0.000000120 41 1 -0.000000538 0.000000540 -0.000000308 42 1 -0.000000102 0.000001374 0.000000779 43 1 0.000000152 0.000001246 0.000000668 44 1 0.000000219 0.000000305 0.000000526 45 1 -0.000000064 0.000000211 -0.000000617 46 1 -0.000000217 0.000000388 -0.000000131 47 1 -0.000000291 0.000000807 -0.000000454 48 1 -0.000000257 0.000000845 -0.000000632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002168 RMS 0.000000849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001906 RMS 0.000000410 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= 7.05D-11 DEPred=-2.92D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00056 0.00225 0.00334 0.00427 0.00497 Eigenvalues --- 0.00649 0.00798 0.00827 0.01093 0.01478 Eigenvalues --- 0.01554 0.01679 0.01772 0.01852 0.01889 Eigenvalues --- 0.01968 0.02035 0.02102 0.02127 0.02162 Eigenvalues --- 0.02172 0.02194 0.02223 0.02295 0.02302 Eigenvalues --- 0.02335 0.02360 0.02567 0.02674 0.02714 Eigenvalues --- 0.03003 0.03373 0.03616 0.04426 0.04623 Eigenvalues --- 0.04805 0.04879 0.05108 0.05338 0.05457 Eigenvalues --- 0.05576 0.05824 0.06569 0.06684 0.07090 Eigenvalues --- 0.07604 0.08151 0.08476 0.08808 0.11332 Eigenvalues --- 0.11967 0.12699 0.13099 0.14041 0.14581 Eigenvalues --- 0.14875 0.15132 0.15291 0.15543 0.15582 Eigenvalues --- 0.15672 0.15761 0.15968 0.16078 0.16341 Eigenvalues --- 0.17066 0.17636 0.18106 0.18644 0.19543 Eigenvalues --- 0.20407 0.20882 0.21259 0.21954 0.22172 Eigenvalues --- 0.22316 0.22690 0.23156 0.23425 0.23942 Eigenvalues --- 0.24515 0.24610 0.25305 0.26102 0.26739 Eigenvalues --- 0.27689 0.28366 0.29394 0.29866 0.30661 Eigenvalues --- 0.31257 0.32146 0.32961 0.33132 0.33961 Eigenvalues --- 0.34177 0.34482 0.34536 0.34761 0.34774 Eigenvalues --- 0.35147 0.35428 0.35434 0.35533 0.35616 Eigenvalues --- 0.35728 0.36035 0.36214 0.36755 0.36996 Eigenvalues --- 0.37627 0.37892 0.39055 0.39794 0.41001 Eigenvalues --- 0.41414 0.41793 0.43175 0.43585 0.44115 Eigenvalues --- 0.45164 0.46400 0.46780 0.47251 0.47808 Eigenvalues --- 0.47949 0.48067 0.48818 0.49639 0.50460 Eigenvalues --- 0.51216 0.52157 0.53420 0.55103 0.58521 Eigenvalues --- 0.61241 0.65314 1.26254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 179 178 177 176 175 RFO step: Lambda=-8.71060242D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.02807 0.22753 0.06261 0.41902 0.26278 Iteration 1 RMS(Cart)= 0.00001491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.422177D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988513 7.925143 6.666746 2 9 0 -2.032092 10.800162 2.837380 3 9 0 2.387637 9.510135 -0.021461 4 8 0 1.075912 8.398690 4.442609 5 7 0 1.120332 11.153814 5.092951 6 7 0 2.125790 10.890933 5.957514 7 7 0 2.739744 12.499681 4.489652 8 7 0 -0.505160 7.357805 6.483471 9 7 0 3.779324 4.284810 11.994633 10 6 0 3.068376 11.722546 5.555565 11 6 0 1.508221 12.107761 4.225954 12 6 0 -0.107255 10.392679 5.135211 13 6 0 -0.066058 9.168019 4.179966 14 6 0 -1.360500 8.308933 4.362932 15 6 0 -1.357685 7.090949 3.428094 16 6 0 -1.491118 7.853080 5.792522 17 6 0 -2.205370 7.240689 8.035370 18 6 0 -0.886391 7.012504 7.763406 19 6 0 2.993019 4.750030 11.280903 20 6 0 0.113070 6.438019 8.683200 21 6 0 -0.104035 6.415760 10.065686 22 6 0 0.834630 5.860880 10.920555 23 6 0 2.016613 5.324476 10.398240 24 6 0 2.249152 5.351234 9.019389 25 6 0 1.301621 5.904925 8.172556 26 6 0 0.048614 9.657475 2.738920 27 6 0 1.174550 9.344557 1.979865 28 6 0 1.292225 9.826366 0.686058 29 6 0 0.322373 10.622770 0.099417 30 6 0 -0.806474 10.941937 0.845704 31 6 0 -0.921984 10.458231 2.137361 32 1 0 4.026184 11.775193 6.052857 33 1 0 0.868671 12.478502 3.437735 34 1 0 0.945599 7.984821 5.312583 35 1 0 -2.220459 8.939513 4.125048 36 1 0 -2.753222 7.027893 8.941039 37 1 0 -1.004632 6.851791 10.484428 38 1 0 0.662285 5.848868 11.990680 39 1 0 3.167268 4.937627 8.618024 40 1 0 1.476129 5.923227 7.103264 41 1 0 1.956076 8.733255 2.410515 42 1 0 0.450903 10.982990 -0.913988 43 1 0 -1.596985 11.561116 0.438685 44 1 0 -0.943544 11.046104 4.882733 45 1 0 -0.223655 10.055661 6.165875 46 1 0 -0.469855 6.482160 3.610071 47 1 0 -2.246596 6.478276 3.596300 48 1 0 -1.352098 7.411019 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883085 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657315 4.243055 4.783707 0.000000 5 N 5.457450 3.892357 5.519506 2.831188 0.000000 6 N 5.954411 5.199178 6.141930 3.099751 1.351858 7 N 7.647160 5.328112 5.423236 4.425909 2.190393 8 N 2.553919 5.241691 7.437401 2.783586 4.357231 9 N 9.351044 12.652180 13.176773 9.014739 10.093893 10 C 7.234701 5.852700 6.038326 4.031948 2.081428 11 C 6.608507 4.021413 5.055844 3.740459 1.346163 12 C 4.090963 3.025073 5.796088 2.419829 1.445020 13 C 4.033553 2.886471 4.877464 1.401765 2.486854 14 C 2.846977 2.997426 5.891886 2.439366 3.844581 15 C 3.720799 3.816023 5.637315 2.943097 5.041745 16 C 1.735411 4.208421 7.182824 2.951202 4.266605 17 C 1.718989 6.302298 9.547702 5.001570 5.918671 18 C 2.540569 6.318600 8.806905 4.098760 5.320593 19 C 8.194541 11.539016 12.278783 7.984377 9.099788 20 C 3.987160 7.602869 9.506980 4.770106 6.011920 21 C 4.706511 8.671147 10.841315 6.078098 6.976842 22 C 6.080501 9.897086 11.638583 6.961500 7.877674 23 C 6.763047 10.175546 11.235104 6.767958 7.932880 24 C 6.292302 9.286392 9.952517 5.622312 7.096554 25 C 4.975339 7.971266 9.017698 4.492473 6.088323 26 C 5.258605 2.375871 3.621111 2.354238 2.988155 27 C 6.427494 3.624454 2.346125 2.639981 3.601063 28 C 7.596578 4.077689 1.341832 4.024516 4.605689 29 C 7.833835 3.615441 2.349017 4.937375 5.084695 30 C 6.909910 2.342864 3.606158 4.790533 4.668681 31 C 5.585911 1.356201 4.063618 3.680688 3.659290 32 H 8.025317 6.927675 6.686752 4.764218 3.122740 33 H 6.785091 3.404655 4.804633 4.206850 2.134918 34 H 4.161076 4.787422 5.732196 0.972174 3.181397 35 H 2.842373 2.270591 6.225246 3.355502 4.123208 36 H 2.456182 7.211428 10.626211 6.064423 6.843641 37 H 4.434249 8.667332 11.355526 6.574582 7.217402 38 H 6.781115 10.749784 12.675695 7.977848 8.713835 39 H 7.115222 9.737479 9.805935 5.812643 7.433510 40 H 4.912356 7.368166 8.028602 3.656115 5.614890 41 H 6.574002 4.512184 2.589265 2.239649 3.708509 42 H 8.868344 4.502383 2.591687 5.980165 6.046539 43 H 7.344753 2.553842 4.505050 5.759924 5.404804 44 H 4.135819 2.329998 6.124303 3.358677 2.077349 45 H 3.526247 3.860519 6.737920 2.721042 2.040443 46 H 4.215341 4.656477 5.524665 2.599154 5.152861 47 H 3.474407 4.393253 6.614869 3.929795 5.952884 48 H 4.613709 3.486327 4.917002 3.333117 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436386 6.398719 0.000000 9 N 9.100651 11.175401 7.627124 0.000000 10 C 1.319702 1.359452 5.716830 9.863416 0.000000 11 C 2.204623 1.319010 5.631356 11.256503 2.085748 12 C 2.431240 3.600223 3.344637 9.973126 3.468412 13 C 3.306404 4.366738 2.962401 9.985075 4.271131 14 C 4.622080 5.864334 2.476477 10.042620 5.717523 15 C 5.742163 6.868057 3.183291 10.375398 6.750396 16 C 4.726287 6.417831 1.301852 8.886861 5.984806 17 C 6.033299 8.042590 2.304955 7.760770 7.351794 18 C 5.232273 7.346797 1.379421 6.863855 6.534466 19 C 8.173202 10.307392 6.484836 1.159361 9.022258 20 C 5.595430 7.824896 2.463133 5.389185 6.814849 21 C 6.471194 8.728879 3.725669 4.831383 7.652931 22 C 7.183335 9.437142 4.870681 3.508399 8.254204 23 C 7.121615 9.322977 5.081258 2.595482 8.092775 24 C 6.330762 8.476997 4.247757 3.511520 7.298138 25 C 5.517784 7.689134 2.868506 4.834466 6.619274 26 C 4.024354 4.287817 4.429087 11.333665 4.617031 27 C 4.372394 4.324774 5.201065 11.518744 4.693298 28 C 5.442094 4.869214 6.552434 12.836603 5.519267 29 C 6.135269 5.351694 7.218099 13.914612 6.206415 30 C 5.893333 5.317949 6.687392 13.771184 6.148708 31 C 4.906091 4.807186 5.354910 12.545088 5.404219 32 H 2.098215 2.150215 6.342856 9.564072 1.080494 33 H 3.232648 2.146600 6.114366 12.199550 3.145692 34 H 3.202229 4.927487 1.966934 8.146771 4.305324 35 H 5.104493 6.116481 3.317561 10.935906 6.145195 36 H 6.901395 8.940245 3.346979 7.715122 8.209276 37 H 6.826943 9.047450 4.063641 5.635277 8.037869 38 H 7.997709 10.237898 5.828307 3.487439 9.038809 39 H 6.603396 8.626175 4.888794 3.493175 7.444701 40 H 5.139348 7.188702 2.523423 5.649302 6.209889 41 H 4.155187 4.372974 4.953637 10.722324 4.479331 42 H 7.073278 6.061226 8.293276 14.918998 7.018064 43 H 6.690716 6.008199 7.443074 14.676147 6.926336 44 H 3.255771 3.979197 4.044514 10.890349 4.123807 45 H 2.502195 4.191025 2.731033 9.126937 3.740114 46 H 5.628955 6.876463 3.004068 9.653225 6.615563 47 H 6.645648 7.868862 3.484527 10.566693 7.719458 48 H 6.080901 6.860941 4.186636 11.334634 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762290 2.551281 1.564316 0.000000 15 C 5.832529 3.921638 2.558873 1.535388 0.000000 16 C 5.436219 2.965923 2.521943 1.506184 2.487804 17 C 7.210464 4.769491 4.812005 3.916854 4.687002 18 C 6.649013 4.352016 4.261482 3.669977 4.361559 19 C 10.301123 8.900602 8.905048 8.915000 9.277668 20 C 7.345710 5.317528 5.269165 4.933198 5.495960 21 C 8.312684 6.334467 6.497543 6.138747 6.788604 22 C 9.181227 7.409086 7.562007 7.335801 7.902929 23 C 9.185234 7.609006 7.601136 7.532385 7.942874 24 C 8.317250 6.786431 6.583924 6.592431 6.877387 25 C 7.354830 5.599137 5.334708 5.232531 5.566730 26 C 3.216461 2.511380 1.526214 2.538026 3.006608 27 C 3.576527 3.563396 2.531940 3.630152 3.686235 28 C 4.216904 4.698321 3.806015 4.781104 4.692898 29 C 4.543098 5.059322 4.349490 5.134536 5.135801 30 C 4.259465 4.380692 3.848675 4.428379 4.669334 31 C 3.604034 3.107279 2.563102 3.124891 3.632412 32 H 3.128629 4.454070 5.201108 6.624739 7.603786 33 H 1.080631 2.860859 3.519080 4.817727 5.829450 34 H 4.300690 2.633959 1.925157 2.514950 3.107317 35 H 4.893978 2.756402 2.167181 1.092588 2.155763 36 H 8.136153 5.727762 5.871014 4.953767 5.687185 37 H 8.550330 6.477445 6.781745 6.302588 7.069208 38 H 10.009012 8.260500 8.517892 8.265961 8.884870 39 H 8.570504 7.253281 6.931593 7.069102 7.214386 40 H 6.821173 5.133842 4.631705 4.609498 4.785494 41 H 3.857937 3.799341 2.721949 3.871906 3.835837 42 H 5.366752 6.103508 5.432286 6.186893 6.105133 43 H 4.927934 5.063783 4.697642 5.102189 5.382957 44 H 2.751295 1.090912 2.188850 2.817117 4.234470 45 H 3.312673 1.090596 2.180958 2.755735 4.191776 46 H 5.994954 4.213038 2.775189 2.167291 1.091779 47 H 6.796044 4.718854 3.511429 2.173522 1.092623 48 H 5.799531 4.243880 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716971 3.036165 2.503733 3.720638 1.399606 22 C 5.972829 4.412456 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537284 4.937722 3.764165 2.455449 2.420117 25 C 4.154427 3.755273 2.486269 3.722422 1.399143 26 C 3.866665 6.242889 5.754612 10.281926 6.760437 27 C 4.885350 7.247017 6.567746 10.532132 7.383048 28 C 6.141403 8.539981 7.921682 11.870662 8.765021 29 C 6.585695 8.989288 8.557561 12.909185 9.551821 30 C 5.872034 8.206548 7.956219 12.714921 9.086098 31 C 4.524481 6.840041 6.597475 11.468006 7.751223 32 H 6.774316 7.957659 7.052841 8.817755 7.121558 33 H 5.701593 7.617260 7.188102 11.214162 8.035750 34 H 2.487023 4.230355 3.210626 7.090603 3.800890 35 H 2.119610 4.263431 4.327903 9.794814 5.699086 36 H 3.490989 1.079658 2.207287 6.609304 2.937697 37 H 4.822160 2.755159 2.728328 4.586172 2.159835 38 H 6.860843 5.079871 4.649978 2.672742 3.404138 39 H 6.179311 5.874421 4.633319 2.675160 3.403461 40 H 3.774511 4.019697 2.683992 4.596739 2.149218 41 H 4.908750 7.154326 6.300321 9.778809 6.929023 42 H 7.651474 10.057415 9.635884 13.929375 10.624354 43 H 6.513395 8.760470 8.651379 13.601938 9.856087 44 H 3.364960 5.100245 4.956961 9.801717 6.065841 45 H 2.568505 3.917431 3.500303 8.041157 4.420140 46 H 2.772272 4.813590 4.207726 8.592638 5.106700 47 H 2.698930 4.504255 4.415918 9.460101 5.607691 48 H 3.440135 5.718216 5.414471 10.252824 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013333 9.053789 9.017377 7.926560 6.721314 27 C 8.694431 9.601432 9.366918 8.164330 7.084958 28 C 10.077658 10.985418 10.729317 9.507203 8.451358 29 C 10.826231 11.833640 11.705047 10.538855 9.401732 30 C 10.295035 11.402323 11.435761 10.363490 9.137741 31 C 8.936943 10.068060 10.160360 9.137824 7.880393 32 H 7.866703 8.298169 8.033211 7.295573 6.810023 33 H 9.035084 9.989329 10.047213 9.157431 8.112823 34 H 5.114262 5.997733 5.838529 4.730268 3.554176 35 H 6.792625 8.061667 8.388934 7.537090 6.164097 36 H 2.942402 4.260644 5.270331 5.276464 4.277076 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259327 9.051462 8.684883 7.429749 6.452045 42 H 11.904653 12.901150 12.745067 11.559513 10.443933 43 H 11.017383 12.176824 12.294166 11.268712 10.010354 44 H 7.000561 8.154983 8.480588 7.728956 6.503493 45 H 5.335888 6.428307 6.731702 6.032324 4.856114 46 H 6.466312 7.451902 7.321338 6.158953 4.928244 47 H 6.815235 7.969934 8.110031 7.133853 5.818994 48 H 7.846049 8.947732 8.940586 7.825825 6.543770 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593565 5.534354 6.330481 7.105613 7.152855 33 H 3.019773 3.469951 3.845120 3.858309 3.447574 34 H 3.197826 3.606703 4.991610 5.875737 5.636248 35 H 2.754180 4.036329 4.995208 5.050253 4.094282 36 H 7.295976 8.321795 9.609465 10.027797 9.200218 37 H 8.305063 9.126352 10.494365 11.127879 10.472514 38 H 10.023828 10.615963 12.000491 12.818261 12.341275 39 H 8.158850 8.213228 9.504296 10.629250 10.594872 40 H 5.918606 6.168117 7.513245 8.512974 8.339951 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740182 3.975956 4.909023 4.966072 4.040698 45 H 3.460737 4.470272 5.690243 6.117326 5.424886 46 H 3.333218 3.681705 4.778964 5.486071 5.257818 47 H 4.013776 4.746859 5.674723 6.000386 5.437279 48 H 2.671088 3.207123 3.963392 4.282212 3.889813 31 32 33 34 35 31 C 0.000000 32 H 6.445919 0.000000 33 H 2.996484 4.159735 0.000000 34 H 4.437077 4.940135 4.869717 0.000000 35 H 2.818411 7.125873 4.747585 3.513630 0.000000 36 H 7.836497 8.765774 8.550650 5.269031 5.208829 37 H 9.093226 8.317921 9.210051 5.642264 6.802833 38 H 10.992908 9.038522 10.823470 7.017089 8.929192 39 H 9.444472 7.353239 9.433120 5.014693 8.076480 40 H 7.139846 6.469284 7.535035 2.781757 5.624279 41 H 3.366510 5.177392 4.032928 3.162786 4.519470 42 H 3.386875 7.870651 4.620452 6.928486 6.058370 43 H 2.134826 7.948886 3.989406 6.558163 4.566267 44 H 2.807690 5.157418 2.724685 3.622856 2.577270 45 H 4.108364 4.585923 3.808686 2.526586 3.065614 46 H 4.264087 7.361913 6.146338 2.675826 3.060784 47 H 4.441075 8.569701 6.762600 3.924973 2.517528 48 H 3.087265 7.838007 5.632239 3.766534 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338938 0.000000 38 H 4.728223 2.460337 0.000000 39 H 6.286951 4.955021 4.298850 0.000000 40 H 4.741848 4.295192 4.955271 2.475047 0.000000 41 H 8.230036 8.803054 10.088268 7.376107 5.490765 42 H 11.091924 12.211031 13.890080 11.609664 9.535649 43 H 9.704485 11.110607 13.083679 11.552935 9.254536 44 H 5.990893 6.998213 8.950578 8.256190 6.085182 45 H 4.823652 5.433655 7.239498 6.611026 4.565629 46 H 5.825016 6.905027 8.480413 6.379172 4.037531 47 H 5.396757 7.009158 8.906366 7.543291 5.144469 48 H 6.716256 8.127398 9.939383 8.087560 5.699675 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457458 5.962419 4.521260 0.000000 45 H 4.539021 7.172129 6.078910 1.773605 0.000000 46 H 3.520157 6.447664 6.092940 4.761684 4.400302 47 H 4.914619 6.921824 6.018953 4.921169 4.846926 48 H 3.562730 5.185056 4.589828 4.430093 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989566458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565066861 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000006 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3632. Iteration 1 A*A^-1 deviation from orthogonality is 4.73D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 3632. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000180 0.000000102 0.000000115 2 9 0.000000258 0.000000862 0.000000493 3 9 -0.000000077 0.000000882 0.000000003 4 8 0.000000007 0.000000192 -0.000000308 5 7 0.000000664 -0.000000077 0.000000609 6 7 0.000000527 -0.000000399 0.000000452 7 7 0.000000582 -0.000000212 0.000000708 8 7 0.000000010 -0.000000226 -0.000000277 9 7 -0.000000335 -0.000001731 -0.000001169 10 6 0.000000176 -0.000000424 0.000000503 11 6 0.000000262 0.000000465 0.000000797 12 6 0.000000062 -0.000000010 0.000000409 13 6 -0.000000011 0.000000307 -0.000000011 14 6 -0.000000079 0.000000279 0.000000033 15 6 -0.000000209 0.000000740 -0.000000208 16 6 -0.000000218 0.000000409 -0.000000188 17 6 -0.000000106 -0.000000266 -0.000000061 18 6 -0.000000242 -0.000000081 -0.000000017 19 6 0.000000035 -0.000001742 -0.000000920 20 6 -0.000000082 -0.000000710 -0.000000232 21 6 0.000000070 -0.000000820 -0.000000363 22 6 -0.000000156 -0.000001386 -0.000000797 23 6 -0.000000238 -0.000001243 -0.000000851 24 6 -0.000000056 -0.000000949 -0.000000593 25 6 -0.000000288 -0.000000853 -0.000000613 26 6 -0.000000118 0.000000655 0.000000140 27 6 -0.000000141 0.000000634 0.000000303 28 6 -0.000000031 0.000000818 0.000000394 29 6 -0.000000113 0.000001187 0.000000372 30 6 -0.000000077 0.000001142 0.000000782 31 6 0.000000073 0.000000903 0.000000565 32 1 0.000000443 -0.000000625 0.000000473 33 1 0.000000317 0.000000409 0.000000752 34 1 -0.000000086 -0.000000174 0.000000014 35 1 -0.000000026 0.000000655 0.000000233 36 1 0.000000060 -0.000000361 -0.000000194 37 1 0.000000014 -0.000000931 -0.000000320 38 1 -0.000000028 -0.000001473 -0.000000596 39 1 -0.000000245 -0.000001026 -0.000000965 40 1 -0.000000163 -0.000000424 -0.000000776 41 1 -0.000000145 0.000000446 -0.000000058 42 1 -0.000000052 0.000001342 0.000000409 43 1 0.000000111 0.000001326 0.000000712 44 1 0.000000326 0.000000320 0.000000597 45 1 0.000000284 -0.000000065 0.000000436 46 1 -0.000000371 0.000000533 -0.000000404 47 1 -0.000000404 0.000000713 -0.000000239 48 1 -0.000000362 0.000000887 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001742 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000363 RMS 0.000000104 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 DE= -7.09D-11 DEPred=-1.42D-10 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00003 0.00004 0.00066 0.00198 Eigenvalues --- 0.00297 0.00402 0.00544 0.00776 0.00894 Eigenvalues --- 0.01037 0.01283 0.01367 0.01633 0.01782 Eigenvalues --- 0.01885 0.01889 0.01987 0.02031 0.02052 Eigenvalues --- 0.02111 0.02156 0.02171 0.02195 0.02209 Eigenvalues --- 0.02296 0.02308 0.02374 0.02419 0.02563 Eigenvalues --- 0.02770 0.02871 0.03093 0.03454 0.03903 Eigenvalues --- 0.04244 0.04528 0.04622 0.04864 0.05028 Eigenvalues --- 0.05445 0.05529 0.05627 0.05714 0.06414 Eigenvalues --- 0.07086 0.07490 0.08028 0.08593 0.10032 Eigenvalues --- 0.10558 0.11085 0.12298 0.12482 0.13257 Eigenvalues --- 0.13687 0.14186 0.14643 0.14934 0.15243 Eigenvalues --- 0.15344 0.15657 0.15721 0.15775 0.15922 Eigenvalues --- 0.16147 0.16263 0.16521 0.17126 0.18314 Eigenvalues --- 0.18849 0.19979 0.20565 0.21138 0.21676 Eigenvalues --- 0.22094 0.22411 0.22752 0.23182 0.23530 Eigenvalues --- 0.23935 0.24177 0.24998 0.25279 0.26271 Eigenvalues --- 0.26859 0.27746 0.27923 0.28493 0.29020 Eigenvalues --- 0.29564 0.30662 0.31956 0.32198 0.32301 Eigenvalues --- 0.33150 0.33500 0.34039 0.34257 0.34352 Eigenvalues --- 0.34508 0.35130 0.35310 0.35357 0.35494 Eigenvalues --- 0.35715 0.35739 0.35982 0.36189 0.36443 Eigenvalues --- 0.36740 0.37125 0.37698 0.38716 0.39216 Eigenvalues --- 0.40638 0.41387 0.41854 0.42036 0.42592 Eigenvalues --- 0.43235 0.44618 0.45665 0.45886 0.46503 Eigenvalues --- 0.47311 0.47586 0.47960 0.48641 0.49400 Eigenvalues --- 0.49875 0.50636 0.52931 0.54584 0.57220 Eigenvalues --- 0.61158 0.63041 1.26518 Eigenvalue 1 is 2.66D-08 Eigenvector: D18 D19 D37 D74 D17 1 -0.21596 -0.20557 -0.19856 0.18802 -0.18177 D31 D15 D63 D16 D65 1 -0.17739 -0.17726 -0.17388 -0.16687 -0.16560 Eigenvalue 2 is 3.11D-05 Eigenvector: D65 D67 D66 D68 D63 1 -0.28829 -0.27947 -0.27002 -0.26119 -0.25462 D64 D77 D17 D81 D5 1 -0.23635 -0.16404 0.16308 0.15220 -0.13839 Eigenvalue 3 is 3.55D-05 Eigenvector: D15 D73 D16 D75 D74 1 -0.21862 -0.21597 -0.21524 -0.20891 -0.20402 D76 D14 D59 D13 D58 1 -0.19696 -0.18936 -0.16620 -0.15769 -0.15642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 180 179 178 177 176 RFO step: Lambda=-6.25638042D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.46957 0.09123 0.25910 0.06269 0.11741 Iteration 1 RMS(Cart)= 0.00037179 RMS(Int)= 0.00000002 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 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53569 0.00000 0.00000 0.00001 0.00001 2.53571 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00001 0.00001 1.83715 R7 2.55464 0.00000 0.00000 0.00002 0.00002 2.55466 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 -0.00004 -0.00004 2.56896 R12 2.49257 0.00000 0.00000 0.00001 0.00001 2.49258 R13 2.46014 0.00000 0.00000 -0.00001 -0.00001 2.46013 R14 2.60673 0.00000 0.00000 0.00002 0.00002 2.60674 R15 2.19087 0.00000 0.00000 -0.00001 -0.00001 2.19086 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04210 0.00000 0.00000 0.00001 0.00001 2.04211 R18 2.93607 0.00000 0.00000 -0.00002 -0.00002 2.93605 R19 2.06153 0.00000 0.00000 0.00001 0.00001 2.06154 R20 2.06093 0.00000 0.00000 0.00002 0.00002 2.06094 R21 2.95613 0.00000 0.00000 -0.00003 -0.00003 2.95610 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00002 0.00002 2.90148 R24 2.84628 0.00000 0.00000 -0.00001 -0.00001 2.84626 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00001 0.00001 2.78695 R32 2.71388 0.00000 0.00000 0.00003 0.00004 2.71391 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64488 R34 2.64400 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0.00000 -0.00001 -0.00001 1.86722 A3 1.91281 0.00000 0.00000 -0.00003 -0.00003 1.91278 A4 2.10681 0.00000 0.00000 0.00005 0.00005 2.10686 A5 2.26125 0.00000 0.00000 -0.00003 -0.00003 2.26122 A6 1.78636 0.00000 0.00000 0.00004 0.00004 1.78640 A7 1.78503 0.00000 0.00000 0.00004 0.00004 1.78508 A8 1.95885 0.00000 0.00000 0.00002 0.00002 1.95887 A9 2.01128 0.00000 0.00000 -0.00004 -0.00004 2.01124 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00004 0.00004 2.14997 A12 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92924 A13 2.14404 0.00000 0.00000 0.00001 0.00001 2.14405 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00004 0.00004 1.95488 A16 1.90602 0.00000 0.00000 -0.00004 -0.00004 1.90598 A17 1.85572 0.00000 0.00000 0.00005 0.00005 1.85577 A18 1.92853 0.00000 0.00000 -0.00003 -0.00003 1.92850 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91802 A20 1.89863 0.00000 0.00000 -0.00002 -0.00002 1.89861 A21 1.91665 0.00000 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-0.00002 -0.00002 0.00131 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 -0.00003 -0.00003 -3.13971 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.002074 0.000006 NO RMS Displacement 0.000372 0.000004 NO Predicted change in Energy=-9.742821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988721 7.924936 6.666632 2 9 0 -2.031997 10.800404 2.837437 3 9 0 2.387535 9.509815 -0.021460 4 8 0 1.075763 8.398500 4.442570 5 7 0 1.120430 11.153558 5.093212 6 7 0 2.125837 10.890558 5.957814 7 7 0 2.740083 12.499158 4.489982 8 7 0 -0.505328 7.357807 6.483396 9 7 0 3.779958 4.285907 11.994461 10 6 0 3.068583 11.722003 5.555897 11 6 0 1.508507 12.107435 4.226219 12 6 0 -0.107234 10.392544 5.135313 13 6 0 -0.066143 9.167951 4.179993 14 6 0 -1.360657 8.308985 4.362887 15 6 0 -1.358007 7.091089 3.427915 16 6 0 -1.491298 7.853015 5.792432 17 6 0 -2.205591 7.240395 8.035215 18 6 0 -0.886568 7.012380 7.763303 19 6 0 2.993451 4.750807 11.280754 20 6 0 0.112966 6.438000 8.683096 21 6 0 -0.104198 6.415536 10.065572 22 6 0 0.834634 5.860964 10.920438 23 6 0 2.016823 5.324981 10.398130 24 6 0 2.249387 5.351865 9.019289 25 6 0 1.301712 5.905315 8.172467 26 6 0 0.048595 9.657478 2.738976 27 6 0 1.174490 9.344431 1.979913 28 6 0 1.292207 9.826248 0.686111 29 6 0 0.322456 10.622781 0.099481 30 6 0 -0.806356 10.942063 0.845772 31 6 0 -0.921912 10.458358 2.137428 32 1 0 4.026353 11.774537 6.053270 33 1 0 0.869031 12.478325 3.438003 34 1 0 0.945386 7.984543 5.312497 35 1 0 -2.220553 8.939691 4.125111 36 1 0 -2.753499 7.027490 8.940826 37 1 0 -1.004947 6.851230 10.484337 38 1 0 0.662274 5.848843 11.990562 39 1 0 3.167644 4.938543 8.617942 40 1 0 1.476275 5.923725 7.103183 41 1 0 1.955937 8.733010 2.410544 42 1 0 0.451018 10.982973 -0.913929 43 1 0 -1.596818 11.561318 0.438760 44 1 0 -0.943410 11.046104 4.882777 45 1 0 -0.223827 10.055477 6.165950 46 1 0 -0.470290 6.482123 3.609878 47 1 0 -2.247033 6.478553 3.596016 48 1 0 -1.352310 7.411257 2.383588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883274 0.000000 3 F 8.726199 5.419518 0.000000 4 O 4.657332 4.243084 4.783653 0.000000 5 N 5.457543 3.892433 5.519721 2.831197 0.000000 6 N 5.954497 5.199276 6.142204 3.099835 1.351869 7 N 7.647254 5.328173 5.423428 4.425789 2.190388 8 N 2.553909 5.241680 7.437268 2.783498 4.356998 9 N 9.351113 12.651821 13.176131 9.014275 10.092817 10 C 7.234803 5.852802 6.038586 4.031935 2.081468 11 C 6.608628 4.021469 5.055997 3.740358 1.346165 12 C 4.091086 3.025111 5.796154 2.419832 1.445017 13 C 4.033598 2.886510 4.877461 1.401767 2.486877 14 C 2.846985 2.997476 5.891812 2.439366 3.844576 15 C 3.720728 3.816012 5.637155 2.943142 5.041778 16 C 1.735417 4.208497 7.182734 2.951183 4.266569 17 C 1.718985 6.302436 9.547623 5.001559 5.918670 18 C 2.540570 6.318646 8.806785 4.098699 5.320412 19 C 8.194608 11.538733 12.278246 7.983981 9.098852 20 C 3.987176 7.602839 9.506788 4.769969 6.011551 21 C 4.706544 8.671183 10.841195 6.078043 6.976599 22 C 6.080534 9.896997 11.638331 6.961322 7.877169 23 C 6.763085 10.175327 11.234684 6.767630 7.932086 24 C 6.292334 9.286125 9.952024 5.621898 7.095652 25 C 4.975362 7.971076 9.017309 4.492121 6.087588 26 C 5.258656 2.375887 3.621112 2.354215 2.988229 27 C 6.427490 3.624467 2.346130 2.639927 3.601179 28 C 7.596575 4.077685 1.341839 4.024462 4.605844 29 C 7.833883 3.615440 2.349015 4.937339 5.084863 30 C 6.910006 2.342860 3.606157 4.790516 4.668831 31 C 5.586019 1.356206 4.063616 3.680679 3.659388 32 H 8.025391 6.927780 6.687081 4.764239 3.122774 33 H 6.785252 3.404712 4.804768 4.206764 2.134930 34 H 4.161060 4.787463 5.732134 0.972179 3.181412 35 H 2.842382 2.270663 6.225236 3.355497 4.123178 36 H 2.456155 7.211574 10.626135 6.064422 6.843676 37 H 4.434307 8.667519 11.355562 6.574675 7.217444 38 H 6.781163 10.749733 12.675486 7.977714 8.713401 39 H 7.115264 9.737141 9.805323 5.812142 7.432444 40 H 4.912393 7.367941 8.028137 3.655651 5.614069 41 H 6.573957 4.512202 2.589276 2.239583 3.708616 42 H 8.868387 4.502382 2.591678 5.980124 6.046731 43 H 7.344865 2.553824 4.505057 5.759913 5.404963 44 H 4.136075 2.329980 6.124290 3.358667 2.077322 45 H 3.526262 3.860491 6.738027 2.721130 2.040485 46 H 4.215204 4.656516 5.524555 2.599260 5.152958 47 H 3.474306 4.393185 6.614673 3.929863 5.952905 48 H 4.613694 3.486297 4.916772 3.333105 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262614 0.000000 8 N 4.436169 6.398428 0.000000 9 N 9.099375 11.173899 7.627062 0.000000 10 C 1.319700 1.359432 5.716581 9.861880 0.000000 11 C 2.204611 1.319014 5.631106 11.255282 2.085771 12 C 2.431282 3.600207 3.344463 9.972421 3.468453 13 C 3.306478 4.366685 2.962292 9.984626 4.271159 14 C 4.622116 5.864280 2.476467 10.042510 5.717529 15 C 5.742258 6.868008 3.183421 10.375617 6.750435 16 C 4.726276 6.417757 1.301845 8.886820 5.984775 17 C 6.033287 8.042572 2.304956 7.760890 7.351785 18 C 5.232077 7.346561 1.379429 6.863877 6.534248 19 C 8.172085 10.306101 6.484793 1.159354 9.020931 20 C 5.595005 7.824422 2.463130 5.389199 6.814377 21 C 6.470900 8.728550 3.725689 4.831418 7.652600 22 C 7.182733 9.436478 4.870665 3.508456 8.253521 23 C 7.120669 9.321916 5.081217 2.595494 8.091681 24 C 6.329693 8.475801 4.247706 3.511490 7.296905 25 C 5.516930 7.688197 2.868464 4.834441 6.618318 26 C 4.024468 4.287805 4.428995 11.333174 4.617103 27 C 4.372559 4.324792 5.200945 11.518173 4.693410 28 C 5.442293 4.869315 6.552316 12.836007 5.519440 29 C 6.135468 5.351842 7.218010 13.914052 6.206608 30 C 5.893504 5.318087 6.687326 13.770692 6.148882 31 C 4.906213 4.807243 5.354848 12.544634 5.404330 32 H 2.098212 2.150218 6.342606 9.562324 1.080492 33 H 3.232649 2.146610 6.114163 12.198450 3.145716 34 H 3.202315 4.927394 1.966818 8.146370 4.305324 35 H 5.104487 6.116440 3.317509 10.935744 6.145190 36 H 6.901418 8.940280 3.346990 7.715376 8.209314 37 H 6.826960 9.047466 4.063713 5.635306 8.037885 38 H 7.997184 10.237318 5.828305 3.487512 9.038210 39 H 6.602130 8.624718 4.888746 3.493100 7.443202 40 H 5.138407 7.187652 2.523386 5.649248 6.208830 41 H 4.155359 4.372964 4.953497 10.721718 4.479432 42 H 7.073501 6.061426 8.293181 14.918414 7.018295 43 H 6.690892 6.008382 7.443015 14.675678 6.926534 44 H 3.255792 3.979168 4.044432 10.889743 4.123836 45 H 2.502319 4.191087 2.730831 9.126323 3.740246 46 H 5.629119 6.876466 3.004190 9.653455 6.615660 47 H 6.645741 7.868811 3.484766 10.567223 7.719500 48 H 6.080965 6.860854 4.186725 11.334763 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525455 0.000000 13 C 3.335000 1.553690 0.000000 14 C 4.762248 2.551260 1.564302 0.000000 15 C 5.832489 3.921638 2.558885 1.535399 0.000000 16 C 5.436170 2.965913 2.521920 1.506178 2.487818 17 C 7.210483 4.769547 4.812011 3.916860 4.686994 18 C 6.648829 4.351919 4.261419 3.669983 4.361656 19 C 10.300073 8.899993 8.904666 8.914918 9.277887 20 C 7.345324 5.317299 5.269027 4.933189 5.496109 21 C 8.312435 6.334354 6.497482 6.138766 6.788733 22 C 9.180690 7.408778 7.561823 7.335774 7.903087 23 C 9.184365 7.608485 7.600815 7.532318 7.943079 24 C 8.316259 6.785821 6.583539 6.592348 6.877620 25 C 7.354042 5.598630 5.334386 5.232469 5.566950 26 C 3.216446 2.511381 1.526215 2.538013 3.006579 27 C 3.576542 3.563413 2.531930 3.630109 3.686164 28 C 4.216985 4.698354 3.806006 4.781052 4.692784 29 C 4.543224 5.059373 4.349497 5.134507 5.135687 30 C 4.259590 4.380743 3.848691 4.428369 4.669238 31 C 3.604086 3.107305 2.563116 3.124895 3.632360 32 H 3.128656 4.454110 5.201152 6.624752 7.603849 33 H 1.080636 2.860846 3.519044 4.817709 5.829418 34 H 4.300622 2.633983 1.925152 2.514927 3.107335 35 H 4.893946 2.756339 2.167163 1.092588 2.155782 36 H 8.136219 5.727847 5.871029 4.953762 5.687146 37 H 8.550391 6.477565 6.781836 6.302676 7.069319 38 H 10.008552 8.260254 8.517750 8.265953 8.885023 39 H 8.569305 7.252562 6.931137 7.069008 7.214662 40 H 6.820281 5.133260 4.631317 4.609433 4.785759 41 H 3.857929 3.799355 2.721936 3.871852 3.835775 42 H 5.366919 6.103572 5.432293 6.186855 6.104994 43 H 4.928096 5.063843 4.697658 5.102177 5.382845 44 H 2.751253 1.090919 2.188826 2.817126 4.234461 45 H 3.312713 1.090605 2.180961 2.755658 4.191753 46 H 5.994969 4.213093 2.775255 2.167302 1.091783 47 H 6.795995 4.718845 3.511434 2.173530 1.092623 48 H 5.799453 4.243852 2.822636 2.173387 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.432200 0.000000 18 C 2.226365 1.365925 0.000000 19 C 7.736818 6.615256 5.704535 0.000000 20 C 3.596091 2.537577 1.474788 4.229851 0.000000 21 C 4.717003 3.036214 2.503750 3.720675 1.399608 22 C 5.972828 4.412517 3.775685 2.454133 2.420635 23 C 6.317462 5.203937 4.268408 1.436142 2.793711 24 C 5.537245 4.937791 3.764176 2.455427 2.420126 25 C 4.154396 3.755324 2.486278 3.722408 1.399148 26 C 3.866645 6.242900 5.754557 10.281515 6.760306 27 C 4.885289 7.246972 6.567650 10.531649 7.382875 28 C 6.141340 8.539939 7.921588 11.870164 8.764851 29 C 6.585666 8.989296 8.557506 12.908724 9.551687 30 C 5.872036 8.206601 7.956198 12.714521 9.086000 31 C 4.524496 6.840103 6.597460 11.467633 7.751130 32 H 6.774278 7.957618 7.052598 8.816249 7.121040 33 H 5.701577 7.617321 7.187969 11.213226 8.035432 34 H 2.486979 4.230320 3.210545 7.090254 3.800744 35 H 2.119584 4.263420 4.327873 9.794683 5.699035 36 H 3.490992 1.079658 2.207311 6.609538 2.937779 37 H 4.822249 2.755212 2.728371 4.586202 2.159851 38 H 6.860860 5.079945 4.649995 2.672808 3.404141 39 H 6.179271 5.874500 4.633340 2.675099 3.403479 40 H 3.774482 4.019756 2.684018 4.596701 2.149236 41 H 4.908664 7.154240 6.300193 9.778292 6.928818 42 H 7.651438 10.057418 9.635824 13.928896 10.624215 43 H 6.513405 8.760543 8.651371 13.601560 9.856004 44 H 3.365036 5.100430 4.956973 9.801211 6.065721 45 H 2.568430 3.917427 3.500172 8.040623 4.419909 46 H 2.772245 4.813507 4.207778 8.592863 5.106826 47 H 2.698986 4.504288 4.416121 9.460602 5.607997 48 H 3.440158 5.718232 5.414550 10.252960 6.540494 21 22 23 24 25 21 C 0.000000 22 C 1.385551 0.000000 23 C 2.408035 1.399162 0.000000 24 C 2.786658 2.423855 1.398575 0.000000 25 C 2.412624 2.787737 2.408682 1.386183 0.000000 26 C 8.013272 9.053601 9.017044 7.926167 6.721000 27 C 8.694328 9.601200 9.366530 8.163872 7.084591 28 C 10.077558 10.985185 10.728923 9.506743 8.450996 29 C 10.826168 11.833442 11.704689 10.538435 9.401411 30 C 10.295008 11.402163 11.435449 10.363121 9.137464 31 C 8.936919 10.067907 10.160065 9.137474 7.880127 32 H 7.866315 8.297394 8.031986 7.294217 6.808997 33 H 9.034891 9.988868 10.046449 9.156559 8.112141 34 H 5.114208 5.997570 5.838228 4.729875 3.553812 35 H 6.792598 8.061588 8.388817 7.536965 6.163999 36 H 2.942506 4.260792 5.270507 5.276622 4.277194 37 H 1.084686 2.134214 3.386438 3.871066 3.400026 38 H 2.148071 1.083984 2.155244 3.405052 3.871683 39 H 3.870670 3.405185 2.154714 1.084025 2.148208 40 H 3.393452 3.871315 3.392250 2.143872 1.083595 41 H 8.259194 9.051202 8.684463 7.429251 6.451637 42 H 11.904586 12.900945 12.744697 11.559080 10.443605 43 H 11.017372 12.176681 12.293874 11.268366 10.010098 44 H 7.000557 8.154781 8.480173 7.728456 6.503102 45 H 5.335779 6.428020 6.731230 6.031774 4.855639 46 H 6.466408 7.452043 7.321548 6.159209 4.928480 47 H 6.815487 7.970273 8.110485 7.134362 5.819459 48 H 7.846153 8.947845 8.940721 7.825972 6.543914 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406098 1.385615 0.000000 29 C 2.823782 2.428202 1.385285 0.000000 30 C 2.442402 2.786119 2.382121 1.390363 0.000000 31 C 1.394688 2.379191 2.721802 2.393474 1.384088 32 H 5.593661 5.534508 6.330702 7.105843 7.153051 33 H 3.019757 3.469960 3.845192 3.858434 3.447707 34 H 3.197805 3.606647 4.991554 5.875703 5.636237 35 H 2.754200 4.036336 4.995216 5.050286 4.094327 36 H 7.295992 8.321756 9.609427 10.027811 9.200280 37 H 8.305155 9.126403 10.494422 11.127976 10.472645 38 H 10.023679 10.615772 12.000300 12.818104 12.341156 39 H 8.158373 8.212669 9.503729 10.628727 10.594412 40 H 5.918233 6.167674 7.512815 8.512595 8.339624 41 H 2.144869 1.081637 2.146946 3.403014 3.867647 42 H 3.906738 3.403315 2.146098 1.083174 2.163149 43 H 3.409250 3.869094 3.379070 2.163233 1.083496 44 H 2.740117 3.975904 4.908975 4.966039 4.040671 45 H 3.460746 4.470323 5.690302 6.117377 5.424912 46 H 3.333255 3.681698 4.778910 5.486017 5.257784 47 H 4.013725 4.746774 5.674577 6.000221 5.437123 48 H 2.671019 3.206998 3.963216 4.282041 3.889671 31 32 33 34 35 31 C 0.000000 32 H 6.446043 0.000000 33 H 2.996537 4.159763 0.000000 34 H 4.437074 4.940158 4.869665 0.000000 35 H 2.818457 7.125867 4.747586 3.513596 0.000000 36 H 7.836567 8.765776 8.550754 5.269010 5.208805 37 H 9.093358 8.317890 9.210148 5.642351 6.802876 38 H 10.992794 9.037827 10.823080 7.016974 8.929130 39 H 9.444040 7.351581 9.432057 5.014231 8.076347 40 H 7.139532 6.468170 7.534260 2.781253 5.624189 41 H 3.366517 5.177545 4.032917 3.162713 4.519460 42 H 3.386878 7.870925 4.620619 6.928446 6.058400 43 H 2.134828 7.949103 3.989582 6.558157 4.566306 44 H 2.807641 5.157443 2.724623 3.622894 2.577232 45 H 4.108360 4.586055 3.808704 2.526699 3.065439 46 H 4.264096 7.362039 6.146361 2.675876 3.060804 47 H 4.440976 8.569768 6.762550 3.925029 2.517507 48 H 3.087178 7.838036 5.632169 3.766507 2.474441 36 37 38 39 40 36 H 0.000000 37 H 2.339002 0.000000 38 H 4.728383 2.460309 0.000000 39 H 6.287121 4.955029 4.298848 0.000000 40 H 4.741963 4.295222 4.955268 2.475037 0.000000 41 H 8.229955 8.803072 10.088049 7.375500 5.490266 42 H 11.091933 12.211127 13.889918 11.609123 9.535262 43 H 9.704567 11.110754 13.083577 11.552500 9.254236 44 H 5.991113 6.998445 8.950438 8.255575 6.084722 45 H 4.823679 5.433767 7.239272 6.610398 4.565099 46 H 5.824900 6.905091 8.480543 6.379490 4.037834 47 H 5.396743 7.009325 8.906684 7.543878 5.145005 48 H 6.716247 8.127511 9.939499 8.087735 5.699844 41 42 43 44 45 41 H 0.000000 42 H 4.287101 0.000000 43 H 4.950689 2.521485 0.000000 44 H 4.457415 5.962401 4.521247 0.000000 45 H 4.539093 7.172193 6.078927 1.773604 0.000000 46 H 3.520152 6.447580 6.092887 4.761726 4.400353 47 H 4.914558 6.921624 6.018765 4.921148 4.846886 48 H 3.562619 5.184859 4.589678 4.430040 4.750961 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773425 1.772131 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329147 0.0729504 0.0654529 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6152785761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5728284243 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000179 -0.000139 0.000196 Rot= 1.000000 0.000006 0.000000 -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 6.00D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3671 3581. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2266 855. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 6 cycles NFock= 6 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 -0.000002190 -0.000005498 -0.000006557 2 9 0.000004232 -0.000002132 0.000001533 3 9 -0.000001633 0.000005012 0.000004244 4 8 -0.000002197 -0.000003491 0.000005657 5 7 0.000022519 0.000001931 0.000001885 6 7 -0.000011254 -0.000020850 0.000007808 7 7 0.000001247 0.000018126 -0.000020477 8 7 0.000002210 -0.000009727 0.000007999 9 7 0.000008853 -0.000011431 0.000006575 10 6 -0.000022181 -0.000005050 0.000004723 11 6 0.000005421 0.000003495 0.000005462 12 6 -0.000011385 0.000009051 0.000009754 13 6 0.000012095 0.000000205 -0.000006594 14 6 -0.000004057 -0.000001809 -0.000002757 15 6 0.000001678 0.000003376 0.000001458 16 6 -0.000004858 0.000005991 0.000006486 17 6 0.000005930 0.000004091 0.000000053 18 6 -0.000001515 -0.000005483 -0.000002959 19 6 -0.000020886 0.000017920 -0.000010431 20 6 0.000002471 0.000001438 -0.000004077 21 6 -0.000003646 0.000008893 -0.000003522 22 6 0.000015849 -0.000015027 0.000006285 23 6 0.000003736 -0.000008487 0.000005893 24 6 0.000000705 -0.000002384 0.000002338 25 6 -0.000004727 -0.000001252 -0.000006596 26 6 -0.000003757 0.000003236 -0.000001365 27 6 -0.000000255 0.000002757 -0.000002841 28 6 0.000004130 -0.000006007 -0.000004425 29 6 -0.000002655 -0.000000079 0.000001294 30 6 0.000000140 0.000002173 0.000003659 31 6 -0.000001779 0.000001773 -0.000000812 32 1 0.000002098 -0.000001377 -0.000001775 33 1 0.000004286 -0.000002978 0.000001854 34 1 0.000000743 0.000003422 -0.000000906 35 1 -0.000001080 0.000000481 -0.000004095 36 1 0.000003234 -0.000000375 0.000002226 37 1 -0.000001346 -0.000000243 -0.000003410 38 1 -0.000000732 -0.000001487 -0.000003131 39 1 -0.000002688 0.000001556 -0.000001926 40 1 -0.000002444 0.000001495 0.000000715 41 1 -0.000001925 0.000001833 -0.000001669 42 1 0.000000049 0.000001709 0.000000203 43 1 0.000002742 0.000000739 0.000001348 44 1 0.000001793 -0.000002919 0.000002747 45 1 0.000006232 0.000003463 -0.000004898 46 1 -0.000001896 0.000002452 -0.000000914 47 1 -0.000000546 0.000000614 0.000000273 48 1 -0.000000761 0.000000851 0.000003666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022519 RMS 0.000006446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017582 RMS 0.000004151 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 DE= 1.13D-08 DEPred=-9.74D-11 R=-1.16D+02 Trust test=-1.16D+02 RLast= 9.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00003 0.00062 0.00211 0.00254 Eigenvalues --- 0.00331 0.00495 0.00653 0.00805 0.00898 Eigenvalues --- 0.00957 0.01280 0.01429 0.01638 0.01744 Eigenvalues --- 0.01786 0.01907 0.01996 0.02051 0.02091 Eigenvalues --- 0.02115 0.02145 0.02160 0.02199 0.02217 Eigenvalues --- 0.02274 0.02307 0.02347 0.02404 0.02521 Eigenvalues --- 0.02565 0.02936 0.03111 0.03486 0.03819 Eigenvalues --- 0.04258 0.04354 0.04549 0.04836 0.05244 Eigenvalues --- 0.05406 0.05484 0.05543 0.05645 0.06348 Eigenvalues --- 0.06566 0.07430 0.07935 0.08438 0.09807 Eigenvalues --- 0.10480 0.11321 0.11887 0.12577 0.12867 Eigenvalues --- 0.13888 0.14219 0.14466 0.14847 0.14979 Eigenvalues --- 0.15223 0.15644 0.15730 0.15875 0.15907 Eigenvalues --- 0.16133 0.16262 0.16500 0.16883 0.17621 Eigenvalues --- 0.18492 0.19797 0.19888 0.20983 0.21507 Eigenvalues --- 0.21639 0.22179 0.22415 0.23215 0.23355 Eigenvalues --- 0.23900 0.24022 0.24718 0.25362 0.26472 Eigenvalues --- 0.27030 0.27149 0.27913 0.28464 0.29190 Eigenvalues --- 0.29919 0.30618 0.31715 0.32209 0.32292 Eigenvalues --- 0.33080 0.33470 0.34121 0.34460 0.34579 Eigenvalues --- 0.34851 0.35077 0.35371 0.35464 0.35556 Eigenvalues --- 0.35603 0.35818 0.35993 0.36053 0.36463 Eigenvalues --- 0.37093 0.37613 0.38001 0.38547 0.39456 Eigenvalues --- 0.40198 0.40939 0.41963 0.42511 0.42676 Eigenvalues --- 0.43327 0.44816 0.45653 0.46111 0.46712 Eigenvalues --- 0.47185 0.47270 0.48166 0.48445 0.49014 Eigenvalues --- 0.49696 0.51212 0.52943 0.54392 0.57516 Eigenvalues --- 0.60789 0.63248 1.26456 Eigenvalue 1 is 3.20D-08 Eigenvector: D74 D5 D56 D73 D7 1 -0.22589 0.21209 0.19437 -0.18981 0.18542 D31 D54 D6 D55 D37 1 0.18381 0.17556 0.17546 0.16922 0.16794 Eigenvalue 2 is 3.32D-05 Eigenvector: D15 D16 D14 D73 D65 1 -0.27354 -0.27207 -0.27171 -0.18182 0.17641 D6 D67 D74 D75 D63 1 0.16975 0.16207 -0.15927 -0.15529 0.15111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 181 180 179 178 177 RFO step: Lambda=-7.66296621D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00493 0.38143 0.17131 0.33628 0.10605 Iteration 1 RMS(Cart)= 0.00037389 RMS(Int)= 0.00000002 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 3.27946 0.00000 -0.00001 -0.00001 -0.00002 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56284 R4 2.53571 0.00000 -0.00001 0.00000 -0.00001 2.53570 R5 2.64896 0.00000 0.00000 0.00000 -0.00001 2.64895 R6 1.83715 0.00000 -0.00001 0.00000 0.00000 1.83715 R7 2.55466 -0.00002 -0.00002 0.00000 -0.00002 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56896 0.00002 0.00004 0.00000 0.00004 2.56899 R12 2.49258 -0.00001 -0.00001 0.00000 -0.00001 2.49257 R13 2.46013 0.00001 0.00001 0.00000 0.00002 2.46015 R14 2.60674 -0.00001 -0.00002 0.00000 -0.00002 2.60673 R15 2.19086 0.00001 0.00001 0.00000 0.00001 2.19087 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04211 0.00000 -0.00001 0.00000 -0.00001 2.04210 R18 2.93605 0.00000 0.00002 0.00000 0.00002 2.93607 R19 2.06154 0.00000 -0.00001 0.00000 -0.00001 2.06153 R20 2.06094 -0.00001 -0.00002 0.00000 -0.00002 2.06093 R21 2.95610 0.00001 0.00003 0.00000 0.00002 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90148 -0.00001 -0.00002 0.00000 -0.00002 2.90146 R24 2.84626 0.00001 0.00001 0.00000 0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 -0.00001 0.00000 -0.00001 2.06417 R29 2.58122 -0.00001 -0.00001 0.00000 -0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78695 -0.00001 -0.00001 0.00000 -0.00001 2.78693 R32 2.71391 -0.00001 -0.00003 0.00000 -0.00004 2.71388 R33 2.64488 0.00000 0.00000 0.00000 -0.00001 2.64487 R34 2.64401 -0.00001 -0.00001 0.00000 -0.00001 2.64400 R35 2.61831 0.00001 0.00002 0.00000 0.00002 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64403 -0.00001 -0.00002 0.00000 -0.00002 2.64401 R38 2.04843 0.00000 -0.00001 0.00000 -0.00001 2.04843 R39 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61951 0.00001 0.00001 0.00000 0.00001 2.61951 R41 2.04851 0.00000 -0.00001 0.00000 -0.00001 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63558 -0.00001 -0.00001 0.00000 -0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04400 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00001 2.61782 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04751 0.00000 -0.00001 0.00000 -0.00001 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 0.00000 1.56225 A2 1.86722 0.00000 0.00001 0.00000 0.00001 1.86723 A3 1.91278 0.00001 0.00003 0.00000 0.00003 1.91281 A4 2.10686 -0.00001 -0.00005 0.00000 -0.00005 2.10682 A5 2.26122 0.00000 0.00003 0.00000 0.00002 2.26124 A6 1.78640 -0.00002 -0.00004 0.00000 -0.00004 1.78636 A7 1.78508 -0.00002 -0.00004 0.00000 -0.00004 1.78503 A8 1.95887 0.00000 -0.00002 0.00000 -0.00001 1.95885 A9 2.01124 0.00002 0.00004 0.00000 0.00004 2.01128 A10 2.12195 -0.00001 0.00000 0.00000 0.00000 2.12194 A11 2.14997 -0.00001 -0.00004 0.00000 -0.00004 2.14994 A12 1.92924 0.00000 0.00001 0.00000 0.00001 1.92925 A13 2.14405 0.00000 -0.00001 0.00000 -0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95488 -0.00001 -0.00004 0.00000 -0.00004 1.95484 A16 1.90598 0.00000 0.00004 0.00000 0.00004 1.90602 A17 1.85577 0.00000 -0.00005 0.00000 -0.00006 1.85571 A18 1.92850 0.00000 0.00003 0.00000 0.00003 1.92854 A19 1.91802 0.00000 -0.00001 0.00000 0.00000 1.91802 A20 1.89861 0.00000 0.00002 0.00000 0.00002 1.89864 A21 1.91666 0.00000 -0.00001 0.00000 -0.00001 1.91665 A22 1.92923 0.00000 -0.00001 0.00000 -0.00001 1.92923 A23 1.86678 0.00000 0.00003 0.00000 0.00003 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 -0.00001 0.00000 -0.00001 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94221 0.00000 -0.00002 0.00000 -0.00002 1.94219 A28 1.92728 0.00001 0.00001 0.00000 0.00001 1.92729 A29 1.88480 0.00000 0.00001 0.00000 0.00000 1.88481 A30 1.91557 -0.00001 -0.00001 0.00000 -0.00001 1.91556 A31 1.90363 0.00000 -0.00001 0.00000 -0.00001 1.90362 A32 1.88919 0.00000 0.00003 0.00000 0.00003 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92805 0.00000 -0.00001 0.00000 -0.00001 1.92804 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98439 0.00000 0.00001 0.00000 0.00001 1.98440 A40 2.14172 0.00000 -0.00001 0.00001 0.00000 2.14171 A41 2.15702 0.00000 0.00000 -0.00001 -0.00001 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92614 A43 2.11197 0.00000 0.00004 0.00000 0.00004 2.11201 A44 2.24480 -0.00001 -0.00004 0.00000 -0.00004 2.24476 A45 1.99302 0.00000 0.00001 0.00000 0.00001 1.99303 A46 2.08162 0.00000 0.00002 0.00000 0.00002 2.08164 A47 2.20848 -0.00001 -0.00003 0.00000 -0.00003 2.20844 A48 2.11430 0.00000 -0.00001 0.00000 -0.00001 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07854 0.00000 0.00001 0.00000 0.00001 2.07855 A51 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10682 A52 2.09873 0.00000 -0.00002 0.00000 -0.00002 2.09870 A53 2.07745 0.00000 0.00003 0.00000 0.00003 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 -0.00001 0.00000 -0.00001 2.10113 A56 2.09277 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09245 -0.00001 -0.00005 0.00000 -0.00005 2.09240 A58 2.09499 0.00001 0.00005 0.00000 0.00005 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 0.00001 0.00000 0.00001 2.09010 A61 2.09271 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10037 0.00000 -0.00002 0.00000 -0.00002 2.10035 A63 2.10587 0.00000 -0.00001 0.00000 -0.00001 2.10586 A64 2.08351 0.00000 -0.00002 0.00000 -0.00002 2.08349 A65 2.09380 0.00000 0.00003 0.00000 0.00003 2.09383 A66 2.09786 0.00001 0.00001 0.00000 0.00001 2.09787 A67 2.14017 -0.00001 -0.00001 0.00000 -0.00002 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00001 0.00000 0.00001 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10242 0.00000 -0.00001 0.00000 -0.00001 2.10241 A72 2.07113 0.00000 0.00000 0.00000 0.00001 2.07114 A73 2.07570 0.00000 0.00001 0.00000 0.00001 2.07571 A74 2.13635 0.00000 -0.00001 0.00000 -0.00002 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 -0.00001 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11990 0.00000 -0.00001 0.00000 -0.00001 2.11988 A80 2.08218 0.00000 0.00001 0.00000 0.00001 2.08220 A81 2.08493 -0.00001 -0.00001 0.00000 -0.00001 2.08492 A82 2.05091 0.00000 0.00002 0.00000 0.00002 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14009 0.00000 0.00001 -0.00001 0.00000 3.14010 A85 3.14371 0.00001 0.00011 -0.00001 0.00010 3.14381 D1 -0.00072 0.00000 0.00008 0.00000 0.00008 -0.00064 D2 3.12911 0.00000 0.00001 -0.00001 0.00000 3.12911 D3 0.00848 0.00000 -0.00008 0.00000 -0.00008 0.00840 D4 -3.11022 0.00000 -0.00002 0.00000 -0.00003 -3.11024 D5 1.21055 0.00000 -0.00006 0.00003 -0.00003 1.21052 D6 -0.90687 0.00000 -0.00005 0.00003 -0.00002 -0.90689 D7 -3.00539 0.00000 -0.00006 0.00003 -0.00003 -3.00541 D8 0.00666 0.00000 0.00001 0.00000 0.00001 0.00667 D9 3.08178 0.00000 0.00012 0.00000 0.00013 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13706 0.00000 -0.00008 0.00000 -0.00008 3.13698 D12 -3.07590 0.00000 -0.00012 0.00000 -0.00012 -3.07602 D13 0.06961 0.00000 -0.00020 0.00000 -0.00020 0.06940 D14 -1.60700 0.00000 0.00001 0.00000 0.00001 -1.60700 D15 2.53414 0.00000 -0.00003 0.00000 -0.00003 2.53411 D16 0.48837 0.00000 -0.00005 0.00000 -0.00005 0.48832 D17 1.45333 0.00000 0.00014 0.00000 0.00014 1.45347 D18 -0.68870 0.00000 0.00010 0.00000 0.00010 -0.68860 D19 -2.73448 0.00000 0.00008 0.00001 0.00008 -2.73439 D20 -0.00299 0.00000 -0.00002 -0.00001 -0.00003 -0.00302 D21 3.13170 0.00000 0.00006 0.00000 0.00006 3.13176 D22 -0.00184 0.00000 0.00002 0.00001 0.00003 -0.00181 D23 -3.13640 0.00000 -0.00006 0.00000 -0.00006 -3.13646 D24 0.00607 0.00000 -0.00001 -0.00001 -0.00002 0.00605 D25 -3.13961 0.00000 0.00007 -0.00001 0.00007 -3.13954 D26 -0.00727 0.00000 -0.00005 0.00000 -0.00005 -0.00733 D27 -3.13698 0.00000 0.00001 0.00001 0.00002 -3.13696 D28 0.01422 0.00000 -0.00001 0.00000 -0.00001 0.01421 D29 -3.13891 0.00000 -0.00004 0.00000 -0.00005 -3.13896 D30 0.92553 0.00000 0.00008 0.00000 0.00008 0.92560 D31 3.05048 0.00000 0.00006 0.00000 0.00006 3.05053 D32 -1.11682 0.00000 0.00005 0.00000 0.00005 -1.11677 D33 3.05473 0.00000 0.00012 0.00000 0.00012 3.05485 D34 -1.10351 0.00000 0.00010 0.00000 0.00010 -1.10340 D35 1.01238 0.00000 0.00010 -0.00001 0.00010 1.01248 D36 -1.13312 0.00000 0.00017 0.00000 0.00017 -1.13295 D37 0.99183 0.00000 0.00015 0.00000 0.00015 0.99199 D38 3.10772 0.00000 0.00014 0.00000 0.00014 3.10787 D39 -1.02888 0.00000 0.00004 -0.00001 0.00003 -1.02885 D40 1.10298 0.00000 0.00002 -0.00001 0.00001 1.10299 D41 -3.11768 0.00000 0.00006 -0.00001 0.00005 -3.11762 D42 3.13688 0.00000 0.00006 -0.00001 0.00005 3.13693 D43 -1.01444 0.00000 0.00004 0.00000 0.00003 -1.01441 D44 1.04808 0.00000 0.00008 0.00000 0.00008 1.04816 D45 1.03317 0.00000 0.00007 -0.00001 0.00006 1.03323 D46 -3.11816 0.00000 0.00005 0.00000 0.00004 -3.11811 D47 -1.05563 0.00000 0.00009 0.00000 0.00009 -1.05554 D48 -0.03563 0.00000 -0.00005 0.00002 -0.00003 -0.03566 D49 -3.14106 0.00000 0.00001 0.00002 0.00002 -3.14104 D50 2.03802 0.00000 -0.00005 0.00002 -0.00004 2.03799 D51 -1.06742 0.00000 0.00001 0.00002 0.00002 -1.06739 D52 -2.13556 0.00000 -0.00005 0.00001 -0.00004 -2.13560 D53 1.04219 0.00000 0.00000 0.00001 0.00002 1.04220 D54 1.00230 0.00000 -0.00011 0.00000 -0.00011 1.00219 D55 3.10035 0.00000 -0.00011 0.00000 -0.00011 3.10024 D56 -1.08971 0.00000 -0.00011 0.00000 -0.00011 -1.08982 D57 -1.13632 0.00000 -0.00010 0.00000 -0.00010 -1.13643 D58 0.96172 0.00000 -0.00010 0.00000 -0.00010 0.96162 D59 3.05485 0.00000 -0.00010 0.00000 -0.00010 3.05474 D60 3.07988 0.00000 -0.00012 0.00000 -0.00013 3.07975 D61 -1.10526 0.00000 -0.00012 0.00000 -0.00012 -1.10538 D62 0.98786 0.00000 -0.00012 0.00000 -0.00012 0.98774 D63 2.36346 0.00000 -0.00015 0.00000 -0.00015 2.36332 D64 -0.79106 0.00000 -0.00022 -0.00001 -0.00023 -0.79129 D65 -1.77227 0.00000 -0.00017 0.00000 -0.00017 -1.77244 D66 1.35639 0.00000 -0.00025 -0.00001 -0.00025 1.35614 D67 0.30363 0.00000 -0.00018 0.00000 -0.00017 0.30345 D68 -2.85090 0.00000 -0.00025 -0.00001 -0.00026 -2.85116 D69 -0.01447 0.00000 0.00007 0.00000 0.00007 -0.01440 D70 3.13966 0.00000 0.00011 0.00000 0.00011 3.13977 D71 3.10201 0.00000 0.00001 0.00000 0.00001 3.10202 D72 -0.02706 0.00000 0.00004 0.00001 0.00005 -0.02701 D73 2.82949 0.00000 -0.00008 0.00001 -0.00007 2.82942 D74 -0.31129 0.00000 -0.00017 0.00001 -0.00017 -0.31146 D75 -0.32520 0.00000 -0.00012 0.00000 -0.00012 -0.32532 D76 2.81720 0.00000 -0.00021 0.00000 -0.00021 2.81699 D77 3.12963 0.00000 -0.00019 0.00000 -0.00019 3.12944 D78 -0.03267 0.00000 -0.00011 0.00001 -0.00010 -0.03278 D79 -0.01277 0.00000 -0.00010 0.00000 -0.00010 -0.01287 D80 3.10811 0.00000 -0.00002 0.00001 -0.00001 3.10811 D81 -3.13315 0.00000 0.00012 -0.00001 0.00012 -3.13303 D82 0.00324 0.00000 0.00014 0.00000 0.00014 0.00338 D83 0.00923 0.00000 0.00003 -0.00001 0.00003 0.00926 D84 -3.13756 0.00000 0.00005 0.00000 0.00005 -3.13751 D85 0.00720 0.00000 0.00008 0.00001 0.00009 0.00729 D86 3.13862 0.00000 0.00006 0.00000 0.00007 3.13869 D87 -3.11394 0.00000 0.00001 0.00000 0.00001 -3.11393 D88 0.01749 0.00000 -0.00001 -0.00001 -0.00002 0.01747 D89 3.14013 0.00000 -0.00002 0.00000 -0.00002 3.14010 D90 0.00202 0.00000 -0.00001 0.00000 -0.00001 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12945 0.00000 0.00001 0.00000 0.00001 -3.12944 D93 3.13958 0.00000 -0.00004 -0.00001 -0.00005 3.13954 D94 0.00022 0.00000 -0.00003 0.00000 -0.00003 0.00019 D95 -0.00551 0.00000 -0.00005 0.00000 -0.00006 -0.00556 D96 3.13832 0.00000 -0.00005 0.00000 -0.00004 3.13828 D97 -0.00019 0.00000 0.00004 0.00001 0.00005 -0.00015 D98 -3.13656 0.00000 0.00003 0.00000 0.00003 -3.13653 D99 3.13915 0.00000 0.00004 0.00000 0.00004 3.13919 D100 0.00279 0.00000 0.00002 -0.00001 0.00002 0.00280 D101 -3.10668 0.00000 0.00005 0.00001 0.00006 -3.10662 D102 0.02490 0.00000 0.00003 0.00001 0.00003 0.02493 D103 0.00069 0.00000 0.00000 0.00001 0.00000 0.00070 D104 3.13227 0.00000 -0.00003 0.00001 -0.00002 3.13225 D105 -0.02616 0.00000 -0.00003 -0.00001 -0.00004 -0.02620 D106 3.10465 0.00000 -0.00006 0.00000 -0.00006 3.10459 D107 -3.13264 0.00000 0.00002 -0.00001 0.00002 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14076 0.00000 -0.00008 -0.00001 -0.00009 3.14067 D110 0.00094 0.00000 0.00000 0.00000 -0.00001 0.00093 D111 0.00927 0.00000 -0.00006 -0.00001 -0.00007 0.00920 D112 -3.13055 0.00000 0.00002 0.00000 0.00002 -3.13053 D113 -3.14129 0.00000 0.00010 0.00000 0.00010 -3.14119 D114 -0.00114 0.00000 0.00005 0.00001 0.00006 -0.00108 D115 -0.00148 0.00000 0.00002 0.00000 0.00002 -0.00146 D116 3.13868 0.00000 -0.00003 0.00000 -0.00002 3.13866 D117 0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00034 D118 3.14137 0.00000 -0.00004 0.00000 -0.00004 3.14133 D119 -3.13978 0.00000 0.00002 0.00000 0.00002 -3.13976 D120 0.00123 0.00000 0.00001 0.00000 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00131 0.00000 0.00002 0.00000 0.00001 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13971 0.00000 0.00003 0.00000 0.00003 -3.13968 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002089 0.000006 NO RMS Displacement 0.000374 0.000004 NO Predicted change in Energy=-1.111461D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925152 6.666752 2 9 0 -2.032076 10.800176 2.837384 3 9 0 2.387632 9.510092 -0.021463 4 8 0 1.075917 8.398703 4.442623 5 7 0 1.120330 11.153828 5.092952 6 7 0 2.125788 10.890957 5.957516 7 7 0 2.739734 12.499700 4.489644 8 7 0 -0.505161 7.357813 6.483476 9 7 0 3.779323 4.284802 11.994628 10 6 0 3.068368 11.722575 5.555564 11 6 0 1.508210 12.107776 4.225950 12 6 0 -0.107256 10.392690 5.135212 13 6 0 -0.066054 9.168026 4.179971 14 6 0 -1.360496 8.308941 4.362938 15 6 0 -1.357679 7.090957 3.428101 16 6 0 -1.491119 7.853093 5.792528 17 6 0 -2.205370 7.240692 8.035374 18 6 0 -0.886391 7.012508 7.763409 19 6 0 2.993020 4.750015 11.280890 20 6 0 0.113070 6.438014 8.683199 21 6 0 -0.104038 6.415744 10.065683 22 6 0 0.834625 5.860855 10.920547 23 6 0 2.016613 5.324464 10.398231 24 6 0 2.249156 5.351237 9.019380 25 6 0 1.301621 5.904927 8.172551 26 6 0 0.048616 9.657471 2.738923 27 6 0 1.174545 9.344532 1.979867 28 6 0 1.292224 9.826335 0.686058 29 6 0 0.322378 10.622748 0.099415 30 6 0 -0.806465 10.941930 0.845705 31 6 0 -0.921975 10.458234 2.137365 32 1 0 4.026174 11.775229 6.052856 33 1 0 0.868656 12.478508 3.437729 34 1 0 0.945591 7.984819 5.312591 35 1 0 -2.220453 8.939524 4.125049 36 1 0 -2.753224 7.027894 8.941042 37 1 0 -1.004640 6.851763 10.484427 38 1 0 0.662276 5.848832 11.990671 39 1 0 3.167275 4.937638 8.618013 40 1 0 1.476133 5.923241 7.103259 41 1 0 1.956064 8.733222 2.410516 42 1 0 0.450908 10.982959 -0.913994 43 1 0 -1.596970 11.561115 0.438681 44 1 0 -0.943544 11.046115 4.882727 45 1 0 -0.223654 10.055681 6.165880 46 1 0 -0.469846 6.482175 3.610076 47 1 0 -2.246587 6.478278 3.596313 48 1 0 -1.352100 7.411028 2.383749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883092 0.000000 3 F 8.726234 5.419515 0.000000 4 O 4.657314 4.243051 4.783707 0.000000 5 N 5.457450 3.892340 5.519526 2.831186 0.000000 6 N 5.954415 5.199162 6.141950 3.099751 1.351857 7 N 7.647161 5.328087 5.423267 4.425909 2.190393 8 N 2.553916 5.241690 7.437391 2.783584 4.357236 9 N 9.351041 12.652176 13.176756 9.014730 10.093904 10 C 7.234703 5.852678 6.038354 4.031951 2.081426 11 C 6.608506 4.021388 5.055875 3.740461 1.346165 12 C 4.090964 3.025060 5.796098 2.419827 1.445020 13 C 4.033554 2.886468 4.877463 1.401764 2.486855 14 C 2.846978 2.997430 5.891876 2.439368 3.844580 15 C 3.720799 3.816027 5.637292 2.943101 5.041743 16 C 1.735408 4.208421 7.182816 2.951204 4.266605 17 C 1.718989 6.302306 9.547695 5.001570 5.918679 18 C 2.540567 6.318603 8.806895 4.098757 5.320602 19 C 8.194539 11.539013 12.278763 7.984366 9.099801 20 C 3.987159 7.602872 9.506968 4.770101 6.011934 21 C 4.706509 8.671152 10.841306 6.078093 6.976860 22 C 6.080498 9.897089 11.638572 6.961493 7.877693 23 C 6.763045 10.175544 11.235086 6.767948 7.932893 24 C 6.292300 9.286385 9.952492 5.622299 7.096559 25 C 4.975336 7.971261 9.017678 4.492463 6.088330 26 C 5.258603 2.375868 3.621111 2.354238 2.988161 27 C 6.427485 3.624452 2.346127 2.639979 3.601081 28 C 7.596570 4.077688 1.341833 4.024513 4.605703 29 C 7.833832 3.615440 2.349019 4.937373 5.084700 30 C 6.909910 2.342862 3.606161 4.790531 4.668676 31 C 5.585913 1.356199 4.063620 3.680687 3.659283 32 H 8.025320 6.927653 6.686780 4.764220 3.122737 33 H 6.785085 3.404623 4.804664 4.206849 2.134919 34 H 4.161065 4.787419 5.732196 0.972177 3.181413 35 H 2.842378 2.270593 6.225236 3.355502 4.123203 36 H 2.456182 7.211436 10.626204 6.064422 6.843650 37 H 4.434247 8.667343 11.355525 6.574582 7.217427 38 H 6.781111 10.749791 12.675688 7.977843 8.713859 39 H 7.115219 9.737467 9.805903 5.812626 7.433509 40 H 4.912354 7.368155 8.028573 3.656100 5.614888 41 H 6.573989 4.512181 2.589267 2.239648 3.708537 42 H 8.868342 4.502384 2.591689 5.980165 6.046546 43 H 7.344758 2.553844 4.505051 5.759924 5.404797 44 H 4.135824 2.329982 6.124311 3.358676 2.077347 45 H 3.526253 3.860511 6.737930 2.721043 2.040439 46 H 4.215344 4.656474 5.524630 2.599153 5.152856 47 H 3.474404 4.393266 6.614846 3.929797 5.952883 48 H 4.613705 3.486327 4.916982 3.333126 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398727 0.000000 9 N 9.100669 11.175423 7.627123 0.000000 10 C 1.319701 1.359451 5.716841 9.863441 0.000000 11 C 2.204625 1.319011 5.631361 11.256519 2.085748 12 C 2.431242 3.600222 3.344640 9.973133 3.468411 13 C 3.306407 4.366738 2.962400 9.985071 4.271133 14 C 4.622083 5.864332 2.476474 10.042615 5.717524 15 C 5.742167 6.868054 3.183286 10.375388 6.750398 16 C 4.726293 6.417832 1.301853 8.886861 5.984811 17 C 6.033312 8.042600 2.304955 7.760768 7.351806 18 C 5.232288 7.346808 1.379421 6.863853 6.534480 19 C 8.173223 10.307414 6.484834 1.159360 9.022285 20 C 5.595452 7.824915 2.463133 5.389183 6.814872 21 C 6.471220 8.728904 3.725668 4.831380 7.652960 22 C 7.183363 9.437171 4.870679 3.508396 8.254236 23 C 7.121636 9.322999 5.081256 2.595482 8.092801 24 C 6.330776 8.477010 4.247755 3.511523 7.298156 25 C 5.517801 7.689148 2.868504 4.834468 6.619294 26 C 4.024360 4.287821 4.429082 11.333658 4.617036 27 C 4.372411 4.324798 5.201053 11.518731 4.693321 28 C 5.442106 4.869234 6.552423 12.836589 5.519285 29 C 6.135272 5.351698 7.218092 13.914601 6.206419 30 C 5.893328 5.317938 6.687386 13.771175 6.148699 31 C 4.906084 4.807174 5.354906 12.545083 5.404210 32 H 2.098213 2.150213 6.342870 9.564104 1.080493 33 H 3.232650 2.146604 6.114366 12.199563 3.145694 34 H 3.202253 4.927508 1.966924 8.146765 4.305350 35 H 5.104491 6.116473 3.317561 10.935905 6.145191 36 H 6.901408 8.940257 3.346979 7.715122 8.209289 37 H 6.826975 9.047482 4.063640 5.635273 8.037903 38 H 7.997741 10.237933 5.828305 3.487432 9.038846 39 H 6.603404 8.626181 4.888792 3.493183 7.444713 40 H 5.139356 7.188705 2.523421 5.649306 6.209899 41 H 4.155218 4.373016 4.953623 10.722309 4.479373 42 H 7.073284 6.061233 8.293269 14.918987 7.018071 43 H 6.690708 6.008181 7.443073 14.676142 6.926322 44 H 3.255771 3.979191 4.044520 10.890361 4.123802 45 H 2.502194 4.191021 2.731044 9.126947 3.740110 46 H 5.628956 6.876456 3.004067 9.653217 6.615563 47 H 6.645651 7.868860 3.484516 10.566675 7.719460 48 H 6.080906 6.860939 4.186633 11.334627 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335050 1.553700 0.000000 14 C 4.762288 2.551279 1.564315 0.000000 15 C 5.832526 3.921635 2.558870 1.535387 0.000000 16 C 5.436218 2.965922 2.521943 1.506183 2.487805 17 C 7.210472 4.769499 4.812008 3.916855 4.687000 18 C 6.649022 4.352023 4.261483 3.669975 4.361555 19 C 10.301140 8.900610 8.905043 8.914994 9.277655 20 C 7.345726 5.317539 5.269166 4.933196 5.495952 21 C 8.312704 6.334481 6.497545 6.138744 6.788594 22 C 9.181250 7.409100 7.562007 7.335796 7.902916 23 C 9.185251 7.609014 7.601133 7.532379 7.942862 24 C 8.317258 6.786434 6.583916 6.592424 6.877375 25 C 7.354840 5.599141 5.334702 5.232524 5.566718 26 C 3.216467 2.511383 1.526213 2.538022 3.006597 27 C 3.576554 3.563404 2.531936 3.630139 3.686210 28 C 4.216926 4.698327 3.806012 4.781093 4.692875 29 C 4.543104 5.059324 4.349487 5.134530 5.135786 30 C 4.259457 4.380688 3.848672 4.428375 4.669325 31 C 3.604023 3.107274 2.563100 3.124890 3.632408 32 H 3.128628 4.454069 5.201109 6.624740 7.603790 33 H 1.080632 2.860855 3.519077 4.817719 5.829440 34 H 4.300709 2.633969 1.925157 2.514942 3.107305 35 H 4.893969 2.756396 2.167178 1.092589 2.155763 36 H 8.136161 5.727769 5.871017 4.953767 5.687182 37 H 8.550357 6.477465 6.781753 6.302588 7.069199 38 H 10.009040 8.260518 8.517896 8.265958 8.884858 39 H 8.570507 7.253278 6.931581 7.069091 7.214373 40 H 6.821173 5.133839 4.631693 4.609489 4.785482 41 H 3.857978 3.799354 2.721946 3.871891 3.835806 42 H 5.366762 6.103512 5.432285 6.186887 6.105118 43 H 4.927919 5.063780 4.697641 5.102190 5.382955 44 H 2.751287 1.090913 2.188852 2.817117 4.234468 45 H 3.312669 1.090596 2.180963 2.755741 4.191781 46 H 5.994948 4.213032 2.775180 2.167288 1.091778 47 H 6.796042 4.718852 3.511427 2.173522 1.092624 48 H 5.799528 4.243877 2.822653 2.173364 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226354 1.365920 0.000000 19 C 7.736841 6.615142 5.704505 0.000000 20 C 3.596088 2.537544 1.474781 4.229829 0.000000 21 C 4.716971 3.036163 2.503731 3.720638 1.399604 22 C 5.972827 4.412453 3.775675 2.454075 2.420636 23 C 6.317487 5.203861 4.268397 1.436123 2.793708 24 C 5.537284 4.937723 3.764165 2.455449 2.420117 25 C 4.154426 3.755273 2.486269 3.722422 1.399142 26 C 3.866661 6.242890 5.754609 10.281918 6.760435 27 C 4.885339 7.247009 6.567736 10.532116 7.383037 28 C 6.141394 8.539975 7.921672 11.870645 8.765010 29 C 6.585689 8.989286 8.557556 12.909172 9.551815 30 C 5.872029 8.206549 7.956216 12.714912 9.086094 31 C 4.524478 6.840044 6.597475 11.467999 7.751221 32 H 6.774322 7.957673 7.052858 8.817788 7.121584 33 H 5.701586 7.617264 7.188106 11.214174 8.035760 34 H 2.487015 4.230347 3.210617 7.090594 3.800881 35 H 2.119610 4.263438 4.327906 9.794812 5.699088 36 H 3.490989 1.079658 2.207288 6.609307 2.937700 37 H 4.822160 2.755154 2.728325 4.586173 2.159834 38 H 6.860842 5.079867 4.649974 2.672742 3.404135 39 H 6.179310 5.874422 4.633319 2.675160 3.403461 40 H 3.774510 4.019699 2.683994 4.596739 2.149220 41 H 4.908737 7.154314 6.300308 9.778791 6.929009 42 H 7.651469 10.057414 9.635880 13.929362 10.624349 43 H 6.513394 8.760477 8.651381 13.601933 9.856088 44 H 3.364961 5.100258 4.956973 9.801729 6.065856 45 H 2.568511 3.917445 3.500317 8.041169 4.420157 46 H 2.772276 4.813591 4.207724 8.592625 5.106694 47 H 2.698927 4.504247 4.415906 9.460080 5.607674 48 H 3.440134 5.718213 5.414467 10.252813 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786655 2.423849 1.398578 0.000000 25 C 2.412625 2.787743 2.408693 1.386187 0.000000 26 C 8.013333 9.053788 9.017370 7.926548 6.721304 27 C 8.694423 9.601422 9.366903 8.164309 7.084940 28 C 10.077651 10.985408 10.729300 9.507181 8.451338 29 C 10.826228 11.833635 11.705035 10.538837 9.401717 30 C 10.295035 11.402321 11.435752 10.363476 9.137729 31 C 8.936944 10.068060 10.160354 9.137813 7.880385 32 H 7.866735 8.298206 8.033243 7.295597 6.810047 33 H 9.035100 9.989347 10.047226 9.157435 8.112828 34 H 5.114255 5.997725 5.838520 4.730256 3.554164 35 H 6.792628 8.061668 8.388933 7.537087 6.164094 36 H 2.942402 4.260643 5.270334 5.276468 4.277079 37 H 1.084686 2.134243 3.386450 3.871063 3.400016 38 H 2.148071 1.083981 2.155239 3.405049 3.871686 39 H 3.870663 3.405180 2.154723 1.084021 2.148196 40 H 3.393443 3.871319 3.392270 2.143892 1.083594 41 H 8.259316 9.051450 8.684865 7.429725 6.452023 42 H 11.904652 12.901145 12.745055 11.559495 10.443919 43 H 11.017388 12.176827 12.294162 11.268703 10.010346 44 H 7.000581 8.155003 8.480601 7.728963 6.503501 45 H 5.335908 6.428326 6.731716 6.032333 4.856125 46 H 6.466304 7.451890 7.321326 6.158942 4.928234 47 H 6.815216 7.969911 8.110009 7.133834 5.818975 48 H 7.846041 8.947721 8.940576 7.825815 6.543761 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406103 1.385614 0.000000 29 C 2.823776 2.428194 1.385289 0.000000 30 C 2.442391 2.786109 2.382128 1.390364 0.000000 31 C 1.394683 2.379188 2.721813 2.393474 1.384084 32 H 5.593569 5.534375 6.330497 7.105616 7.152846 33 H 3.019776 3.469976 3.845143 3.858316 3.447563 34 H 3.197826 3.606700 4.991607 5.875735 5.636246 35 H 2.754173 4.036317 4.995197 5.050244 4.094275 36 H 7.295976 8.321787 9.609458 10.027795 9.200219 37 H 8.305069 9.126351 10.494365 11.127883 10.472520 38 H 10.023830 10.615957 12.000486 12.818260 12.341277 39 H 8.158833 8.213201 9.504267 10.629225 10.594852 40 H 5.918589 6.168090 7.513217 8.512952 8.339932 41 H 2.144865 1.081633 2.146937 3.403003 3.867634 42 H 3.906733 3.403311 2.146103 1.083176 2.163149 43 H 3.409241 3.869081 3.379067 2.163222 1.083493 44 H 2.740185 3.975963 4.909028 4.966072 4.040692 45 H 3.460742 4.470279 5.690249 6.117329 5.424884 46 H 3.333199 3.681670 4.778931 5.486047 5.257801 47 H 4.013769 4.746837 5.674703 6.000376 5.437277 48 H 2.671078 3.207101 3.963371 4.282196 3.889803 31 32 33 34 35 31 C 0.000000 32 H 6.445908 0.000000 33 H 2.996467 4.159737 0.000000 34 H 4.437076 4.940161 4.869730 0.000000 35 H 2.818407 7.125869 4.747570 3.513624 0.000000 36 H 7.836500 8.765789 8.550653 5.269023 5.208835 37 H 9.093234 8.317958 9.210073 5.642260 6.802839 38 H 10.992911 9.038565 10.823494 7.017084 8.929195 39 H 9.444456 7.353257 9.433118 5.014679 8.076473 40 H 7.139831 6.469298 7.535029 2.781739 5.624272 41 H 3.366510 5.177432 4.032964 3.162784 4.519456 42 H 3.386877 7.870656 4.620463 6.928486 6.058363 43 H 2.134828 7.948871 3.989387 6.558163 4.566265 44 H 2.807683 5.157413 2.724673 3.622864 2.577265 45 H 4.108362 4.585919 3.808680 2.526599 3.065616 46 H 4.264076 7.361915 6.146325 2.675810 3.060782 47 H 4.441078 8.569704 6.762592 3.924956 2.517533 48 H 3.087260 7.838012 5.632227 3.766528 2.474361 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728220 2.460336 0.000000 39 H 6.286957 4.955022 4.298850 0.000000 40 H 4.741853 4.295193 4.955270 2.475046 0.000000 41 H 8.230025 8.803050 10.088259 7.376077 5.490734 42 H 11.091923 12.211036 13.890081 11.609639 9.535627 43 H 9.704491 11.110619 13.083686 11.552919 9.254522 44 H 5.990906 6.998239 8.950602 8.256190 6.085181 45 H 4.823665 5.433680 7.239520 6.611030 4.565634 46 H 5.825017 6.905020 8.480401 6.379159 4.037520 47 H 5.396748 7.009139 8.906343 7.543271 5.144452 48 H 6.716252 8.127391 9.939372 8.087549 5.699665 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457469 5.962421 4.521254 0.000000 45 H 4.539033 7.172133 6.078909 1.773607 0.000000 46 H 3.520113 6.447640 6.092929 4.761678 4.400306 47 H 4.914587 6.921813 6.018959 4.921170 4.846931 48 H 3.562704 5.185040 4.589822 4.430086 4.751010 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329295 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5992574472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5568074793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000202 0.000137 -0.000190 Rot= 1.000000 -0.000006 0.000000 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 3661 3659. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 6 cycles NFock= 6 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 -0.000001463 0.000000577 0.000000441 2 9 -0.000001179 0.000001409 0.000001351 3 9 -0.000000852 0.000000732 0.000000638 4 8 -0.000000408 -0.000001576 0.000001563 5 7 -0.000000171 0.000001250 -0.000001089 6 7 -0.000000628 -0.000000528 0.000000984 7 7 -0.000000756 0.000000854 0.000000696 8 7 -0.000000228 -0.000000038 -0.000000342 9 7 0.000000368 -0.000002473 -0.000001014 10 6 0.000001484 -0.000000712 -0.000000244 11 6 0.000000847 -0.000001178 0.000000914 12 6 0.000000726 0.000000761 0.000000320 13 6 -0.000000514 0.000000963 0.000001508 14 6 -0.000000969 0.000001353 -0.000000322 15 6 -0.000001274 0.000000351 0.000000076 16 6 0.000001620 -0.000001023 0.000000331 17 6 0.000000532 0.000000059 -0.000000843 18 6 -0.000000228 -0.000000493 -0.000000474 19 6 -0.000000734 -0.000000767 -0.000000554 20 6 -0.000000586 -0.000000071 -0.000001835 21 6 -0.000000477 -0.000001511 0.000000322 22 6 0.000000734 -0.000001293 0.000000499 23 6 -0.000000665 -0.000001325 -0.000000995 24 6 -0.000000570 -0.000001379 -0.000001079 25 6 0.000000837 -0.000000298 -0.000001387 26 6 0.000000373 0.000000690 0.000001566 27 6 0.000000694 0.000000861 -0.000001241 28 6 -0.000000848 0.000002151 -0.000000948 29 6 0.000000143 0.000000442 0.000001068 30 6 0.000001397 0.000001341 -0.000001425 31 6 0.000000596 0.000000504 -0.000000298 32 1 0.000001126 -0.000000514 0.000000810 33 1 0.000001133 0.000000211 0.000001460 34 1 0.000000326 0.000001013 -0.000001846 35 1 0.000000284 0.000000281 0.000000424 36 1 -0.000000139 -0.000000469 0.000000157 37 1 0.000000324 -0.000000790 -0.000000278 38 1 0.000000090 -0.000001519 -0.000000719 39 1 -0.000000187 -0.000001018 -0.000000931 40 1 -0.000000576 -0.000000578 0.000000052 41 1 0.000000079 0.000000394 0.000000322 42 1 -0.000000139 0.000001187 0.000001455 43 1 -0.000000021 0.000001300 0.000001052 44 1 0.000000443 -0.000000127 0.000000981 45 1 -0.000000345 -0.000000706 0.000000027 46 1 0.000000148 0.000000010 -0.000000439 47 1 0.000000008 0.000001011 -0.000000480 48 1 -0.000000355 0.000000679 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002473 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 0.000002023 RMS 0.000000399 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= -1.11D-08 DEPred=-1.11D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00000 0.00014 0.00177 0.00305 0.00360 Eigenvalues --- 0.00458 0.00677 0.00791 0.01040 0.01142 Eigenvalues --- 0.01197 0.01519 0.01673 0.01789 0.01831 Eigenvalues --- 0.01883 0.01952 0.02022 0.02062 0.02099 Eigenvalues --- 0.02147 0.02160 0.02190 0.02224 0.02271 Eigenvalues --- 0.02277 0.02345 0.02426 0.02560 0.02702 Eigenvalues --- 0.02848 0.03273 0.03447 0.03859 0.04203 Eigenvalues --- 0.04482 0.04762 0.04911 0.05203 0.05471 Eigenvalues --- 0.05560 0.05683 0.06060 0.06194 0.06856 Eigenvalues --- 0.06910 0.07975 0.08154 0.08498 0.10912 Eigenvalues --- 0.11157 0.12286 0.12597 0.13061 0.13403 Eigenvalues --- 0.13931 0.14640 0.14811 0.15101 0.15315 Eigenvalues --- 0.15519 0.15649 0.15764 0.15872 0.16038 Eigenvalues --- 0.16312 0.16995 0.17615 0.18221 0.18349 Eigenvalues --- 0.19639 0.20561 0.21415 0.21685 0.21792 Eigenvalues --- 0.21932 0.22341 0.22707 0.22903 0.23625 Eigenvalues --- 0.24016 0.24591 0.24794 0.25839 0.25944 Eigenvalues --- 0.26895 0.27568 0.28452 0.29668 0.29749 Eigenvalues --- 0.30781 0.31124 0.31905 0.32416 0.32767 Eigenvalues --- 0.33868 0.34133 0.34471 0.34641 0.34786 Eigenvalues --- 0.35219 0.35340 0.35413 0.35572 0.35640 Eigenvalues --- 0.35907 0.36008 0.36181 0.36510 0.36792 Eigenvalues --- 0.37076 0.37759 0.38032 0.39106 0.40097 Eigenvalues --- 0.40913 0.41287 0.42043 0.42756 0.43142 Eigenvalues --- 0.44100 0.45069 0.45762 0.46585 0.46802 Eigenvalues --- 0.47537 0.47776 0.48214 0.48522 0.49904 Eigenvalues --- 0.50907 0.51744 0.53466 0.55199 0.58371 Eigenvalues --- 0.60437 0.64901 1.27069 Eigenvalue 1 is 1.70D-07 Eigenvector: D5 D6 D56 D7 D59 1 -0.21492 -0.20676 -0.20209 -0.19741 -0.18120 D62 D55 D54 D75 D58 1 -0.16670 -0.16622 -0.16612 -0.14634 -0.14533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 182 181 180 179 178 RFO step: Lambda=-7.46688060D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.08148 0.00464 0.56047 0.20701 0.14641 Iteration 1 RMS(Cart)= 0.00001873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00001 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56284 0.00000 0.00000 0.00000 0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 -0.00001 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 -0.00001 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 -0.00001 0.00000 0.00000 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 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0.00000 0.00000 0.00000 0.00000 2.15701 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07749 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00001 0.00001 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 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0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.146071D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988504 7.925163 6.666753 2 9 0 -2.032089 10.800165 2.837376 3 9 0 2.387626 9.510109 -0.021471 4 8 0 1.075917 8.398710 4.442617 5 7 0 1.120331 11.153828 5.092954 6 7 0 2.125799 10.890929 5.957499 7 7 0 2.739738 12.499698 4.489656 8 7 0 -0.505155 7.357817 6.483475 9 7 0 3.779297 4.284770 11.994646 10 6 0 3.068386 11.722544 5.555553 11 6 0 1.508210 12.107786 4.225966 12 6 0 -0.107256 10.392695 5.135213 13 6 0 -0.066055 9.168033 4.179969 14 6 0 -1.360494 8.308942 4.362936 15 6 0 -1.357674 7.090952 3.428103 16 6 0 -1.491112 7.853097 5.792528 17 6 0 -2.205366 7.240693 8.035370 18 6 0 -0.886386 7.012512 7.763408 19 6 0 2.993005 4.750002 11.280908 20 6 0 0.113074 6.438023 8.683201 21 6 0 -0.104042 6.415734 10.065685 22 6 0 0.834619 5.860848 10.920553 23 6 0 2.016610 5.324462 10.398241 24 6 0 2.249162 5.351250 9.019392 25 6 0 1.301635 5.904950 8.172558 26 6 0 0.048617 9.657480 2.738919 27 6 0 1.174548 9.344552 1.979861 28 6 0 1.292215 9.826342 0.686046 29 6 0 0.322361 10.622741 0.099401 30 6 0 -0.806482 10.941918 0.845691 31 6 0 -0.921985 10.458227 2.137355 32 1 0 4.026200 11.775182 6.052834 33 1 0 0.868652 12.478546 3.437764 34 1 0 0.945603 7.984841 5.312589 35 1 0 -2.220455 8.939517 4.125047 36 1 0 -2.753221 7.027892 8.941037 37 1 0 -1.004647 6.851746 10.484428 38 1 0 0.662262 5.848814 11.990675 39 1 0 3.167286 4.937658 8.618027 40 1 0 1.476151 5.923274 7.103268 41 1 0 1.956078 8.733259 2.410516 42 1 0 0.450888 10.982951 -0.914007 43 1 0 -1.596993 11.561095 0.438669 44 1 0 -0.943543 11.046120 4.882731 45 1 0 -0.223658 10.055683 6.165877 46 1 0 -0.469848 6.482161 3.610090 47 1 0 -2.246589 6.478281 3.596303 48 1 0 -1.352078 7.411016 2.383749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883081 0.000000 3 F 8.726234 5.419515 0.000000 4 O 4.657311 4.243052 4.783709 0.000000 5 N 5.457440 3.892359 5.519528 2.831181 0.000000 6 N 5.954402 5.199177 6.141929 3.099722 1.351858 7 N 7.647148 5.328112 5.423272 4.425903 2.190391 8 N 2.553917 5.241690 7.437396 2.783586 4.357230 9 N 9.351045 12.652200 13.176797 9.014760 10.093930 10 C 7.234693 5.852701 6.038335 4.031926 2.081430 11 C 6.608496 4.021415 5.055889 3.740463 1.346163 12 C 4.090956 3.025073 5.796100 2.419827 1.445019 13 C 4.033550 2.886468 4.877465 1.401764 2.486852 14 C 2.846976 2.997426 5.891879 2.439366 3.844580 15 C 3.720802 3.816026 5.637301 2.943100 5.041746 16 C 1.735410 4.208419 7.182819 2.951202 4.266599 17 C 1.718988 6.302301 9.547697 5.001570 5.918674 18 C 2.540568 6.318603 8.806900 4.098760 5.320596 19 C 8.194543 11.539032 12.278797 7.984392 9.099817 20 C 3.987159 7.602872 9.506977 4.770106 6.011926 21 C 4.706510 8.671161 10.841322 6.078107 6.976867 22 C 6.080501 9.897101 11.638592 6.961511 7.877702 23 C 6.763049 10.175558 11.235110 6.767966 7.932900 24 C 6.292304 9.286393 9.952511 5.622311 7.096555 25 C 4.975340 7.971261 9.017686 4.492466 6.088313 26 C 5.258603 2.375870 3.621110 2.354238 2.988161 27 C 6.427489 3.624453 2.346124 2.639983 3.601078 28 C 7.596570 4.077689 1.341831 4.024518 4.605713 29 C 7.833828 3.615442 2.349017 4.937376 5.084720 30 C 6.909905 2.342865 3.606158 4.790533 4.668699 31 C 5.585907 1.356202 4.063617 3.680688 3.659301 32 H 8.025311 6.927676 6.686752 4.764192 3.122743 33 H 6.785080 3.404663 4.804707 4.206870 2.134917 34 H 4.161072 4.787419 5.732196 0.972173 3.181391 35 H 2.842372 2.270592 6.225239 3.355502 4.123211 36 H 2.456181 7.211432 10.626206 6.064423 6.843647 37 H 4.434248 8.667355 11.355541 6.574597 7.217440 38 H 6.781112 10.749804 12.675710 7.977861 8.713872 39 H 7.115224 9.737475 9.805922 5.812638 7.433501 40 H 4.912358 7.368151 8.028579 3.656096 5.614862 41 H 6.573999 4.512182 2.589264 2.239652 3.708517 42 H 8.868337 4.502384 2.591687 5.980166 6.046564 43 H 7.344748 2.553844 4.505049 5.759925 5.404820 44 H 4.135816 2.330001 6.124313 3.358676 2.077347 45 H 3.526239 3.860517 6.737932 2.721044 2.040440 46 H 4.215337 4.656484 5.524660 2.599164 5.152866 47 H 3.474416 4.393251 6.614849 3.929802 5.952887 48 H 4.613714 3.486334 4.916977 3.333112 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262658 0.000000 8 N 4.436378 6.398718 0.000000 9 N 9.100689 11.175446 7.627133 0.000000 10 C 1.319702 1.359454 5.716824 9.863458 0.000000 11 C 2.204623 1.319010 5.631358 11.256545 2.085752 12 C 2.431239 3.600219 3.344640 9.973157 3.468412 13 C 3.306388 4.366734 2.962403 9.985097 4.271121 14 C 4.622069 5.864332 2.476474 10.042629 5.717515 15 C 5.742147 6.868058 3.183285 10.375393 6.750385 16 C 4.726276 6.417824 1.301852 8.886868 5.984797 17 C 6.033304 8.042592 2.304954 7.760769 7.351798 18 C 5.232274 7.346798 1.379421 6.863858 6.534466 19 C 8.173232 10.307426 6.484843 1.159361 9.022290 20 C 5.595434 7.824902 2.463133 5.389189 6.814852 21 C 6.471225 8.728906 3.725673 4.831379 7.652961 22 C 7.183368 9.437174 4.870686 3.508394 8.254237 23 C 7.121634 9.322999 5.081263 2.595483 8.092794 24 C 6.330754 8.476997 4.247759 3.511528 7.298129 25 C 5.517764 7.689123 2.868504 4.834475 6.619253 26 C 4.024343 4.287821 4.429087 11.333687 4.617024 27 C 4.372386 4.324793 5.201063 11.518769 4.693297 28 C 5.442097 4.869250 6.552429 12.836628 5.519280 29 C 6.135277 5.351730 7.218096 13.914637 6.206433 30 C 5.893339 5.317973 6.687389 13.771208 6.148721 31 C 4.906090 4.807197 5.354909 12.545111 5.404224 32 H 2.098217 2.150217 6.342850 9.564118 1.080494 33 H 3.232647 2.146599 6.114374 12.199592 3.145695 34 H 3.202205 4.927481 1.966935 8.146792 4.305305 35 H 5.104489 6.116481 3.317560 10.935917 6.145195 36 H 6.901405 8.940250 3.346978 7.715118 8.209285 37 H 6.826989 9.047490 4.063647 5.635268 8.037915 38 H 7.997755 10.237942 5.828312 3.487428 9.038857 39 H 6.603374 8.626164 4.888795 3.493190 7.444677 40 H 5.139302 7.188670 2.523417 5.649314 6.209844 41 H 4.155169 4.372986 4.953635 10.722347 4.479320 42 H 7.073287 6.061265 8.293272 14.919024 7.018084 43 H 6.690724 6.008220 7.443073 14.676171 6.926350 44 H 3.255774 3.979190 4.044520 10.890381 4.123810 45 H 2.502200 4.191020 2.731042 9.126973 3.740117 46 H 5.628938 6.876469 3.004057 9.653214 6.615553 47 H 6.645637 7.868863 3.484528 10.566691 7.719450 48 H 6.080880 6.860939 4.186628 11.334626 6.941910 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335052 1.553700 0.000000 14 C 4.762294 2.551283 1.564317 0.000000 15 C 5.832539 3.921642 2.558877 1.535389 0.000000 16 C 5.436215 2.965920 2.521942 1.506184 2.487805 17 C 7.210465 4.769496 4.812007 3.916853 4.686994 18 C 6.649016 4.352022 4.261485 3.669975 4.361552 19 C 10.301156 8.900628 8.905065 8.915006 9.277662 20 C 7.345717 5.317536 5.269169 4.933196 5.495950 21 C 8.312709 6.334491 6.497556 6.138750 6.788594 22 C 9.181257 7.409112 7.562021 7.335804 7.902918 23 C 9.185257 7.609025 7.601148 7.532388 7.942866 24 C 8.317255 6.786436 6.583926 6.592430 6.877379 25 C 7.354824 5.599133 5.334703 5.232526 5.566721 26 C 3.216476 2.511386 1.526215 2.538027 3.006609 27 C 3.576560 3.563407 2.531942 3.630147 3.686227 28 C 4.216950 4.698335 3.806017 4.781097 4.692883 29 C 4.543141 5.059337 4.349491 5.134530 5.135787 30 C 4.259496 4.380703 3.848676 4.428375 4.669326 31 C 3.604052 3.107287 2.563102 3.124889 3.632410 32 H 3.128633 4.454072 5.201096 6.624730 7.603770 33 H 1.080629 2.860857 3.519096 4.817741 5.829476 34 H 4.300692 2.633958 1.925156 2.514949 3.107317 35 H 4.893982 2.756406 2.167181 1.092588 2.155762 36 H 8.136156 5.727769 5.871017 4.953765 5.687176 37 H 8.550366 6.477479 6.781765 6.302595 7.069198 38 H 10.009050 8.260532 8.517910 8.265965 8.884858 39 H 8.570501 7.253279 6.931589 7.069098 7.214378 40 H 6.821150 5.133824 4.631689 4.609489 4.785486 41 H 3.857963 3.799348 2.721950 3.871903 3.835832 42 H 5.366797 6.103523 5.432288 6.186886 6.105119 43 H 4.927959 5.063793 4.697642 5.102186 5.382952 44 H 2.751285 1.090911 2.188852 2.817123 4.234478 45 H 3.312666 1.090594 2.180961 2.755738 4.191781 46 H 5.994971 4.213045 2.775198 2.167292 1.091779 47 H 6.796052 4.718859 3.511433 2.173525 1.092624 48 H 5.799540 4.243883 2.822653 2.173367 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736848 6.615144 5.704510 0.000000 20 C 3.596086 2.537544 1.474780 4.229835 0.000000 21 C 4.716974 3.036165 2.503734 3.720636 1.399606 22 C 5.972832 4.412456 3.775679 2.454071 2.420641 23 C 6.317492 5.203863 4.268401 1.436124 2.793713 24 C 5.537286 4.937724 3.764167 2.455454 2.420118 25 C 4.154426 3.755275 2.486269 3.722429 1.399142 26 C 3.866664 6.242891 5.754614 10.281942 6.760439 27 C 4.885346 7.247015 6.567745 10.532149 7.383048 28 C 6.141397 8.539977 7.921679 11.870679 8.765019 29 C 6.585689 8.989286 8.557560 12.909202 9.551821 30 C 5.872029 8.206548 7.956219 12.714939 9.086100 31 C 4.524478 6.840042 6.597477 11.468023 7.751225 32 H 6.774307 7.957666 7.052843 8.817789 7.121562 33 H 5.701594 7.617261 7.188107 11.214195 8.035759 34 H 2.487022 4.230355 3.210627 7.090618 3.800891 35 H 2.119609 4.263432 4.327905 9.794822 5.699087 36 H 3.490987 1.079658 2.207288 6.609304 2.937699 37 H 4.822165 2.755157 2.728329 4.586168 2.159835 38 H 6.860845 5.079868 4.649978 2.672736 3.404139 39 H 6.179312 5.874424 4.633320 2.675167 3.403462 40 H 3.774507 4.019699 2.683991 4.596747 2.149217 41 H 4.908748 7.154324 6.300320 9.778825 6.929022 42 H 7.651468 10.057412 9.635882 13.929392 10.624354 43 H 6.513392 8.760471 8.651380 13.601956 9.856089 44 H 3.364961 5.100256 4.956971 9.801744 6.065853 45 H 2.568504 3.917440 3.500315 8.041189 4.420155 46 H 2.772270 4.813574 4.207710 8.592623 5.106682 47 H 2.698939 4.504253 4.415917 9.460098 5.607688 48 H 3.440136 5.718210 5.414462 10.252813 6.540372 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786651 2.423848 1.398579 0.000000 25 C 2.412624 2.787746 2.408697 1.386189 0.000000 26 C 8.013346 9.053803 9.017387 7.926560 6.721307 27 C 8.694441 9.601444 9.366927 8.164328 7.084950 28 C 10.077668 10.985430 10.729325 9.507200 8.451347 29 C 10.826243 11.833654 11.705057 10.538853 9.401723 30 C 10.295049 11.402339 11.435772 10.363489 9.137734 31 C 8.936957 10.068075 10.160371 9.137824 7.880387 32 H 7.866737 8.298206 8.033231 7.295562 6.810000 33 H 9.035106 9.989356 10.047237 9.157441 8.112824 34 H 5.114271 5.997743 5.838538 4.730270 3.554170 35 H 6.792632 8.061674 8.388940 7.537091 6.164094 36 H 2.942401 4.260642 5.270333 5.276467 4.277080 37 H 1.084685 2.134241 3.386447 3.871058 3.400015 38 H 2.148071 1.083980 2.155238 3.405047 3.871688 39 H 3.870660 3.405179 2.154724 1.084022 2.148197 40 H 3.393441 3.871321 3.392274 2.143895 1.083593 41 H 8.259335 9.051472 8.684890 7.429746 6.452035 42 H 11.904665 12.901163 12.745076 11.559510 10.443923 43 H 11.017398 12.176841 12.294178 11.268713 10.010348 44 H 7.000589 8.155011 8.480609 7.728963 6.503492 45 H 5.335919 6.428339 6.731728 6.032336 4.856117 46 H 6.466292 7.451881 7.321321 6.158938 4.928229 47 H 6.815227 7.969926 8.110027 7.133854 5.818996 48 H 7.846038 8.947719 8.940573 7.825811 6.543755 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442394 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379186 2.721811 2.393473 1.384085 32 H 5.593555 5.534346 6.330486 7.105625 7.152865 33 H 3.019810 3.470010 3.845197 3.858382 3.447628 34 H 3.197825 3.606703 4.991610 5.875736 5.636247 35 H 2.754180 4.036325 4.995201 5.050245 4.094277 36 H 7.295978 8.321794 9.609461 10.027795 9.200218 37 H 8.305084 9.126370 10.494383 11.127899 10.472536 38 H 10.023846 10.615980 12.000509 12.818281 12.341296 39 H 8.158844 8.213220 9.504286 10.629241 10.594866 40 H 5.918589 6.168096 7.513223 8.512954 8.339932 41 H 2.144864 1.081634 2.146937 3.403002 3.867633 42 H 3.906734 3.403308 2.146100 1.083175 2.163146 43 H 3.409242 3.869079 3.379066 2.163223 1.083492 44 H 2.740188 3.975965 4.909036 4.966086 4.040710 45 H 3.460742 4.470281 5.690256 6.117337 5.424894 46 H 3.333227 3.681707 4.778959 5.486068 5.257819 47 H 4.013775 4.746849 5.674702 6.000365 5.437263 48 H 2.671085 3.207105 3.963368 4.282193 3.889803 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996520 4.159738 0.000000 34 H 4.437076 4.940113 4.869730 0.000000 35 H 2.818408 7.125872 4.747596 3.513629 0.000000 36 H 7.836499 8.765788 8.550650 5.269031 5.208830 37 H 9.093249 8.317972 9.210081 5.642277 6.802845 38 H 10.992928 9.038577 10.823504 7.017103 8.929200 39 H 9.444466 7.353209 9.433125 5.014690 8.076478 40 H 7.139829 6.469234 7.535023 2.781739 5.624270 41 H 3.366508 5.177372 4.032977 3.162786 4.519467 42 H 3.386875 7.870665 4.620524 6.928486 6.058363 43 H 2.134827 7.948898 3.989447 6.558162 4.566263 44 H 2.807699 5.157423 2.724669 3.622855 2.577279 45 H 4.108369 4.585930 3.808675 2.526590 3.065617 46 H 4.264092 7.361896 6.146374 2.675828 3.060784 47 H 4.441067 8.569690 6.762621 3.924979 2.517526 48 H 3.087262 7.837984 5.632269 3.766526 2.474371 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728218 2.460334 0.000000 39 H 6.286956 4.955019 4.298849 0.000000 40 H 4.741853 4.295190 4.955271 2.475050 0.000000 41 H 8.230035 8.803070 10.088282 7.376097 5.490744 42 H 11.091921 12.211051 13.890100 11.609654 9.535628 43 H 9.704486 11.110630 13.083701 11.552930 9.254519 44 H 5.990905 6.998251 8.950613 8.256190 6.085167 45 H 4.823663 5.433695 7.239536 6.611030 4.565617 46 H 5.824999 6.905007 8.480390 6.379159 4.037519 47 H 5.396752 7.009149 8.906354 7.543294 5.144476 48 H 6.716249 8.127391 9.939370 8.087544 5.699659 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457463 5.962433 4.521270 0.000000 45 H 4.539029 7.172140 6.078916 1.773602 0.000000 46 H 3.520162 6.447660 6.092942 4.761694 4.400309 47 H 4.914614 6.921801 6.018939 4.921177 4.846934 48 H 3.562715 5.185037 4.589824 4.430101 4.751009 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773418 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982654397 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558155362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000020 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2308 2110. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000837 -0.000000401 -0.000000131 2 9 0.000000557 0.000000936 0.000000198 3 9 0.000000147 0.000000331 -0.000000484 4 8 0.000000345 0.000000189 -0.000001406 5 7 0.000000996 -0.000000072 0.000000494 6 7 0.000000628 -0.000000865 0.000001839 7 7 0.000001972 -0.000000523 0.000000886 8 7 0.000000584 -0.000000482 0.000000434 9 7 -0.000000094 -0.000001688 -0.000001282 10 6 -0.000001977 0.000001070 -0.000001495 11 6 0.000002252 0.000000695 0.000001945 12 6 0.000000187 -0.000000205 -0.000000955 13 6 -0.000000384 0.000000081 0.000000030 14 6 0.000000165 0.000000578 -0.000000398 15 6 -0.000000133 0.000000742 0.000000700 16 6 -0.000000088 0.000000026 -0.000000940 17 6 0.000000433 0.000000292 0.000000576 18 6 -0.000000596 -0.000000238 -0.000000391 19 6 -0.000000046 -0.000001695 -0.000001337 20 6 -0.000000160 -0.000001162 0.000000595 21 6 -0.000000088 -0.000000451 -0.000000763 22 6 -0.000000792 -0.000001303 -0.000000937 23 6 0.000000011 -0.000001095 -0.000001533 24 6 -0.000000324 -0.000000648 -0.000001596 25 6 0.000000588 -0.000001815 0.000000745 26 6 -0.000001144 0.000000599 0.000000706 27 6 0.000000423 0.000000201 0.000000677 28 6 0.000000003 0.000002052 0.000000770 29 6 0.000000058 0.000001173 0.000000347 30 6 -0.000000159 0.000001057 0.000001145 31 6 -0.000000211 0.000001340 0.000000748 32 1 -0.000000094 -0.000000778 0.000000264 33 1 -0.000000167 0.000000449 0.000000012 34 1 -0.000000137 -0.000000646 0.000000909 35 1 -0.000000167 0.000000950 0.000000201 36 1 0.000000114 -0.000000183 -0.000000074 37 1 -0.000000316 -0.000000602 -0.000000230 38 1 -0.000000106 -0.000001380 -0.000000209 39 1 -0.000000388 -0.000001121 -0.000000876 40 1 0.000000196 -0.000000587 -0.000000838 41 1 -0.000000131 0.000000164 -0.000000148 42 1 -0.000000122 0.000001315 0.000000380 43 1 0.000000007 0.000001287 0.000000703 44 1 -0.000000095 0.000000628 0.000000315 45 1 -0.000000024 -0.000001023 0.000001394 46 1 -0.000000207 0.000000521 -0.000000279 47 1 -0.000000314 0.000000991 0.000000040 48 1 -0.000000368 0.000001299 -0.000000755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002252 RMS 0.000000823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002014 RMS 0.000000445 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= 1.18D-11 DEPred=-1.15D-10 R=-1.03D-01 Trust test=-1.03D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00107 0.00203 0.00340 0.00419 Eigenvalues --- 0.00495 0.00754 0.00859 0.01071 0.01163 Eigenvalues --- 0.01504 0.01693 0.01726 0.01787 0.01852 Eigenvalues --- 0.01937 0.01971 0.02027 0.02106 0.02135 Eigenvalues --- 0.02162 0.02187 0.02213 0.02241 0.02271 Eigenvalues --- 0.02317 0.02380 0.02485 0.02654 0.02764 Eigenvalues --- 0.02872 0.03366 0.03409 0.04275 0.04464 Eigenvalues --- 0.04650 0.04902 0.04960 0.05301 0.05521 Eigenvalues --- 0.05570 0.05671 0.06109 0.06738 0.06974 Eigenvalues --- 0.07338 0.07731 0.08090 0.08644 0.10634 Eigenvalues --- 0.11344 0.12704 0.12892 0.13271 0.13822 Eigenvalues --- 0.14006 0.14847 0.15138 0.15245 0.15549 Eigenvalues --- 0.15647 0.15683 0.15893 0.15930 0.16126 Eigenvalues --- 0.16700 0.17015 0.17651 0.18681 0.18976 Eigenvalues --- 0.19950 0.20824 0.21102 0.21896 0.22124 Eigenvalues --- 0.22365 0.22729 0.22823 0.22912 0.23890 Eigenvalues --- 0.24225 0.24502 0.24621 0.26158 0.26498 Eigenvalues --- 0.26970 0.27789 0.29143 0.29958 0.30130 Eigenvalues --- 0.30797 0.31808 0.32651 0.32703 0.33262 Eigenvalues --- 0.33848 0.34065 0.34526 0.34551 0.34997 Eigenvalues --- 0.35247 0.35347 0.35420 0.35511 0.35639 Eigenvalues --- 0.35808 0.36030 0.36179 0.36528 0.37195 Eigenvalues --- 0.37220 0.37545 0.38489 0.39356 0.40009 Eigenvalues --- 0.40370 0.41592 0.42668 0.42894 0.43719 Eigenvalues --- 0.44272 0.45794 0.46144 0.46594 0.46880 Eigenvalues --- 0.47649 0.47854 0.48247 0.48706 0.50061 Eigenvalues --- 0.50836 0.51622 0.53529 0.55252 0.58334 Eigenvalues --- 0.60634 0.65269 1.26856 Eigenvalue 1 is 5.30D-07 Eigenvector: D71 D76 D75 D56 D5 1 -0.20184 -0.19614 -0.17797 -0.17406 -0.17080 D59 D70 D28 A85 D92 1 -0.16180 0.15704 0.15550 0.15460 0.14976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 183 182 181 180 179 RFO step: Lambda=-1.04909901D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01653 0.01877 0.00489 0.63801 0.32180 Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 0.00000 0.00000 0.00000 -0.00001 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06092 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90147 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00000 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00001 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.980236D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925136 6.666750 2 9 0 -2.032091 10.800167 2.837377 3 9 0 2.387642 9.510146 -0.021460 4 8 0 1.075915 8.398679 4.442595 5 7 0 1.120341 11.153819 5.092937 6 7 0 2.125815 10.890938 5.957483 7 7 0 2.739733 12.499704 4.489624 8 7 0 -0.505150 7.357808 6.483479 9 7 0 3.779295 4.284778 11.994653 10 6 0 3.068387 11.722564 5.555525 11 6 0 1.508208 12.107777 4.225943 12 6 0 -0.107240 10.392674 5.135209 13 6 0 -0.066053 9.168018 4.179963 14 6 0 -1.360496 8.308938 4.362939 15 6 0 -1.357696 7.090956 3.428097 16 6 0 -1.491107 7.853082 5.792529 17 6 0 -2.205364 7.240687 8.035375 18 6 0 -0.886384 7.012508 7.763414 19 6 0 2.992999 4.750012 11.280921 20 6 0 0.113074 6.438018 8.683210 21 6 0 -0.104049 6.415736 10.065692 22 6 0 0.834607 5.860846 10.920562 23 6 0 2.016601 5.324461 10.398252 24 6 0 2.249162 5.351248 9.019405 25 6 0 1.301637 5.904943 8.172571 26 6 0 0.048614 9.657473 2.738918 27 6 0 1.174553 9.344562 1.979864 28 6 0 1.292228 9.826374 0.686059 29 6 0 0.322372 10.622769 0.099413 30 6 0 -0.806478 10.941931 0.845699 31 6 0 -0.921985 10.458228 2.137358 32 1 0 4.026202 11.775213 6.052803 33 1 0 0.868642 12.478520 3.437738 34 1 0 0.945611 7.984818 5.312574 35 1 0 -2.220456 8.939521 4.125065 36 1 0 -2.753218 7.027886 8.941043 37 1 0 -1.004654 6.851755 10.484431 38 1 0 0.662247 5.848815 11.990685 39 1 0 3.167289 4.937660 8.618045 40 1 0 1.476161 5.923267 7.103282 41 1 0 1.956081 8.733263 2.410514 42 1 0 0.450900 10.982986 -0.913993 43 1 0 -1.596993 11.561104 0.438677 44 1 0 -0.943537 11.046094 4.882742 45 1 0 -0.223629 10.055650 6.165872 46 1 0 -0.469862 6.482168 3.610058 47 1 0 -2.246605 6.478283 3.596321 48 1 0 -1.352131 7.411029 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883096 0.000000 3 F 8.726247 5.419515 0.000000 4 O 4.657319 4.243061 4.783699 0.000000 5 N 5.457463 3.892358 5.519490 2.831204 0.000000 6 N 5.954436 5.199181 6.141898 3.099764 1.351859 7 N 7.647174 5.328100 5.423219 4.425936 2.190393 8 N 2.553920 5.241702 7.437408 2.783592 4.357238 9 N 9.351036 12.652202 13.176803 9.014767 10.093931 10 C 7.234724 5.852693 6.038292 4.031969 2.081428 11 C 6.608514 4.021402 5.055841 3.740485 1.346163 12 C 4.090972 3.025084 5.796078 2.419831 1.445021 13 C 4.033558 2.886478 4.877462 1.401766 2.486857 14 C 2.846975 2.997432 5.891892 2.439364 3.844580 15 C 3.720789 3.816019 5.637330 2.943095 5.041747 16 C 1.735413 4.208431 7.182828 2.951202 4.266609 17 C 1.718987 6.302310 9.547709 5.001580 5.918687 18 C 2.540567 6.318611 8.806913 4.098771 5.320606 19 C 8.194534 11.539036 12.278809 7.984402 9.099821 20 C 3.987157 7.602883 9.506993 4.770122 6.011940 21 C 4.706504 8.671166 10.841334 6.078124 6.976880 22 C 6.080493 9.897107 11.638607 6.961529 7.877717 23 C 6.763040 10.175563 11.235125 6.767980 7.932910 24 C 6.292300 9.286405 9.952530 5.622324 7.096563 25 C 4.975339 7.971277 9.017707 4.492481 6.088326 26 C 5.258608 2.375873 3.621111 2.354236 2.988153 27 C 6.427498 3.624456 2.346125 2.639975 3.601051 28 C 7.596582 4.077688 1.341833 4.024509 4.605674 29 C 7.833840 3.615440 2.349017 4.937371 5.084687 30 C 6.909915 2.342862 3.606158 4.790532 4.668678 31 C 5.585916 1.356201 4.063618 3.680689 3.659288 32 H 8.025344 6.927669 6.686709 4.764236 3.122739 33 H 6.785088 3.404637 4.804650 4.206876 2.134917 34 H 4.161085 4.787432 5.732190 0.972175 3.181405 35 H 2.842365 2.270600 6.225259 3.355502 4.123205 36 H 2.456181 7.211440 10.626218 6.064434 6.843661 37 H 4.434242 8.667354 11.355548 6.574612 7.217449 38 H 6.781105 10.749809 12.675723 7.977881 8.713888 39 H 7.115222 9.737488 9.805944 5.812649 7.433506 40 H 4.912361 7.368170 8.028602 3.656106 5.614870 41 H 6.574005 4.512185 2.589265 2.239641 3.708496 42 H 8.868349 4.502381 2.591687 5.980161 6.046531 43 H 7.344757 2.553839 4.505050 5.759925 5.404805 44 H 4.135814 2.330011 6.124304 3.358679 2.077349 45 H 3.526260 3.860534 6.737907 2.721038 2.040446 46 H 4.215340 4.656469 5.524663 2.599145 5.152863 47 H 3.474383 4.393256 6.614891 3.929788 5.952884 48 H 4.613693 3.486313 4.917032 3.333126 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436401 6.398736 0.000000 9 N 9.100702 11.175472 7.627124 0.000000 10 C 1.319702 1.359451 5.716849 9.863489 0.000000 11 C 2.204624 1.319010 5.631366 11.256554 2.085746 12 C 2.431242 3.600224 3.344634 9.973140 3.468412 13 C 3.306405 4.366745 2.962406 9.985094 4.271135 14 C 4.622084 5.864337 2.476481 10.042628 5.717527 15 C 5.742170 6.868065 3.183301 10.375413 6.750404 16 C 4.726299 6.417839 1.301853 8.886860 5.984818 17 C 6.033330 8.042611 2.304957 7.760761 7.351825 18 C 5.232299 7.346819 1.379422 6.863851 6.534494 19 C 8.173248 10.307453 6.484836 1.159361 9.022324 20 C 5.595463 7.824931 2.463134 5.389182 6.814889 21 C 6.471252 8.728935 3.725672 4.831380 7.652998 22 C 7.183397 9.437209 4.870683 3.508397 8.254280 23 C 7.121658 9.323032 5.081257 2.595482 8.092835 24 C 6.330778 8.477028 4.247757 3.511519 7.298168 25 C 5.517792 7.689154 2.868506 4.834463 6.619294 26 C 4.024347 4.287816 4.429092 11.333688 4.617024 27 C 4.372371 4.324766 5.201071 11.518771 4.693277 28 C 5.442066 4.869196 6.552440 12.836631 5.519237 29 C 6.135251 5.351678 7.218106 13.914639 6.206392 30 C 5.893325 5.317937 6.687398 13.771208 6.148693 31 C 4.906086 4.807178 5.354916 12.545110 5.404210 32 H 2.098213 2.150214 6.342878 9.564160 1.080494 33 H 3.232649 2.146600 6.114371 12.199595 3.145691 34 H 3.202237 4.927506 1.966943 8.146793 4.305339 35 H 5.104494 6.116476 3.317560 10.935907 6.145194 36 H 6.901432 8.940270 3.346981 7.715108 8.209313 37 H 6.827012 9.047513 4.063646 5.635273 8.037945 38 H 7.997784 10.237978 5.828310 3.487437 9.038900 39 H 6.603392 8.626192 4.888793 3.493177 7.444712 40 H 5.139325 7.188696 2.523422 5.649300 6.209878 41 H 4.155161 4.372972 4.953642 10.722352 4.479312 42 H 7.073259 6.061210 8.293282 14.919026 7.018039 43 H 6.690713 6.008188 7.443080 14.676170 6.926325 44 H 3.255773 3.979196 4.044502 10.890354 4.123807 45 H 2.502202 4.191029 2.731021 9.126941 3.740120 46 H 5.628960 6.876472 3.004087 9.653253 6.615572 47 H 6.645651 7.868867 3.484524 10.566689 7.719463 48 H 6.080912 6.860954 4.186649 11.334662 6.941939 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335056 1.553696 0.000000 14 C 4.762291 2.551275 1.564315 0.000000 15 C 5.832535 3.921634 2.558873 1.535388 0.000000 16 C 5.436222 2.965920 2.521944 1.506184 2.487804 17 C 7.210476 4.769498 4.812012 3.916855 4.687000 18 C 6.649026 4.352017 4.261489 3.669979 4.361567 19 C 10.301166 8.900612 8.905065 8.915007 9.277683 20 C 7.345733 5.317533 5.269176 4.933203 5.495971 21 C 8.312723 6.334486 6.497561 6.138751 6.788609 22 C 9.181275 7.409106 7.562026 7.335806 7.902936 23 C 9.185273 7.609015 7.601150 7.532390 7.942886 24 C 8.317269 6.786426 6.583931 6.592438 6.877407 25 C 7.354842 5.599128 5.334712 5.232537 5.566751 26 C 3.216465 2.511378 1.526214 2.538027 3.006607 27 C 3.576528 3.563387 2.531937 3.630156 3.686246 28 C 4.216898 4.698313 3.806013 4.781109 4.692909 29 C 4.543094 5.059322 4.349490 5.134541 5.135803 30 C 4.259462 4.380697 3.848677 4.428382 4.669329 31 C 3.604031 3.107284 2.563104 3.124892 3.632406 32 H 3.128627 4.454070 5.201110 6.624743 7.603796 33 H 1.080631 2.860858 3.519088 4.817725 5.829453 34 H 4.300706 2.633956 1.925158 2.514954 3.107325 35 H 4.893972 2.756397 2.167181 1.092588 2.155762 36 H 8.136167 5.727772 5.871022 4.953767 5.687181 37 H 8.550376 6.477472 6.781767 6.302593 7.069209 38 H 10.009069 8.260528 8.517916 8.265967 8.884874 39 H 8.570513 7.253266 6.931595 7.069108 7.214412 40 H 6.821164 5.133816 4.631698 4.609505 4.785523 41 H 3.857942 3.799328 2.721946 3.871911 3.835853 42 H 5.366749 6.103509 5.432287 6.186897 6.105134 43 H 4.927932 5.063793 4.697644 5.102190 5.382947 44 H 2.751292 1.090912 2.188846 2.817104 4.234459 45 H 3.312674 1.090596 2.180953 2.755729 4.191770 46 H 5.994960 4.213031 2.775183 2.167290 1.091779 47 H 6.796047 4.718847 3.511427 2.173520 1.092624 48 H 5.799541 4.243880 2.822660 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615134 5.704503 0.000000 20 C 3.596087 2.537542 1.474781 4.229827 0.000000 21 C 4.716971 3.036157 2.503731 3.720635 1.399606 22 C 5.972828 4.412446 3.775674 2.454072 2.420637 23 C 6.317486 5.203854 4.268395 1.436123 2.793706 24 C 5.537284 4.937721 3.764166 2.455450 2.420117 25 C 4.154428 3.755275 2.486271 3.722420 1.399144 26 C 3.866666 6.242895 5.754618 10.281945 6.760448 27 C 4.885352 7.247023 6.567753 10.532155 7.383060 28 C 6.141407 8.539988 7.921689 11.870686 8.765032 29 C 6.585699 8.989295 8.557569 12.909208 9.551833 30 C 5.872038 8.206554 7.956226 12.714942 9.086109 31 C 4.524484 6.840047 6.597482 11.468024 7.751233 32 H 6.774330 7.957696 7.052875 8.817833 7.121605 33 H 5.701591 7.617262 7.188107 11.214199 8.035766 34 H 2.487028 4.230369 3.210640 7.090623 3.800907 35 H 2.119607 4.263425 4.327899 9.794814 5.699084 36 H 3.490990 1.079658 2.207287 6.609293 2.937695 37 H 4.822162 2.755149 2.728326 4.586169 2.159836 38 H 6.860843 5.079859 4.649974 2.672740 3.404136 39 H 6.179311 5.874422 4.633320 2.675163 3.403462 40 H 3.774512 4.019704 2.683997 4.596737 2.149221 41 H 4.908752 7.154332 6.300328 9.778834 6.929035 42 H 7.651478 10.057421 9.635892 13.929399 10.624366 43 H 6.513399 8.760476 8.651385 13.601958 9.856097 44 H 3.364947 5.100238 4.956950 9.801717 6.065834 45 H 2.568500 3.917439 3.500300 8.041157 4.420138 46 H 2.772278 4.813601 4.207745 8.592666 5.106724 47 H 2.698921 4.504239 4.415910 9.460097 5.607686 48 H 3.440136 5.718213 5.414479 10.252850 6.540401 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408035 1.399153 0.000000 24 C 2.786656 2.423852 1.398578 0.000000 25 C 2.412627 2.787744 2.408690 1.386185 0.000000 26 C 8.013350 9.053810 9.017392 7.926570 6.721320 27 C 8.694449 9.601454 9.366937 8.164341 7.084966 28 C 10.077676 10.985440 10.729335 9.507215 8.451366 29 C 10.826249 11.833662 11.705065 10.538866 9.401740 30 C 10.295053 11.402344 11.435778 10.363500 9.137749 31 C 8.936959 10.068079 10.160375 9.137833 7.880400 32 H 7.866781 8.298259 8.033282 7.295610 6.810047 33 H 9.035112 9.989366 10.047245 9.157448 8.112832 34 H 5.114287 5.997758 5.838547 4.730278 3.554183 35 H 6.792622 8.061664 8.388932 7.537091 6.164098 36 H 2.942390 4.260629 5.270321 5.276462 4.277078 37 H 1.084686 2.134242 3.386448 3.871064 3.400019 38 H 2.148071 1.083981 2.155241 3.405051 3.871687 39 H 3.870665 3.405182 2.154724 1.084022 2.148195 40 H 3.393444 3.871320 3.392267 2.143890 1.083594 41 H 8.259347 9.051486 8.684903 7.429761 6.452053 42 H 11.904672 12.901172 12.745085 11.559524 10.443942 43 H 11.017400 12.176844 12.294182 11.268723 10.010361 44 H 7.000566 8.154990 8.480586 7.728944 6.503477 45 H 5.335903 6.428321 6.731702 6.032308 4.856093 46 H 6.466331 7.451923 7.321363 6.158986 4.928278 47 H 6.815219 7.969918 8.110024 7.133860 5.819004 48 H 7.846059 8.947745 8.940607 7.825855 6.543799 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442394 2.786109 2.382125 1.390363 0.000000 31 C 1.394685 2.379187 2.721811 2.393474 1.384086 32 H 5.593556 5.534328 6.330445 7.105584 7.152838 33 H 3.019785 3.469967 3.845132 3.858320 3.447579 34 H 3.197826 3.606698 4.991605 5.875735 5.636250 35 H 2.754185 4.036339 4.995220 5.050264 4.094291 36 H 7.295982 8.321801 9.609471 10.027804 9.200225 37 H 8.305084 9.126373 10.494386 11.127900 10.472534 38 H 10.023852 10.615989 12.000518 12.818287 12.341300 39 H 8.158855 8.213235 9.504304 10.629258 10.594879 40 H 5.918603 6.168114 7.513244 8.512974 8.339950 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403310 2.146101 1.083175 2.163146 43 H 3.409243 3.869081 3.379066 2.163223 1.083493 44 H 2.740185 3.975955 4.909024 4.966081 4.040712 45 H 3.460734 4.470260 5.690233 6.117325 5.424892 46 H 3.333206 3.681702 4.778959 5.486058 5.257801 47 H 4.013779 4.746874 5.674741 6.000398 5.437283 48 H 2.671095 3.207149 3.963416 4.282220 3.889806 31 32 33 34 35 31 C 0.000000 32 H 6.445907 0.000000 33 H 2.996484 4.159735 0.000000 34 H 4.437080 4.940149 4.869733 0.000000 35 H 2.818417 7.125872 4.747574 3.513633 0.000000 36 H 7.836504 8.765819 8.550652 5.269045 5.208822 37 H 9.093246 8.318009 9.210082 5.642293 6.802829 38 H 10.992931 9.038629 10.823516 7.017119 8.929189 39 H 9.444477 7.353253 9.433130 5.014695 8.076482 40 H 7.139845 6.469273 7.535028 2.781746 5.624281 41 H 3.366510 5.177367 4.032948 3.162779 4.519478 42 H 3.386876 7.870620 4.620465 6.928484 6.058382 43 H 2.134827 7.948873 3.989408 6.558165 4.566274 44 H 2.807701 5.157418 2.724679 3.622851 2.577256 45 H 4.108369 4.585929 3.808684 2.526575 3.065609 46 H 4.264072 7.361923 6.146342 2.675833 3.060783 47 H 4.441076 8.569707 6.762601 3.924974 2.517528 48 H 3.087257 7.838020 5.632247 3.766550 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.338920 0.000000 38 H 4.728205 2.460334 0.000000 39 H 6.286953 4.955024 4.298853 0.000000 40 H 4.741856 4.295196 4.955271 2.475044 0.000000 41 H 8.230043 8.803077 10.088296 7.376115 5.490762 42 H 11.091930 12.211052 13.890107 11.609672 9.535649 43 H 9.704491 11.110626 13.083703 11.552942 9.254536 44 H 5.990889 6.998224 8.950592 8.256170 6.085154 45 H 4.823665 5.433682 7.239522 6.610998 4.565590 46 H 5.825025 6.905042 8.480431 6.379209 4.037572 47 H 5.396737 7.009136 8.906345 7.543307 5.144492 48 H 6.716249 8.127402 9.939393 8.087597 5.699711 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457452 5.962430 4.521278 0.000000 45 H 4.539004 7.172129 6.078921 1.773604 0.000000 46 H 3.520160 6.447650 6.092920 4.761671 4.400294 47 H 4.914636 6.921836 6.018952 4.921155 4.846915 48 H 3.562764 5.185062 4.589811 4.430083 4.751003 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773422 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329307 0.0729431 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5973461632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5548962220 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000037 0.000000 -0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3452 1082. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000073 0.000000884 -0.000000456 2 9 0.000000282 0.000000099 0.000000982 3 9 -0.000000418 0.000001190 0.000000453 4 8 -0.000000300 0.000000827 0.000000703 5 7 0.000000826 -0.000000433 0.000001041 6 7 -0.000000238 0.000000054 -0.000000535 7 7 0.000000369 0.000000191 0.000000468 8 7 -0.000000665 0.000000302 0.000000369 9 7 -0.000000132 -0.000001436 -0.000000903 10 6 0.000001169 -0.000001376 0.000001814 11 6 -0.000000682 -0.000000047 0.000000315 12 6 0.000000145 0.000000919 0.000001180 13 6 0.000000478 -0.000001021 -0.000000583 14 6 -0.000000329 0.000000179 0.000000098 15 6 -0.000000340 0.000000811 -0.000000332 16 6 -0.000000611 -0.000000087 0.000000472 17 6 0.000000219 -0.000000414 -0.000000433 18 6 0.000000575 -0.000000893 -0.000001009 19 6 -0.000000076 -0.000002655 -0.000001450 20 6 0.000000200 -0.000000378 -0.000000955 21 6 -0.000000341 -0.000000907 -0.000000695 22 6 0.000001088 -0.000001624 -0.000000490 23 6 -0.000000263 -0.000000526 0.000001002 24 6 0.000000215 -0.000001314 0.000000133 25 6 -0.000001545 0.000000015 -0.000001873 26 6 -0.000000492 0.000001737 0.000000185 27 6 -0.000000178 0.000000663 -0.000000297 28 6 0.000000246 -0.000000189 -0.000000539 29 6 -0.000000319 0.000001378 0.000000478 30 6 0.000000176 0.000000904 0.000001269 31 6 0.000000225 0.000001337 -0.000000008 32 1 0.000000562 -0.000000455 0.000000374 33 1 0.000000502 0.000000409 0.000000752 34 1 -0.000000156 -0.000000048 -0.000000362 35 1 0.000000013 0.000000929 -0.000000031 36 1 0.000000010 -0.000000297 -0.000000108 37 1 0.000000105 -0.000001070 -0.000000569 38 1 0.000000293 -0.000001590 -0.000000807 39 1 -0.000000330 -0.000001208 -0.000000860 40 1 -0.000000617 -0.000000401 -0.000000370 41 1 -0.000000014 0.000000420 -0.000000033 42 1 0.000000032 0.000001332 0.000000455 43 1 0.000000321 0.000001337 0.000000854 44 1 0.000000357 0.000000397 0.000000465 45 1 0.000000570 0.000000326 0.000000570 46 1 -0.000000565 0.000000507 -0.000000536 47 1 -0.000000241 0.000000620 -0.000000576 48 1 -0.000000201 0.000000601 0.000000381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002655 RMS 0.000000749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001763 RMS 0.000000354 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= 1.55D-11 DEPred=-1.98D-10 R=-7.81D-02 Trust test=-7.81D-02 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00205 0.00299 0.00442 0.00480 Eigenvalues --- 0.00642 0.00824 0.00916 0.00981 0.01284 Eigenvalues --- 0.01538 0.01684 0.01764 0.01842 0.01917 Eigenvalues --- 0.01973 0.02006 0.02040 0.02124 0.02144 Eigenvalues --- 0.02164 0.02192 0.02215 0.02255 0.02265 Eigenvalues --- 0.02311 0.02395 0.02597 0.02715 0.02796 Eigenvalues --- 0.02941 0.03414 0.03592 0.04448 0.04719 Eigenvalues --- 0.04777 0.04990 0.05125 0.05428 0.05491 Eigenvalues --- 0.05567 0.05699 0.06236 0.06584 0.06918 Eigenvalues --- 0.07325 0.07727 0.08054 0.08598 0.10940 Eigenvalues --- 0.11222 0.12891 0.13324 0.13405 0.13707 Eigenvalues --- 0.14561 0.14985 0.15199 0.15305 0.15514 Eigenvalues --- 0.15717 0.15766 0.15898 0.15941 0.16167 Eigenvalues --- 0.16858 0.17120 0.18894 0.18997 0.19680 Eigenvalues --- 0.20045 0.20803 0.20990 0.21930 0.22010 Eigenvalues --- 0.22441 0.22637 0.22997 0.23248 0.24003 Eigenvalues --- 0.24235 0.24636 0.25183 0.26248 0.26709 Eigenvalues --- 0.27222 0.28016 0.29246 0.30136 0.30258 Eigenvalues --- 0.31301 0.31479 0.32500 0.32685 0.33440 Eigenvalues --- 0.33913 0.34239 0.34555 0.34772 0.35033 Eigenvalues --- 0.35298 0.35329 0.35464 0.35567 0.35642 Eigenvalues --- 0.35928 0.36054 0.36414 0.36686 0.37092 Eigenvalues --- 0.37445 0.37747 0.38497 0.39779 0.40639 Eigenvalues --- 0.41197 0.41626 0.42332 0.42643 0.43878 Eigenvalues --- 0.45172 0.46273 0.46419 0.46817 0.47375 Eigenvalues --- 0.47825 0.48125 0.49118 0.49822 0.50186 Eigenvalues --- 0.51401 0.52099 0.53821 0.55205 0.58107 Eigenvalues --- 0.61347 0.65691 1.25981 Eigenvalue 1 is 1.33D-06 Eigenvector: D42 D64 D71 D66 D68 1 0.20728 -0.18115 -0.17866 -0.17743 -0.16609 D92 D43 D44 D39 D91 1 0.16532 0.16242 0.15868 0.15539 0.15376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 184 183 182 181 180 RFO step: Lambda=-7.30867140D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.16707 0.12353 0.06682 0.00349 0.63909 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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2.03797 D51 -1.06742 0.00000 0.00001 0.00000 0.00000 -1.06741 D52 -2.13563 0.00000 0.00001 0.00000 0.00001 -2.13562 D53 1.04218 0.00000 0.00001 0.00000 0.00000 1.04218 D54 1.00219 0.00000 0.00001 0.00000 0.00001 1.00219 D55 3.10024 0.00000 0.00001 0.00000 0.00001 3.10024 D56 -1.08983 0.00000 0.00001 0.00000 0.00001 -1.08982 D57 -1.13643 0.00000 0.00001 -0.00001 0.00001 -1.13643 D58 0.96162 0.00000 0.00001 -0.00001 0.00001 0.96163 D59 3.05474 0.00000 0.00001 0.00000 0.00001 3.05475 D60 3.07975 0.00000 0.00001 -0.00001 0.00000 3.07976 D61 -1.10538 0.00000 0.00001 -0.00001 0.00000 -1.10538 D62 0.98774 0.00000 0.00001 -0.00001 0.00000 0.98774 D63 2.36333 0.00000 -0.00001 0.00000 -0.00001 2.36332 D64 -0.79128 0.00000 -0.00001 0.00001 0.00000 -0.79128 D65 -1.77243 0.00000 -0.00001 0.00000 -0.00001 -1.77244 D66 1.35615 0.00000 -0.00001 0.00001 0.00000 1.35615 D67 0.30346 0.00000 -0.00001 0.00000 -0.00001 0.30345 D68 -2.85115 0.00000 -0.00001 0.00001 0.00000 -2.85115 D69 -0.01440 0.00000 0.00000 0.00001 0.00001 -0.01439 D70 3.13977 0.00000 -0.00001 0.00000 -0.00001 3.13976 D71 3.10201 0.00000 0.00000 0.00001 0.00001 3.10202 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82944 0.00000 -0.00002 0.00001 -0.00001 2.82943 D74 -0.31144 0.00000 -0.00002 0.00001 -0.00001 -0.31145 D75 -0.32531 0.00000 -0.00001 0.00002 0.00001 -0.32530 D76 2.81700 0.00000 -0.00001 0.00002 0.00001 2.81701 D77 3.12943 0.00000 0.00001 0.00000 0.00001 3.12944 D78 -0.03279 0.00000 0.00000 0.00000 0.00001 -0.03278 D79 -0.01287 0.00000 0.00001 0.00000 0.00001 -0.01286 D80 3.10809 0.00000 0.00000 0.00000 0.00001 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 -0.00001 -3.13303 D82 0.00339 0.00000 0.00000 0.00000 -0.00001 0.00338 D83 0.00927 0.00000 0.00000 0.00000 -0.00001 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00001 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00001 0.00000 0.00000 3.14010 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 -0.00001 -0.00001 0.00864 D92 -3.12944 0.00000 0.00000 -0.00001 -0.00001 -3.12945 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00001 -0.00556 D96 3.13827 0.00000 0.00001 0.00000 0.00001 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 0.00000 -0.00001 -0.00001 -3.10663 D102 0.02493 0.00000 -0.00001 0.00000 -0.00001 0.02492 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02619 D106 3.10459 0.00000 0.00000 0.00001 0.00001 3.10459 D107 -3.13260 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00183 0.00000 -0.00001 0.00000 -0.00001 -0.00183 D109 3.14068 0.00000 -0.00001 0.00001 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13054 0.00000 0.00001 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00145 0.00000 -0.00001 0.00000 0.00000 -0.00146 D116 3.13866 0.00000 -0.00001 0.00000 0.00000 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00033 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13230 0.00000 0.00001 0.00001 0.00002 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13968 0.00000 0.00001 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.261315D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988516 7.925148 6.666747 2 9 0 -2.032081 10.800166 2.837386 3 9 0 2.387634 9.510113 -0.021463 4 8 0 1.075912 8.398683 4.442614 5 7 0 1.120338 11.153818 5.092946 6 7 0 2.125806 10.890934 5.957494 7 7 0 2.739736 12.499700 4.489640 8 7 0 -0.505164 7.357806 6.483475 9 7 0 3.779337 4.284820 11.994622 10 6 0 3.068385 11.722557 5.555543 11 6 0 1.508212 12.107774 4.225954 12 6 0 -0.107246 10.392679 5.135216 13 6 0 -0.066054 9.168018 4.179972 14 6 0 -1.360499 8.308940 4.362938 15 6 0 -1.357690 7.090960 3.428095 16 6 0 -1.491119 7.853083 5.792525 17 6 0 -2.205374 7.240690 8.035371 18 6 0 -0.886397 7.012501 7.763407 19 6 0 2.993021 4.750035 11.280899 20 6 0 0.113064 6.438014 8.683201 21 6 0 -0.104052 6.415731 10.065685 22 6 0 0.834614 5.860852 10.920554 23 6 0 2.016610 5.324476 10.398240 24 6 0 2.249158 5.351256 9.019390 25 6 0 1.301626 5.904942 8.172558 26 6 0 0.048621 9.657474 2.738927 27 6 0 1.174556 9.344551 1.979870 28 6 0 1.292227 9.826354 0.686060 29 6 0 0.322374 10.622755 0.099417 30 6 0 -0.806468 10.941930 0.845708 31 6 0 -0.921976 10.458231 2.137367 32 1 0 4.026198 11.775204 6.052824 33 1 0 0.868652 12.478519 3.437745 34 1 0 0.945599 7.984813 5.312587 35 1 0 -2.220454 8.939525 4.125057 36 1 0 -2.753227 7.027898 8.941041 37 1 0 -1.004661 6.851741 10.484426 38 1 0 0.662258 5.848816 11.990677 39 1 0 3.167283 4.937667 8.618027 40 1 0 1.476142 5.923263 7.103268 41 1 0 1.956082 8.733249 2.410520 42 1 0 0.450899 10.982965 -0.913991 43 1 0 -1.596981 11.561106 0.438687 44 1 0 -0.943540 11.046100 4.882741 45 1 0 -0.223639 10.055662 6.165883 46 1 0 -0.469860 6.482171 3.610065 47 1 0 -2.246601 6.478286 3.596302 48 1 0 -1.352109 7.411034 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726239 5.419514 0.000000 4 O 4.657314 4.243053 4.783709 0.000000 5 N 5.457457 3.892348 5.519509 2.831196 0.000000 6 N 5.954428 5.199168 6.141917 3.099751 1.351857 7 N 7.647169 5.328096 5.423251 4.425931 2.190394 8 N 2.553919 5.241687 7.437400 2.783584 4.357239 9 N 9.351047 12.652166 13.176754 9.014722 10.093886 10 C 7.234717 5.852686 6.038321 4.031959 2.081429 11 C 6.608509 4.021397 5.055865 3.740478 1.346163 12 C 4.090968 3.025072 5.796092 2.419830 1.445019 13 C 4.033554 2.886470 4.877466 1.401764 2.486855 14 C 2.846976 2.997422 5.891883 2.439364 3.844580 15 C 3.720797 3.816012 5.637304 2.943095 5.041742 16 C 1.735411 4.208419 7.182822 2.951202 4.266612 17 C 1.718989 6.302297 9.547700 5.001569 5.918682 18 C 2.540569 6.318599 8.806904 4.098759 5.320607 19 C 8.194543 11.539006 12.278771 7.984365 9.099788 20 C 3.987161 7.602866 9.506978 4.770103 6.011933 21 C 4.706511 8.671151 10.841321 6.078103 6.976871 22 C 6.080502 9.897089 11.638587 6.961503 7.877699 23 C 6.763048 10.175539 11.235098 6.767950 7.932886 24 C 6.292303 9.286377 9.952502 5.622295 7.096543 25 C 4.975341 7.971253 9.017685 4.492458 6.088314 26 C 5.258605 2.375871 3.621111 2.354237 2.988148 27 C 6.427495 3.624455 2.346125 2.639982 3.601059 28 C 7.596575 4.077688 1.341832 4.024516 4.605687 29 C 7.833830 3.615440 2.349017 4.937375 5.084693 30 C 6.909906 2.342863 3.606157 4.790531 4.668674 31 C 5.585909 1.356201 4.063617 3.680687 3.659281 32 H 8.025338 6.927661 6.686740 4.764227 3.122741 33 H 6.785086 3.404637 4.804671 4.206873 2.134917 34 H 4.161078 4.787422 5.732198 0.972175 3.181410 35 H 2.842370 2.270587 6.225245 3.355500 4.123202 36 H 2.456182 7.211426 10.626209 6.064421 6.843651 37 H 4.434248 8.667345 11.355541 6.574595 7.217447 38 H 6.781116 10.749794 12.675706 7.977856 8.713872 39 H 7.115223 9.737459 9.805912 5.812620 7.433486 40 H 4.912359 7.368146 8.028581 3.656087 5.614864 41 H 6.574006 4.512184 2.589265 2.239652 3.708508 42 H 8.868338 4.502381 2.591687 5.980165 6.046539 43 H 7.344747 2.553841 4.505048 5.759922 5.404798 44 H 4.135813 2.329996 6.124311 3.358677 2.077350 45 H 3.526259 3.860523 6.737924 2.721041 2.040444 46 H 4.215343 4.656463 5.524645 2.599147 5.152858 47 H 3.474404 4.393247 6.614856 3.929791 5.952883 48 H 4.613705 3.486312 4.916993 3.333120 5.240345 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436401 6.398736 0.000000 9 N 9.100650 11.175410 7.627119 0.000000 10 C 1.319703 1.359452 5.716849 9.863424 0.000000 11 C 2.204621 1.319010 5.631366 11.256502 2.085746 12 C 2.431238 3.600224 3.344637 9.973110 3.468411 13 C 3.306399 4.366745 2.962399 9.985060 4.271132 14 C 4.622080 5.864337 2.476475 10.042612 5.717525 15 C 5.742161 6.868060 3.183294 10.375398 6.750397 16 C 4.726299 6.417842 1.301852 8.886857 5.984820 17 C 6.033322 8.042606 2.304953 7.760774 7.351817 18 C 5.232297 7.346819 1.379421 6.863854 6.534493 19 C 8.173209 10.307408 6.484832 1.159361 9.022275 20 C 5.595454 7.824922 2.463132 5.389185 6.814878 21 C 6.471239 8.728922 3.725671 4.831387 7.652982 22 C 7.183374 9.437184 4.870682 3.508403 8.254252 23 C 7.121629 9.322999 5.081256 2.595482 8.092799 24 C 6.330754 8.477001 4.247752 3.511516 7.298140 25 C 5.517779 7.689140 2.868502 4.834462 6.619278 26 C 4.024338 4.287814 4.429085 11.333647 4.617019 27 C 4.372376 4.324778 5.201065 11.518725 4.693286 28 C 5.442077 4.869218 6.552432 12.836584 5.519256 29 C 6.135255 5.351693 7.218096 13.914594 6.206404 30 C 5.893318 5.317938 6.687387 13.771166 6.148692 31 C 4.906076 4.807174 5.354906 12.545072 5.404204 32 H 2.098216 2.150214 6.342879 9.564087 1.080494 33 H 3.232646 2.146600 6.114372 12.199547 3.145691 34 H 3.202239 4.927512 1.966934 8.146755 4.305343 35 H 5.104488 6.116474 3.317558 10.935897 6.145191 36 H 6.901418 8.940259 3.346977 7.715130 8.209299 37 H 6.827006 9.047508 4.063644 5.635283 8.037937 38 H 7.997763 10.237955 5.828310 3.487446 9.038873 39 H 6.603370 8.626165 4.888789 3.493167 7.444684 40 H 5.139321 7.188689 2.523417 5.649296 6.209872 41 H 4.155170 4.372986 4.953640 10.722304 4.479324 42 H 7.073266 6.061228 8.293271 14.918980 7.018055 43 H 6.690703 6.008186 7.443068 14.676130 6.926321 44 H 3.255773 3.979197 4.044506 10.890332 4.123808 45 H 2.502198 4.191027 2.731034 9.126919 3.740117 46 H 5.628951 6.876468 3.004076 9.653229 6.615565 47 H 6.645647 7.868865 3.484527 10.566693 7.719460 48 H 6.080896 6.860942 4.186640 11.334636 6.941924 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335055 1.553700 0.000000 14 C 4.762290 2.551279 1.564314 0.000000 15 C 5.832529 3.921635 2.558869 1.535387 0.000000 16 C 5.436224 2.965925 2.521942 1.506183 2.487804 17 C 7.210471 4.769494 4.812004 3.916853 4.687001 18 C 6.649026 4.352020 4.261481 3.669975 4.361561 19 C 10.301128 8.900591 8.905037 8.914994 9.277670 20 C 7.345725 5.317529 5.269162 4.933196 5.495962 21 C 8.312714 6.334481 6.497548 6.138747 6.788604 22 C 9.181255 7.409095 7.562010 7.335801 7.902931 23 C 9.185245 7.608999 7.601129 7.532381 7.942877 24 C 8.317245 6.786413 6.583908 6.592424 6.877391 25 C 7.354827 5.599120 5.334693 5.232525 5.566735 26 C 3.216461 2.511379 1.526214 2.538026 3.006602 27 C 3.576537 3.563397 2.531942 3.630152 3.686230 28 C 4.216915 4.698323 3.806016 4.781101 4.692887 29 C 4.543104 5.059326 4.349490 5.134531 5.135784 30 C 4.259460 4.380693 3.848675 4.428374 4.669318 31 C 3.604025 3.107279 2.563101 3.124888 3.632401 32 H 3.128628 4.454070 5.201108 6.624742 7.603788 33 H 1.080631 2.860859 3.519090 4.817727 5.829450 34 H 4.300711 2.633963 1.925158 2.514951 3.107318 35 H 4.893969 2.756398 2.167179 1.092588 2.155762 36 H 8.136157 5.727764 5.871012 4.953765 5.687185 37 H 8.550373 6.477472 6.781759 6.302592 7.069206 38 H 10.009052 8.260519 8.517901 8.265963 8.884871 39 H 8.570488 7.253253 6.931571 7.069093 7.214393 40 H 6.821154 5.133813 4.631681 4.609490 4.785502 41 H 3.857953 3.799342 2.721952 3.871910 3.835839 42 H 5.366762 6.103513 5.432287 6.186886 6.105113 43 H 4.927926 5.063785 4.697641 5.102182 5.382938 44 H 2.751292 1.090912 2.188848 2.817107 4.234459 45 H 3.312672 1.090597 2.180959 2.755739 4.191779 46 H 5.994956 4.213033 2.775181 2.167289 1.091779 47 H 6.796044 4.718853 3.511426 2.173523 1.092623 48 H 5.799530 4.243878 2.822653 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226352 1.365919 0.000000 19 C 7.736839 6.615144 5.704506 0.000000 20 C 3.596085 2.537544 1.474780 4.229830 0.000000 21 C 4.716972 3.036163 2.503733 3.720639 1.399606 22 C 5.972830 4.412455 3.775678 2.454076 2.420640 23 C 6.317486 5.203862 4.268398 1.436123 2.793710 24 C 5.537280 4.937724 3.764164 2.455448 2.420117 25 C 4.154423 3.755275 2.486269 3.722420 1.399143 26 C 3.866664 6.242888 5.754611 10.281913 6.760434 27 C 4.885350 7.247016 6.567746 10.532119 7.383046 28 C 6.141401 8.539979 7.921680 11.870650 8.765018 29 C 6.585691 8.989284 8.557559 12.909172 9.551817 30 C 5.872029 8.206544 7.956216 12.714909 9.086094 31 C 4.524479 6.840039 6.597474 11.467994 7.751219 32 H 6.774333 7.957688 7.052874 8.817779 7.121594 33 H 5.701594 7.617260 7.188109 11.214165 8.035760 34 H 2.487024 4.230355 3.210626 7.090591 3.800887 35 H 2.119608 4.263428 4.327901 9.794806 5.699083 36 H 3.490988 1.079658 2.207286 6.609309 2.937698 37 H 4.822163 2.755152 2.728327 4.586175 2.159835 38 H 6.860845 5.079869 4.649979 2.672744 3.404139 39 H 6.179306 5.874424 4.633318 2.675156 3.403461 40 H 3.774506 4.019701 2.683992 4.596736 2.149218 41 H 4.908753 7.154328 6.300323 9.778797 6.929023 42 H 7.651468 10.057409 9.635880 13.929363 10.624350 43 H 6.513389 8.760465 8.651374 13.601926 9.856082 44 H 3.364953 5.100240 4.956958 9.801703 6.065836 45 H 2.568513 3.917439 3.500309 8.041143 4.420140 46 H 2.772274 4.813595 4.207732 8.592644 5.106707 47 H 2.698929 4.504253 4.415915 9.460102 5.607690 48 H 3.440136 5.718215 5.414473 10.252827 6.540388 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398580 0.000000 25 C 2.412626 2.787746 2.408693 1.386185 0.000000 26 C 8.013338 9.053792 9.017369 7.926544 6.721299 27 C 8.694436 9.601435 9.366911 8.164313 7.084945 28 C 10.077663 10.985421 10.729309 9.507187 8.451343 29 C 10.826235 11.833643 11.705040 10.538838 9.401717 30 C 10.295039 11.402326 11.435752 10.363473 9.137726 31 C 8.936947 10.068062 10.160352 9.137807 7.880379 32 H 7.866764 8.298227 8.033243 7.295581 6.810032 33 H 9.035106 9.989350 10.047221 9.157426 8.112819 34 H 5.114267 5.997735 5.838521 4.730251 3.554160 35 H 6.792625 8.061665 8.388929 7.537082 6.164090 36 H 2.942397 4.260642 5.270334 5.276469 4.277082 37 H 1.084686 2.134244 3.386450 3.871062 3.400017 38 H 2.148073 1.083981 2.155239 3.405050 3.871688 39 H 3.870662 3.405180 2.154723 1.084021 2.148195 40 H 3.393443 3.871321 3.392269 2.143891 1.083592 41 H 8.259334 9.051466 8.684877 7.429733 6.452032 42 H 11.904658 12.901152 12.745059 11.559496 10.443918 43 H 11.017387 12.176826 12.294157 11.268695 10.010339 44 H 7.000569 8.154987 8.480578 7.728935 6.503473 45 H 5.335902 6.428315 6.731693 6.032302 4.856095 46 H 6.466317 7.451908 7.321346 6.158963 4.928255 47 H 6.815229 7.969929 8.110031 7.133858 5.819000 48 H 7.846051 8.947736 8.940591 7.825831 6.543776 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382125 1.390362 0.000000 31 C 1.394684 2.379187 2.721810 2.393473 1.384084 32 H 5.593551 5.534337 6.330464 7.105597 7.152837 33 H 3.019784 3.469976 3.845148 3.858330 3.447578 34 H 3.197826 3.606704 4.991610 5.875737 5.636248 35 H 2.754180 4.036331 4.995207 5.050249 4.094278 36 H 7.295974 8.321794 9.609462 10.027793 9.200214 37 H 8.305076 9.126366 10.494378 11.127891 10.472526 38 H 10.023837 10.615972 12.000501 12.818271 12.341284 39 H 8.158827 8.213204 9.504272 10.629226 10.594849 40 H 5.918583 6.168093 7.513222 8.512951 8.339928 41 H 2.144866 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083174 2.163145 43 H 3.409241 3.869080 3.379065 2.163222 1.083492 44 H 2.740183 3.975960 4.909028 4.966079 4.040702 45 H 3.460738 4.470272 5.690245 6.117330 5.424889 46 H 3.333205 3.681692 4.778944 5.486047 5.257796 47 H 4.013772 4.746855 5.674712 6.000371 5.437266 48 H 2.671085 3.207123 3.963383 4.282194 3.889794 31 32 33 34 35 31 C 0.000000 32 H 6.445902 0.000000 33 H 2.996481 4.159734 0.000000 34 H 4.437077 4.940153 4.869739 0.000000 35 H 2.818409 7.125870 4.747574 3.513630 0.000000 36 H 7.836495 8.765804 8.550647 5.269030 5.208826 37 H 9.093239 8.318000 9.210084 5.642276 6.802835 38 H 10.992917 9.038598 10.823503 7.017097 8.929193 39 H 9.444449 7.353225 9.433106 5.014670 8.076470 40 H 7.139824 6.469269 7.535018 2.781727 5.624270 41 H 3.366510 5.177378 4.032957 3.162788 4.519474 42 H 3.386874 7.870636 4.620476 6.928486 6.058365 43 H 2.134826 7.948869 3.989404 6.558162 4.566260 44 H 2.807692 5.157420 2.724680 3.622857 2.577256 45 H 4.108367 4.585927 3.808684 2.526588 3.065616 46 H 4.264071 7.361916 6.146341 2.675824 3.060782 47 H 4.441068 8.569705 6.762598 3.924970 2.517531 48 H 3.087252 7.838005 5.632239 3.766539 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338921 0.000000 38 H 4.728219 2.460339 0.000000 39 H 6.286958 4.955022 4.298850 0.000000 40 H 4.741855 4.295193 4.955271 2.475046 0.000000 41 H 8.230038 8.803070 10.088278 7.376083 5.490743 42 H 11.091918 12.211043 13.890090 11.609640 9.535626 43 H 9.704479 11.110618 13.083688 11.552912 9.254513 44 H 5.990886 6.998232 8.950592 8.256160 6.085151 45 H 4.823658 5.433684 7.239516 6.610994 4.565597 46 H 5.825023 6.905029 8.480418 6.379184 4.037545 47 H 5.396756 7.009147 8.906359 7.543300 5.144480 48 H 6.716256 8.127398 9.939386 8.087568 5.699684 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521467 0.000000 44 H 4.457461 5.962428 4.521265 0.000000 45 H 4.539021 7.172134 6.078915 1.773606 0.000000 46 H 3.520150 6.447637 6.092916 4.761672 4.400303 47 H 4.914619 6.921805 6.018937 4.921160 4.846931 48 H 3.562737 5.185034 4.589805 4.430082 4.751009 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329295 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991986846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5567487133 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000008 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3246 383. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000481 -0.000000138 0.000000569 2 9 0.000000093 0.000001011 0.000000660 3 9 -0.000000130 0.000001085 0.000000301 4 8 0.000000537 -0.000000117 -0.000000035 5 7 0.000000658 0.000000192 0.000000315 6 7 0.000001952 0.000000071 0.000001419 7 7 -0.000000140 -0.000001073 0.000000943 8 7 0.000000519 -0.000000973 -0.000000681 9 7 -0.000001122 -0.000001716 -0.000001461 10 6 -0.000000007 -0.000000925 0.000000720 11 6 0.000000213 0.000001441 -0.000000242 12 6 -0.000000628 -0.000000735 0.000000614 13 6 0.000000674 0.000001150 0.000000250 14 6 -0.000000735 0.000000494 -0.000000667 15 6 -0.000000050 0.000000357 -0.000000716 16 6 -0.000000264 0.000000816 -0.000000019 17 6 -0.000001002 -0.000000302 -0.000000080 18 6 0.000000095 0.000000655 0.000000177 19 6 0.000000977 -0.000001954 -0.000000263 20 6 0.000000094 -0.000000883 0.000000112 21 6 0.000000303 -0.000001034 -0.000000463 22 6 -0.000000388 -0.000001366 -0.000000987 23 6 -0.000000504 -0.000001250 -0.000001369 24 6 0.000000138 -0.000001199 0.000000290 25 6 -0.000001133 -0.000000227 -0.000000596 26 6 0.000000094 0.000000431 -0.000000204 27 6 -0.000000658 0.000000761 0.000000573 28 6 0.000000279 0.000000363 -0.000000076 29 6 0.000000221 0.000001399 0.000000602 30 6 -0.000000476 0.000001176 0.000000294 31 6 -0.000000035 0.000000566 0.000000861 32 1 0.000000240 -0.000000721 0.000000517 33 1 0.000000300 0.000000344 0.000000853 34 1 -0.000000280 0.000000148 -0.000000223 35 1 -0.000000100 0.000000657 0.000000155 36 1 -0.000000086 -0.000000493 -0.000000209 37 1 0.000000384 -0.000001031 -0.000000311 38 1 0.000000097 -0.000001174 -0.000000647 39 1 0.000000043 -0.000001137 -0.000001102 40 1 -0.000000179 -0.000000502 -0.000001128 41 1 -0.000000225 0.000000385 0.000000007 42 1 0.000000092 0.000001472 0.000000214 43 1 0.000000002 0.000001484 0.000000707 44 1 0.000000616 0.000000534 0.000000764 45 1 0.000000421 0.000000096 -0.000000124 46 1 -0.000000229 0.000000324 -0.000000385 47 1 -0.000000773 0.000000589 -0.000000115 48 1 -0.000000376 0.000000947 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001217 RMS 0.000000291 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= -2.36D-11 DEPred=-1.26D-10 R= 1.87D-01 Trust test= 1.87D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00001 0.00260 0.00337 0.00473 0.00568 Eigenvalues --- 0.00744 0.00813 0.01054 0.01076 0.01528 Eigenvalues --- 0.01576 0.01717 0.01798 0.01849 0.01897 Eigenvalues --- 0.01960 0.02002 0.02069 0.02140 0.02158 Eigenvalues --- 0.02182 0.02189 0.02235 0.02263 0.02293 Eigenvalues --- 0.02362 0.02448 0.02682 0.02785 0.02952 Eigenvalues --- 0.03220 0.03469 0.03595 0.04310 0.04606 Eigenvalues --- 0.04768 0.04943 0.05174 0.05427 0.05556 Eigenvalues --- 0.05680 0.05787 0.06283 0.06669 0.07069 Eigenvalues --- 0.07579 0.08100 0.08212 0.08737 0.10978 Eigenvalues --- 0.11716 0.12180 0.13038 0.13693 0.14233 Eigenvalues --- 0.14564 0.15059 0.15141 0.15301 0.15532 Eigenvalues --- 0.15737 0.15754 0.15798 0.15958 0.16224 Eigenvalues --- 0.17069 0.17254 0.18500 0.18949 0.19390 Eigenvalues --- 0.20236 0.20978 0.21536 0.21825 0.22300 Eigenvalues --- 0.22353 0.22640 0.22861 0.23695 0.24018 Eigenvalues --- 0.24407 0.24500 0.25373 0.26119 0.26539 Eigenvalues --- 0.27436 0.28272 0.29461 0.30208 0.30863 Eigenvalues --- 0.31261 0.31516 0.32649 0.32781 0.33371 Eigenvalues --- 0.33948 0.34199 0.34600 0.34735 0.35063 Eigenvalues --- 0.35278 0.35429 0.35457 0.35613 0.35657 Eigenvalues --- 0.36009 0.36056 0.36343 0.36787 0.37102 Eigenvalues --- 0.37621 0.38271 0.39037 0.40215 0.41264 Eigenvalues --- 0.41587 0.42143 0.42556 0.42846 0.44064 Eigenvalues --- 0.45113 0.45971 0.46670 0.47119 0.47647 Eigenvalues --- 0.47843 0.48047 0.49228 0.49798 0.50710 Eigenvalues --- 0.51838 0.52343 0.54071 0.54973 0.57937 Eigenvalues --- 0.61907 0.66037 1.25928 Eigenvalue 1 is 1.42D-05 Eigenvector: D65 D67 D59 D63 D57 1 0.24793 0.22171 -0.20688 0.20519 -0.20472 D58 D74 D73 D62 D60 1 -0.19955 -0.19485 -0.19222 -0.18040 -0.17824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 185 184 183 182 181 RFO step: Lambda=-4.48814415D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.26233 0.25888 0.20027 0.28186 -0.00335 Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00001 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92794 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 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-3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.183423D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925147 6.666748 2 9 0 -2.032086 10.800173 2.837382 3 9 0 2.387624 9.510111 -0.021472 4 8 0 1.075917 8.398701 4.442612 5 7 0 1.120332 11.153821 5.092953 6 7 0 2.125786 10.890943 5.957522 7 7 0 2.739745 12.499685 4.489654 8 7 0 -0.505157 7.357810 6.483474 9 7 0 3.779315 4.284791 11.994634 10 6 0 3.068374 11.722554 5.555572 11 6 0 1.508223 12.107764 4.225953 12 6 0 -0.107256 10.392686 5.135210 13 6 0 -0.066056 9.168026 4.179966 14 6 0 -1.360496 8.308936 4.362933 15 6 0 -1.357678 7.090950 3.428097 16 6 0 -1.491114 7.853086 5.792524 17 6 0 -2.205367 7.240693 8.035372 18 6 0 -0.886388 7.012510 7.763408 19 6 0 2.993014 4.750016 11.280902 20 6 0 0.113072 6.438021 8.683202 21 6 0 -0.104039 6.415749 10.065686 22 6 0 0.834623 5.860863 10.920554 23 6 0 2.016611 5.324469 10.398240 24 6 0 2.249157 5.351242 9.019390 25 6 0 1.301627 5.904936 8.172558 26 6 0 0.048614 9.657477 2.738918 27 6 0 1.174545 9.344549 1.979860 28 6 0 1.292217 9.826351 0.686050 29 6 0 0.322366 10.622758 0.099409 30 6 0 -0.806476 10.941935 0.845701 31 6 0 -0.921983 10.458235 2.137360 32 1 0 4.026179 11.775203 6.052868 33 1 0 0.868676 12.478502 3.437730 34 1 0 0.945602 7.984830 5.312584 35 1 0 -2.220455 8.939514 4.125047 36 1 0 -2.753220 7.027895 8.941040 37 1 0 -1.004639 6.851771 10.484428 38 1 0 0.662274 5.848841 11.990678 39 1 0 3.167277 4.937642 8.618026 40 1 0 1.476139 5.923249 7.103266 41 1 0 1.956070 8.733245 2.410509 42 1 0 0.450894 10.982972 -0.913998 43 1 0 -1.596985 11.561118 0.438682 44 1 0 -0.943544 11.046111 4.882730 45 1 0 -0.223657 10.055669 6.165874 46 1 0 -0.469843 6.482167 3.610071 47 1 0 -2.246585 6.478271 3.596310 48 1 0 -1.352100 7.411018 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883089 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657316 4.243055 4.783708 0.000000 5 N 5.457448 3.892353 5.519525 2.831184 0.000000 6 N 5.954407 5.199174 6.141956 3.099750 1.351858 7 N 7.647158 5.328107 5.423265 4.425902 2.190392 8 N 2.553918 5.241694 7.437399 2.783588 4.357230 9 N 9.351044 12.652188 13.176782 9.014746 10.093907 10 C 7.234697 5.852695 6.038356 4.031944 2.081428 11 C 6.608507 4.021407 5.055865 3.740452 1.346164 12 C 4.090963 3.025067 5.796096 2.419827 1.445020 13 C 4.033554 2.886471 4.877464 1.401765 2.486854 14 C 2.846978 2.997432 5.891879 2.439367 3.844581 15 C 3.720800 3.816033 5.637301 2.943099 5.041745 16 C 1.735411 4.208424 7.182819 2.951204 4.266602 17 C 1.718988 6.302303 9.547699 5.001573 5.918671 18 C 2.540568 6.318604 8.806903 4.098763 5.320593 19 C 8.194541 11.539023 12.278789 7.984383 9.099800 20 C 3.987159 7.602873 9.506981 4.770109 6.011924 21 C 4.706510 8.671155 10.841320 6.078105 6.976854 22 C 6.080501 9.897095 11.638590 6.961507 7.877688 23 C 6.763046 10.175552 11.235108 6.767962 7.932889 24 C 6.292302 9.286394 9.952515 5.622312 7.096554 25 C 4.975338 7.971267 9.017694 4.492472 6.088319 26 C 5.258605 2.375870 3.621111 2.354239 2.988160 27 C 6.427491 3.624454 2.346125 2.639982 3.601076 28 C 7.596574 4.077689 1.341832 4.024516 4.605705 29 C 7.833833 3.615442 2.349018 4.937376 5.084708 30 C 6.909911 2.342864 3.606159 4.790534 4.668687 31 C 5.585912 1.356201 4.063619 3.680689 3.659292 32 H 8.025312 6.927670 6.686787 4.764215 3.122740 33 H 6.785092 3.404649 4.804647 4.206842 2.134918 34 H 4.161076 4.787422 5.732196 0.972174 3.181394 35 H 2.842374 2.270597 6.225239 3.355502 4.123209 36 H 2.456182 7.211433 10.626209 6.064426 6.843643 37 H 4.434249 8.667344 11.355535 6.574591 7.217419 38 H 6.781114 10.749795 12.675705 7.977856 8.713853 39 H 7.115222 9.737479 9.805930 5.812641 7.433505 40 H 4.912355 7.368162 8.028592 3.656108 5.614877 41 H 6.573998 4.512183 2.589265 2.239650 3.708523 42 H 8.868342 4.502384 2.591688 5.980166 6.046552 43 H 7.344755 2.553843 4.505050 5.759925 5.404807 44 H 4.135821 2.329991 6.124310 3.358676 2.077349 45 H 3.526245 3.860513 6.737928 2.721042 2.040442 46 H 4.215346 4.656482 5.524642 2.599154 5.152858 47 H 3.474405 4.393269 6.614854 3.929796 5.952884 48 H 4.613706 3.486336 4.916990 3.333124 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436385 6.398717 0.000000 9 N 9.100666 11.175415 7.627125 0.000000 10 C 1.319702 1.359452 5.716827 9.863432 0.000000 11 C 2.204624 1.319010 5.631355 11.256517 2.085748 12 C 2.431240 3.600222 3.344639 9.973139 3.468411 13 C 3.306405 4.366735 2.962403 9.985083 4.271131 14 C 4.622081 5.864333 2.476477 10.042622 5.717522 15 C 5.742165 6.868056 3.183289 10.375393 6.750396 16 C 4.726284 6.417828 1.301853 8.886862 5.984802 17 C 6.033297 8.042589 2.304955 7.760769 7.351791 18 C 5.232271 7.346795 1.379421 6.863855 6.534463 19 C 8.173215 10.307403 6.484837 1.159361 9.022271 20 C 5.595433 7.824898 2.463133 5.389186 6.814850 21 C 6.471205 8.728890 3.725671 4.831383 7.652942 22 C 7.183349 9.437157 4.870683 3.508399 8.254218 23 C 7.121624 9.322984 5.081259 2.595482 8.092783 24 C 6.330762 8.476994 4.247756 3.511521 7.298135 25 C 5.517780 7.689128 2.868504 4.834467 6.619268 26 C 4.024362 4.287821 4.429088 11.333674 4.617037 27 C 4.372412 4.324789 5.201064 11.518754 4.693316 28 C 5.442114 4.869235 6.552432 12.836613 5.519290 29 C 6.135285 5.351712 7.218099 13.914622 6.206434 30 C 5.893341 5.317957 6.687393 13.771193 6.148716 31 C 4.906095 4.807188 5.354912 12.545097 5.404223 32 H 2.098214 2.150215 6.342854 9.564089 1.080494 33 H 3.232649 2.146600 6.114365 12.199563 3.145692 34 H 3.202229 4.927482 1.966936 8.146779 4.305321 35 H 5.104493 6.116481 3.317561 10.935909 6.145195 36 H 6.901393 8.940246 3.346979 7.715120 8.209274 37 H 6.826958 9.047467 4.063643 5.635276 8.037885 38 H 7.997727 10.237919 5.828309 3.487437 9.038829 39 H 6.603391 8.626165 4.888793 3.493177 7.444692 40 H 5.139334 7.188684 2.523419 5.649304 6.209873 41 H 4.155209 4.372991 4.953635 10.722333 4.479353 42 H 7.073296 6.061246 8.293276 14.919008 7.018085 43 H 6.690721 6.008203 7.443077 14.676156 6.926341 44 H 3.255770 3.979196 4.044518 10.890364 4.123806 45 H 2.502194 4.191023 2.731035 9.126953 3.740112 46 H 5.628954 6.876456 3.004071 9.653222 6.615558 47 H 6.645647 7.868861 3.484520 10.566678 7.719456 48 H 6.080908 6.860946 4.186636 11.334633 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335046 1.553699 0.000000 14 C 4.762290 2.551281 1.564316 0.000000 15 C 5.832528 3.921639 2.558874 1.535388 0.000000 16 C 5.436217 2.965922 2.521943 1.506184 2.487805 17 C 7.210465 4.769494 4.812007 3.916856 4.687001 18 C 6.649013 4.352019 4.261484 3.669977 4.361558 19 C 10.301134 8.900614 8.905055 8.915002 9.277663 20 C 7.345713 5.317534 5.269169 4.933199 5.495957 21 C 8.312696 6.334480 6.497551 6.138749 6.788600 22 C 9.181242 7.409100 7.562015 7.335803 7.902924 23 C 9.185243 7.609016 7.601142 7.532385 7.942869 24 C 8.317248 6.786435 6.583925 6.592431 6.877383 25 C 7.354825 5.599137 5.334707 5.232529 5.566726 26 C 3.216463 2.511382 1.526215 2.538026 3.006607 27 C 3.576539 3.563402 2.531940 3.630146 3.686225 28 C 4.216921 4.698328 3.806015 4.781098 4.692887 29 C 4.543112 5.059328 4.349490 5.134533 5.135794 30 C 4.259471 4.380693 3.848676 4.428379 4.669334 31 C 3.604035 3.107279 2.563102 3.124892 3.632416 32 H 3.128629 4.454069 5.201108 6.624738 7.603787 33 H 1.080630 2.860858 3.519076 4.817726 5.829448 34 H 4.300686 2.633959 1.925156 2.514949 3.107316 35 H 4.893979 2.756402 2.167180 1.092588 2.155763 36 H 8.136155 5.727765 5.871017 4.953768 5.687183 37 H 8.550348 6.477462 6.781756 6.302592 7.069204 38 H 10.009031 8.260517 8.517903 8.265964 8.884865 39 H 8.570497 7.253280 6.931591 7.069099 7.214382 40 H 6.821158 5.133834 4.631698 4.609494 4.785490 41 H 3.857950 3.799348 2.721949 3.871899 3.835824 42 H 5.366768 6.103514 5.432287 6.186890 6.105126 43 H 4.927937 5.063783 4.697642 5.102191 5.382961 44 H 2.751295 1.090912 2.188850 2.817120 4.234473 45 H 3.312672 1.090595 2.180958 2.755735 4.191776 46 H 5.994948 4.213036 2.775187 2.167291 1.091779 47 H 6.796045 4.718854 3.511430 2.173522 1.092624 48 H 5.799535 4.243883 2.822658 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615142 5.704507 0.000000 20 C 3.596087 2.537543 1.474781 4.229831 0.000000 21 C 4.716973 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203860 4.268399 1.436123 2.793710 24 C 5.537284 4.937722 3.764166 2.455450 2.420118 25 C 4.154425 3.755273 2.486269 3.722423 1.399143 26 C 3.866665 6.242891 5.754614 10.281933 6.760441 27 C 4.885346 7.247016 6.567746 10.532139 7.383050 28 C 6.141399 8.539980 7.921681 11.870669 8.765022 29 C 6.585693 8.989288 8.557562 12.909192 9.551823 30 C 5.872034 8.206550 7.956221 12.714929 9.086101 31 C 4.524482 6.840043 6.597478 11.468013 7.751226 32 H 6.774312 7.957655 7.052838 8.817768 7.121558 33 H 5.701591 7.617263 7.188103 11.214172 8.035753 34 H 2.487023 4.230356 3.210628 7.090609 3.800893 35 H 2.119610 4.263433 4.327905 9.794816 5.699087 36 H 3.490990 1.079658 2.207287 6.609303 2.937697 37 H 4.822163 2.755156 2.728327 4.586172 2.159834 38 H 6.860845 5.079869 4.649977 2.672742 3.404138 39 H 6.179310 5.874422 4.633319 2.675160 3.403462 40 H 3.774508 4.019698 2.683992 4.596741 2.149218 41 H 4.908745 7.154324 6.300320 9.778816 6.929024 42 H 7.651472 10.057415 9.635885 13.929383 10.624357 43 H 6.513397 8.760473 8.651381 13.601946 9.856091 44 H 3.364962 5.100250 4.956966 9.801730 6.065849 45 H 2.568503 3.917434 3.500307 8.041171 4.420148 46 H 2.772276 4.813594 4.207729 8.592635 5.106701 47 H 2.698928 4.504249 4.415910 9.460086 5.607680 48 H 3.440135 5.718214 5.414470 10.252822 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408694 1.386187 0.000000 26 C 8.013341 9.053798 9.017382 7.926561 6.721313 27 C 8.694437 9.601439 9.366923 8.164330 7.084956 28 C 10.077665 10.985426 10.729322 9.507203 8.451355 29 C 10.826238 11.833649 11.705053 10.538855 9.401730 30 C 10.295043 11.402332 11.435767 10.363491 9.137740 31 C 8.936951 10.068068 10.160366 9.137825 7.880393 32 H 7.866713 8.298182 8.033219 7.295570 6.810016 33 H 9.035096 9.989343 10.047221 9.157429 8.112818 34 H 5.114268 5.997740 5.838534 4.730270 3.554175 35 H 6.792629 8.061670 8.388936 7.537090 6.164096 36 H 2.942400 4.260641 5.270330 5.276465 4.277077 37 H 1.084685 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083980 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148197 40 H 3.393442 3.871320 3.392271 2.143893 1.083593 41 H 8.259332 9.051469 8.684888 7.429748 6.452041 42 H 11.904661 12.901158 12.745072 11.559513 10.443931 43 H 11.017392 12.176834 12.294172 11.268714 10.010354 44 H 7.000576 8.154999 8.480599 7.728961 6.503495 45 H 5.335903 6.428323 6.731715 6.032329 4.856116 46 H 6.466312 7.451900 7.321336 6.158951 4.928244 47 H 6.815222 7.969918 8.110016 7.133841 5.818983 48 H 7.846047 8.947730 8.940584 7.825824 6.543769 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593572 5.534374 6.330506 7.105634 7.152865 33 H 3.019772 3.469957 3.845131 3.858319 3.447577 34 H 3.197826 3.606703 4.991610 5.875737 5.636248 35 H 2.754178 4.036323 4.995202 5.050248 4.094281 36 H 7.295978 8.321795 9.609464 10.027797 9.200220 37 H 8.305074 9.126362 10.494375 11.127889 10.472525 38 H 10.023839 10.615973 12.000502 12.818272 12.341287 39 H 8.158848 8.213225 9.504292 10.629247 10.594870 40 H 5.918600 6.168108 7.513236 8.512966 8.339944 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163147 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975961 4.909029 4.966076 4.040699 45 H 3.460739 4.470277 5.690249 6.117330 5.424886 46 H 3.333212 3.681689 4.778946 5.486059 5.257813 47 H 4.013777 4.746851 5.674713 6.000383 5.437284 48 H 2.671091 3.207117 3.963384 4.282207 3.889814 31 32 33 34 35 31 C 0.000000 32 H 6.445922 0.000000 33 H 2.996482 4.159736 0.000000 34 H 4.437077 4.940132 4.869711 0.000000 35 H 2.818411 7.125873 4.747586 3.513629 0.000000 36 H 7.836500 8.765771 8.550654 5.269033 5.208831 37 H 9.093237 8.317936 9.210069 5.642272 6.802839 38 H 10.992919 9.038541 10.823490 7.017098 8.929196 39 H 9.444470 7.353230 9.433112 5.014692 8.076478 40 H 7.139840 6.469267 7.535019 2.781749 5.624274 41 H 3.366509 5.177416 4.032934 3.162785 4.519463 42 H 3.386876 7.870674 4.620464 6.928486 6.058366 43 H 2.134827 7.948892 3.989407 6.558163 4.566268 44 H 2.807689 5.157417 2.724685 3.622856 2.577273 45 H 4.108363 4.585922 3.808685 2.526587 3.065613 46 H 4.264086 7.361909 6.146330 2.675824 3.060784 47 H 4.441083 8.569699 6.762601 3.924968 2.517531 48 H 3.087270 7.838014 5.632240 3.766536 2.474364 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286953 4.955021 4.298850 0.000000 40 H 4.741850 4.295192 4.955271 2.475048 0.000000 41 H 8.230035 8.803063 10.088277 7.376103 5.490755 42 H 11.091924 12.211041 13.890092 11.609661 9.535642 43 H 9.704488 11.110618 13.083691 11.552934 9.254531 44 H 5.990900 6.998232 8.950598 8.256190 6.085176 45 H 4.823656 5.433674 7.239518 6.611027 4.565623 46 H 5.825020 6.905027 8.480410 6.379170 4.037530 47 H 5.396750 7.009145 8.906350 7.543280 5.144460 48 H 6.716253 8.127396 9.939380 8.087559 5.699674 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521469 0.000000 44 H 4.457463 5.962424 4.521259 0.000000 45 H 4.539028 7.172134 6.078909 1.773604 0.000000 46 H 3.520136 6.447652 6.092939 4.761685 4.400302 47 H 4.914605 6.921821 6.018963 4.921174 4.846924 48 H 3.562721 5.185050 4.589833 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5983076204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558576819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000010 0.000005 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1612 128. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1365 254. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000091 0.000000370 -0.000000048 2 9 0.000000109 0.000000901 0.000000581 3 9 -0.000000315 0.000000916 0.000000107 4 8 -0.000000329 0.000000074 -0.000000394 5 7 0.000000470 0.000000141 0.000000471 6 7 0.000000038 -0.000000432 -0.000000182 7 7 0.000000825 0.000000034 0.000000812 8 7 -0.000000103 0.000000023 -0.000000196 9 7 -0.000000174 -0.000001755 -0.000001351 10 6 0.000000530 -0.000000233 0.000000587 11 6 0.000000353 -0.000000207 0.000001254 12 6 0.000000343 0.000000388 0.000000378 13 6 -0.000000046 -0.000000008 -0.000000030 14 6 0.000000152 0.000000443 0.000000295 15 6 -0.000000253 0.000000775 0.000000074 16 6 -0.000000125 -0.000000099 -0.000000022 17 6 0.000000000 -0.000000169 -0.000000182 18 6 -0.000000117 -0.000000460 -0.000000405 19 6 -0.000000306 -0.000001529 -0.000000837 20 6 0.000000053 -0.000000739 -0.000000435 21 6 0.000000000 -0.000000961 -0.000000253 22 6 -0.000000037 -0.000001286 -0.000000712 23 6 -0.000000087 -0.000001309 -0.000000747 24 6 -0.000000379 -0.000000839 -0.000001066 25 6 0.000000250 -0.000000919 -0.000000511 26 6 -0.000000011 0.000000549 0.000000629 27 6 0.000000084 0.000000519 0.000000139 28 6 -0.000000167 0.000001070 0.000000218 29 6 0.000000168 0.000001174 0.000000514 30 6 0.000000148 0.000001083 0.000000634 31 6 0.000000013 0.000000955 0.000000285 32 1 0.000000494 -0.000000602 0.000000387 33 1 0.000000258 0.000000493 0.000000732 34 1 0.000000000 -0.000000164 -0.000000006 35 1 -0.000000164 0.000000716 0.000000241 36 1 0.000000044 -0.000000261 -0.000000177 37 1 -0.000000069 -0.000000875 -0.000000217 38 1 -0.000000068 -0.000001509 -0.000000521 39 1 -0.000000352 -0.000001017 -0.000000956 40 1 -0.000000174 -0.000000491 -0.000000515 41 1 -0.000000149 0.000000446 -0.000000048 42 1 -0.000000126 0.000001307 0.000000605 43 1 0.000000047 0.000001252 0.000000725 44 1 0.000000186 0.000000317 0.000000554 45 1 0.000000144 -0.000000300 0.000000618 46 1 -0.000000412 0.000000529 -0.000000373 47 1 -0.000000351 0.000000781 -0.000000296 48 1 -0.000000300 0.000000908 -0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001755 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000133 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= -6.46D-11 DEPred=-7.18D-11 R= 8.99D-01 Trust test= 8.99D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00000 0.00001 0.00058 0.00118 0.00263 Eigenvalues --- 0.00437 0.00611 0.00667 0.00770 0.00866 Eigenvalues --- 0.01012 0.01459 0.01490 0.01663 0.01720 Eigenvalues --- 0.01799 0.01860 0.01957 0.02045 0.02082 Eigenvalues --- 0.02112 0.02157 0.02164 0.02178 0.02231 Eigenvalues --- 0.02287 0.02346 0.02385 0.02443 0.02649 Eigenvalues --- 0.02946 0.03047 0.03278 0.03583 0.04128 Eigenvalues --- 0.04189 0.04551 0.04732 0.04934 0.05241 Eigenvalues --- 0.05514 0.05560 0.05673 0.05734 0.06309 Eigenvalues --- 0.07375 0.07672 0.08217 0.08550 0.10221 Eigenvalues --- 0.11008 0.11556 0.11952 0.12272 0.12945 Eigenvalues --- 0.13581 0.13841 0.14404 0.14915 0.15193 Eigenvalues --- 0.15283 0.15643 0.15763 0.15781 0.16016 Eigenvalues --- 0.16397 0.16596 0.17243 0.17410 0.18284 Eigenvalues --- 0.19946 0.20081 0.20466 0.20753 0.21497 Eigenvalues --- 0.21778 0.22174 0.22405 0.22787 0.23351 Eigenvalues --- 0.23367 0.23990 0.24288 0.24869 0.25393 Eigenvalues --- 0.26093 0.27358 0.27646 0.28916 0.29322 Eigenvalues --- 0.30004 0.30556 0.31145 0.31425 0.32540 Eigenvalues --- 0.33243 0.33615 0.33980 0.34251 0.34479 Eigenvalues --- 0.34945 0.35060 0.35287 0.35399 0.35471 Eigenvalues --- 0.35632 0.35746 0.35865 0.35969 0.36465 Eigenvalues --- 0.36710 0.37080 0.37552 0.37759 0.39250 Eigenvalues --- 0.40123 0.40875 0.41964 0.42193 0.43156 Eigenvalues --- 0.44273 0.44810 0.45045 0.45487 0.46699 Eigenvalues --- 0.47106 0.47627 0.47956 0.48865 0.49461 Eigenvalues --- 0.51204 0.52383 0.54050 0.55054 0.57613 Eigenvalues --- 0.59408 0.63093 1.25821 Eigenvalue 1 is 2.48D-09 Eigenvector: D65 D66 D67 D32 D38 1 -0.25088 -0.21128 -0.21117 0.18519 0.18200 D63 D68 D55 D31 D35 1 -0.17451 -0.17157 -0.16732 0.16399 0.16291 Eigenvalue 2 is 5.54D-06 Eigenvector: D68 D66 D64 D18 D75 1 0.21502 0.21427 0.21318 -0.20513 0.17616 D73 A85 D19 D17 D13 1 0.16992 0.16918 -0.16901 -0.16148 0.14525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 186 185 184 183 182 RFO step: Lambda=-1.37727986D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.19204 0.19021 0.20268 0.16000 0.25507 Iteration 1 RMS(Cart)= 0.00018130 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 3.27945 0.00000 0.00000 -0.00001 -0.00002 3.27944 R2 3.24842 0.00000 0.00000 -0.00003 -0.00003 3.24839 R3 2.56285 0.00000 0.00000 0.00002 0.00002 2.56287 R4 2.53570 0.00000 0.00000 -0.00003 -0.00003 2.53566 R5 2.64895 0.00000 0.00000 -0.00002 -0.00002 2.64893 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 -0.00004 -0.00004 2.55461 R8 2.54388 0.00000 0.00000 -0.00002 -0.00002 2.54386 R9 2.73069 0.00000 0.00000 0.00002 0.00002 2.73071 R10 2.49388 0.00000 0.00000 -0.00001 -0.00001 2.49386 R11 2.56899 0.00000 0.00000 0.00003 0.00003 2.56902 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00001 0.00001 2.46015 R14 2.60673 0.00000 0.00000 0.00002 0.00002 2.60675 R15 2.19087 0.00000 0.00000 -0.00001 -0.00001 2.19087 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00003 0.00003 2.93609 R19 2.06152 0.00000 0.00000 0.00002 0.00002 2.06155 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00005 0.00005 2.95618 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88410 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00001 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06470 R26 2.06316 0.00000 0.00000 -0.00001 -0.00002 2.06315 R27 2.06476 0.00000 0.00000 0.00002 0.00002 2.06478 R28 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06417 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00002 0.00002 2.78695 R32 2.71388 0.00000 0.00000 -0.00003 -0.00003 2.71385 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64398 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61832 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00003 -0.00003 2.64398 R38 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R39 2.64293 0.00000 0.00000 -0.00003 -0.00003 2.64290 R40 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R41 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 -0.00001 -0.00001 2.63556 R45 2.61843 0.00000 0.00000 -0.00001 -0.00001 2.61842 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 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0.00133 0.00000 0.00000 -0.00005 -0.00005 0.00128 D123 -0.00869 0.00000 0.00000 -0.00006 -0.00006 -0.00875 D124 -3.13967 0.00000 0.00000 -0.00005 -0.00005 -3.13972 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000849 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-1.137556D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988515 7.925343 6.666757 2 9 0 -2.032151 10.800114 2.837329 3 9 0 2.387779 9.510384 -0.021334 4 8 0 1.075850 8.398601 4.442533 5 7 0 1.120336 11.153684 5.093053 6 7 0 2.125704 10.890712 5.957663 7 7 0 2.739823 12.499564 4.489978 8 7 0 -0.505234 7.357688 6.483391 9 7 0 3.779591 4.285240 11.994503 10 6 0 3.068363 11.722295 5.555841 11 6 0 1.508295 12.107709 4.226190 12 6 0 -0.107297 10.392598 5.135176 13 6 0 -0.066102 9.167945 4.179901 14 6 0 -1.360564 8.308839 4.362858 15 6 0 -1.357727 7.090821 3.428066 16 6 0 -1.491174 7.853056 5.792474 17 6 0 -2.205399 7.240882 8.035374 18 6 0 -0.886455 7.012512 7.763375 19 6 0 2.993168 4.750243 11.280767 20 6 0 0.113020 6.437997 8.683152 21 6 0 -0.103949 6.415883 10.065659 22 6 0 0.834759 5.861039 10.920494 23 6 0 2.016666 5.324549 10.398143 24 6 0 2.249092 5.351175 9.019286 25 6 0 1.301502 5.904801 8.172470 26 6 0 0.048581 9.657455 2.738891 27 6 0 1.174575 9.344640 1.979886 28 6 0 1.292301 9.826494 0.686107 29 6 0 0.322421 10.622838 0.099439 30 6 0 -0.806482 10.941928 0.845671 31 6 0 -0.922015 10.458200 2.137323 32 1 0 4.026123 11.774926 6.053218 33 1 0 0.868816 12.478530 3.437948 34 1 0 0.945542 7.984755 5.312521 35 1 0 -2.220530 8.939397 4.124933 36 1 0 -2.753252 7.028211 8.941075 37 1 0 -1.004463 6.852033 10.484452 38 1 0 0.662523 5.849181 11.990634 39 1 0 3.167188 4.937575 8.617876 40 1 0 1.475937 5.923025 7.103164 41 1 0 1.956107 8.733363 2.410557 42 1 0 0.450965 10.983058 -0.913966 43 1 0 -1.597017 11.561064 0.438624 44 1 0 -0.943552 11.046063 4.882632 45 1 0 -0.223802 10.055534 6.165813 46 1 0 -0.469948 6.481991 3.610111 47 1 0 -2.246692 6.478201 3.596242 48 1 0 -1.352068 7.410870 2.383711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882977 0.000000 3 F 8.726251 5.419515 0.000000 4 O 4.657274 4.243067 4.783653 0.000000 5 N 5.457232 3.892489 5.519403 2.831190 0.000000 6 N 5.954112 5.199273 6.141856 3.099746 1.351839 7 N 7.646942 5.328330 5.423197 4.425942 2.190396 8 N 2.553926 5.241712 7.437411 2.783599 4.357189 9 N 9.351068 12.652026 13.176480 9.014555 10.093422 10 C 7.234414 5.852859 6.038263 4.031936 2.081418 11 C 6.608317 4.021629 5.055794 3.740494 1.346154 12 C 4.090783 3.025100 5.795973 2.419838 1.445029 13 C 4.033486 2.886490 4.877415 1.401756 2.486894 14 C 2.846971 2.997453 5.891938 2.439368 3.844631 15 C 3.720890 3.816108 5.637505 2.943081 5.041808 16 C 1.735403 4.208407 7.182854 2.951198 4.266534 17 C 1.718973 6.302208 9.547695 5.001541 5.918427 18 C 2.540567 6.318582 8.806910 4.098764 5.320444 19 C 8.194563 11.538908 12.278555 7.984238 9.099415 20 C 3.987174 7.602859 9.506954 4.770100 6.011754 21 C 4.706561 8.671113 10.841221 6.078045 6.976563 22 C 6.080546 9.897029 11.638436 6.961416 7.877354 23 C 6.763076 10.175492 11.234965 6.767881 7.932603 24 C 6.292316 9.286364 9.952440 5.622274 7.096372 25 C 4.975339 7.971265 9.017686 4.492481 6.088218 26 C 5.258546 2.375880 3.621094 2.354229 2.988216 27 C 6.427478 3.624458 2.346108 2.639956 3.601026 28 C 7.596574 4.077705 1.341816 4.024484 4.605669 29 C 7.833802 3.615450 2.349009 4.937343 5.084747 30 C 6.909855 2.342877 3.606151 4.790523 4.668803 31 C 5.585836 1.356213 4.063607 3.680681 3.659404 32 H 8.025015 6.927834 6.686741 4.764241 3.122732 33 H 6.784963 3.404912 4.804557 4.206884 2.134913 34 H 4.161044 4.787429 5.732156 0.972177 3.181325 35 H 2.842354 2.270613 6.225277 3.355510 4.123313 36 H 2.456158 7.211307 10.626201 6.064392 6.843352 37 H 4.434326 8.667294 11.355425 6.574523 7.217073 38 H 6.781164 10.749697 12.675500 7.977731 8.713435 39 H 7.115216 9.737414 9.805816 5.812563 7.433303 40 H 4.912337 7.368176 8.028641 3.656159 5.614872 41 H 6.573996 4.512183 2.589247 2.239609 3.708403 42 H 8.868315 4.502393 2.591681 5.980133 6.046607 43 H 7.344684 2.553854 4.505047 5.759920 5.404967 44 H 4.135683 2.329979 6.124130 3.358679 2.077376 45 H 3.525946 3.860483 6.737829 2.721069 2.040454 46 H 4.215392 4.656593 5.524959 2.599195 5.152945 47 H 3.474563 4.393280 6.615082 3.929813 5.952937 48 H 4.613798 3.486439 4.917180 3.333039 5.240417 6 7 8 9 10 6 N 0.000000 7 N 2.262664 0.000000 8 N 4.436268 6.398670 0.000000 9 N 9.100057 11.174710 7.627058 0.000000 10 C 1.319696 1.359467 5.716707 9.862657 0.000000 11 C 2.204603 1.319012 5.631337 11.255954 2.085743 12 C 2.431233 3.600233 3.344655 9.972868 3.468410 13 C 3.306414 4.366812 2.962419 9.984897 4.271158 14 C 4.622070 5.864428 2.476477 10.042537 5.717542 15 C 5.742153 6.868193 3.183233 10.375315 6.750426 16 C 4.726145 6.417778 1.301858 8.886813 5.984679 17 C 6.032959 8.042313 2.304964 7.760840 7.351443 18 C 5.232029 7.346615 1.379433 6.863851 6.534206 19 C 8.172716 10.306841 6.484782 1.159357 9.021638 20 C 5.595163 7.824666 2.463131 5.389170 6.814538 21 C 6.470786 8.728484 3.725677 4.831352 7.652452 22 C 7.182885 9.436674 4.870669 3.508372 8.253655 23 C 7.121230 9.322565 5.081232 2.595464 8.092287 24 C 6.330499 8.476728 4.247725 3.511490 7.297796 25 C 5.517607 7.688980 2.868477 4.834443 6.619047 26 C 4.024407 4.287968 4.429099 11.333468 4.617126 27 C 4.372378 4.324824 5.201085 11.518515 4.693306 28 C 5.442097 4.869297 6.552453 12.836352 5.519308 29 C 6.135338 5.351893 7.218106 13.914371 6.206555 30 C 5.893454 5.318221 6.687407 13.770985 6.148910 31 C 4.906185 4.807412 5.354922 12.544901 5.404379 32 H 2.098228 2.150207 6.342731 9.563213 1.080490 33 H 3.232630 2.146596 6.114389 12.199067 3.145690 34 H 3.202120 4.927426 1.966952 8.146602 4.305204 35 H 5.104535 6.116629 3.317584 10.935847 6.145275 36 H 6.901004 8.939901 3.346991 7.715267 8.208863 37 H 6.826470 9.046989 4.063669 5.635233 8.037324 38 H 7.997166 10.237315 5.828291 3.487412 9.038147 39 H 6.603126 8.625884 4.888728 3.493163 7.444344 40 H 5.139288 7.188673 2.523373 5.649280 6.209796 41 H 4.155103 4.372925 4.953651 10.722076 4.479245 42 H 7.073370 6.061458 8.293281 14.918750 7.018237 43 H 6.690875 6.008529 7.443088 14.675962 6.926591 44 H 3.255788 3.979207 4.044584 10.890157 4.123828 45 H 2.502204 4.191036 2.731013 9.126723 3.740121 46 H 5.628964 6.876626 3.003969 9.653100 6.615611 47 H 6.645630 7.868984 3.484510 10.566739 7.719479 48 H 6.080899 6.861103 4.186566 11.334497 6.941974 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335129 1.553712 0.000000 14 C 4.762400 2.551314 1.564343 0.000000 15 C 5.832688 3.921675 2.558905 1.535387 0.000000 16 C 5.436188 2.965878 2.521934 1.506187 2.487818 17 C 7.210230 4.769329 4.811947 3.916842 4.687041 18 C 6.648875 4.351953 4.261472 3.669980 4.361552 19 C 10.300690 8.900412 8.904915 8.914934 9.277580 20 C 7.345538 5.317475 5.269152 4.933197 5.495926 21 C 8.312377 6.334346 6.497493 6.138754 6.788604 22 C 9.180863 7.408940 7.561928 7.335785 7.902900 23 C 9.184917 7.608887 7.601062 7.532352 7.942809 24 C 8.317048 6.786370 6.583881 6.592398 6.877299 25 C 7.354723 5.599124 5.334702 5.232508 5.566643 26 C 3.216608 2.511357 1.526199 2.538056 3.006706 27 C 3.576562 3.563322 2.531910 3.630202 3.686391 28 C 4.216964 4.698251 3.805988 4.781158 4.693069 29 C 4.543260 5.059280 4.349464 5.134567 5.135932 30 C 4.259712 4.380694 3.848672 4.428405 4.669439 31 C 3.604255 3.107280 2.563098 3.124914 3.632507 32 H 3.128615 4.454076 5.201151 6.624762 7.603822 33 H 1.080633 2.860855 3.519168 4.817875 5.829665 34 H 4.300646 2.633938 1.925147 2.514958 3.107304 35 H 4.894139 2.756472 2.167214 1.092590 2.155757 36 H 8.135860 5.727568 5.870946 4.953751 5.687238 37 H 8.549967 6.477288 6.781690 6.302619 7.069257 38 H 10.008551 8.260300 8.517783 8.265939 8.884855 39 H 8.570278 7.253188 6.931509 7.069027 7.214254 40 H 6.821169 5.133876 4.631722 4.609460 4.785367 41 H 3.857884 3.799243 2.721906 3.871951 3.835982 42 H 5.366935 6.103476 5.432263 6.186918 6.105253 43 H 4.928229 5.063810 4.697646 5.102204 5.383038 44 H 2.751284 1.090925 2.188853 2.817173 4.234530 45 H 3.312661 1.090596 2.180947 2.755689 4.191727 46 H 5.995141 4.213097 2.775266 2.167302 1.091771 47 H 6.796184 4.718880 3.511460 2.173513 1.092632 48 H 5.799716 4.243903 2.822644 2.173349 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.432175 0.000000 18 C 2.226353 1.365924 0.000000 19 C 7.736803 6.615206 5.704506 0.000000 20 C 3.596088 2.537579 1.474791 4.229819 0.000000 21 C 4.716987 3.036244 2.503756 3.720615 1.399604 22 C 5.972828 4.412532 3.775694 2.454057 2.420637 23 C 6.317474 5.203926 4.268411 1.436109 2.793712 24 C 5.537265 4.937769 3.764174 2.455415 2.420118 25 C 4.154409 3.755298 2.486270 3.722398 1.399136 26 C 3.866662 6.242835 5.754603 10.281778 6.760422 27 C 4.885373 7.246996 6.567755 10.531958 7.383037 28 C 6.141432 8.539966 7.921691 11.870471 8.765007 29 C 6.585702 8.989247 8.557555 12.909002 9.551799 30 C 5.872035 8.206494 7.956213 12.714776 9.086087 31 C 4.524472 6.839972 6.597461 11.467868 7.751207 32 H 6.774188 7.957284 7.052563 8.817054 7.121218 33 H 5.701610 7.617092 7.188021 11.213790 8.035635 34 H 2.487023 4.230331 3.210631 7.090472 3.800882 35 H 2.119620 4.263417 4.327920 9.794774 5.699106 36 H 3.490973 1.079660 2.207295 6.609435 2.937752 37 H 4.822198 2.755256 2.728359 4.586141 2.159832 38 H 6.860839 5.079950 4.649988 2.672730 3.404129 39 H 6.179261 5.874455 4.633310 2.675137 3.403450 40 H 3.774477 4.019701 2.683982 4.596713 2.149209 41 H 4.908773 7.154313 6.300329 9.778618 6.929006 42 H 7.651481 10.057377 9.635879 13.929188 10.624333 43 H 6.513389 8.760406 8.651369 13.601806 9.856078 44 H 3.364966 5.100142 4.956962 9.801594 6.065853 45 H 2.568370 3.917174 3.500185 8.041005 4.420070 46 H 2.772261 4.813591 4.207676 8.592502 5.106617 47 H 2.698976 4.504362 4.415963 9.460121 5.607719 48 H 3.440138 5.718249 5.414450 10.252688 6.540331 21 22 23 24 25 21 C 0.000000 22 C 1.385556 0.000000 23 C 2.408021 1.399135 0.000000 24 C 2.786628 2.423817 1.398562 0.000000 25 C 2.412604 2.787723 2.408687 1.386191 0.000000 26 C 8.013276 9.053700 9.017293 7.926516 6.721310 27 C 8.694364 9.601324 9.366819 8.164282 7.084963 28 C 10.077588 10.985302 10.729205 9.507144 8.451354 29 C 10.826163 11.833530 11.704940 10.538793 9.401718 30 C 10.294990 11.402244 11.435682 10.363447 9.137737 31 C 8.936894 10.067981 10.160284 9.137781 7.880385 32 H 7.866163 8.297545 8.032662 7.295202 6.809784 33 H 9.034850 9.989036 10.046955 9.157275 8.112757 34 H 5.114206 5.997649 5.838454 4.730231 3.554184 35 H 6.792662 8.061682 8.388928 7.537077 6.164092 36 H 2.942523 4.260775 5.270448 5.276552 4.277128 37 H 1.084684 2.134230 3.386425 3.871034 3.399997 38 H 2.148059 1.083977 2.155220 3.405014 3.871661 39 H 3.870634 3.405152 2.154715 1.084019 2.148185 40 H 3.393424 3.871299 3.392263 2.143899 1.083594 41 H 8.259245 9.051336 8.684769 7.429693 6.452047 42 H 11.904586 12.901039 12.744958 11.559449 10.443918 43 H 11.017347 12.176757 12.294097 11.268674 10.010349 44 H 7.000519 8.154915 8.480535 7.728947 6.503528 45 H 5.335749 6.428167 6.731607 6.032288 4.856110 46 H 6.466253 7.451814 7.321223 6.158823 4.928114 47 H 6.815321 7.970000 8.110055 7.133840 5.818963 48 H 7.846027 8.947673 8.940482 7.825698 6.543654 26 27 28 29 30 26 C 0.000000 27 C 1.393485 0.000000 28 C 2.406104 1.385607 0.000000 29 C 2.823767 2.428175 1.385284 0.000000 30 C 2.442393 2.786101 2.382131 1.390361 0.000000 31 C 1.394681 2.379179 2.721816 2.393470 1.384090 32 H 5.593682 5.534406 6.330565 7.105786 7.153076 33 H 3.019921 3.469970 3.845161 3.858469 3.447850 34 H 3.197818 3.606688 4.991588 5.875712 5.636241 35 H 2.754195 4.036358 4.995243 5.050265 4.094292 36 H 7.295908 8.321767 9.609442 10.027743 9.200144 37 H 8.304999 9.126277 10.494290 11.127807 10.472466 38 H 10.023703 10.615814 12.000332 12.818111 12.341160 39 H 8.158765 8.213139 9.504194 10.629144 10.594786 40 H 5.918631 6.168164 7.513282 8.512990 8.339967 41 H 2.144855 1.081633 2.146928 3.402985 3.867625 42 H 3.906725 3.403293 2.146094 1.083177 2.163143 43 H 3.409244 3.869075 3.379074 2.163228 1.083495 44 H 2.740107 3.975831 4.908891 4.965958 4.040629 45 H 3.460702 4.470214 5.690186 6.117278 5.424862 46 H 3.333388 3.681963 4.779229 5.486281 5.257987 47 H 4.013849 4.747014 5.674894 6.000499 5.437343 48 H 2.671164 3.207252 3.963557 4.282353 3.889936 31 32 33 34 35 31 C 0.000000 32 H 6.446090 0.000000 33 H 2.996737 4.159721 0.000000 34 H 4.437069 4.940041 4.869694 0.000000 35 H 2.818421 7.125951 4.747786 3.513647 0.000000 36 H 7.836408 8.765326 8.550424 5.269008 5.208804 37 H 9.093173 8.317302 9.209770 5.642202 6.802895 38 H 10.992795 9.037764 10.823089 7.016977 8.929203 39 H 9.444388 7.352865 9.432931 5.014618 8.076424 40 H 7.139857 6.469203 7.535054 2.781807 5.624253 41 H 3.366498 5.177360 4.032866 3.162760 4.519494 42 H 3.386874 7.870862 4.620627 6.928461 6.058378 43 H 2.134833 7.949157 3.989739 6.558160 4.566266 44 H 2.807627 5.157439 2.724656 3.622856 2.577368 45 H 4.108330 4.585940 3.808671 2.526579 3.065596 46 H 4.264236 7.361970 6.146577 2.675839 3.060788 47 H 4.441126 8.569728 6.762794 3.925007 2.517475 48 H 3.087373 7.838061 5.632487 3.766469 2.474364 36 37 38 39 40 36 H 0.000000 37 H 2.339084 0.000000 38 H 4.728365 2.460312 0.000000 39 H 6.287036 4.954990 4.298822 0.000000 40 H 4.741876 4.295177 4.955246 2.475035 0.000000 41 H 8.230022 8.802963 10.088099 7.376011 5.490821 42 H 11.091873 12.210961 13.889930 11.609555 9.535663 43 H 9.704396 11.110569 13.083579 11.552854 9.254545 44 H 5.990752 6.998142 8.950461 8.256141 6.085245 45 H 4.823368 5.433461 7.239303 6.610971 4.565673 46 H 5.825033 6.905013 8.480336 6.379005 4.037367 47 H 5.396884 7.009303 8.906459 7.543238 5.144384 48 H 6.716306 8.127431 9.939337 8.087378 5.699520 41 42 43 44 45 41 H 0.000000 42 H 4.287077 0.000000 43 H 4.950666 2.521472 0.000000 44 H 4.457326 5.962315 4.521222 0.000000 45 H 4.538953 7.172091 6.078901 1.773624 0.000000 46 H 3.520419 6.447865 6.093078 4.761761 4.400275 47 H 4.914786 6.921926 6.018980 4.921213 4.846865 48 H 3.562826 5.185183 4.589931 4.430138 4.750951 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773417 1.772133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329255 0.0729460 0.0654518 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6065611776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5641115186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000132 0.000058 -0.000046 Rot= 1.000000 -0.000002 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2409 71. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 6 cycles NFock= 6 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 -0.000002744 0.000002890 -0.000004324 2 9 0.000006294 -0.000003754 -0.000004361 3 9 0.000008644 -0.000002786 -0.000007760 4 8 0.000002561 -0.000002224 0.000004416 5 7 -0.000019954 -0.000002953 -0.000001727 6 7 0.000012359 -0.000012861 0.000008624 7 7 -0.000001780 -0.000011330 0.000010362 8 7 -0.000010353 0.000002667 0.000006654 9 7 0.000004252 -0.000009129 0.000002803 10 6 -0.000002028 0.000019519 -0.000005327 11 6 0.000003999 0.000005503 -0.000016138 12 6 -0.000006178 -0.000000632 -0.000001304 13 6 -0.000008990 0.000003318 0.000004756 14 6 0.000008667 0.000007906 0.000003231 15 6 -0.000008976 0.000003101 0.000002143 16 6 0.000003535 -0.000004226 -0.000005986 17 6 0.000006401 -0.000005895 0.000009151 18 6 0.000004330 0.000000037 -0.000004356 19 6 0.000002699 0.000003029 0.000004364 20 6 -0.000004745 0.000003142 -0.000001794 21 6 -0.000008389 0.000002554 -0.000001870 22 6 -0.000007710 0.000003818 0.000007797 23 6 0.000004957 -0.000003444 -0.000002725 24 6 -0.000001089 0.000002258 -0.000018760 25 6 0.000004943 -0.000001203 -0.000003193 26 6 0.000000660 0.000001698 -0.000001679 27 6 0.000003625 -0.000004797 0.000000882 28 6 -0.000008129 0.000004844 0.000006095 29 6 -0.000002501 0.000003340 -0.000007419 30 6 -0.000001137 -0.000000381 0.000006769 31 6 -0.000007968 0.000006503 -0.000000025 32 1 0.000002646 -0.000005357 0.000002031 33 1 -0.000000239 -0.000000132 0.000002857 34 1 0.000001269 -0.000000923 -0.000002537 35 1 0.000001693 0.000001256 0.000001236 36 1 0.000002195 -0.000000678 0.000000535 37 1 -0.000002384 -0.000001471 -0.000000750 38 1 -0.000001425 -0.000002887 0.000002073 39 1 0.000000601 -0.000004879 -0.000000679 40 1 0.000000318 -0.000001718 0.000000035 41 1 0.000000901 0.000000268 0.000000327 42 1 0.000000282 0.000002445 0.000001903 43 1 0.000001842 0.000001016 0.000001231 44 1 0.000008075 -0.000003312 0.000004637 45 1 0.000000574 0.000003384 0.000001873 46 1 0.000003872 -0.000001022 0.000000838 47 1 0.000004498 0.000003085 -0.000001769 48 1 0.000000029 0.000000413 -0.000003140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019954 RMS 0.000005527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016302 RMS 0.000003570 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= 7.66D-09 DEPred=-1.14D-10 R=-6.73D+01 Trust test=-6.73D+01 RLast= 7.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00000 0.00002 0.00097 0.00299 0.00364 Eigenvalues --- 0.00429 0.00525 0.00592 0.00697 0.00848 Eigenvalues --- 0.01161 0.01256 0.01396 0.01646 0.01744 Eigenvalues --- 0.01778 0.01803 0.01904 0.01992 0.02064 Eigenvalues --- 0.02091 0.02130 0.02162 0.02170 0.02241 Eigenvalues --- 0.02292 0.02327 0.02398 0.02405 0.02568 Eigenvalues --- 0.02817 0.02930 0.02994 0.03679 0.03915 Eigenvalues --- 0.04012 0.04351 0.04637 0.04784 0.05017 Eigenvalues --- 0.05329 0.05526 0.05572 0.05968 0.06307 Eigenvalues --- 0.06808 0.07176 0.08003 0.08684 0.10249 Eigenvalues --- 0.10385 0.11149 0.11947 0.12492 0.13186 Eigenvalues --- 0.13573 0.14079 0.14863 0.14880 0.15023 Eigenvalues --- 0.15353 0.15511 0.15704 0.15778 0.15906 Eigenvalues --- 0.15975 0.16299 0.16869 0.18038 0.18556 Eigenvalues --- 0.18890 0.20084 0.20353 0.20758 0.21209 Eigenvalues --- 0.21390 0.22254 0.22606 0.22801 0.23322 Eigenvalues --- 0.23502 0.23849 0.23954 0.24949 0.25392 Eigenvalues --- 0.26060 0.27553 0.27825 0.28477 0.29239 Eigenvalues --- 0.29881 0.30556 0.30991 0.31576 0.32644 Eigenvalues --- 0.33256 0.33484 0.33761 0.34380 0.34496 Eigenvalues --- 0.34799 0.35127 0.35248 0.35360 0.35531 Eigenvalues --- 0.35573 0.35711 0.35744 0.36181 0.36576 Eigenvalues --- 0.36802 0.37220 0.37654 0.37929 0.40044 Eigenvalues --- 0.40663 0.40740 0.41275 0.42280 0.42959 Eigenvalues --- 0.43283 0.45042 0.45420 0.46516 0.47054 Eigenvalues --- 0.47304 0.47493 0.48276 0.48370 0.49625 Eigenvalues --- 0.50852 0.50992 0.53814 0.55042 0.57075 Eigenvalues --- 0.59185 0.61784 1.25360 Eigenvalue 1 is 4.94D-09 Eigenvector: D66 D65 D39 D68 D67 1 0.24161 0.24081 -0.20897 0.19459 0.19379 D41 D18 D73 D42 D48 1 -0.17580 -0.17057 -0.16990 -0.16976 0.16875 Eigenvalue 2 is 2.49D-05 Eigenvector: D75 D76 D73 D74 D2 1 0.35920 0.35811 0.24944 0.24835 0.21610 D27 D49 D53 D68 D64 1 -0.19686 0.14635 0.13731 0.13464 0.13023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 187 186 185 184 183 RFO step: Lambda=-5.79806871D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00710 0.22733 0.21295 0.03606 0.51656 Iteration 1 RMS(Cart)= 0.00029999 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 3.27944 0.00000 0.00001 0.00000 0.00001 3.27945 R2 3.24839 0.00001 0.00003 0.00000 0.00003 3.24842 R3 2.56287 -0.00001 -0.00002 0.00000 -0.00002 2.56285 R4 2.53566 0.00001 0.00003 0.00000 0.00003 2.53569 R5 2.64893 0.00001 0.00002 0.00001 0.00003 2.64896 R6 1.83715 0.00000 -0.00001 0.00000 -0.00001 1.83714 R7 2.55461 0.00001 0.00004 0.00003 0.00007 2.55467 R8 2.54386 0.00001 0.00002 0.00001 0.00003 2.54389 R9 2.73071 -0.00001 -0.00002 0.00004 0.00002 2.73073 R10 2.49386 0.00000 0.00001 0.00000 0.00001 2.49388 R11 2.56902 -0.00001 -0.00003 -0.00002 -0.00005 2.56897 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46015 0.00000 -0.00001 0.00000 -0.00001 2.46014 R14 2.60675 -0.00001 -0.00002 0.00000 -0.00003 2.60672 R15 2.19087 0.00001 0.00001 -0.00001 0.00000 2.19087 R16 2.04183 0.00000 0.00001 -0.00001 0.00000 2.04183 R17 2.04210 0.00000 -0.00001 0.00000 0.00000 2.04210 R18 2.93609 -0.00001 -0.00002 0.00002 -0.00001 2.93609 R19 2.06155 -0.00001 -0.00003 0.00000 -0.00002 2.06152 R20 2.06093 0.00000 0.00000 0.00001 0.00001 2.06093 R21 2.95618 -0.00001 -0.00005 0.00000 -0.00005 2.95613 R22 2.88410 0.00001 0.00003 -0.00001 0.00002 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 -0.00001 0.00002 0.00001 2.84629 R25 2.06470 0.00000 0.00000 0.00001 0.00000 2.06470 R26 2.06315 0.00000 0.00001 0.00001 0.00002 2.06317 R27 2.06478 -0.00001 -0.00002 -0.00001 -0.00002 2.06475 R28 2.06417 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.58122 -0.00001 -0.00001 0.00001 0.00001 2.58123 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78695 -0.00001 -0.00002 0.00002 0.00000 2.78695 R32 2.71385 0.00001 0.00003 0.00001 0.00004 2.71389 R33 2.64487 0.00000 0.00000 0.00002 0.00002 2.64489 R34 2.64398 0.00001 0.00001 0.00001 0.00002 2.64400 R35 2.61832 0.00001 0.00001 0.00000 0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64398 0.00002 0.00003 -0.00001 0.00002 2.64401 R38 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R39 2.64290 0.00002 0.00003 0.00000 0.00003 2.64293 R40 2.61952 0.00000 -0.00001 0.00002 0.00002 2.61954 R41 2.04850 0.00000 0.00001 0.00001 0.00001 2.04851 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00001 0.00001 0.00001 0.00002 2.63332 R44 2.63556 0.00000 0.00001 0.00000 0.00000 2.63557 R45 2.61842 0.00001 0.00001 0.00000 0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00001 0.00000 0.00001 2.61781 R48 2.62740 0.00000 0.00000 0.00001 0.00001 2.62741 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 -0.00001 -0.00001 1.56224 A2 1.86723 0.00000 0.00001 -0.00004 -0.00003 1.86719 A3 1.91282 0.00000 0.00000 -0.00001 -0.00001 1.91281 A4 2.10682 0.00000 0.00000 -0.00003 -0.00003 2.10678 A5 2.26124 0.00000 0.00000 0.00003 0.00003 2.26128 A6 1.78637 0.00000 -0.00001 -0.00001 -0.00002 1.78635 A7 1.78501 0.00001 0.00002 0.00001 0.00003 1.78505 A8 1.95883 0.00000 0.00002 0.00000 0.00002 1.95885 A9 2.01128 0.00000 0.00000 0.00001 0.00001 2.01129 A10 2.12198 0.00000 -0.00003 -0.00002 -0.00005 2.12193 A11 2.14990 0.00000 0.00003 0.00001 0.00004 2.14994 A12 1.92927 0.00000 -0.00001 0.00000 -0.00002 1.92925 A13 2.14405 0.00000 0.00000 0.00000 -0.00001 2.14404 A14 2.20986 0.00000 0.00001 0.00001 0.00002 2.20989 A15 1.95487 -0.00001 -0.00003 0.00001 -0.00002 1.95485 A16 1.90603 0.00000 -0.00001 -0.00001 -0.00002 1.90601 A17 1.85572 0.00000 0.00000 -0.00002 -0.00002 1.85570 A18 1.92851 0.00000 0.00003 0.00005 0.00008 1.92859 A19 1.91799 0.00001 0.00003 -0.00005 -0.00002 1.91797 A20 1.89865 0.00000 -0.00001 0.00002 0.00000 1.89865 A21 1.91666 0.00000 -0.00001 -0.00004 -0.00005 1.91661 A22 1.92921 0.00000 0.00002 0.00000 0.00002 1.92922 A23 1.86682 0.00000 -0.00001 0.00004 0.00002 1.86684 A24 1.91667 0.00000 0.00000 0.00002 0.00002 1.91670 A25 1.90678 0.00000 0.00003 0.00000 0.00002 1.90680 A26 1.92703 0.00000 -0.00002 -0.00001 -0.00004 1.92700 A27 1.94220 -0.00001 -0.00001 0.00000 -0.00002 1.94219 A28 1.92725 0.00001 0.00004 0.00000 0.00004 1.92729 A29 1.88482 0.00000 -0.00001 -0.00002 -0.00003 1.88479 A30 1.91557 0.00000 -0.00001 0.00001 -0.00001 1.91556 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88923 0.00000 -0.00001 0.00002 0.00001 1.88924 A33 1.92023 0.00000 -0.00003 0.00002 -0.00001 1.92023 A34 1.92791 0.00000 0.00002 0.00000 0.00002 1.92793 A35 1.92802 0.00000 0.00002 0.00000 0.00002 1.92804 A36 1.89996 0.00000 0.00000 0.00000 -0.00001 1.89995 A37 1.89505 0.00000 -0.00001 -0.00001 -0.00002 1.89503 A38 1.89194 0.00000 0.00000 0.00000 -0.00001 1.89194 A39 1.98441 0.00000 -0.00001 0.00001 0.00000 1.98441 A40 2.14170 0.00000 0.00000 0.00000 0.00001 2.14171 A41 2.15701 0.00000 0.00001 -0.00001 0.00000 2.15700 A42 1.92616 0.00000 -0.00001 0.00001 0.00000 1.92615 A43 2.11199 0.00000 0.00002 -0.00003 -0.00001 2.11198 A44 2.24476 0.00000 -0.00001 0.00002 0.00002 2.24478 A45 1.99303 0.00000 0.00001 -0.00001 0.00000 1.99303 A46 2.08161 0.00001 0.00003 0.00003 0.00006 2.08168 A47 2.20848 -0.00001 -0.00003 -0.00003 -0.00006 2.20842 A48 2.11431 -0.00001 -0.00002 -0.00002 -0.00004 2.11427 A49 2.09035 0.00000 0.00000 0.00003 0.00004 2.09038 A50 2.07853 0.00001 0.00002 -0.00002 0.00000 2.07853 A51 2.10683 0.00000 -0.00001 0.00001 0.00001 2.10683 A52 2.09870 0.00000 0.00000 0.00001 0.00000 2.09871 A53 2.07747 0.00000 0.00001 -0.00002 -0.00001 2.07746 A54 2.08923 0.00000 -0.00001 0.00000 -0.00001 2.08923 A55 2.10113 0.00000 0.00001 0.00000 0.00001 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09241 0.00000 -0.00002 -0.00003 -0.00005 2.09237 A58 2.09503 0.00000 0.00001 0.00004 0.00005 2.09507 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00001 0.00000 2.09011 A61 2.09274 0.00000 -0.00002 0.00000 -0.00001 2.09273 A62 2.10033 0.00000 0.00002 -0.00001 0.00001 2.10034 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00001 0.00001 0.00002 2.08350 A65 2.09383 0.00000 0.00000 -0.00001 -0.00002 2.09381 A66 2.09786 0.00001 0.00002 0.00001 0.00003 2.09789 A67 2.14018 0.00000 -0.00002 -0.00002 -0.00003 2.14014 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09344 0.00000 -0.00001 0.00000 -0.00002 2.09342 A70 2.08730 0.00000 0.00001 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00001 0.00001 0.00001 2.10242 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07572 0.00000 -0.00001 0.00000 -0.00001 2.07572 A74 2.13632 0.00000 0.00001 0.00000 0.00001 2.13633 A75 2.06361 0.00000 -0.00001 0.00000 -0.00001 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00001 2.09939 A77 2.12020 0.00000 0.00001 -0.00001 0.00000 2.12020 A78 2.08110 0.00000 0.00001 0.00000 0.00001 2.08110 A79 2.11990 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 -0.00002 -0.00002 2.08490 A82 2.05092 0.00000 0.00000 0.00002 0.00002 2.05094 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14008 0.00000 0.00002 0.00002 0.00004 3.14012 A85 3.14370 0.00001 0.00012 -0.00003 0.00009 3.14379 D1 -0.00062 0.00000 -0.00002 0.00002 0.00000 -0.00062 D2 3.12914 0.00000 -0.00003 0.00018 0.00015 3.12929 D3 0.00839 0.00000 0.00001 -0.00004 -0.00002 0.00836 D4 -3.11025 0.00000 0.00001 -0.00003 -0.00002 -3.11026 D5 1.21045 0.00000 0.00005 0.00002 0.00008 1.21052 D6 -0.90696 0.00000 0.00005 0.00002 0.00007 -0.90689 D7 -3.00551 0.00000 0.00008 0.00002 0.00009 -3.00542 D8 0.00661 0.00000 0.00006 -0.00002 0.00004 0.00665 D9 3.08190 0.00000 0.00000 -0.00007 -0.00007 3.08183 D10 -0.00839 0.00000 -0.00005 0.00003 -0.00003 -0.00842 D11 3.13697 0.00000 0.00001 0.00001 0.00002 3.13700 D12 -3.07603 0.00000 0.00002 0.00008 0.00010 -3.07593 D13 0.06934 0.00000 0.00008 0.00007 0.00015 0.06948 D14 -1.60696 0.00000 -0.00002 0.00000 -0.00002 -1.60698 D15 2.53415 0.00000 -0.00002 -0.00006 -0.00009 2.53406 D16 0.48833 0.00000 0.00000 -0.00007 -0.00007 0.48827 D17 1.45358 0.00000 -0.00009 -0.00006 -0.00015 1.45343 D18 -0.68849 0.00000 -0.00010 -0.00012 -0.00022 -0.68872 D19 -2.73431 0.00000 -0.00007 -0.00013 -0.00020 -2.73452 D20 -0.00295 0.00000 -0.00005 0.00001 -0.00004 -0.00300 D21 3.13170 0.00000 0.00006 0.00003 0.00009 3.13179 D22 -0.00184 0.00000 0.00003 0.00000 0.00003 -0.00181 D23 -3.13638 0.00000 -0.00009 -0.00002 -0.00010 -3.13648 D24 0.00605 0.00000 0.00002 -0.00002 0.00000 0.00605 D25 -3.13950 0.00000 -0.00005 0.00000 -0.00005 -3.13955 D26 -0.00735 0.00000 0.00002 0.00000 0.00002 -0.00733 D27 -3.13699 0.00000 0.00003 -0.00016 -0.00013 -3.13712 D28 0.01422 0.00000 -0.00001 -0.00003 -0.00004 0.01418 D29 -3.13891 0.00000 -0.00004 0.00005 0.00001 -3.13891 D30 0.92551 0.00000 0.00009 -0.00007 0.00002 0.92553 D31 3.05043 0.00000 0.00010 -0.00008 0.00002 3.05045 D32 -1.11686 0.00000 0.00009 -0.00008 0.00001 -1.11685 D33 3.05478 0.00000 0.00007 -0.00004 0.00004 3.05481 D34 -1.10349 0.00000 0.00009 -0.00005 0.00004 -1.10345 D35 1.01241 0.00000 0.00007 -0.00005 0.00002 1.01243 D36 -1.13304 0.00000 0.00009 -0.00002 0.00008 -1.13297 D37 0.99187 0.00000 0.00010 -0.00003 0.00008 0.99195 D38 3.10777 0.00000 0.00009 -0.00003 0.00006 3.10784 D39 -1.02879 0.00000 -0.00006 0.00001 -0.00004 -1.02883 D40 1.10305 0.00000 -0.00006 0.00002 -0.00004 1.10302 D41 -3.11757 0.00000 -0.00005 0.00003 -0.00002 -3.11759 D42 3.13700 0.00000 -0.00006 0.00005 -0.00001 3.13699 D43 -1.01435 0.00000 -0.00006 0.00006 0.00000 -1.01435 D44 1.04822 0.00000 -0.00005 0.00007 0.00001 1.04823 D45 1.03331 0.00000 -0.00008 0.00005 -0.00003 1.03328 D46 -3.11803 0.00000 -0.00008 0.00006 -0.00002 -3.11806 D47 -1.05547 0.00000 -0.00007 0.00006 -0.00001 -1.05548 D48 -0.03577 0.00000 0.00009 0.00009 0.00019 -0.03558 D49 -3.14110 0.00000 0.00004 0.00012 0.00016 -3.14094 D50 2.03788 0.00000 0.00009 0.00006 0.00015 2.03803 D51 -1.06745 0.00000 0.00004 0.00009 0.00013 -1.06732 D52 -2.13571 0.00000 0.00010 0.00008 0.00017 -2.13553 D53 1.04215 0.00000 0.00004 0.00011 0.00015 1.04229 D54 1.00226 0.00000 -0.00006 0.00009 0.00003 1.00229 D55 3.10032 0.00000 -0.00007 0.00009 0.00003 3.10034 D56 -1.08977 0.00000 -0.00004 0.00009 0.00005 -1.08972 D57 -1.13633 0.00000 -0.00009 0.00009 -0.00001 -1.13633 D58 0.96173 0.00000 -0.00010 0.00009 -0.00001 0.96173 D59 3.05483 0.00000 -0.00007 0.00009 0.00001 3.05484 D60 3.07984 0.00000 -0.00008 0.00006 -0.00001 3.07983 D61 -1.10528 0.00000 -0.00008 0.00007 -0.00001 -1.10530 D62 0.98781 0.00000 -0.00006 0.00006 0.00001 0.98782 D63 2.36316 0.00000 0.00015 -0.00007 0.00008 2.36324 D64 -0.79143 0.00000 0.00014 0.00011 0.00024 -0.79119 D65 -1.77259 0.00000 0.00015 -0.00007 0.00008 -1.77251 D66 1.35600 0.00000 0.00014 0.00010 0.00024 1.35624 D67 0.30330 0.00000 0.00015 -0.00006 0.00009 0.30339 D68 -2.85130 0.00000 0.00013 0.00011 0.00025 -2.85105 D69 -0.01440 0.00000 0.00000 0.00004 0.00004 -0.01436 D70 3.13973 0.00000 0.00003 -0.00004 -0.00001 3.13972 D71 3.10201 0.00000 0.00000 0.00003 0.00003 3.10204 D72 -0.02705 0.00000 0.00004 -0.00005 -0.00001 -0.02706 D73 2.82936 0.00000 0.00007 0.00015 0.00022 2.82958 D74 -0.31144 0.00000 -0.00001 0.00015 0.00014 -0.31130 D75 -0.32533 0.00000 0.00003 0.00024 0.00027 -0.32506 D76 2.81705 0.00000 -0.00005 0.00024 0.00019 2.81724 D77 3.12950 0.00000 -0.00006 -0.00001 -0.00007 3.12942 D78 -0.03276 0.00000 -0.00002 -0.00002 -0.00005 -0.03281 D79 -0.01288 0.00000 0.00002 -0.00001 0.00000 -0.01288 D80 3.10805 0.00000 0.00005 -0.00002 0.00003 3.10808 D81 -3.13311 0.00000 0.00009 0.00001 0.00010 -3.13301 D82 0.00336 0.00000 0.00003 0.00000 0.00003 0.00339 D83 0.00925 0.00000 0.00002 0.00001 0.00003 0.00928 D84 -3.13746 0.00000 -0.00005 0.00001 -0.00004 -3.13751 D85 0.00731 0.00000 -0.00003 0.00000 -0.00003 0.00728 D86 3.13865 0.00000 0.00004 -0.00002 0.00002 3.13867 D87 -3.11387 0.00000 -0.00006 0.00001 -0.00005 -3.11392 D88 0.01747 0.00000 0.00001 -0.00001 0.00000 0.01747 D89 3.14001 0.00000 0.00009 0.00004 0.00014 3.14015 D90 0.00201 0.00000 0.00001 0.00001 0.00002 0.00203 D91 0.00862 0.00000 0.00003 0.00006 0.00009 0.00871 D92 -3.12938 0.00000 -0.00006 0.00003 -0.00003 -3.12941 D93 3.13960 0.00000 -0.00006 -0.00004 -0.00011 3.13950 D94 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D95 -0.00558 0.00000 0.00002 -0.00001 0.00001 -0.00557 D96 3.13819 0.00000 0.00008 -0.00002 0.00006 3.13825 D97 -0.00012 0.00000 -0.00003 0.00000 -0.00003 -0.00016 D98 -3.13656 0.00000 0.00003 0.00001 0.00004 -3.13652 D99 3.13928 0.00000 -0.00010 0.00001 -0.00009 3.13919 D100 0.00284 0.00000 -0.00003 0.00001 -0.00002 0.00283 D101 -3.10661 0.00000 -0.00002 0.00006 0.00004 -3.10657 D102 0.02496 0.00000 -0.00004 0.00005 0.00001 0.02496 D103 0.00066 0.00000 0.00003 0.00003 0.00006 0.00072 D104 3.13223 0.00000 0.00002 0.00002 0.00003 3.13226 D105 -0.02617 0.00000 -0.00002 -0.00004 -0.00007 -0.02623 D106 3.10461 0.00000 -0.00001 -0.00007 -0.00009 3.10452 D107 -3.13254 0.00000 -0.00008 -0.00001 -0.00009 -3.13263 D108 -0.00177 0.00000 -0.00007 -0.00004 -0.00011 -0.00188 D109 3.14065 0.00000 0.00002 -0.00003 -0.00001 3.14064 D110 0.00092 0.00000 0.00002 0.00000 0.00002 0.00094 D111 0.00917 0.00000 0.00004 -0.00002 0.00002 0.00919 D112 -3.13056 0.00000 0.00003 0.00002 0.00005 -3.13051 D113 -3.14115 0.00000 -0.00004 0.00001 -0.00003 -3.14118 D114 -0.00102 0.00000 -0.00007 0.00001 -0.00006 -0.00108 D115 -0.00143 0.00000 -0.00003 -0.00002 -0.00006 -0.00148 D116 3.13871 0.00000 -0.00006 -0.00003 -0.00008 3.13862 D117 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D118 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D119 -3.13978 0.00000 0.00002 0.00002 0.00004 -3.13974 D120 0.00121 0.00000 0.00003 0.00000 0.00003 0.00123 D121 3.13225 0.00000 0.00006 -0.00001 0.00005 3.13230 D122 0.00128 0.00000 0.00005 0.00002 0.00007 0.00135 D123 -0.00875 0.00000 0.00006 0.00001 0.00007 -0.00868 D124 -3.13972 0.00000 0.00005 0.00004 0.00009 -3.13964 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001121 0.000006 NO RMS Displacement 0.000300 0.000004 NO Predicted change in Energy=-7.971456D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988544 7.924976 6.666610 2 9 0 -2.032083 10.800292 2.837611 3 9 0 2.387364 9.510304 -0.021686 4 8 0 1.075873 8.398540 4.442443 5 7 0 1.120420 11.153541 5.093056 6 7 0 2.125837 10.890470 5.957634 7 7 0 2.740021 12.499238 4.489895 8 7 0 -0.505181 7.357657 6.483304 9 7 0 3.779285 4.285326 11.995005 10 6 0 3.068534 11.721990 5.555748 11 6 0 1.508450 12.107517 4.226144 12 6 0 -0.107235 10.392475 5.135215 13 6 0 -0.066104 9.167888 4.179856 14 6 0 -1.360547 8.308789 4.362777 15 6 0 -1.357724 7.090856 3.427872 16 6 0 -1.491172 7.852865 5.792353 17 6 0 -2.205337 7.240667 8.035270 18 6 0 -0.886363 7.012449 7.763276 19 6 0 2.993011 4.750450 11.281182 20 6 0 0.113127 6.438101 8.683143 21 6 0 -0.104100 6.415792 10.065618 22 6 0 0.834556 5.861039 10.920580 23 6 0 2.016665 5.324807 10.398385 24 6 0 2.249346 5.351625 9.019558 25 6 0 1.301818 5.905192 8.172621 26 6 0 0.048513 9.657465 2.738853 27 6 0 1.174372 9.344534 1.979680 28 6 0 1.292012 9.826514 0.685933 29 6 0 0.322203 10.623102 0.099470 30 6 0 -0.806578 10.942259 0.845868 31 6 0 -0.922058 10.458373 2.137458 32 1 0 4.026344 11.774456 6.053049 33 1 0 0.868962 12.478409 3.437945 34 1 0 0.945525 7.984616 5.312382 35 1 0 -2.220496 8.939391 4.124905 36 1 0 -2.753177 7.027972 8.940974 37 1 0 -1.004791 6.851693 10.484292 38 1 0 0.662109 5.849009 11.990688 39 1 0 3.167572 4.938168 8.618278 40 1 0 1.476452 5.923524 7.103351 41 1 0 1.955867 8.733103 2.410204 42 1 0 0.450710 10.983477 -0.913883 43 1 0 -1.597051 11.561582 0.438988 44 1 0 -0.943477 11.045999 4.882837 45 1 0 -0.223629 10.055317 6.165838 46 1 0 -0.469942 6.481998 3.609870 47 1 0 -2.246680 6.478224 3.595975 48 1 0 -1.352043 7.410979 2.383536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882980 0.000000 3 F 8.726223 5.419517 0.000000 4 O 4.657324 4.243028 4.783772 0.000000 5 N 5.457407 3.892312 5.519598 2.831133 0.000000 6 N 5.954300 5.199132 6.142110 3.099668 1.351874 7 N 7.647118 5.328174 5.423325 4.425761 2.190391 8 N 2.553926 5.241587 7.437446 2.783574 4.357075 9 N 9.351061 12.652060 13.177204 9.014885 10.093505 10 C 7.234606 5.852699 6.038486 4.031806 2.081434 11 C 6.608516 4.021472 5.055893 3.740376 1.346170 12 C 4.090924 3.024952 5.796109 2.419804 1.445039 13 C 4.033538 2.886423 4.877470 1.401771 2.486884 14 C 2.846987 2.997444 5.891858 2.439374 3.844621 15 C 3.720854 3.816160 5.637275 2.943092 5.041770 16 C 1.735411 4.208373 7.182840 2.951227 4.266602 17 C 1.718989 6.302111 9.547706 5.001542 5.918434 18 C 2.540580 6.318433 8.806940 4.098726 5.320329 19 C 8.194564 11.538892 12.279163 7.984506 9.099400 20 C 3.987175 7.602688 9.507083 4.770088 6.011550 21 C 4.706475 8.670931 10.841453 6.078135 6.976539 22 C 6.080475 9.896879 11.638794 6.961566 7.877330 23 C 6.763071 10.175391 11.235376 6.768026 7.932460 24 C 6.292375 9.286284 9.952776 5.622341 7.096064 25 C 4.975420 7.971149 9.017866 4.492445 6.087839 26 C 5.258565 2.375855 3.621113 2.354268 2.988227 27 C 6.427467 3.624449 2.346124 2.640039 3.601184 28 C 7.596546 4.077692 1.341831 4.024573 4.605777 29 C 7.833790 3.615450 2.349019 4.937419 5.084724 30 C 6.909849 2.342874 3.606163 4.790561 4.668679 31 C 5.585847 1.356200 4.063621 3.680706 3.659308 32 H 8.025185 6.927667 6.686931 4.764046 3.122742 33 H 6.785159 3.404782 4.804606 4.206799 2.134924 34 H 4.161056 4.787344 5.732269 0.972172 3.181317 35 H 2.842393 2.270589 6.225154 3.355503 4.123287 36 H 2.456164 7.211200 10.626213 6.064393 6.843358 37 H 4.434175 8.667092 11.355637 6.574636 7.217191 38 H 6.781055 10.749543 12.675911 7.977927 8.713520 39 H 7.115321 9.737403 9.806229 5.812657 7.432959 40 H 4.912509 7.368122 8.028755 3.656037 5.614368 41 H 6.573983 4.512171 2.589271 2.239713 3.708664 42 H 8.868302 4.502392 2.591695 5.980213 6.046548 43 H 7.344687 2.553862 4.505056 5.759948 5.404765 44 H 4.135811 2.329889 6.124313 3.358685 2.077360 45 H 3.526171 3.860387 6.737935 2.720975 2.040447 46 H 4.215353 4.656643 5.524766 2.599203 5.152903 47 H 3.474515 4.393340 6.614783 3.929819 5.952915 48 H 4.613790 3.486557 4.916851 3.333040 5.240357 6 7 8 9 10 6 N 0.000000 7 N 2.262657 0.000000 8 N 4.436141 6.398505 0.000000 9 N 9.100091 11.174753 7.627236 0.000000 10 C 1.319703 1.359440 5.716572 9.862716 0.000000 11 C 2.204637 1.319006 5.631221 11.256045 2.085746 12 C 2.431251 3.600244 3.344521 9.972914 3.468424 13 C 3.306416 4.366733 2.962363 9.985138 4.271120 14 C 4.622068 5.864356 2.476477 10.042760 5.717506 15 C 5.742121 6.868042 3.183343 10.375723 6.750335 16 C 4.726215 6.417801 1.301852 8.886953 5.984733 17 C 6.032967 8.042314 2.304954 7.760750 7.351462 18 C 5.231896 7.346464 1.379419 6.863891 6.534077 19 C 8.172637 10.306760 6.484945 1.159358 9.021567 20 C 5.594907 7.824403 2.463165 5.389210 6.814287 21 C 6.470772 8.728461 3.725715 4.831366 7.652468 22 C 7.182856 9.436641 4.870747 3.508374 8.253655 23 C 7.121011 9.322337 5.081343 2.595486 8.092065 24 C 6.330042 8.476260 4.247843 3.511551 7.297300 25 C 5.517079 7.688455 2.868570 4.834504 6.618492 26 C 4.024441 4.287895 4.429063 11.333794 4.617108 27 C 4.372564 4.324881 5.201077 11.519023 4.693443 28 C 5.442251 4.869324 6.552455 12.836916 5.519416 29 C 6.135362 5.351781 7.218104 13.914833 6.206517 30 C 5.893377 5.318034 6.687368 13.771280 6.148776 31 C 4.906130 4.807277 5.354867 12.545133 5.404281 32 H 2.098205 2.150206 6.342551 9.563208 1.080491 33 H 3.232664 2.146601 6.114293 12.199175 3.145692 34 H 3.202104 4.927323 1.966897 8.146925 4.305155 35 H 5.104528 6.116573 3.317564 10.936003 6.145242 36 H 6.901013 8.939915 3.346986 7.715067 8.208890 37 H 6.826652 9.047164 4.063683 5.635235 8.037556 38 H 7.997285 10.237439 5.828367 3.487393 9.038321 39 H 6.602586 8.625319 4.888882 3.493234 7.443731 40 H 5.138572 7.187961 2.523503 5.649337 6.209026 41 H 4.155403 4.373075 4.953660 10.722685 4.479500 42 H 7.073361 6.061295 8.293290 14.919250 7.018157 43 H 6.690720 6.008264 7.443044 14.676185 6.926373 44 H 3.255774 3.979254 4.044436 10.890092 4.123833 45 H 2.502162 4.191033 2.730828 9.126626 3.740099 46 H 5.628915 6.876444 3.004104 9.653589 6.615494 47 H 6.645618 7.868856 3.484664 10.567154 7.719410 48 H 6.080845 6.860913 4.186659 11.334927 6.941848 11 12 13 14 15 11 C 0.000000 12 C 2.525514 0.000000 13 C 3.335083 1.553709 0.000000 14 C 4.762367 2.551312 1.564318 0.000000 15 C 5.832588 3.921661 2.558872 1.535388 0.000000 16 C 5.436249 2.965928 2.521953 1.506193 2.487817 17 C 7.210262 4.769302 4.811934 3.916856 4.687111 18 C 6.648771 4.351818 4.261413 3.669979 4.361657 19 C 10.300675 8.900386 8.905098 8.915132 9.277978 20 C 7.345341 5.317276 5.269103 4.933229 5.496123 21 C 8.312371 6.334263 6.497513 6.138770 6.788738 22 C 9.180855 7.408868 7.561996 7.335853 7.903114 23 C 9.184770 7.608756 7.601138 7.532481 7.943141 24 C 8.316719 6.786145 6.583911 6.592553 6.877706 25 C 7.354332 5.598836 5.334657 5.232626 5.567010 26 C 3.216552 2.511383 1.526209 2.538011 3.006614 27 C 3.576630 3.563439 2.531948 3.630114 3.686168 28 C 4.216979 4.698331 3.806017 4.781081 4.692884 29 C 4.543138 5.059281 4.349481 5.134537 5.135871 30 C 4.259513 4.380621 3.848658 4.428396 4.669455 31 C 3.604116 3.107221 2.563084 3.124904 3.632512 32 H 3.128626 4.454073 5.201075 6.624685 7.603674 33 H 1.080632 2.860910 3.519138 4.817857 5.829576 34 H 4.300594 2.633909 1.925134 2.514916 3.107272 35 H 4.894110 2.756456 2.167172 1.092591 2.155763 36 H 8.135900 5.727538 5.870932 4.953766 5.687314 37 H 8.550116 6.477296 6.781726 6.302590 7.069287 38 H 10.008664 8.260295 8.517883 8.265995 8.885028 39 H 8.569894 7.252969 6.931579 7.069246 7.214755 40 H 6.820639 5.133532 4.631652 4.609642 4.785851 41 H 3.858042 3.799419 2.721961 3.871844 3.835689 42 H 5.366764 6.103456 5.432278 6.186901 6.105224 43 H 4.927954 5.063685 4.697623 5.102226 5.383130 44 H 2.751366 1.090912 2.188896 2.817220 4.234582 45 H 3.312708 1.090600 2.180932 2.755716 4.191737 46 H 5.995022 4.213082 2.775243 2.167305 1.091782 47 H 6.796106 4.718881 3.511427 2.173519 1.092620 48 H 5.799577 4.243890 2.822612 2.173369 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432179 0.000000 18 C 2.226349 1.365927 0.000000 19 C 7.736932 6.615130 5.704546 0.000000 20 C 3.596109 2.537543 1.474792 4.229859 0.000000 21 C 4.716985 3.036104 2.503740 3.720625 1.399615 22 C 5.972863 4.412406 3.775695 2.454052 2.420658 23 C 6.317557 5.203857 4.268431 1.436130 2.793731 24 C 5.537375 4.937763 3.764206 2.455482 2.420132 25 C 4.154503 3.755329 2.486306 3.722461 1.399147 26 C 3.866661 6.242819 5.754557 10.282035 6.760404 27 C 4.885353 7.246989 6.567741 10.532378 7.383089 28 C 6.141411 8.539954 7.921683 11.870936 8.765071 29 C 6.585701 8.989229 8.557533 12.909374 9.551826 30 C 5.872030 8.206449 7.956149 12.714997 9.086042 31 C 4.524469 6.839929 6.597385 11.468035 7.751141 32 H 6.774202 7.957279 7.052395 8.816905 7.120909 33 H 5.701677 7.617129 7.187933 11.213800 8.035466 34 H 2.487010 4.230308 3.210576 7.090741 3.800871 35 H 2.119631 4.263431 4.327904 9.794906 5.699103 36 H 3.490977 1.079661 2.207308 6.609263 2.937707 37 H 4.822158 2.755053 2.728332 4.586139 2.159846 38 H 6.860861 5.079792 4.649986 2.672702 3.404154 39 H 6.179418 5.874483 4.633364 2.675214 3.403475 40 H 3.774634 4.019814 2.684055 4.596773 2.149229 41 H 4.908749 7.154324 6.300341 9.779133 6.929104 42 H 7.651486 10.057363 9.635866 13.929592 10.624373 43 H 6.513394 8.760355 8.651293 13.601961 9.856006 44 H 3.365011 5.100066 4.956785 9.801464 6.065596 45 H 2.568453 3.917167 3.500010 8.040841 4.419782 46 H 2.772258 4.813662 4.207798 8.592981 5.106858 47 H 2.698982 4.504483 4.416135 9.460548 5.607992 48 H 3.440153 5.718323 5.414544 10.253098 6.540509 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408033 1.399147 0.000000 24 C 2.786647 2.423843 1.398579 0.000000 25 C 2.412625 2.787752 2.408709 1.386199 0.000000 26 C 8.013315 9.053804 9.017426 7.926612 6.721321 27 C 8.694505 9.601557 9.367083 8.164482 7.085042 28 C 10.077730 10.985547 10.729502 9.507388 8.451470 29 C 10.826232 11.833688 11.705161 10.538990 9.401812 30 C 10.294958 11.402277 11.435779 10.363545 9.137761 31 C 8.936847 10.067989 10.160340 9.137832 7.880372 32 H 7.866165 8.297522 8.032355 7.294563 6.809103 33 H 9.034834 9.989024 10.046839 9.157014 8.112441 34 H 5.114311 5.997814 5.838609 4.730301 3.554140 35 H 6.792625 8.061686 8.388999 7.537186 6.164175 36 H 2.942312 4.260563 5.270314 5.276509 4.277147 37 H 1.084685 2.134230 3.386436 3.871053 3.400020 38 H 2.148071 1.083981 2.155235 3.405044 3.871695 39 H 3.870659 3.405180 2.154730 1.084026 2.148205 40 H 3.393449 3.871326 3.392277 2.143894 1.083591 41 H 8.259465 9.051662 8.685114 7.429945 6.452155 42 H 11.904663 12.901210 12.745202 11.559675 10.444037 43 H 11.017262 12.176726 12.294140 11.268740 10.010357 44 H 7.000328 8.154726 8.480315 7.728679 6.503224 45 H 5.335608 6.428008 6.731351 6.031918 4.855687 46 H 6.466445 7.452099 7.321628 6.159302 4.928543 47 H 6.815484 7.970242 8.110441 7.134334 5.819440 48 H 7.846155 8.947885 8.940812 7.826093 6.543996 26 27 28 29 30 26 C 0.000000 27 C 1.393495 0.000000 28 C 2.406107 1.385614 0.000000 29 C 2.823775 2.428193 1.385288 0.000000 30 C 2.442390 2.786112 2.382131 1.390366 0.000000 31 C 1.394682 2.379191 2.721815 2.393473 1.384083 32 H 5.593629 5.534492 6.330638 7.105729 7.152931 33 H 3.019866 3.470012 3.845138 3.858305 3.447615 34 H 3.197828 3.606750 4.991660 5.875763 5.636245 35 H 2.754119 4.036244 4.995121 5.050181 4.094231 36 H 7.295889 8.321761 9.609427 10.027717 9.200088 37 H 8.305036 9.126414 10.494413 11.127846 10.472403 38 H 10.023836 10.616091 12.000617 12.818290 12.341201 39 H 8.158917 8.213397 9.504512 10.629426 10.594967 40 H 5.918629 6.168190 7.513362 8.513089 8.340025 41 H 2.144867 1.081634 2.146943 3.403006 3.867638 42 H 3.906731 3.403311 2.146104 1.083175 2.163145 43 H 3.409240 3.869085 3.379072 2.163227 1.083494 44 H 2.740208 3.976002 4.909028 4.966023 4.040622 45 H 3.460719 4.470295 5.690244 6.117281 5.424811 46 H 3.333325 3.681766 4.779087 5.486268 5.258037 47 H 4.013744 4.746761 5.674657 6.000393 5.437333 48 H 2.671050 3.206947 3.963293 4.282265 3.889973 31 32 33 34 35 31 C 0.000000 32 H 6.445976 0.000000 33 H 2.996592 4.159733 0.000000 34 H 4.437058 4.939931 4.869656 0.000000 35 H 2.818368 7.125892 4.747769 3.513600 0.000000 36 H 7.836356 8.765336 8.550467 5.268989 5.208818 37 H 9.093109 8.317561 9.209880 5.642331 6.802810 38 H 10.992814 9.037951 10.823176 7.017187 8.929188 39 H 9.444510 7.352056 9.432640 5.014707 8.076600 40 H 7.139874 6.468268 7.534638 2.781646 5.624413 41 H 3.366511 5.177550 4.032980 3.162856 4.519376 42 H 3.386873 7.870765 4.620407 6.928519 6.058302 43 H 2.134827 7.948934 3.989427 6.558151 4.566241 44 H 2.807645 5.157437 2.724783 3.622831 2.577409 45 H 4.108297 4.585894 3.808744 2.526482 3.065644 46 H 4.264266 7.361781 6.146476 2.675809 3.060798 47 H 4.441113 8.569604 6.762723 3.924976 2.517498 48 H 3.087403 7.837876 5.632361 3.766433 2.474394 36 37 38 39 40 36 H 0.000000 37 H 2.338752 0.000000 38 H 4.728095 2.460316 0.000000 39 H 6.287025 4.955017 4.298852 0.000000 40 H 4.741985 4.295209 4.955277 2.475039 0.000000 41 H 8.230037 8.803186 10.088482 7.376309 5.490829 42 H 11.091849 12.211000 13.890118 11.609874 9.535791 43 H 9.704329 11.110444 13.083541 11.553009 9.254613 44 H 5.990662 6.998018 8.950316 8.255898 6.084940 45 H 4.823361 5.433458 7.239229 6.610591 4.565186 46 H 5.825111 6.905101 8.480585 6.379582 4.037915 47 H 5.397015 7.009328 8.906636 7.543833 5.145006 48 H 6.716388 8.127462 9.939513 8.087875 5.699962 41 42 43 44 45 41 H 0.000000 42 H 4.287101 0.000000 43 H 4.950678 2.521466 0.000000 44 H 4.457533 5.962351 4.521148 0.000000 45 H 4.539079 7.172075 6.078810 1.773619 0.000000 46 H 3.520116 6.447887 6.093196 4.761805 4.400256 47 H 4.914461 6.921852 6.019063 4.921273 4.846909 48 H 3.562442 5.185136 4.590076 4.430215 4.750963 46 47 48 46 H 0.000000 47 H 1.776796 0.000000 48 H 1.773416 1.772122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329383 0.0729450 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6052568115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5628069121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000020 -0.000132 0.000142 Rot= 1.000000 0.000004 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3641. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3666 3558. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3641. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3672 3474. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 6 cycles NFock= 6 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 0.000004692 0.000000274 0.000000805 2 9 -0.000002235 0.000002556 -0.000002599 3 9 -0.000000300 -0.000000248 -0.000001207 4 8 -0.000005397 0.000001654 -0.000009974 5 7 0.000001286 -0.000007207 0.000007259 6 7 -0.000007118 0.000002187 -0.000011963 7 7 0.000002691 0.000009730 -0.000005591 8 7 0.000000696 -0.000003937 0.000001419 9 7 0.000003251 -0.000005559 0.000003883 10 6 0.000000157 -0.000007465 0.000008264 11 6 -0.000006806 -0.000010572 0.000002815 12 6 0.000006615 0.000003612 0.000005011 13 6 0.000004172 0.000004635 0.000004166 14 6 -0.000000691 -0.000003044 0.000001377 15 6 0.000002996 -0.000000178 -0.000001569 16 6 0.000001756 0.000010691 -0.000005868 17 6 -0.000000284 -0.000004236 -0.000002086 18 6 -0.000003341 0.000002228 0.000009959 19 6 -0.000001845 0.000005016 -0.000012777 20 6 0.000000256 -0.000002450 0.000002002 21 6 0.000000992 0.000001034 -0.000003960 22 6 -0.000004788 0.000002615 -0.000003140 23 6 0.000001413 -0.000005386 0.000001372 24 6 -0.000001715 0.000000799 -0.000005935 25 6 0.000000924 -0.000003010 0.000007250 26 6 0.000007466 -0.000001663 -0.000002280 27 6 -0.000003472 0.000001489 0.000003826 28 6 0.000000031 0.000002808 0.000002067 29 6 -0.000002247 0.000001393 0.000000984 30 6 0.000000019 0.000001985 -0.000001427 31 6 0.000001777 0.000001076 0.000003203 32 1 0.000002350 0.000001153 0.000001598 33 1 0.000001170 -0.000000145 0.000000933 34 1 0.000002643 -0.000002441 0.000003519 35 1 0.000000069 -0.000001254 0.000002538 36 1 0.000002519 -0.000001601 -0.000001342 37 1 -0.000000721 -0.000001130 -0.000001062 38 1 -0.000000877 -0.000002403 -0.000000763 39 1 -0.000003156 -0.000000662 0.000000494 40 1 -0.000000863 0.000000163 -0.000002156 41 1 0.000000343 0.000000818 0.000000226 42 1 0.000000217 0.000000698 0.000000678 43 1 0.000000768 0.000000219 0.000000714 44 1 -0.000000135 -0.000002591 -0.000000260 45 1 -0.000000566 0.000004620 -0.000001134 46 1 -0.000001726 0.000002644 0.000000208 47 1 -0.000002285 -0.000000408 0.000000650 48 1 -0.000000697 0.000001494 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012777 RMS 0.000003807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013683 RMS 0.000002918 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= -1.36D-09 DEPred=-7.97D-09 R= 1.70D-01 Trust test= 1.70D-01 RLast= 1.03D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00087 0.00112 0.00322 0.00358 Eigenvalues --- 0.00412 0.00529 0.00654 0.00778 0.01023 Eigenvalues --- 0.01109 0.01372 0.01583 0.01716 0.01761 Eigenvalues --- 0.01792 0.01895 0.01972 0.02002 0.02077 Eigenvalues --- 0.02100 0.02137 0.02160 0.02196 0.02250 Eigenvalues --- 0.02308 0.02375 0.02399 0.02515 0.02581 Eigenvalues --- 0.02802 0.02972 0.03050 0.03784 0.03935 Eigenvalues --- 0.04083 0.04361 0.04657 0.04831 0.04948 Eigenvalues --- 0.05282 0.05538 0.05613 0.06020 0.06277 Eigenvalues --- 0.06999 0.07244 0.07786 0.08582 0.10116 Eigenvalues --- 0.10689 0.11735 0.11907 0.12937 0.13195 Eigenvalues --- 0.13714 0.14439 0.14663 0.14943 0.15154 Eigenvalues --- 0.15383 0.15514 0.15678 0.15757 0.15930 Eigenvalues --- 0.16002 0.16338 0.16823 0.18380 0.18674 Eigenvalues --- 0.19038 0.20065 0.20730 0.21261 0.21565 Eigenvalues --- 0.21880 0.22364 0.22526 0.22725 0.23342 Eigenvalues --- 0.23610 0.23992 0.24470 0.24914 0.25595 Eigenvalues --- 0.25985 0.27588 0.28094 0.28827 0.29522 Eigenvalues --- 0.29945 0.30538 0.31338 0.31802 0.32519 Eigenvalues --- 0.33114 0.33251 0.33883 0.34405 0.34498 Eigenvalues --- 0.34709 0.35217 0.35257 0.35420 0.35563 Eigenvalues --- 0.35588 0.35718 0.35747 0.36196 0.36531 Eigenvalues --- 0.36738 0.37221 0.37767 0.38257 0.40445 Eigenvalues --- 0.40671 0.41150 0.41874 0.42291 0.42977 Eigenvalues --- 0.43328 0.45481 0.45804 0.46282 0.46691 Eigenvalues --- 0.47218 0.47833 0.48183 0.48314 0.49660 Eigenvalues --- 0.50300 0.51640 0.53825 0.55081 0.56979 Eigenvalues --- 0.59353 0.61738 1.25377 Eigenvalue 1 is 5.82D-09 Eigenvector: D73 D74 D65 D39 D66 1 0.24490 0.22615 -0.22326 0.22085 -0.20951 D75 D41 D42 D76 D67 1 0.19930 0.18970 0.18171 0.18055 -0.17789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 188 187 186 185 184 RFO step: Lambda=-4.17791324D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00582 0.00018 0.05153 0.40394 0.53853 Iteration 1 RMS(Cart)= 0.00030067 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 3.27945 0.00000 0.00000 -0.00001 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64896 0.00000 -0.00001 -0.00001 -0.00002 2.64895 R6 1.83714 0.00000 0.00001 0.00000 0.00000 1.83714 R7 2.55467 -0.00001 -0.00003 -0.00001 -0.00004 2.55464 R8 2.54389 -0.00001 -0.00001 0.00000 -0.00001 2.54388 R9 2.73073 -0.00001 -0.00003 0.00000 -0.00004 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56897 0.00001 0.00002 0.00000 0.00002 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00001 0.00001 2.46015 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19087 0.00001 0.00001 0.00000 0.00001 2.19088 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93609 0.00000 -0.00002 0.00001 -0.00001 2.93608 R19 2.06152 0.00000 0.00000 -0.00001 0.00000 2.06152 R20 2.06093 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95613 0.00000 -0.00001 -0.00001 -0.00001 2.95612 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84629 0.00000 -0.00002 -0.00001 -0.00002 2.84627 R25 2.06470 0.00000 0.00000 0.00000 -0.00001 2.06469 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06475 0.00000 0.00001 0.00000 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58123 -0.00001 -0.00001 0.00000 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 -0.00001 2.04026 R31 2.78695 -0.00001 -0.00002 0.00001 -0.00001 2.78694 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64489 -0.00001 -0.00002 0.00001 -0.00001 2.64488 R34 2.64400 -0.00001 -0.00001 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00001 0.00001 0.00000 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61954 -0.00001 -0.00003 0.00001 -0.00002 2.61952 R41 2.04851 0.00000 -0.00001 0.00000 -0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00001 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 -0.00001 0.00000 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00001 0.00000 0.00001 1.56224 A2 1.86719 0.00001 0.00004 0.00001 0.00005 1.86724 A3 1.91281 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10678 0.00000 0.00003 0.00001 0.00003 2.10682 A5 2.26128 -0.00001 -0.00003 -0.00001 -0.00003 2.26124 A6 1.78635 0.00000 0.00001 0.00001 0.00001 1.78636 A7 1.78505 -0.00001 -0.00001 0.00000 -0.00001 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01129 0.00000 -0.00001 -0.00001 -0.00001 2.01128 A10 2.12193 0.00000 0.00001 0.00000 0.00002 2.12195 A11 2.14994 0.00000 -0.00001 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00001 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20989 0.00000 -0.00001 0.00001 0.00000 2.20989 A15 1.95485 -0.00001 0.00000 -0.00001 -0.00001 1.95484 A16 1.90601 0.00000 0.00001 0.00000 0.00000 1.90602 A17 1.85570 0.00000 0.00002 0.00000 0.00002 1.85572 A18 1.92859 0.00000 -0.00005 0.00000 -0.00005 1.92853 A19 1.91797 0.00001 0.00005 0.00000 0.00005 1.91801 A20 1.89865 0.00000 -0.00002 0.00001 -0.00001 1.89864 A21 1.91661 0.00000 0.00005 0.00000 0.00005 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86684 -0.00001 -0.00004 0.00000 -0.00004 1.86680 A24 1.91670 0.00000 -0.00002 0.00000 -0.00002 1.91668 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92700 0.00000 0.00002 0.00000 0.00001 1.92701 A27 1.94219 0.00000 0.00000 -0.00001 -0.00001 1.94218 A28 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A29 1.88479 0.00000 0.00002 0.00001 0.00003 1.88482 A30 1.91556 0.00000 -0.00001 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00001 0.00001 1.90362 A32 1.88924 0.00000 -0.00002 0.00000 -0.00001 1.88922 A33 1.92023 0.00000 -0.00002 0.00000 -0.00002 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 -0.00001 1.92803 A36 1.89995 0.00000 0.00001 0.00000 0.00001 1.89996 A37 1.89503 0.00000 0.00001 0.00000 0.00002 1.89505 A38 1.89194 0.00000 0.00000 0.00000 0.00001 1.89195 A39 1.98441 0.00000 -0.00001 0.00000 -0.00001 1.98440 A40 2.14171 0.00000 -0.00001 0.00000 -0.00001 2.14170 A41 2.15700 0.00000 0.00002 0.00000 0.00001 2.15702 A42 1.92615 0.00000 -0.00001 0.00000 0.00000 1.92615 A43 2.11198 0.00000 0.00003 0.00000 0.00003 2.11200 A44 2.24478 0.00000 -0.00002 0.00000 -0.00002 2.24476 A45 1.99303 0.00000 0.00001 0.00000 0.00000 1.99303 A46 2.08168 -0.00001 -0.00003 0.00000 -0.00003 2.08164 A47 2.20842 0.00001 0.00003 0.00000 0.00003 2.20845 A48 2.11427 0.00000 0.00001 0.00000 0.00001 2.11428 A49 2.09038 -0.00001 -0.00003 0.00000 -0.00003 2.09035 A50 2.07853 0.00000 0.00002 0.00000 0.00002 2.07855 A51 2.10683 0.00000 -0.00002 0.00000 -0.00001 2.10682 A52 2.09871 0.00000 0.00000 0.00000 -0.00001 2.09870 A53 2.07746 0.00000 0.00002 0.00000 0.00002 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09237 0.00001 0.00003 0.00000 0.00003 2.09240 A58 2.09507 -0.00001 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-0.03558 0.00000 -0.00011 -0.00001 -0.00012 -0.03570 D49 -3.14094 0.00000 -0.00013 -0.00001 -0.00013 -3.14107 D50 2.03803 0.00000 -0.00007 -0.00001 -0.00008 2.03795 D51 -1.06732 0.00000 -0.00009 -0.00001 -0.00010 -1.06742 D52 -2.13553 0.00000 -0.00009 -0.00001 -0.00010 -2.13563 D53 1.04229 0.00000 -0.00011 0.00000 -0.00011 1.04218 D54 1.00229 0.00000 -0.00010 -0.00001 -0.00011 1.00218 D55 3.10034 0.00000 -0.00010 -0.00001 -0.00011 3.10023 D56 -1.08972 0.00000 -0.00010 -0.00001 -0.00011 -1.08984 D57 -1.13633 0.00000 -0.00010 0.00001 -0.00009 -1.13642 D58 0.96173 0.00000 -0.00010 0.00001 -0.00009 0.96163 D59 3.05484 0.00000 -0.00010 0.00001 -0.00009 3.05475 D60 3.07983 0.00000 -0.00007 0.00000 -0.00007 3.07976 D61 -1.10530 0.00000 -0.00008 0.00000 -0.00008 -1.10538 D62 0.98782 0.00000 -0.00008 0.00000 -0.00008 0.98774 D63 2.36324 0.00000 0.00008 -0.00005 0.00003 2.36327 D64 -0.79119 0.00000 -0.00009 -0.00004 -0.00013 -0.79132 D65 -1.77251 0.00000 0.00008 -0.00007 0.00001 -1.77250 D66 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0.00000 -0.00001 -0.00001 -3.13752 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13867 0.00000 0.00002 0.00001 0.00003 3.13870 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01747 0.00000 0.00001 0.00001 0.00002 0.01749 D89 3.14015 0.00000 -0.00005 0.00002 -0.00003 3.14012 D90 0.00203 0.00000 -0.00002 0.00000 -0.00002 0.00201 D91 0.00871 0.00000 -0.00006 0.00001 -0.00006 0.00865 D92 -3.12941 0.00000 -0.00003 -0.00001 -0.00004 -3.12946 D93 3.13950 0.00000 0.00005 -0.00002 0.00003 3.13953 D94 0.00014 0.00000 0.00005 -0.00001 0.00004 0.00018 D95 -0.00557 0.00000 0.00001 0.00001 0.00002 -0.00555 D96 3.13825 0.00000 0.00002 0.00001 0.00003 3.13829 D97 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13652 0.00000 -0.00001 0.00000 -0.00001 -3.13653 D99 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D100 0.00283 0.00000 -0.00001 -0.00001 -0.00002 0.00280 D101 -3.10657 0.00000 -0.00005 0.00001 -0.00005 -3.10662 D102 0.02496 0.00000 -0.00004 0.00001 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0.00124 D121 3.13230 0.00000 0.00000 0.00000 0.00001 3.13231 D122 0.00135 0.00000 -0.00002 0.00000 -0.00002 0.00133 D123 -0.00868 0.00000 -0.00002 0.00000 -0.00001 -0.00870 D124 -3.13964 0.00000 -0.00004 0.00000 -0.00004 -3.13968 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001411 0.000006 NO RMS Displacement 0.000301 0.000004 NO Predicted change in Energy=-6.687668D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988487 7.925212 6.666755 2 9 0 -2.032111 10.800144 2.837380 3 9 0 2.387641 9.510184 -0.021459 4 8 0 1.075914 8.398671 4.442576 5 7 0 1.120335 11.153810 5.092930 6 7 0 2.125832 10.890925 5.957442 7 7 0 2.739702 12.499714 4.489592 8 7 0 -0.505152 7.357795 6.483470 9 7 0 3.779256 4.284719 11.994665 10 6 0 3.068393 11.722562 5.555475 11 6 0 1.508167 12.107794 4.225946 12 6 0 -0.107242 10.392662 5.135220 13 6 0 -0.066055 9.168006 4.179961 14 6 0 -1.360490 8.308918 4.362928 15 6 0 -1.357639 7.090921 3.428110 16 6 0 -1.491105 7.853089 5.792521 17 6 0 -2.205353 7.240760 8.035385 18 6 0 -0.886382 7.012534 7.763418 19 6 0 2.992976 4.749972 11.280926 20 6 0 0.113071 6.438031 8.683215 21 6 0 -0.104058 6.415732 10.065699 22 6 0 0.834595 5.860833 10.920570 23 6 0 2.016592 5.324451 10.398259 24 6 0 2.249155 5.351245 9.019410 25 6 0 1.301635 5.904954 8.172576 26 6 0 0.048605 9.657473 2.738919 27 6 0 1.174547 9.344572 1.979863 28 6 0 1.292224 9.826395 0.686059 29 6 0 0.322362 10.622792 0.099424 30 6 0 -0.806489 10.941944 0.845712 31 6 0 -0.921997 10.458226 2.137362 32 1 0 4.026225 11.775202 6.052721 33 1 0 0.868574 12.478541 3.437767 34 1 0 0.945630 7.984797 5.312551 35 1 0 -2.220457 8.939481 4.125029 36 1 0 -2.753206 7.028003 8.941062 37 1 0 -1.004666 6.851744 10.484436 38 1 0 0.662228 5.848780 11.990690 39 1 0 3.167277 4.937646 8.618049 40 1 0 1.476160 5.923282 7.103287 41 1 0 1.956080 8.733272 2.410509 42 1 0 0.450889 10.983021 -0.913978 43 1 0 -1.597003 11.561118 0.438693 44 1 0 -0.943540 11.046081 4.882766 45 1 0 -0.223612 10.055632 6.165885 46 1 0 -0.469794 6.482158 3.610103 47 1 0 -2.246536 6.478230 3.596325 48 1 0 -1.352058 7.410978 2.383753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883033 0.000000 3 F 8.726230 5.419517 0.000000 4 O 4.657305 4.243059 4.783691 0.000000 5 N 5.457398 3.892365 5.519470 2.831206 0.000000 6 N 5.954396 5.199184 6.141844 3.099754 1.351855 7 N 7.647107 5.328089 5.423174 4.425941 2.190393 8 N 2.553920 5.241693 7.437414 2.783602 4.357240 9 N 9.351051 12.652218 13.176848 9.014805 10.093969 10 C 7.234681 5.852695 6.038231 4.031969 2.081431 11 C 6.608437 4.021397 5.055838 3.740503 1.346165 12 C 4.090903 3.025101 5.796080 2.419838 1.445019 13 C 4.033521 2.886481 4.877462 1.401762 2.486856 14 C 2.846968 2.997429 5.891891 2.439358 3.844582 15 C 3.720824 3.816047 5.637330 2.943048 5.041731 16 C 1.735408 4.208407 7.182827 2.951203 4.266592 17 C 1.718989 6.302260 9.547702 5.001574 5.918631 18 C 2.540570 6.318587 8.806917 4.098777 5.320581 19 C 8.194549 11.539045 12.278842 7.984432 9.099847 20 C 3.987165 7.602870 9.507005 4.770135 6.011930 21 C 4.706515 8.671163 10.841354 6.078149 6.976887 22 C 6.080506 9.897109 11.638630 6.961555 7.877730 23 C 6.763054 10.175564 11.235149 6.768003 7.932920 24 C 6.292312 9.286401 9.952551 5.622340 7.096565 25 C 4.975348 7.971265 9.017722 4.492490 6.088315 26 C 5.258570 2.375873 3.621114 2.354230 2.988144 27 C 6.427472 3.624456 2.346128 2.639965 3.601037 28 C 7.596559 4.077692 1.341830 4.024501 4.605659 29 C 7.833805 3.615439 2.349019 4.937361 5.084668 30 C 6.909872 2.342861 3.606160 4.790523 4.668662 31 C 5.585870 1.356202 4.063619 3.680684 3.659282 32 H 8.025313 6.927669 6.686623 4.764228 3.122743 33 H 6.784990 3.404622 4.804680 4.206896 2.134915 34 H 4.161093 4.787441 5.732178 0.972173 3.181415 35 H 2.842355 2.270591 6.225241 3.355499 4.123224 36 H 2.456179 7.211378 10.626209 6.064426 6.843590 37 H 4.434249 8.667351 11.355566 6.574638 7.217461 38 H 6.781119 10.749817 12.675751 7.977913 8.713914 39 H 7.115233 9.737487 9.805969 5.812664 7.433514 40 H 4.912367 7.368155 8.028615 3.656107 5.614852 41 H 6.573989 4.512188 2.589267 2.239631 3.708485 42 H 8.868315 4.502379 2.591688 5.980150 6.046509 43 H 7.344712 2.553840 4.505048 5.759917 5.404789 44 H 4.135728 2.330038 6.124309 3.358681 2.077343 45 H 3.526201 3.860559 6.737906 2.721044 2.040446 46 H 4.215370 4.656495 5.524683 2.599086 5.152827 47 H 3.474448 4.393281 6.614885 3.929747 5.952873 48 H 4.613724 3.486359 4.917017 3.333068 5.240340 6 7 8 9 10 6 N 0.000000 7 N 2.262658 0.000000 8 N 4.436416 6.398746 0.000000 9 N 9.100760 11.175551 7.627137 0.000000 10 C 1.319704 1.359452 5.716869 9.863570 0.000000 11 C 2.204622 1.319010 5.631372 11.256613 2.085751 12 C 2.431241 3.600221 3.344627 9.973155 3.468415 13 C 3.306396 4.366740 2.962401 9.985115 4.271131 14 C 4.622085 5.864331 2.476477 10.042639 5.717529 15 C 5.742135 6.868041 3.183265 10.375371 6.750374 16 C 4.726296 6.417824 1.301856 8.886875 5.984817 17 C 6.033300 8.042562 2.304956 7.760774 7.351795 18 C 5.232294 7.346806 1.379424 6.863862 6.534495 19 C 8.173294 10.307516 6.484847 1.159361 9.022389 20 C 5.595472 7.824939 2.463137 5.389190 6.814907 21 C 6.471286 8.728962 3.725685 4.831382 7.653040 22 C 7.183436 9.437248 4.870695 3.508396 8.254330 23 C 7.121687 9.323070 5.081266 2.595484 8.092877 24 C 6.330791 8.477057 4.247758 3.511528 7.298197 25 C 5.517792 7.689166 2.868502 4.834474 6.619307 26 C 4.024322 4.287796 4.429089 11.333715 4.617002 27 C 4.372332 4.324739 5.201071 11.518805 4.693239 28 C 5.442023 4.869157 6.552444 12.836669 5.519189 29 C 6.135208 5.351630 7.218104 13.914670 6.206342 30 C 5.893292 5.317892 6.687394 13.771233 6.148654 31 C 4.906067 4.807150 5.354912 12.545134 5.404189 32 H 2.098218 2.150217 6.342902 9.564258 1.080494 33 H 3.232644 2.146603 6.114366 12.199644 3.145695 34 H 3.202240 4.927518 1.966964 8.146820 4.305349 35 H 5.104517 6.116481 3.317566 10.935929 6.145214 36 H 6.901389 8.940204 3.346979 7.715125 8.209269 37 H 6.827055 9.047542 4.063660 5.635275 8.037993 38 H 7.997840 10.238032 5.828326 3.487430 9.038968 39 H 6.603406 8.626230 4.888792 3.493189 7.444745 40 H 5.139310 7.188699 2.523410 5.649312 6.209877 41 H 4.155119 4.372955 4.953646 10.722391 4.479276 42 H 7.073212 6.061154 8.293281 14.919060 7.017982 43 H 6.690683 6.008140 7.443076 14.676193 6.926286 44 H 3.255771 3.979183 4.044488 10.890359 4.123805 45 H 2.502209 4.191029 2.731016 9.126942 3.740127 46 H 5.628899 6.876434 3.004035 9.653188 6.615518 47 H 6.645626 7.868847 3.484488 10.566635 7.719441 48 H 6.080872 6.860925 4.186616 11.334616 6.941900 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335062 1.553705 0.000000 14 C 4.762290 2.551285 1.564312 0.000000 15 C 5.832529 3.921634 2.558857 1.535386 0.000000 16 C 5.436203 2.965898 2.521929 1.506180 2.487801 17 C 7.210414 4.769435 4.811981 3.916848 4.687009 18 C 6.649003 4.351982 4.261474 3.669976 4.361550 19 C 10.301211 8.900618 8.905078 8.915014 9.277641 20 C 7.345730 5.317510 5.269170 4.933202 5.495942 21 C 8.312734 6.334478 6.497567 6.138761 6.788588 22 C 9.181296 7.409103 7.562035 7.335815 7.902908 23 C 9.185297 7.609008 7.601156 7.532394 7.942848 24 C 8.317290 6.786415 6.583930 6.592435 6.877359 25 C 7.354846 5.599106 5.334703 5.232530 5.566705 26 C 3.216464 2.511385 1.526213 2.538022 3.006609 27 C 3.576533 3.563391 2.531936 3.630150 3.686235 28 C 4.216897 4.698319 3.806015 4.781108 4.692914 29 C 4.543077 5.059324 4.349488 5.134537 5.135822 30 C 4.259439 4.380701 3.848677 4.428380 4.669360 31 C 3.604019 3.107294 2.563106 3.124891 3.632432 32 H 3.128632 4.454074 5.201102 6.624744 7.603754 33 H 1.080630 2.860849 3.519094 4.817717 5.829457 34 H 4.300728 2.633970 1.925162 2.514961 3.107278 35 H 4.893979 2.756429 2.167184 1.092587 2.155765 36 H 8.136086 5.727695 5.870986 4.953758 5.687197 37 H 8.550385 6.477467 6.781775 6.302605 7.069196 38 H 10.009101 8.260534 8.517931 8.265980 8.884850 39 H 8.570544 7.253259 6.931595 7.069103 7.214355 40 H 6.821165 5.133790 4.631683 4.609491 4.785469 41 H 3.857957 3.799332 2.721945 3.871906 3.835826 42 H 5.366728 6.103510 5.432285 6.186894 6.105157 43 H 4.927902 5.063797 4.697645 5.102191 5.382989 44 H 2.751275 1.090909 2.188853 2.817115 4.234476 45 H 3.312671 1.090596 2.180962 2.755749 4.191770 46 H 5.994945 4.213012 2.775162 2.167289 1.091779 47 H 6.796043 4.718851 3.511413 2.173517 1.092623 48 H 5.799538 4.243888 2.822643 2.173362 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226355 1.365920 0.000000 19 C 7.736854 6.615149 5.704513 0.000000 20 C 3.596092 2.537548 1.474784 4.229835 0.000000 21 C 4.716985 3.036163 2.503738 3.720639 1.399609 22 C 5.972842 4.412456 3.775683 2.454074 2.420643 23 C 6.317497 5.203867 4.268404 1.436124 2.793712 24 C 5.537290 4.937734 3.764172 2.455454 2.420121 25 C 4.154429 3.755284 2.486275 3.722427 1.399145 26 C 3.866652 6.242866 5.754607 10.281964 6.760445 27 C 4.885344 7.247005 6.567750 10.532180 7.383064 28 C 6.141402 8.539974 7.921689 11.870714 8.765040 29 C 6.585687 8.989269 8.557560 12.909229 9.551832 30 C 5.872022 8.206520 7.956211 12.714958 9.086103 31 C 4.524468 6.840012 6.597467 11.468040 7.751227 32 H 6.774334 7.957681 7.052886 8.817913 7.121634 33 H 5.701558 7.617182 7.188071 11.214233 8.035750 34 H 2.487045 4.230379 3.210656 7.090644 3.800923 35 H 2.119607 4.263422 4.327904 9.794832 5.699093 36 H 3.490985 1.079657 2.207287 6.609312 2.937703 37 H 4.822176 2.755147 2.728330 4.586174 2.159837 38 H 6.860860 5.079869 4.649983 2.672739 3.404142 39 H 6.179315 5.874435 4.633326 2.675167 3.403465 40 H 3.774509 4.019712 2.683998 4.596745 2.149220 41 H 4.908749 7.154323 6.300331 9.778862 6.929044 42 H 7.651467 10.057397 9.635884 13.929422 10.624367 43 H 6.513384 8.760440 8.651369 13.601972 9.856090 44 H 3.364919 5.100161 4.956907 9.801714 6.065803 45 H 2.568488 3.917375 3.500260 8.041151 4.420107 46 H 2.772269 4.813602 4.207716 8.592600 5.106676 47 H 2.698924 4.504265 4.415899 9.460046 5.607656 48 H 3.440131 5.718219 5.414463 10.252803 6.540371 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408038 1.399154 0.000000 24 C 2.786658 2.423854 1.398581 0.000000 25 C 2.412630 2.787749 2.408696 1.386188 0.000000 26 C 8.013358 9.053821 9.017403 7.926575 6.721318 27 C 8.694463 9.601470 9.366952 8.164353 7.084971 28 C 10.077693 10.985460 10.729354 9.507230 8.451374 29 C 10.826257 11.833674 11.705077 10.538875 9.401742 30 C 10.295055 11.402350 11.435784 10.363504 9.137745 31 C 8.936963 10.068087 10.160383 9.137836 7.880396 32 H 7.866839 8.298326 8.033338 7.295646 6.810066 33 H 9.035107 9.989372 10.047259 9.157461 8.112830 34 H 5.114316 5.997785 5.838564 4.730283 3.554185 35 H 6.792645 8.061687 8.388948 7.537097 6.164099 36 H 2.942392 4.260640 5.270340 5.276483 4.277095 37 H 1.084686 2.134245 3.386452 3.871066 3.400020 38 H 2.148073 1.083981 2.155240 3.405053 3.871691 39 H 3.870667 3.405184 2.154725 1.084022 2.148197 40 H 3.393447 3.871325 3.392272 2.143893 1.083593 41 H 8.259365 9.051507 8.684923 7.429777 6.452062 42 H 11.904680 12.901184 12.745099 11.559536 10.443945 43 H 11.017401 12.176849 12.294187 11.268725 10.010356 44 H 7.000547 8.154976 8.480571 7.728925 6.503449 45 H 5.335890 6.428310 6.731684 6.032283 4.856059 46 H 6.466289 7.451872 7.321302 6.158917 4.928213 47 H 6.815198 7.969887 8.109980 7.133806 5.818955 48 H 7.846039 8.947717 8.940566 7.825803 6.543750 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406108 1.385616 0.000000 29 C 2.823777 2.428193 1.385288 0.000000 30 C 2.442392 2.786108 2.382128 1.390362 0.000000 31 C 1.394685 2.379187 2.721814 2.393471 1.384083 32 H 5.593526 5.534276 6.330378 7.105519 7.152789 33 H 3.019795 3.469995 3.845160 3.858326 3.447566 34 H 3.197824 3.606688 4.991597 5.875727 5.636247 35 H 2.754170 4.036321 4.995204 5.050243 4.094274 36 H 7.295947 8.321780 9.609453 10.027771 9.200181 37 H 8.305091 9.126386 10.494401 11.127906 10.472536 38 H 10.023869 10.616011 12.000542 12.818304 12.341312 39 H 8.158864 8.213250 9.504323 10.629271 10.594887 40 H 5.918598 6.168116 7.513251 8.512974 8.339945 41 H 2.144868 1.081635 2.146939 3.403003 3.867635 42 H 3.906733 3.403309 2.146100 1.083175 2.163145 43 H 3.409241 3.869079 3.379066 2.163220 1.083492 44 H 2.740194 3.975961 4.909035 4.966089 4.040721 45 H 3.460741 4.470261 5.690237 6.117328 5.424899 46 H 3.333216 3.681705 4.778982 5.486094 5.257843 47 H 4.013777 4.746859 5.674741 6.000412 5.437310 48 H 2.671093 3.207124 3.963412 4.282241 3.889850 31 32 33 34 35 31 C 0.000000 32 H 6.445880 0.000000 33 H 2.996476 4.159740 0.000000 34 H 4.437083 4.940151 4.869753 0.000000 35 H 2.818404 7.125893 4.747566 3.513649 0.000000 36 H 7.836459 8.765792 8.550551 5.269054 5.208814 37 H 9.093250 8.318077 9.210072 5.642328 6.802856 38 H 10.992945 9.038718 10.823530 7.017153 8.929218 39 H 9.444484 7.353290 9.433158 5.014695 8.076484 40 H 7.139837 6.469273 7.535026 2.781733 5.624273 41 H 3.366512 5.177312 4.032985 3.162764 4.519464 42 H 3.386872 7.870545 4.620468 6.928476 6.058360 43 H 2.134825 7.948826 3.989382 6.558166 4.566262 44 H 2.807717 5.157420 2.724650 3.622863 2.577294 45 H 4.108384 4.585940 3.808673 2.526590 3.065661 46 H 4.264103 7.361854 6.146344 2.675757 3.060785 47 H 4.441097 8.569675 6.762602 3.924933 2.517531 48 H 3.087294 7.837966 5.632259 3.766496 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338902 0.000000 38 H 4.728212 2.460341 0.000000 39 H 6.286975 4.955026 4.298854 0.000000 40 H 4.741873 4.295196 4.955275 2.475048 0.000000 41 H 8.230033 8.803094 10.088321 7.376133 5.490768 42 H 11.091898 12.211058 13.890124 11.609688 9.535652 43 H 9.704443 11.110626 13.083714 11.552948 9.254530 44 H 5.990794 6.998207 8.950587 8.256157 6.085123 45 H 4.823587 5.433675 7.239521 6.610977 4.565551 46 H 5.825036 6.905008 8.480382 6.379132 4.037500 47 H 5.396775 7.009125 8.906317 7.543241 5.144435 48 H 6.716263 8.127392 9.939369 8.087534 5.699654 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521463 0.000000 44 H 4.457458 5.962436 4.521289 0.000000 45 H 4.539002 7.172130 6.078932 1.773606 0.000000 46 H 3.520143 6.447692 6.092970 4.761670 4.400266 47 H 4.914606 6.921855 6.018993 4.921177 4.846923 48 H 3.562717 5.185088 4.589871 4.430116 4.751011 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773424 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329327 0.0729429 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5992996934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5568496417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000165 0.000084 -0.000100 Rot= 1.000000 -0.000003 -0.000001 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3645. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3645. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2371 79. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000327 -0.000000226 0.000001204 2 9 0.000000792 0.000000652 0.000001203 3 9 0.000000433 0.000000525 -0.000000309 4 8 0.000002164 0.000000276 0.000001347 5 7 0.000000365 0.000003484 0.000000005 6 7 0.000003136 -0.000001281 0.000002635 7 7 -0.000000153 0.000001923 0.000001914 8 7 -0.000002453 0.000001438 0.000000107 9 7 -0.000001129 -0.000000929 -0.000002227 10 6 -0.000002591 -0.000002461 -0.000001797 11 6 0.000002131 -0.000002829 0.000000503 12 6 0.000002341 -0.000003698 -0.000000770 13 6 -0.000000967 0.000003642 -0.000000020 14 6 0.000001654 -0.000000444 0.000000211 15 6 -0.000001545 0.000000308 -0.000000998 16 6 0.000001792 -0.000002243 0.000002655 17 6 -0.000000302 0.000000461 0.000000395 18 6 0.000001338 -0.000001544 -0.000002097 19 6 0.000000442 -0.000002087 -0.000000471 20 6 -0.000000088 -0.000000723 0.000000686 21 6 0.000001195 -0.000000801 -0.000003136 22 6 0.000000565 -0.000001632 -0.000002126 23 6 -0.000000883 -0.000001828 -0.000001332 24 6 -0.000001616 -0.000000423 0.000000451 25 6 -0.000001316 -0.000000346 0.000000649 26 6 0.000001425 0.000001366 -0.000000941 27 6 0.000000835 0.000000928 -0.000001844 28 6 -0.000002904 0.000000973 0.000002953 29 6 0.000001618 0.000001173 -0.000000311 30 6 0.000000680 0.000000856 -0.000000695 31 6 -0.000000814 0.000000421 0.000002547 32 1 0.000000093 -0.000000355 0.000000588 33 1 0.000000478 0.000001107 0.000000211 34 1 -0.000001298 0.000000421 0.000000299 35 1 -0.000000027 0.000001122 -0.000000077 36 1 -0.000000175 -0.000000571 0.000000358 37 1 0.000000126 -0.000001114 0.000000005 38 1 0.000000086 -0.000001070 -0.000000514 39 1 -0.000000159 -0.000000773 -0.000000800 40 1 -0.000000279 -0.000000483 -0.000000454 41 1 -0.000001045 0.000001123 -0.000000289 42 1 -0.000000027 0.000001393 0.000000535 43 1 -0.000000452 0.000001716 0.000000747 44 1 -0.000001579 0.000001029 0.000000130 45 1 0.000000189 0.000000308 0.000000043 46 1 -0.000000866 0.000000709 -0.000000752 47 1 -0.000000726 0.000000203 -0.000000661 48 1 -0.000000157 0.000000303 0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003698 RMS 0.000001345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003132 RMS 0.000000815 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= -5.84D-09 DEPred=-6.69D-09 R= 8.73D-01 Trust test= 8.73D-01 RLast= 7.72D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00101 0.00170 0.00304 0.00401 Eigenvalues --- 0.00457 0.00622 0.00629 0.00836 0.01127 Eigenvalues --- 0.01214 0.01471 0.01680 0.01729 0.01772 Eigenvalues --- 0.01837 0.01942 0.01982 0.02011 0.02113 Eigenvalues --- 0.02142 0.02157 0.02188 0.02221 0.02257 Eigenvalues --- 0.02318 0.02394 0.02486 0.02569 0.02715 Eigenvalues --- 0.02884 0.03016 0.03443 0.03964 0.04303 Eigenvalues --- 0.04359 0.04737 0.04829 0.05072 0.05371 Eigenvalues --- 0.05458 0.05577 0.05642 0.06387 0.06766 Eigenvalues --- 0.07461 0.07677 0.07985 0.08582 0.10314 Eigenvalues --- 0.10788 0.11740 0.11939 0.12588 0.13771 Eigenvalues --- 0.14365 0.14567 0.14861 0.15062 0.15183 Eigenvalues --- 0.15478 0.15659 0.15716 0.15745 0.15972 Eigenvalues --- 0.16072 0.16374 0.17225 0.18289 0.18742 Eigenvalues --- 0.19423 0.20323 0.21089 0.21277 0.21460 Eigenvalues --- 0.22191 0.22443 0.22563 0.22717 0.23328 Eigenvalues --- 0.23934 0.24489 0.24540 0.25820 0.25917 Eigenvalues --- 0.26911 0.27816 0.28705 0.29453 0.29982 Eigenvalues --- 0.30402 0.30586 0.31315 0.32113 0.33024 Eigenvalues --- 0.33368 0.33910 0.34298 0.34516 0.34658 Eigenvalues --- 0.34858 0.35228 0.35400 0.35431 0.35564 Eigenvalues --- 0.35645 0.35812 0.36065 0.36304 0.36664 Eigenvalues --- 0.36746 0.37824 0.38280 0.38548 0.39821 Eigenvalues --- 0.40924 0.41567 0.42001 0.42346 0.43269 Eigenvalues --- 0.43519 0.45494 0.46276 0.46414 0.47048 Eigenvalues --- 0.47627 0.48021 0.48322 0.48851 0.49585 Eigenvalues --- 0.50319 0.50938 0.53636 0.54747 0.57070 Eigenvalues --- 0.59234 0.63189 1.25269 Eigenvalue 1 is 4.83D-08 Eigenvector: D15 D13 D16 D14 D12 1 0.28366 0.26030 0.25168 0.24385 0.21223 D9 D50 D5 D106 D6 1 -0.20886 0.18585 -0.18578 0.17661 -0.17551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 189 188 187 186 185 RFO step: Lambda=-3.10947873D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.15261 0.02083 0.02859 0.14083 0.65715 Iteration 1 RMS(Cart)= 0.00013436 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 3.27945 0.00000 0.00001 -0.00002 -0.00001 3.27943 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53569 0.00000 0.00000 -0.00003 -0.00003 2.53566 R5 2.64895 0.00000 0.00000 -0.00002 -0.00002 2.64893 R6 1.83714 0.00000 0.00000 0.00002 0.00003 1.83717 R7 2.55464 0.00000 0.00000 0.00001 0.00002 2.55465 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 0.00003 0.00003 2.73072 R10 2.49388 0.00000 0.00000 -0.00002 -0.00002 2.49386 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46015 0.00000 -0.00001 -0.00001 -0.00002 2.46014 R14 2.60673 0.00000 0.00000 -0.00002 -0.00003 2.60671 R15 2.19088 0.00000 0.00000 -0.00001 -0.00001 2.19086 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04209 0.00000 0.00000 0.00001 0.00002 2.04211 R18 2.93608 0.00000 -0.00001 0.00004 0.00003 2.93611 R19 2.06152 0.00000 0.00001 0.00001 0.00002 2.06154 R20 2.06093 0.00000 0.00000 0.00002 0.00002 2.06095 R21 2.95612 0.00000 0.00001 0.00000 0.00000 2.95612 R22 2.88413 0.00000 0.00000 -0.00003 -0.00003 2.88409 R23 2.90146 0.00000 0.00000 0.00003 0.00003 2.90149 R24 2.84627 0.00000 0.00001 -0.00003 -0.00002 2.84625 R25 2.06469 0.00000 0.00000 0.00003 0.00003 2.06472 R26 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06315 R27 2.06476 0.00000 0.00000 0.00002 0.00002 2.06478 R28 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78694 0.00000 0.00000 -0.00001 -0.00002 2.78692 R32 2.71388 0.00000 0.00000 0.00003 0.00002 2.71391 R33 2.64488 0.00000 0.00000 -0.00003 -0.00003 2.64485 R34 2.64400 0.00000 0.00000 -0.00002 -0.00003 2.64397 R35 2.61833 0.00000 0.00000 -0.00002 -0.00002 2.61832 R36 2.04976 0.00000 0.00000 0.00001 0.00001 2.04977 R37 2.64402 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 -0.00001 -0.00001 2.61950 R41 2.04850 0.00000 0.00000 0.00001 0.00001 2.04851 R42 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R43 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00002 0.00002 2.63559 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 -0.00001 -0.00001 2.04399 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61781 R48 2.62740 0.00000 0.00000 0.00001 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00001 0.00001 2.04751 A1 1.56224 0.00000 0.00000 0.00000 -0.00001 1.56224 A2 1.86724 0.00000 -0.00001 0.00003 0.00002 1.86726 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10682 0.00000 -0.00001 -0.00002 -0.00002 2.10679 A5 2.26124 0.00000 0.00001 0.00001 0.00001 2.26126 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00001 0.00001 1.78504 A8 1.95885 0.00000 0.00000 -0.00002 -0.00002 1.95883 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00001 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 -0.00001 2.14993 A12 1.92925 0.00000 0.00000 -0.00001 0.00000 1.92925 A13 2.14404 0.00000 0.00000 -0.00003 -0.00002 2.14401 A14 2.20989 0.00000 -0.00001 0.00003 0.00003 2.20991 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 -0.00001 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 -0.00002 -0.00002 1.92851 A19 1.91801 0.00000 0.00000 0.00001 0.00001 1.91803 A20 1.89864 0.00000 0.00000 0.00003 0.00002 1.89866 A21 1.91666 0.00000 -0.00001 0.00000 -0.00001 1.91666 A22 1.92922 0.00000 0.00000 0.00001 0.00001 1.92923 A23 1.86680 0.00000 0.00001 0.00001 0.00002 1.86682 A24 1.91668 0.00000 0.00000 -0.00001 -0.00002 1.91666 A25 1.90680 0.00000 0.00000 0.00002 0.00002 1.90682 A26 1.92701 0.00000 0.00000 -0.00002 -0.00002 1.92699 A27 1.94218 0.00000 0.00001 0.00002 0.00003 1.94221 A28 1.92728 0.00000 0.00001 -0.00002 -0.00001 1.92727 A29 1.88482 0.00000 -0.00001 0.00001 0.00000 1.88482 A30 1.91556 0.00000 0.00000 -0.00003 -0.00003 1.91552 A31 1.90362 0.00000 -0.00001 0.00002 0.00002 1.90364 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 -0.00001 -0.00001 1.92019 A34 1.92793 0.00000 0.00000 0.00002 0.00002 1.92795 A35 1.92803 0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89505 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 0.00002 0.00002 1.98442 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2.09508 A59 2.09575 0.00000 0.00000 -0.00001 -0.00001 2.09573 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00001 0.00001 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00001 0.00001 2.08349 A65 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 A66 2.09787 0.00000 0.00001 -0.00001 -0.00001 2.09786 A67 2.14016 0.00000 -0.00001 0.00001 0.00000 2.14017 A68 2.04461 0.00000 0.00000 0.00001 0.00001 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A73 2.07571 0.00000 0.00000 -0.00001 -0.00001 2.07570 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06360 0.00000 0.00000 0.00001 0.00001 2.06360 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12020 0.00000 0.00000 -0.00001 -0.00001 2.12019 A78 2.08111 0.00000 0.00000 -0.00001 -0.00001 2.08110 A79 2.11989 0.00000 0.00000 -0.00001 0.00000 2.11988 A80 2.08219 0.00000 0.00000 0.00001 0.00001 2.08221 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00001 2.05093 A83 2.14730 0.00000 0.00000 -0.00001 -0.00001 2.14729 A84 3.14010 0.00000 0.00001 0.00002 0.00003 3.14013 A85 3.14383 0.00000 -0.00001 0.00003 0.00001 3.14384 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12912 0.00000 0.00000 -0.00002 -0.00002 3.12910 D3 0.00840 0.00000 -0.00001 -0.00004 -0.00004 0.00836 D4 -3.11025 0.00000 0.00000 0.00003 0.00003 -3.11022 D5 1.21048 0.00000 0.00001 -0.00016 -0.00015 1.21034 D6 -0.90694 0.00000 0.00002 -0.00015 -0.00013 -0.90707 D7 -3.00546 0.00000 0.00001 -0.00013 -0.00012 -3.00557 D8 0.00666 0.00000 0.00001 0.00007 0.00008 0.00674 D9 3.08190 0.00000 0.00000 -0.00017 -0.00018 3.08173 D10 -0.00843 0.00000 -0.00002 -0.00010 -0.00011 -0.00854 D11 3.13698 0.00000 0.00000 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-0.00006 -3.13902 D30 0.92562 0.00000 -0.00001 -0.00003 -0.00004 0.92558 D31 3.05055 0.00000 -0.00002 -0.00003 -0.00004 3.05051 D32 -1.11674 0.00000 -0.00002 -0.00005 -0.00007 -1.11681 D33 3.05486 0.00000 -0.00001 -0.00005 -0.00005 3.05481 D34 -1.10339 0.00000 -0.00001 -0.00005 -0.00006 -1.10344 D35 1.01250 0.00000 -0.00001 -0.00007 -0.00008 1.01242 D36 -1.13293 0.00000 -0.00001 -0.00002 -0.00003 -1.13297 D37 0.99200 0.00000 -0.00001 -0.00002 -0.00004 0.99196 D38 3.10789 0.00000 -0.00002 -0.00005 -0.00006 3.10782 D39 -1.02880 0.00000 -0.00004 0.00008 0.00004 -1.02876 D40 1.10303 0.00000 -0.00003 0.00004 0.00001 1.10304 D41 -3.11758 0.00000 -0.00003 0.00003 0.00000 -3.11758 D42 3.13698 0.00000 -0.00003 0.00008 0.00005 3.13702 D43 -1.01438 0.00000 -0.00002 0.00004 0.00002 -1.01436 D44 1.04819 0.00000 -0.00003 0.00004 0.00001 1.04820 D45 1.03327 0.00000 -0.00003 0.00008 0.00005 1.03332 D46 -3.11809 0.00000 -0.00002 0.00004 0.00002 -3.11806 D47 -1.05551 0.00000 -0.00002 0.00004 0.00001 -1.05550 D48 -0.03570 0.00000 0.00002 0.00014 0.00015 -0.03554 D49 -3.14107 0.00000 0.00001 -0.00006 -0.00005 -3.14112 D50 2.03795 0.00000 0.00002 0.00015 0.00017 2.03812 D51 -1.06742 0.00000 0.00001 -0.00004 -0.00003 -1.06745 D52 -2.13563 0.00000 0.00001 0.00013 0.00015 -2.13549 D53 1.04218 0.00000 0.00000 -0.00006 -0.00006 1.04212 D54 1.00218 0.00000 0.00001 -0.00008 -0.00006 1.00212 D55 3.10023 0.00000 0.00001 -0.00008 -0.00006 3.10017 D56 -1.08984 0.00000 0.00002 -0.00006 -0.00005 -1.08988 D57 -1.13642 0.00000 0.00000 -0.00004 -0.00004 -1.13646 D58 0.96163 0.00000 0.00000 -0.00004 -0.00004 0.96159 D59 3.05475 0.00000 0.00000 -0.00003 -0.00003 3.05472 D60 3.07976 0.00000 0.00000 -0.00004 -0.00003 3.07972 D61 -1.10538 0.00000 0.00001 -0.00004 -0.00003 -1.10541 D62 0.98774 0.00000 0.00001 -0.00002 -0.00002 0.98772 D63 2.36327 0.00000 0.00003 -0.00002 0.00001 2.36328 D64 -0.79132 0.00000 0.00003 -0.00005 -0.00002 -0.79134 D65 -1.77250 0.00000 0.00005 -0.00003 0.00001 -1.77249 D66 1.35609 0.00000 0.00005 -0.00006 -0.00001 1.35608 D67 0.30340 0.00000 0.00004 -0.00003 0.00001 0.30341 D68 -2.85120 0.00000 0.00004 -0.00006 -0.00002 -2.85121 D69 -0.01440 0.00000 0.00001 0.00006 0.00007 -0.01433 D70 3.13977 0.00000 -0.00001 0.00007 0.00006 3.13983 D71 3.10202 0.00000 0.00000 -0.00001 -0.00001 3.10201 D72 -0.02700 0.00000 -0.00001 0.00000 -0.00002 -0.02701 D73 2.82948 0.00000 -0.00005 0.00001 -0.00003 2.82945 D74 -0.31140 0.00000 -0.00004 0.00002 -0.00002 -0.31142 D75 -0.32526 0.00000 -0.00003 0.00000 -0.00002 -0.32529 D76 2.81704 0.00000 -0.00002 0.00001 -0.00001 2.81703 D77 3.12943 0.00000 0.00001 -0.00001 -0.00001 3.12943 D78 -0.03279 0.00000 0.00000 0.00001 0.00001 -0.03277 D79 -0.01286 0.00000 0.00000 -0.00002 -0.00002 -0.01288 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13302 0.00000 -0.00001 -0.00001 -0.00001 -3.13304 D82 0.00338 0.00000 0.00000 0.00003 0.00002 0.00341 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13752 0.00000 0.00000 0.00003 0.00004 -3.13748 D85 0.00728 0.00000 0.00000 0.00003 0.00003 0.00731 D86 3.13870 0.00000 -0.00001 0.00000 -0.00001 3.13869 D87 -3.11393 0.00000 0.00000 0.00001 0.00001 -3.11392 D88 0.01749 0.00000 0.00000 -0.00002 -0.00003 0.01746 D89 3.14012 0.00000 -0.00002 -0.00004 -0.00006 3.14006 D90 0.00201 0.00000 0.00000 -0.00001 -0.00001 0.00200 D91 0.00865 0.00000 -0.00001 -0.00001 -0.00002 0.00863 D92 -3.12946 0.00000 0.00001 0.00001 0.00002 -3.12943 D93 3.13953 0.00000 0.00001 0.00002 0.00004 3.13956 D94 0.00018 0.00000 0.00001 0.00002 0.00003 0.00021 D95 -0.00555 0.00000 0.00000 -0.00001 -0.00001 -0.00556 D96 3.13829 0.00000 -0.00001 0.00000 -0.00001 3.13827 D97 -0.00015 0.00000 0.00000 0.00001 0.00002 -0.00014 D98 -3.13653 0.00000 0.00000 -0.00002 -0.00002 -3.13655 D99 3.13918 0.00000 0.00001 0.00001 0.00002 3.13920 D100 0.00280 0.00000 0.00000 -0.00002 -0.00002 0.00279 D101 -3.10662 0.00000 -0.00001 -0.00011 -0.00012 -3.10674 D102 0.02494 0.00000 -0.00001 -0.00008 -0.00009 0.02485 D103 0.00069 0.00000 0.00000 0.00007 0.00007 0.00076 D104 3.13225 0.00000 0.00000 0.00011 0.00011 3.13235 D105 -0.02620 0.00000 0.00001 0.00009 0.00009 -0.02611 D106 3.10458 0.00000 0.00001 0.00015 0.00015 3.10474 D107 -3.13262 0.00000 0.00000 -0.00010 -0.00010 -3.13272 D108 -0.00183 0.00000 0.00000 -0.00004 -0.00004 -0.00187 D109 3.14067 0.00000 0.00000 -0.00004 -0.00003 3.14064 D110 0.00093 0.00000 0.00000 -0.00002 -0.00002 0.00092 D111 0.00921 0.00000 0.00000 -0.00007 -0.00007 0.00914 D112 -3.13053 0.00000 0.00000 -0.00006 -0.00006 -3.13059 D113 -3.14119 0.00000 0.00000 -0.00004 -0.00005 -3.14124 D114 -0.00108 0.00000 0.00000 0.00010 0.00010 -0.00099 D115 -0.00145 0.00000 0.00000 -0.00006 -0.00006 -0.00152 D116 3.13866 0.00000 0.00000 0.00008 0.00008 3.13874 D117 0.00033 0.00000 0.00000 0.00009 0.00009 0.00042 D118 3.14133 0.00000 0.00000 0.00011 0.00011 3.14144 D119 -3.13976 0.00000 0.00000 -0.00006 -0.00006 -3.13981 D120 0.00124 0.00000 0.00000 -0.00004 -0.00004 0.00120 D121 3.13231 0.00000 0.00000 0.00002 0.00002 3.13233 D122 0.00133 0.00000 0.00000 -0.00004 -0.00004 0.00129 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 -0.00006 -0.00006 -3.13973 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000558 0.000006 NO RMS Displacement 0.000134 0.000004 NO Predicted change in Energy=-4.813651D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988409 7.925222 6.666684 2 9 0 -2.032154 10.800151 2.837419 3 9 0 2.387441 9.510043 -0.021583 4 8 0 1.076014 8.398852 4.442610 5 7 0 1.120312 11.153964 5.093065 6 7 0 2.125843 10.890917 5.957500 7 7 0 2.739792 12.499713 4.489704 8 7 0 -0.505047 7.357897 6.483469 9 7 0 3.779109 4.284650 11.994746 10 6 0 3.068458 11.722476 5.555527 11 6 0 1.508230 12.107896 4.226060 12 6 0 -0.107258 10.392771 5.135273 13 6 0 -0.065985 9.168122 4.179980 14 6 0 -1.360387 8.308976 4.362923 15 6 0 -1.357481 7.090927 3.428148 16 6 0 -1.490997 7.853157 5.792509 17 6 0 -2.205293 7.240791 8.035334 18 6 0 -0.886320 7.012575 7.763373 19 6 0 2.992860 4.749904 11.280986 20 6 0 0.113088 6.438022 8.683173 21 6 0 -0.104099 6.415702 10.065631 22 6 0 0.834501 5.860752 10.920511 23 6 0 2.016520 5.324369 10.398241 24 6 0 2.249133 5.351211 9.019402 25 6 0 1.301648 5.904950 8.172559 26 6 0 0.048637 9.657591 2.738954 27 6 0 1.174508 9.344597 1.979841 28 6 0 1.292089 9.826302 0.685985 29 6 0 0.322193 10.622651 0.099352 30 6 0 -0.806643 10.941822 0.845661 31 6 0 -0.922045 10.458250 2.137379 32 1 0 4.026310 11.775023 6.052741 33 1 0 0.868628 12.478706 3.437905 34 1 0 0.945805 7.985049 5.312645 35 1 0 -2.220390 8.939509 4.125007 36 1 0 -2.753167 7.027980 8.940982 37 1 0 -1.004721 6.851723 10.484341 38 1 0 0.662093 5.848688 11.990629 39 1 0 3.167272 4.937628 8.618052 40 1 0 1.476226 5.923333 7.103274 41 1 0 1.956039 8.733290 2.410468 42 1 0 0.450610 10.982726 -0.914119 43 1 0 -1.597228 11.560884 0.438596 44 1 0 -0.943566 11.046167 4.882757 45 1 0 -0.223668 10.055723 6.165939 46 1 0 -0.469593 6.482242 3.610152 47 1 0 -2.246336 6.478166 3.596397 48 1 0 -1.351934 7.410947 2.383774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882920 0.000000 3 F 8.726072 5.419510 0.000000 4 O 4.657292 4.243063 4.783681 0.000000 5 N 5.457347 3.892450 5.519757 2.831200 0.000000 6 N 5.954315 5.199239 6.142042 3.099585 1.351863 7 N 7.647058 5.328229 5.423466 4.425769 2.190389 8 N 2.553921 5.241646 7.437333 2.783604 4.357194 9 N 9.351006 12.652239 13.177011 9.014884 10.094051 10 C 7.234600 5.852780 6.038443 4.031736 2.081430 11 C 6.608417 4.021547 5.056117 3.740417 1.346168 12 C 4.090849 3.025114 5.796196 2.419840 1.445034 13 C 4.033492 2.886488 4.877431 1.401753 2.486884 14 C 2.846935 2.997396 5.891745 2.439360 3.844597 15 C 3.720764 3.816082 5.637128 2.943077 5.041793 16 C 1.735402 4.208347 7.182702 2.951196 4.266554 17 C 1.718988 6.302170 9.547598 5.001575 5.918574 18 C 2.540557 6.318520 8.806838 4.098779 5.320547 19 C 8.194511 11.539067 12.278987 7.984517 9.099933 20 C 3.987139 7.602833 9.506985 4.770163 6.011945 21 C 4.706456 8.671092 10.841337 6.078151 6.976870 22 C 6.080438 9.897058 11.638658 6.961572 7.877747 23 C 6.763007 10.175558 11.235221 6.768053 7.932985 24 C 6.292270 9.286403 9.952609 5.622397 7.096640 25 C 4.975314 7.971258 9.017738 4.492547 6.088375 26 C 5.258499 2.375885 3.621096 2.354224 2.988219 27 C 6.427363 3.624467 2.346119 2.639956 3.601238 28 C 7.596416 4.077701 1.341815 4.024492 4.605926 29 C 7.833649 3.615448 2.348994 4.937349 5.084925 30 C 6.909724 2.342871 3.606144 4.790525 4.668897 31 C 5.585758 1.356206 4.063608 3.680686 3.659415 32 H 8.025221 6.927745 6.686810 4.763958 3.122742 33 H 6.784981 3.404801 4.804978 4.206858 2.134910 34 H 4.161135 4.787461 5.732181 0.972187 3.181303 35 H 2.842315 2.270529 6.225096 3.355512 4.123255 36 H 2.456179 7.211284 10.626103 6.064427 6.843540 37 H 4.434177 8.667244 11.355522 6.574617 7.217403 38 H 6.781044 10.749754 12.675788 7.977924 8.713915 39 H 7.115192 9.737501 9.806039 5.812723 7.433600 40 H 4.912345 7.368148 8.028598 3.656159 5.614901 41 H 6.573881 4.512193 2.589271 2.239618 3.708696 42 H 8.868132 4.502387 2.591665 5.980140 6.046825 43 H 7.344556 2.553865 4.505030 5.759930 5.405061 44 H 4.135707 2.330012 6.124364 3.358677 2.077364 45 H 3.526127 3.860549 6.738032 2.721077 2.040459 46 H 4.215331 4.656506 5.524466 2.599093 5.152845 47 H 3.474379 4.393345 6.614677 3.929774 5.952933 48 H 4.613659 3.486430 4.916795 3.333121 5.240461 6 7 8 9 10 6 N 0.000000 7 N 2.262650 0.000000 8 N 4.436266 6.398621 0.000000 9 N 9.100790 11.175558 7.627123 0.000000 10 C 1.319695 1.359448 5.716692 9.863560 0.000000 11 C 2.204625 1.319005 5.631312 11.256667 2.085748 12 C 2.431244 3.600230 3.344597 9.973232 3.468414 13 C 3.306314 4.366670 2.962390 9.985169 4.271017 14 C 4.622001 5.864283 2.476465 10.042626 5.717425 15 C 5.742046 6.868006 3.183223 10.375275 6.750254 16 C 4.726176 6.417738 1.301847 8.886844 5.984682 17 C 6.033204 8.042489 2.304959 7.760720 7.351693 18 C 5.232193 7.346719 1.379410 6.863841 6.534372 19 C 8.173326 10.307526 6.484839 1.159354 9.022380 20 C 5.595422 7.824887 2.463119 5.389177 6.814824 21 C 6.471239 8.728910 3.725637 4.831374 7.652973 22 C 7.183426 9.437225 4.870643 3.508389 8.254297 23 C 7.121698 9.323062 5.081237 2.595489 8.092850 24 C 6.330781 8.477027 4.247734 3.511559 7.298132 25 C 5.517758 7.689121 2.868488 4.834490 6.619221 26 C 4.024291 4.287784 4.429058 11.333781 4.616941 27 C 4.372405 4.324845 5.201014 11.518912 4.693281 28 C 5.442190 4.869420 6.552370 12.836793 5.519367 29 C 6.135391 5.351947 7.218026 13.914773 6.206564 30 C 5.893468 5.318201 6.687329 13.771316 6.148875 31 C 4.906134 4.807292 5.354865 12.545193 5.404269 32 H 2.098211 2.150207 6.342691 9.564215 1.080492 33 H 3.232650 2.146620 6.114338 12.199712 3.145705 34 H 3.201937 4.927252 1.967008 8.146842 4.304998 35 H 5.104485 6.116491 3.317566 10.935926 6.145177 36 H 6.901318 8.940153 3.346978 7.715048 8.209196 37 H 6.826992 9.047478 4.063602 5.635265 8.037925 38 H 7.997831 10.238010 5.828271 3.487409 9.038945 39 H 6.603390 8.626189 4.888769 3.493248 7.444662 40 H 5.139231 7.188611 2.523405 5.649340 6.209733 41 H 4.155193 4.373035 4.953583 10.722516 4.479298 42 H 7.073471 6.061593 8.293189 14.919179 7.018311 43 H 6.690920 6.008545 7.443014 14.676279 6.926595 44 H 3.255833 3.979248 4.044492 10.890461 4.123876 45 H 2.502238 4.191055 2.730983 9.127020 3.740155 46 H 5.628743 6.876316 3.003994 9.653098 6.615311 47 H 6.645535 7.868831 3.484422 10.566444 7.719327 48 H 6.080843 6.860955 4.186590 11.334554 6.941842 11 12 13 14 15 11 C 0.000000 12 C 2.525495 0.000000 13 C 3.335048 1.553722 0.000000 14 C 4.762299 2.551285 1.564313 0.000000 15 C 5.832576 3.921671 2.558897 1.535401 0.000000 16 C 5.436169 2.965861 2.521913 1.506170 2.487775 17 C 7.210378 4.769391 4.811965 3.916822 4.686940 18 C 6.648967 4.351962 4.261460 3.669940 4.361457 19 C 10.301270 8.900700 8.905137 8.915007 9.277549 20 C 7.345730 5.317536 5.269180 4.933169 5.495830 21 C 8.312718 6.334470 6.497550 6.138699 6.788451 22 C 9.181308 7.409122 7.562032 7.335755 7.902760 23 C 9.185338 7.609071 7.601186 7.532360 7.942720 24 C 8.317323 6.786484 6.583964 6.592405 6.877238 25 C 7.354868 5.599166 5.334735 5.232504 5.566592 26 C 3.216502 2.511401 1.526196 2.537988 3.006647 27 C 3.576688 3.563474 2.531912 3.630052 3.686135 28 C 4.217170 4.698428 3.805991 4.780981 4.692756 29 C 4.543386 5.059424 4.349467 5.134413 5.135685 30 C 4.259748 4.380795 3.848671 4.428277 4.669267 31 C 3.604186 3.107336 2.563101 3.124830 3.632431 32 H 3.128625 4.454071 5.200965 6.624611 7.603581 33 H 1.080638 2.860863 3.519111 4.817760 5.829564 34 H 4.300565 2.633918 1.925178 2.515039 3.107396 35 H 4.894027 2.756435 2.167198 1.092603 2.155801 36 H 8.136065 5.727659 5.870971 4.953728 5.687112 37 H 8.550344 6.477422 6.781733 6.302528 7.069054 38 H 10.009105 8.260539 8.517922 8.265915 8.884702 39 H 8.570576 7.253336 6.931631 7.069074 7.214235 40 H 6.821160 5.133841 4.631708 4.609468 4.785366 41 H 3.858092 3.799425 2.721916 3.871795 3.835680 42 H 5.367123 6.103639 5.432265 6.186745 6.104963 43 H 4.928282 5.063919 4.697656 5.102092 5.382882 44 H 2.751332 1.090918 2.188858 2.817122 4.234517 45 H 3.312705 1.090607 2.180993 2.755744 4.191783 46 H 5.994924 4.213017 2.775168 2.167287 1.091772 47 H 6.796110 4.718890 3.511462 2.173553 1.092633 48 H 5.799646 4.243965 2.822709 2.173375 1.092319 16 17 18 19 20 16 C 0.000000 17 C 2.432175 0.000000 18 C 2.226324 1.365919 0.000000 19 C 7.736829 6.615101 5.704500 0.000000 20 C 3.596058 2.537523 1.474774 4.229830 0.000000 21 C 4.716920 3.036098 2.503700 3.720635 1.399592 22 C 5.972773 4.412380 3.775637 2.454066 2.420611 23 C 6.317453 5.203816 4.268377 1.436137 2.793695 24 C 5.537250 4.937692 3.764147 2.455496 2.420102 25 C 4.154397 3.755254 2.486256 3.722452 1.399131 26 C 3.866608 6.242818 5.754568 10.282030 6.760438 27 C 4.885258 7.246934 6.567693 10.532279 7.383052 28 C 6.141291 8.539876 7.921613 11.870825 8.765016 29 C 6.585574 8.989159 8.557475 12.909320 9.551797 30 C 5.871924 8.206415 7.956134 12.715033 9.086072 31 C 4.524400 6.839930 6.597406 11.468097 7.751203 32 H 6.774174 7.957563 7.052738 8.817872 7.121521 33 H 5.701552 7.617158 7.188053 11.214306 8.035766 34 H 2.487101 4.230411 3.210679 7.090677 3.800944 35 H 2.119608 4.263395 4.327878 9.794835 5.699073 36 H 3.490970 1.079654 2.207287 6.609242 2.937675 37 H 4.822098 2.755065 2.728289 4.586168 2.159827 38 H 6.860786 5.079784 4.649936 2.672713 3.404113 39 H 6.179277 5.874399 4.633302 2.675234 3.403449 40 H 3.774485 4.019703 2.683990 4.596780 2.149216 41 H 4.908654 7.154254 6.300274 9.778980 6.929036 42 H 7.651333 10.057267 9.635785 13.929526 10.624324 43 H 6.513287 8.760330 8.651293 13.602050 9.856061 44 H 3.364913 5.100155 4.956923 9.801821 6.065861 45 H 2.568438 3.917311 3.500237 8.041236 4.420139 46 H 2.772247 4.813553 4.207632 8.592513 5.106566 47 H 2.698897 4.504159 4.415759 9.459861 5.607476 48 H 3.440111 5.718156 5.414387 10.252745 6.540284 21 22 23 24 25 21 C 0.000000 22 C 1.385554 0.000000 23 C 2.408041 1.399157 0.000000 24 C 2.786653 2.423846 1.398580 0.000000 25 C 2.412616 2.787727 2.408688 1.386181 0.000000 26 C 8.013324 9.053808 9.017431 7.926608 6.721340 27 C 8.694438 9.601477 9.367000 8.164397 7.084991 28 C 10.077663 10.985468 10.729405 9.507272 8.451384 29 C 10.826211 11.833665 11.705112 10.538903 9.401739 30 C 10.295007 11.402334 11.435812 10.363529 9.137746 31 C 8.936912 10.068061 10.160400 9.137858 7.880403 32 H 7.866758 8.298279 8.033279 7.295533 6.809932 33 H 9.035096 9.989388 10.047312 9.157515 8.112874 34 H 5.114296 5.997766 5.838574 4.730308 3.554230 35 H 6.792591 8.061636 8.388928 7.537083 6.164087 36 H 2.942325 4.260553 5.270276 5.276429 4.277054 37 H 1.084690 2.134246 3.386461 3.871065 3.400008 38 H 2.148063 1.083985 2.155245 3.405051 3.871674 39 H 3.870666 3.405186 2.154733 1.084026 2.148192 40 H 3.393436 3.871308 3.392268 2.143888 1.083598 41 H 8.259352 9.051527 8.684982 7.429829 6.452087 42 H 11.904634 12.901181 12.745139 11.559562 10.443936 43 H 11.017356 12.176837 12.294219 11.268752 10.010357 44 H 7.000577 8.155030 8.480663 7.729015 6.503529 45 H 5.335883 6.428333 6.731756 6.032365 4.856134 46 H 6.466160 7.451729 7.321174 6.158790 4.928095 47 H 6.814988 7.969655 8.109764 7.133600 5.818764 48 H 7.845925 8.947597 8.940469 7.825712 6.543666 26 27 28 29 30 26 C 0.000000 27 C 1.393486 0.000000 28 C 2.406100 1.385615 0.000000 29 C 2.823769 2.428189 1.385283 0.000000 30 C 2.442398 2.786117 2.382133 1.390366 0.000000 31 C 1.394694 2.379196 2.721818 2.393472 1.384086 32 H 5.593441 5.534281 6.330525 7.105722 7.152994 33 H 3.019869 3.470181 3.845470 3.858688 3.447937 34 H 3.197841 3.606696 4.991604 5.875734 5.636268 35 H 2.754137 4.036231 4.995076 5.050108 4.094148 36 H 7.295897 8.321708 9.609354 10.027658 9.200073 37 H 8.305028 9.126335 10.494344 11.127830 10.472454 38 H 10.023850 10.616018 12.000554 12.818297 12.341293 39 H 8.158905 8.213302 9.504375 10.629309 10.594924 40 H 5.918614 6.168116 7.513234 8.512950 8.339931 41 H 2.144858 1.081631 2.146939 3.402998 3.867641 42 H 3.906726 3.403307 2.146098 1.083175 2.163143 43 H 3.409258 3.869093 3.379072 2.163225 1.083497 44 H 2.740165 3.975991 4.909086 4.966133 4.040765 45 H 3.460763 4.470348 5.690347 6.117422 5.424978 46 H 3.333225 3.681583 4.778809 5.485948 5.257743 47 H 4.013833 4.746773 5.674590 6.000285 5.437232 48 H 2.671173 3.207035 3.963242 4.282093 3.889758 31 32 33 34 35 31 C 0.000000 32 H 6.445942 0.000000 33 H 2.996685 4.159747 0.000000 34 H 4.437105 4.939753 4.869657 0.000000 35 H 2.818322 7.125837 4.747637 3.513726 0.000000 36 H 7.836375 8.765709 8.550536 5.269081 5.208782 37 H 9.093165 8.318007 9.210029 5.642290 6.802782 38 H 10.992911 9.038691 10.823534 7.017123 8.929160 39 H 9.444517 7.353145 9.433215 5.014719 8.076472 40 H 7.139838 6.469067 7.535053 2.781794 5.624265 41 H 3.366516 5.177288 4.033142 3.162762 4.519372 42 H 3.386871 7.870864 4.620911 6.928482 6.058198 43 H 2.134839 7.949129 3.989824 6.558198 4.566132 44 H 2.807706 5.157496 2.724668 3.622840 2.577299 45 H 4.108413 4.585970 3.808691 2.526553 3.065654 46 H 4.264083 7.361584 6.146388 2.675867 3.060804 47 H 4.441120 8.569504 6.762736 3.925043 2.517600 48 H 3.087324 7.837856 5.632431 3.766628 2.474391 36 37 38 39 40 36 H 0.000000 37 H 2.338822 0.000000 38 H 4.728115 2.460336 0.000000 39 H 6.286927 4.955030 4.298864 0.000000 40 H 4.741854 4.295186 4.955262 2.475036 0.000000 41 H 8.229964 8.803057 10.088345 7.376194 5.490766 42 H 11.091764 12.210982 13.890126 11.609726 9.535614 43 H 9.704328 11.110548 13.083700 11.552986 9.254515 44 H 5.990798 6.998203 8.950630 8.256250 6.085188 45 H 4.823532 5.433624 7.239526 6.611069 4.565620 46 H 5.824971 6.904879 8.480242 6.379004 4.037387 47 H 5.396644 7.008918 8.906084 7.543038 5.144268 48 H 6.716182 8.127268 9.939247 8.087445 5.699577 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950684 2.521457 0.000000 44 H 4.457502 5.962510 4.521369 0.000000 45 H 4.539109 7.172253 6.079032 1.773637 0.000000 46 H 3.519964 6.447492 6.092859 4.761678 4.400261 47 H 4.914464 6.921657 6.018893 4.921236 4.846921 48 H 3.562582 5.184869 4.589757 4.430181 4.751063 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772143 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329357 0.0729424 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6041752679 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5617253605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000137 0.000031 -0.000026 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.99D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3650 731. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3046 2475. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 5 cycles NFock= 5 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 -0.000001675 0.000001536 0.000004531 2 9 0.000004750 0.000002036 -0.000000604 3 9 0.000011475 -0.000004595 -0.000006537 4 8 0.000006022 -0.000008296 0.000011919 5 7 0.000002163 -0.000015791 -0.000005835 6 7 -0.000008500 -0.000001352 0.000005274 7 7 0.000005573 0.000002130 -0.000008774 8 7 0.000000377 -0.000003948 -0.000002932 9 7 0.000010416 -0.000007252 0.000010247 10 6 0.000001586 0.000003682 0.000002157 11 6 -0.000013127 0.000001538 0.000004491 12 6 0.000004197 0.000001716 -0.000002316 13 6 -0.000005678 0.000009743 0.000012655 14 6 -0.000006915 -0.000001377 -0.000002439 15 6 -0.000005605 0.000008879 -0.000004329 16 6 -0.000005467 0.000002699 -0.000004674 17 6 -0.000002337 -0.000002929 -0.000005954 18 6 0.000000505 0.000000256 0.000009580 19 6 -0.000014889 0.000004890 -0.000023819 20 6 -0.000006410 0.000006221 -0.000006935 21 6 -0.000005351 -0.000002109 0.000006665 22 6 0.000006264 -0.000002734 0.000008789 23 6 -0.000001768 0.000000485 0.000008085 24 6 0.000008906 -0.000007037 0.000004743 25 6 0.000006313 -0.000000975 -0.000008865 26 6 -0.000008233 -0.000002275 -0.000010246 27 6 0.000001547 0.000004163 -0.000003331 28 6 -0.000006741 0.000007829 0.000008507 29 6 -0.000009691 -0.000003089 -0.000004139 30 6 0.000001953 0.000002480 0.000002370 31 6 0.000001951 -0.000001164 0.000002195 32 1 0.000001489 -0.000001103 0.000001163 33 1 0.000005571 0.000001397 0.000004194 34 1 -0.000002337 0.000005810 -0.000014171 35 1 0.000008240 -0.000005815 0.000000956 36 1 -0.000001050 -0.000000893 0.000002331 37 1 0.000003482 -0.000002246 -0.000000636 38 1 0.000001119 -0.000001974 -0.000003285 39 1 -0.000002374 0.000000010 0.000001011 40 1 -0.000002067 -0.000001440 0.000002580 41 1 0.000002181 0.000001498 0.000000928 42 1 0.000001966 0.000003538 0.000001835 43 1 0.000002650 0.000001139 0.000003457 44 1 0.000003541 -0.000001147 0.000004250 45 1 -0.000000422 0.000002728 -0.000007648 46 1 0.000002977 -0.000001977 0.000000226 47 1 0.000003984 0.000006183 -0.000000545 48 1 -0.000000560 -0.000001064 0.000002874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023819 RMS 0.000005833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000016347 RMS 0.000003685 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= 8.37D-09 DEPred=-4.81D-10 R=-1.74D+01 Trust test=-1.74D+01 RLast= 8.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00001 0.00103 0.00162 0.00342 0.00379 Eigenvalues --- 0.00471 0.00547 0.00782 0.00969 0.01108 Eigenvalues --- 0.01286 0.01474 0.01601 0.01748 0.01817 Eigenvalues --- 0.01839 0.01975 0.01982 0.02083 0.02119 Eigenvalues --- 0.02140 0.02150 0.02187 0.02220 0.02278 Eigenvalues --- 0.02318 0.02359 0.02398 0.02563 0.02693 Eigenvalues --- 0.02860 0.03005 0.03514 0.03957 0.04232 Eigenvalues --- 0.04311 0.04766 0.04827 0.05210 0.05357 Eigenvalues --- 0.05547 0.05567 0.05608 0.06107 0.06835 Eigenvalues --- 0.07348 0.07628 0.08009 0.08628 0.10562 Eigenvalues --- 0.11076 0.11274 0.12231 0.12981 0.13700 Eigenvalues --- 0.14229 0.14524 0.14788 0.14953 0.15089 Eigenvalues --- 0.15536 0.15624 0.15690 0.15726 0.15956 Eigenvalues --- 0.16084 0.16765 0.17165 0.18141 0.19228 Eigenvalues --- 0.19607 0.20439 0.21053 0.21232 0.21875 Eigenvalues --- 0.22142 0.22443 0.22552 0.22662 0.23423 Eigenvalues --- 0.23624 0.24099 0.24571 0.25439 0.25885 Eigenvalues --- 0.26574 0.27585 0.28114 0.29370 0.30135 Eigenvalues --- 0.30268 0.31206 0.31538 0.32202 0.33098 Eigenvalues --- 0.33563 0.33923 0.34278 0.34458 0.34765 Eigenvalues --- 0.34863 0.35203 0.35395 0.35446 0.35517 Eigenvalues --- 0.35597 0.35710 0.35871 0.36270 0.36597 Eigenvalues --- 0.36771 0.37919 0.37994 0.38784 0.40777 Eigenvalues --- 0.41117 0.41952 0.42131 0.42320 0.42927 Eigenvalues --- 0.43715 0.44911 0.46165 0.46473 0.46654 Eigenvalues --- 0.47438 0.47935 0.48176 0.48760 0.49613 Eigenvalues --- 0.50212 0.50937 0.53564 0.55059 0.57144 Eigenvalues --- 0.59612 0.63019 1.25748 Eigenvalue 1 is 5.11D-06 Eigenvector: D65 D63 D67 D7 D19 1 0.28844 0.28660 0.25538 -0.17876 0.17830 D18 D66 D64 D6 D17 1 0.17723 0.16412 0.16228 -0.16131 0.15947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 190 189 188 187 186 RFO step: Lambda=-6.12380369D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02027 0.32369 -0.06970 -0.01325 0.73899 Iteration 1 RMS(Cart)= 0.00039137 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27943 0.00000 0.00002 0.00004 0.00006 3.27949 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56286 0.00000 -0.00001 -0.00002 -0.00002 2.56283 R4 2.53566 0.00001 0.00003 0.00001 0.00005 2.53571 R5 2.64893 0.00000 0.00002 0.00003 0.00005 2.64898 R6 1.83717 -0.00001 -0.00002 -0.00002 -0.00004 1.83712 R7 2.55465 0.00000 -0.00001 0.00001 -0.00001 2.55464 R8 2.54389 0.00000 -0.00001 -0.00002 -0.00003 2.54386 R9 2.73072 -0.00001 -0.00003 0.00002 -0.00001 2.73071 R10 2.49386 0.00001 0.00001 -0.00001 0.00000 2.49386 R11 2.56898 0.00000 0.00001 0.00001 0.00002 2.56900 R12 2.49256 0.00000 0.00001 0.00001 0.00002 2.49258 R13 2.46014 0.00001 0.00001 -0.00002 -0.00001 2.46012 R14 2.60671 0.00001 0.00002 0.00001 0.00003 2.60674 R15 2.19086 0.00002 0.00001 -0.00001 0.00000 2.19086 R16 2.04183 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04211 -0.00001 -0.00001 0.00001 0.00000 2.04210 R18 2.93611 -0.00001 -0.00004 -0.00004 -0.00008 2.93602 R19 2.06154 0.00000 -0.00001 0.00001 0.00000 2.06153 R20 2.06095 -0.00001 -0.00002 -0.00002 -0.00004 2.06091 R21 2.95612 0.00000 0.00000 0.00002 0.00002 2.95614 R22 2.88409 0.00001 0.00003 0.00003 0.00006 2.88415 R23 2.90149 -0.00001 -0.00002 0.00001 -0.00001 2.90148 R24 2.84625 0.00001 0.00002 0.00001 0.00004 2.84629 R25 2.06472 -0.00001 -0.00003 0.00000 -0.00002 2.06470 R26 2.06315 0.00000 0.00001 -0.00001 0.00001 2.06316 R27 2.06478 -0.00001 -0.00002 0.00001 -0.00001 2.06477 R28 2.06418 0.00000 -0.00001 0.00000 -0.00001 2.06418 R29 2.58121 0.00000 0.00000 0.00003 0.00004 2.58125 R30 2.04025 0.00000 0.00001 0.00001 0.00002 2.04027 R31 2.78692 0.00001 0.00001 0.00003 0.00004 2.78696 R32 2.71391 -0.00001 -0.00002 0.00002 0.00000 2.71390 R33 2.64485 0.00001 0.00003 0.00002 0.00004 2.64489 R34 2.64397 0.00001 0.00002 0.00003 0.00005 2.64403 R35 2.61832 0.00001 0.00002 -0.00001 0.00000 2.61832 R36 2.04977 0.00000 -0.00001 0.00000 0.00000 2.04976 R37 2.64402 0.00000 -0.00001 0.00002 0.00001 2.64404 R38 2.04844 0.00000 -0.00001 0.00000 -0.00001 2.04843 R39 2.64293 0.00000 0.00000 0.00000 -0.00001 2.64293 R40 2.61950 0.00001 0.00001 -0.00002 -0.00001 2.61950 R41 2.04851 0.00000 -0.00001 0.00001 0.00000 2.04851 R42 2.04770 0.00000 -0.00001 0.00001 0.00001 2.04771 R43 2.63331 0.00000 0.00001 -0.00001 0.00000 2.63330 R44 2.63559 -0.00001 -0.00002 -0.00002 -0.00003 2.63556 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00001 -0.00001 -0.00001 2.04398 R47 2.61781 0.00000 0.00001 0.00001 0.00002 2.61782 R48 2.62741 0.00000 -0.00001 0.00002 0.00001 2.62742 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 -0.00001 0.00001 0.00000 2.04751 A1 1.56224 0.00000 0.00001 0.00003 0.00003 1.56227 A2 1.86726 -0.00001 -0.00003 -0.00004 -0.00007 1.86720 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10679 0.00000 0.00002 0.00003 0.00006 2.10685 A5 2.26126 0.00000 -0.00001 -0.00003 -0.00005 2.26121 A6 1.78636 0.00000 0.00000 0.00001 0.00000 1.78637 A7 1.78504 0.00000 -0.00001 0.00000 -0.00001 1.78503 A8 1.95883 0.00001 0.00002 0.00001 0.00003 1.95886 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01127 A10 2.12195 0.00000 -0.00001 0.00002 0.00001 2.12196 A11 2.14993 0.00000 0.00001 -0.00001 -0.00001 2.14993 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14401 0.00000 0.00003 0.00001 0.00004 2.14405 A14 2.20991 0.00000 -0.00003 -0.00001 -0.00004 2.20987 A15 1.95484 0.00000 0.00000 -0.00002 -0.00002 1.95482 A16 1.90602 0.00000 0.00000 0.00002 0.00002 1.90604 A17 1.85571 0.00000 0.00001 0.00002 0.00003 1.85573 A18 1.92851 0.00000 0.00002 -0.00002 0.00000 1.92851 A19 1.91803 0.00000 0.00000 0.00003 0.00002 1.91805 A20 1.89866 0.00000 -0.00003 -0.00002 -0.00005 1.89861 A21 1.91666 0.00000 0.00000 0.00002 0.00002 1.91668 A22 1.92923 0.00000 -0.00001 0.00001 0.00000 1.92923 A23 1.86682 0.00000 -0.00002 0.00005 0.00003 1.86685 A24 1.91666 0.00000 0.00001 0.00000 0.00001 1.91667 A25 1.90682 0.00000 -0.00002 -0.00006 -0.00007 1.90675 A26 1.92699 0.00000 0.00002 -0.00001 0.00001 1.92700 A27 1.94221 -0.00001 -0.00002 0.00001 -0.00001 1.94220 A28 1.92727 0.00000 0.00002 0.00003 0.00004 1.92731 A29 1.88482 0.00000 -0.00001 0.00003 0.00002 1.88484 A30 1.91552 0.00000 0.00003 -0.00005 -0.00001 1.91551 A31 1.90364 0.00000 -0.00002 0.00000 -0.00002 1.90362 A32 1.88922 0.00000 0.00000 -0.00002 -0.00002 1.88920 A33 1.92019 0.00000 0.00001 -0.00003 -0.00002 1.92018 A34 1.92795 0.00000 -0.00002 0.00000 -0.00002 1.92793 A35 1.92803 0.00000 0.00001 0.00003 0.00004 1.92807 A36 1.89995 0.00000 0.00000 0.00000 0.00001 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 -0.00001 1.89194 A39 1.98442 -0.00001 -0.00002 -0.00002 -0.00004 1.98437 A40 2.14168 0.00001 0.00003 -0.00002 0.00001 2.14169 A41 2.15702 0.00000 -0.00001 0.00004 0.00003 2.15706 A42 1.92614 0.00000 0.00001 -0.00003 -0.00002 1.92611 A43 2.11201 0.00000 0.00000 0.00004 0.00004 2.11205 A44 2.24477 0.00000 -0.00001 -0.00001 -0.00002 2.24475 A45 1.99305 -0.00001 -0.00002 0.00002 0.00000 1.99305 A46 2.08164 0.00000 0.00000 0.00001 0.00000 2.08165 A47 2.20842 0.00000 0.00002 -0.00002 0.00000 2.20842 A48 2.11426 0.00001 0.00002 0.00001 0.00003 2.11429 A49 2.09035 0.00000 -0.00001 -0.00002 -0.00002 2.09033 A50 2.07857 -0.00001 -0.00002 0.00001 0.00000 2.07856 A51 2.10680 0.00000 0.00001 -0.00002 -0.00001 2.10679 A52 2.09871 0.00000 0.00000 0.00003 0.00002 2.09873 A53 2.07750 0.00000 -0.00001 -0.00001 -0.00001 2.07748 A54 2.08924 0.00000 -0.00001 0.00000 -0.00001 2.08923 A55 2.10112 0.00000 0.00001 -0.00001 0.00000 2.10112 A56 2.09278 0.00000 0.00000 0.00001 0.00001 2.09279 A57 2.09236 0.00000 0.00003 -0.00007 -0.00004 2.09233 A58 2.09508 -0.00001 -0.00005 0.00005 0.00000 2.09509 A59 2.09573 0.00000 0.00001 0.00002 0.00003 2.09577 A60 2.09010 0.00000 0.00000 -0.00002 -0.00002 2.09009 A61 2.09273 0.00000 -0.00001 0.00001 0.00001 2.09274 A62 2.10035 0.00000 0.00001 0.00000 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 -0.00001 0.00001 0.00000 2.08349 A65 2.09382 0.00000 0.00001 -0.00001 0.00000 2.09382 A66 2.09786 0.00000 0.00001 0.00003 0.00004 2.09790 A67 2.14017 0.00000 -0.00001 -0.00004 -0.00005 2.14012 A68 2.04462 0.00000 -0.00001 0.00001 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00000 2.10242 A72 2.07115 0.00000 -0.00001 0.00000 -0.00001 2.07114 A73 2.07570 0.00000 0.00001 -0.00001 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00001 0.00001 2.13634 A75 2.06360 0.00000 -0.00001 -0.00001 -0.00002 2.06358 A76 2.09939 0.00000 0.00000 0.00001 0.00000 2.09939 A77 2.12019 0.00000 0.00001 0.00001 0.00002 2.12021 A78 2.08110 0.00000 0.00001 0.00000 0.00001 2.08111 A79 2.11988 0.00000 0.00000 0.00000 0.00001 2.11989 A80 2.08221 0.00000 -0.00001 0.00000 -0.00001 2.08219 A81 2.08492 0.00000 0.00000 -0.00002 -0.00002 2.08490 A82 2.05093 0.00000 -0.00001 0.00002 0.00001 2.05094 A83 2.14729 0.00000 0.00001 0.00000 0.00001 2.14729 A84 3.14013 0.00000 -0.00003 -0.00011 -0.00014 3.14000 A85 3.14384 0.00000 -0.00001 0.00006 0.00004 3.14388 D1 -0.00064 0.00000 0.00000 0.00001 0.00000 -0.00063 D2 3.12910 0.00000 0.00000 -0.00013 -0.00013 3.12897 D3 0.00836 0.00000 0.00004 0.00001 0.00005 0.00841 D4 -3.11022 0.00000 -0.00002 0.00004 0.00002 -3.11019 D5 1.21034 0.00000 0.00015 -0.00023 -0.00008 1.21026 D6 -0.90707 0.00000 0.00014 -0.00025 -0.00011 -0.90717 D7 -3.00557 0.00000 0.00013 -0.00026 -0.00014 -3.00571 D8 0.00674 0.00000 -0.00007 -0.00004 -0.00010 0.00663 D9 3.08173 0.00000 0.00017 0.00001 0.00019 3.08191 D10 -0.00854 0.00000 0.00009 0.00004 0.00013 -0.00840 D11 3.13693 0.00000 0.00005 -0.00007 -0.00003 3.13691 D12 -3.07584 0.00000 -0.00018 -0.00002 -0.00019 -3.07603 D13 0.06963 0.00000 -0.00022 -0.00013 -0.00035 0.06927 D14 -1.60679 0.00000 -0.00021 0.00020 -0.00001 -1.60679 D15 2.53436 0.00000 -0.00023 0.00023 -0.00001 2.53435 D16 0.48854 0.00000 -0.00021 0.00023 0.00002 0.48856 D17 1.45339 0.00000 0.00009 0.00026 0.00035 1.45374 D18 -0.68865 0.00000 0.00006 0.00029 0.00035 -0.68830 D19 -2.73447 0.00000 0.00009 0.00029 0.00038 -2.73409 D20 -0.00303 0.00000 0.00002 0.00002 0.00004 -0.00299 D21 3.13172 0.00000 0.00004 -0.00002 0.00002 3.13174 D22 -0.00185 0.00000 0.00004 0.00000 0.00003 -0.00181 D23 -3.13648 0.00000 0.00001 0.00004 0.00005 -3.13642 D24 0.00613 0.00000 -0.00008 -0.00002 -0.00010 0.00604 D25 -3.13951 0.00000 -0.00003 0.00010 0.00007 -3.13945 D26 -0.00730 0.00000 -0.00003 -0.00002 -0.00005 -0.00735 D27 -3.13691 0.00000 -0.00004 0.00012 0.00008 -3.13683 D28 0.01415 0.00000 0.00007 0.00003 0.00009 0.01424 D29 -3.13902 0.00000 0.00006 -0.00006 -0.00001 -3.13903 D30 0.92558 0.00000 0.00003 0.00016 0.00019 0.92577 D31 3.05051 0.00000 0.00003 0.00018 0.00021 3.05073 D32 -1.11681 0.00000 0.00006 0.00013 0.00019 -1.11663 D33 3.05481 0.00000 0.00004 0.00016 0.00020 3.05501 D34 -1.10344 0.00000 0.00005 0.00018 0.00022 -1.10322 D35 1.01242 0.00000 0.00007 0.00012 0.00020 1.01261 D36 -1.13297 0.00000 0.00002 0.00014 0.00016 -1.13281 D37 0.99196 0.00000 0.00002 0.00016 0.00018 0.99214 D38 3.10782 0.00000 0.00005 0.00010 0.00015 3.10798 D39 -1.02876 0.00000 -0.00007 0.00013 0.00006 -1.02870 D40 1.10304 0.00000 -0.00003 0.00010 0.00007 1.10311 D41 -3.11758 0.00000 -0.00003 0.00011 0.00008 -3.11750 D42 3.13702 0.00000 -0.00008 0.00011 0.00003 3.13705 D43 -1.01436 0.00000 -0.00004 0.00008 0.00004 -1.01433 D44 1.04820 0.00000 -0.00004 0.00008 0.00005 1.04825 D45 1.03332 0.00000 -0.00008 0.00019 0.00011 1.03343 D46 -3.11806 0.00000 -0.00004 0.00015 0.00011 -3.11795 D47 -1.05550 0.00000 -0.00004 0.00016 0.00012 -1.05537 D48 -0.03554 0.00000 -0.00014 -0.00015 -0.00029 -0.03583 D49 -3.14112 0.00000 0.00005 -0.00008 -0.00002 -3.14114 D50 2.03812 0.00000 -0.00015 -0.00014 -0.00029 2.03783 D51 -1.06745 0.00000 0.00004 -0.00006 -0.00002 -1.06748 D52 -2.13549 0.00000 -0.00013 -0.00018 -0.00031 -2.13580 D53 1.04212 0.00000 0.00006 -0.00011 -0.00005 1.04208 D54 1.00212 0.00000 0.00006 0.00012 0.00018 1.00230 D55 3.10017 0.00000 0.00006 0.00011 0.00017 3.10034 D56 -1.08988 0.00000 0.00005 0.00012 0.00017 -1.08971 D57 -1.13646 0.00000 0.00003 0.00011 0.00014 -1.13632 D58 0.96159 0.00000 0.00003 0.00009 0.00013 0.96171 D59 3.05472 0.00000 0.00002 0.00011 0.00013 3.05485 D60 3.07972 0.00000 0.00002 0.00016 0.00019 3.07991 D61 -1.10541 0.00000 0.00002 0.00015 0.00017 -1.10523 D62 0.98772 0.00000 0.00001 0.00017 0.00018 0.98790 D63 2.36328 0.00000 0.00003 0.00040 0.00043 2.36371 D64 -0.79134 0.00000 0.00004 0.00025 0.00028 -0.79106 D65 -1.77249 0.00000 0.00003 0.00041 0.00044 -1.77205 D66 1.35608 0.00000 0.00004 0.00025 0.00030 1.35637 D67 0.30341 0.00000 0.00003 0.00036 0.00039 0.30380 D68 -2.85121 0.00000 0.00004 0.00021 0.00025 -2.85097 D69 -0.01433 0.00000 -0.00007 -0.00002 -0.00009 -0.01442 D70 3.13983 0.00000 -0.00006 0.00008 0.00002 3.13985 D71 3.10201 0.00000 0.00000 -0.00006 -0.00006 3.10195 D72 -0.02701 0.00000 0.00001 0.00004 0.00005 -0.02696 D73 2.82945 0.00000 -0.00002 0.00004 0.00002 2.82947 D74 -0.31142 0.00000 -0.00003 0.00003 0.00000 -0.31142 D75 -0.32529 0.00000 -0.00003 -0.00006 -0.00009 -0.32538 D76 2.81703 0.00000 -0.00004 -0.00007 -0.00011 2.81692 D77 3.12943 0.00000 0.00001 -0.00003 -0.00002 3.12941 D78 -0.03277 0.00000 -0.00001 -0.00008 -0.00009 -0.03286 D79 -0.01288 0.00000 0.00002 -0.00002 0.00000 -0.01288 D80 3.10810 0.00000 0.00000 -0.00007 -0.00007 3.10803 D81 -3.13304 0.00000 0.00001 0.00005 0.00006 -3.13298 D82 0.00341 0.00000 -0.00002 0.00002 0.00000 0.00340 D83 0.00926 0.00000 0.00000 0.00004 0.00004 0.00930 D84 -3.13748 0.00000 -0.00003 0.00001 -0.00002 -3.13750 D85 0.00731 0.00000 -0.00003 -0.00001 -0.00004 0.00727 D86 3.13869 0.00000 0.00000 -0.00003 -0.00003 3.13866 D87 -3.11392 0.00000 -0.00001 0.00004 0.00003 -3.11389 D88 0.01746 0.00000 0.00002 0.00002 0.00003 0.01750 D89 3.14006 0.00000 0.00005 -0.00005 -0.00001 3.14006 D90 0.00200 0.00000 0.00001 0.00002 0.00003 0.00203 D91 0.00863 0.00000 0.00002 -0.00003 -0.00001 0.00862 D92 -3.12943 0.00000 -0.00002 0.00005 0.00003 -3.12940 D93 3.13956 0.00000 -0.00003 0.00007 0.00005 3.13961 D94 0.00021 0.00000 -0.00002 0.00006 0.00004 0.00025 D95 -0.00556 0.00000 0.00001 0.00000 0.00001 -0.00556 D96 3.13827 0.00000 0.00001 -0.00001 0.00000 3.13827 D97 -0.00014 0.00000 -0.00001 -0.00003 -0.00004 -0.00018 D98 -3.13655 0.00000 0.00002 0.00000 0.00002 -3.13653 D99 3.13920 0.00000 -0.00002 -0.00002 -0.00004 3.13916 D100 0.00279 0.00000 0.00002 0.00001 0.00003 0.00281 D101 -3.10674 0.00000 0.00011 0.00004 0.00015 -3.10659 D102 0.02485 0.00000 0.00007 0.00002 0.00009 0.02494 D103 0.00076 0.00000 -0.00007 -0.00003 -0.00010 0.00066 D104 3.13235 0.00000 -0.00010 -0.00006 -0.00016 3.13219 D105 -0.02611 0.00000 -0.00008 0.00001 -0.00008 -0.02619 D106 3.10474 0.00000 -0.00014 -0.00005 -0.00019 3.10455 D107 -3.13272 0.00000 0.00010 0.00008 0.00018 -3.13254 D108 -0.00187 0.00000 0.00004 0.00003 0.00007 -0.00180 D109 3.14064 0.00000 0.00003 0.00001 0.00004 3.14069 D110 0.00092 0.00000 0.00002 0.00002 0.00004 0.00096 D111 0.00914 0.00000 0.00007 0.00003 0.00011 0.00924 D112 -3.13059 0.00000 0.00006 0.00005 0.00010 -3.13049 D113 -3.14124 0.00000 0.00004 0.00001 0.00005 -3.14119 D114 -0.00099 0.00000 -0.00010 0.00004 -0.00006 -0.00105 D115 -0.00152 0.00000 0.00006 0.00000 0.00006 -0.00146 D116 3.13874 0.00000 -0.00008 0.00002 -0.00006 3.13868 D117 0.00042 0.00000 -0.00008 0.00000 -0.00009 0.00033 D118 3.14144 0.00000 -0.00011 -0.00001 -0.00011 3.14132 D119 -3.13981 0.00000 0.00006 -0.00003 0.00003 -3.13979 D120 0.00120 0.00000 0.00004 -0.00003 0.00001 0.00120 D121 3.13233 0.00000 -0.00002 -0.00006 -0.00008 3.13225 D122 0.00129 0.00000 0.00004 -0.00001 0.00003 0.00132 D123 -0.00869 0.00000 0.00000 -0.00006 -0.00006 -0.00875 D124 -3.13973 0.00000 0.00006 -0.00001 0.00005 -3.13968 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001954 0.000006 NO RMS Displacement 0.000391 0.000004 NO Predicted change in Energy=-9.319642D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988595 7.924707 6.666552 2 9 0 -2.032049 10.800085 2.837754 3 9 0 2.387480 9.510690 -0.021677 4 8 0 1.076062 8.398446 4.442422 5 7 0 1.120638 11.153654 5.092708 6 7 0 2.126421 10.890648 5.956857 7 7 0 2.739752 12.499743 4.489125 8 7 0 -0.505101 7.357932 6.483597 9 7 0 3.778924 4.284997 11.995204 10 6 0 3.068820 11.722385 5.554749 11 6 0 1.508143 12.107825 4.225803 12 6 0 -0.106929 10.392483 5.135222 13 6 0 -0.065884 9.167886 4.179926 14 6 0 -1.360386 8.308887 4.362932 15 6 0 -1.357661 7.090847 3.428153 16 6 0 -1.491041 7.853049 5.792529 17 6 0 -2.205540 7.240321 8.035253 18 6 0 -0.886453 7.012465 7.763455 19 6 0 2.992777 4.750164 11.281275 20 6 0 0.112974 6.438030 8.683343 21 6 0 -0.104336 6.415554 10.065801 22 6 0 0.834292 5.860690 10.920708 23 6 0 2.016430 5.324521 10.398470 24 6 0 2.249181 5.351508 9.019660 25 6 0 1.301699 5.905196 8.172785 26 6 0 0.048659 9.657489 2.738905 27 6 0 1.174558 9.344762 1.979727 28 6 0 1.292096 9.826751 0.685975 29 6 0 0.322146 10.623176 0.099514 30 6 0 -0.806662 10.942171 0.845953 31 6 0 -0.922029 10.458276 2.137552 32 1 0 4.026798 11.774998 6.051707 33 1 0 0.868315 12.478660 3.437847 34 1 0 0.945861 7.984728 5.312473 35 1 0 -2.220330 8.939490 4.125051 36 1 0 -2.753472 7.027283 8.940824 37 1 0 -1.005033 6.851430 10.484495 38 1 0 0.661810 5.848527 11.990811 39 1 0 3.167415 4.938087 8.618363 40 1 0 1.476364 5.923682 7.103513 41 1 0 1.956168 8.733487 2.410247 42 1 0 0.450559 10.983521 -0.913866 43 1 0 -1.597250 11.561361 0.439089 44 1 0 -0.943305 11.045874 4.882925 45 1 0 -0.223121 10.055451 6.165894 46 1 0 -0.469918 6.481973 3.610252 47 1 0 -2.246662 6.478289 3.596334 48 1 0 -1.351950 7.410831 2.383771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882876 0.000000 3 F 8.726393 5.419513 0.000000 4 O 4.657534 4.243016 4.783836 0.000000 5 N 5.457920 3.892206 5.519163 2.831260 0.000000 6 N 5.955154 5.199027 6.141279 3.099651 1.351860 7 N 7.647621 5.327847 5.422718 4.426136 2.190387 8 N 2.553910 5.241389 7.437740 2.783727 4.357191 9 N 9.351008 12.651983 13.177611 9.015012 10.094028 10 C 7.235382 5.852484 6.037578 4.031988 2.081430 11 C 6.608812 4.021172 5.055634 3.740737 1.346152 12 C 4.091319 3.024994 5.795968 2.419840 1.445029 13 C 4.033739 2.886400 4.877497 1.401779 2.486822 14 C 2.846986 2.997227 5.891997 2.439388 3.844575 15 C 3.720551 3.815995 5.637645 2.943053 5.041737 16 C 1.735431 4.208136 7.183014 2.951315 4.266687 17 C 1.718983 6.302065 9.548012 5.001860 5.919140 18 C 2.540548 6.318306 8.807272 4.098983 5.320785 19 C 8.194523 11.538781 12.279484 7.984589 9.099887 20 C 3.987153 7.602602 9.507470 4.770344 6.012084 21 C 4.706526 8.670920 10.841874 6.078453 6.977235 22 C 6.080500 9.896852 11.639187 6.961813 7.878010 23 C 6.763021 10.175284 11.235709 6.768147 7.932991 24 C 6.292278 9.286112 9.953074 5.622378 7.096440 25 C 4.975318 7.970970 9.018188 4.492528 6.088183 26 C 5.258694 2.375846 3.621111 2.354297 2.987983 27 C 6.427654 3.624432 2.346131 2.640091 3.600785 28 C 7.596670 4.077679 1.341839 4.024627 4.605363 29 C 7.833820 3.615451 2.349025 4.937476 5.084387 30 C 6.909798 2.342869 3.606170 4.790593 4.668420 31 C 5.585831 1.356193 4.063624 3.680719 3.659097 32 H 8.026115 6.927451 6.685839 4.764215 3.122741 33 H 6.785188 3.404385 4.804687 4.207193 2.134917 34 H 4.161380 4.787319 5.732363 0.972164 3.181342 35 H 2.842402 2.270329 6.225233 3.355540 4.123221 36 H 2.456209 7.211238 10.626529 6.064737 6.844243 37 H 4.434313 8.667139 11.356076 6.575018 7.217962 38 H 6.781129 10.749570 12.676326 7.978211 8.714282 39 H 7.115190 9.737191 9.806492 5.812601 7.433224 40 H 4.912322 7.367834 8.029016 3.655968 5.614489 41 H 6.574264 4.512146 2.589271 2.239772 3.708223 42 H 8.868307 4.502404 2.591697 5.980275 6.046230 43 H 7.344549 2.553857 4.505067 5.759975 5.404564 44 H 4.135967 2.329915 6.124218 3.358685 2.077375 45 H 3.526837 3.860468 6.737807 2.721010 2.040457 46 H 4.214996 4.656511 5.525283 2.599121 5.152878 47 H 3.474022 4.393111 6.615190 3.929805 5.952890 48 H 4.613555 3.486499 4.917207 3.332967 5.240301 6 7 8 9 10 6 N 0.000000 7 N 2.262653 0.000000 8 N 4.436490 6.398844 0.000000 9 N 9.100935 11.176008 7.627163 0.000000 10 C 1.319695 1.359458 5.717003 9.863997 0.000000 11 C 2.204617 1.319014 5.631365 11.256850 2.085755 12 C 2.431276 3.600219 3.344422 9.972994 3.468432 13 C 3.306296 4.366746 2.962389 9.985176 4.271063 14 C 4.622110 5.864327 2.476499 10.042698 5.717540 15 C 5.742095 6.868086 3.183383 10.375532 6.750355 16 C 4.726525 6.417962 1.301842 8.886884 5.985034 17 C 6.034111 8.043162 2.304987 7.760733 7.352596 18 C 5.232733 7.347164 1.379425 6.863857 6.534976 19 C 8.173465 10.307924 6.484853 1.159355 9.022790 20 C 5.595846 7.825330 2.463152 5.389171 6.815389 21 C 6.471952 8.729577 3.725705 4.831313 7.653820 22 C 7.184002 9.437852 4.870694 3.508306 8.255065 23 C 7.121923 9.323484 5.081250 2.595488 8.093319 24 C 6.330710 8.477244 4.247754 3.511613 7.298320 25 C 5.517719 7.689303 2.868505 4.834520 6.619404 26 C 4.024052 4.287617 4.429146 11.333915 4.616725 27 C 4.371884 4.324444 5.201306 11.519276 4.692771 28 C 5.441523 4.868731 6.552663 12.837212 5.518617 29 C 6.134772 5.351169 7.218218 13.915074 6.205810 30 C 5.892960 5.317498 6.687357 13.771397 6.148241 31 C 4.905822 4.806883 5.354818 12.545184 5.403896 32 H 2.098215 2.150210 6.343115 9.564869 1.080488 33 H 3.232649 2.146603 6.114304 12.199841 3.145703 34 H 3.202081 4.927606 1.967154 8.146972 4.305314 35 H 5.104583 6.116401 3.317541 10.935935 6.145213 36 H 6.902390 8.940970 3.347008 7.715023 8.210272 37 H 6.827941 9.048277 4.063701 5.635163 8.038960 38 H 7.998541 10.238740 5.828326 3.487270 9.039844 39 H 6.603050 8.626247 4.888788 3.493355 7.444605 40 H 5.138885 7.188585 2.523405 5.649399 6.209633 41 H 4.154609 4.372690 4.954006 10.723009 4.478772 42 H 7.072763 6.060664 8.293410 14.919529 7.017421 43 H 6.690392 6.007740 7.442962 14.676258 6.925902 44 H 3.255862 3.979161 4.044143 10.890061 4.123853 45 H 2.502318 4.191030 2.730762 9.126630 3.740193 46 H 5.628849 6.876624 3.004106 9.653331 6.615561 47 H 6.645663 7.868883 3.484694 10.566894 7.719475 48 H 6.080718 6.860872 4.186707 11.334741 6.941744 11 12 13 14 15 11 C 0.000000 12 C 2.525450 0.000000 13 C 3.335102 1.553677 0.000000 14 C 4.762268 2.551266 1.564323 0.000000 15 C 5.832593 3.921634 2.558894 1.535396 0.000000 16 C 5.436254 2.965897 2.521975 1.506190 2.487774 17 C 7.210822 4.769746 4.812191 3.916895 4.686856 18 C 6.649193 4.351987 4.261555 3.669997 4.361539 19 C 10.301407 8.900444 8.905102 8.915043 9.277749 20 C 7.345933 5.317445 5.269238 4.933239 5.495995 21 C 8.313099 6.334555 6.497718 6.138818 6.788609 22 C 9.181641 7.409109 7.562143 7.335851 7.902932 23 C 9.185498 7.608855 7.601169 7.532399 7.942903 24 C 8.317332 6.786128 6.583866 6.592433 6.877467 25 C 7.354855 5.598818 5.334637 5.232533 5.566821 26 C 3.216381 2.511326 1.526228 2.538031 3.006734 27 C 3.576402 3.563295 2.531967 3.630240 3.686489 28 C 4.216676 4.698204 3.806035 4.781169 4.693178 29 C 4.542800 5.059217 4.349506 5.134548 5.136043 30 C 4.259162 4.380595 3.848664 4.428311 4.669481 31 C 3.603824 3.107208 2.563081 3.124795 3.632493 32 H 3.128629 4.454098 5.201023 6.624774 7.603729 33 H 1.080635 2.860824 3.519180 4.817665 5.829544 34 H 4.300807 2.633832 1.925138 2.515051 3.107394 35 H 4.893875 2.756465 2.167213 1.092590 2.155771 36 H 8.136626 5.728121 5.871240 4.953816 5.686991 37 H 8.550846 6.477683 6.782003 6.302697 7.069203 38 H 10.009517 8.260605 8.518075 8.266025 8.884860 39 H 8.570467 7.252864 6.931461 7.069085 7.214497 40 H 6.820986 5.133340 4.631496 4.609462 4.785629 41 H 3.857866 3.799227 2.721978 3.872053 3.836126 42 H 5.366447 6.103408 5.432307 6.186905 6.105382 43 H 4.927605 5.063694 4.697624 5.102082 5.383067 44 H 2.751208 1.090916 2.188816 2.816993 4.234418 45 H 3.312622 1.090585 2.180955 2.755817 4.191811 46 H 5.995151 4.213002 2.775230 2.167273 1.091776 47 H 6.796063 4.718851 3.511454 2.173534 1.092628 48 H 5.799566 4.243914 2.822654 2.173396 1.092316 16 17 18 19 20 16 C 0.000000 17 C 2.432233 0.000000 18 C 2.226355 1.365937 0.000000 19 C 7.736849 6.615137 5.704515 0.000000 20 C 3.596101 2.537558 1.474796 4.229823 0.000000 21 C 4.717011 3.036186 2.503759 3.720619 1.399614 22 C 5.972845 4.412461 3.775685 2.454044 2.420624 23 C 6.317475 5.203856 4.268394 1.436135 2.793690 24 C 5.537267 4.937733 3.764177 2.455495 2.420127 25 C 4.154412 3.755290 2.486283 3.722439 1.399160 26 C 3.866692 6.243030 5.754710 10.282108 6.760577 27 C 4.885497 7.247284 6.568019 10.532570 7.383394 28 C 6.141518 8.540197 7.921931 11.871159 8.765366 29 C 6.585718 8.989376 8.557683 12.909544 9.552033 30 C 5.871940 8.206497 7.956180 12.715055 9.086127 31 C 4.524361 6.839994 6.597398 11.468039 7.751193 32 H 6.774614 7.958630 7.053498 8.818496 7.122271 33 H 5.701523 7.617409 7.188141 11.214381 8.035855 34 H 2.487224 4.230722 3.210916 7.090759 3.801150 35 H 2.119600 4.263459 4.327891 9.794819 5.699091 36 H 3.491042 1.079663 2.207301 6.609263 2.937691 37 H 4.822239 2.755221 2.728379 4.586138 2.159858 38 H 6.860872 5.079884 4.649990 2.672686 3.404126 39 H 6.179284 5.874432 4.633331 2.675241 3.403478 40 H 3.774471 4.019714 2.684004 4.596775 2.149244 41 H 4.908998 7.154723 6.300734 9.779395 6.929519 42 H 7.651497 10.057492 9.636015 13.929791 10.624588 43 H 6.513232 8.760316 8.651245 13.601976 9.856020 44 H 3.364748 5.100260 4.956720 9.801407 6.065569 45 H 2.568579 3.917837 3.500282 8.040846 4.419983 46 H 2.772161 4.813327 4.207614 8.592672 5.106657 47 H 2.698926 4.504041 4.415927 9.460256 5.607777 48 H 3.440136 5.718124 5.414460 10.252871 6.540409 21 22 23 24 25 21 C 0.000000 22 C 1.385555 0.000000 23 C 2.408043 1.399164 0.000000 24 C 2.786691 2.423873 1.398577 0.000000 25 C 2.412656 2.787746 2.408671 1.386178 0.000000 26 C 8.013548 9.053994 9.017520 7.926641 6.721373 27 C 8.694850 9.601857 9.367300 8.164651 7.085248 28 C 10.078066 10.985853 10.729738 9.507581 8.451686 29 C 10.826489 11.833927 11.705334 10.539115 9.401945 30 C 10.295102 11.402407 11.435839 10.363550 9.137766 31 C 8.936966 10.068083 10.160352 9.137782 7.880326 32 H 7.867837 8.299295 8.033964 7.295881 6.810265 33 H 9.035324 9.989589 10.047394 9.157494 8.112822 34 H 5.114621 5.998023 5.838680 4.730298 3.554217 35 H 6.792658 8.061680 8.388917 7.537064 6.164072 36 H 2.942398 4.260626 5.270303 5.276454 4.277075 37 H 1.084688 2.134236 3.386456 3.871100 3.400055 38 H 2.148060 1.083983 2.155256 3.405072 3.871691 39 H 3.870703 3.405209 2.154734 1.084025 2.148194 40 H 3.393479 3.871330 3.392256 2.143885 1.083601 41 H 8.259904 9.052045 8.685413 7.430207 6.452473 42 H 11.904929 12.901465 12.745398 11.559825 10.444187 43 H 11.017337 12.176797 12.294150 11.268696 10.010303 44 H 7.000424 8.154803 8.480280 7.728541 6.503060 45 H 5.335939 6.428251 6.731418 6.031860 4.855647 46 H 6.466234 7.451827 7.321306 6.158989 4.928286 47 H 6.815240 7.969954 8.110128 7.134052 5.819210 48 H 7.846063 8.947730 8.940585 7.825852 6.543811 26 27 28 29 30 26 C 0.000000 27 C 1.393484 0.000000 28 C 2.406097 1.385613 0.000000 29 C 2.823780 2.428200 1.385292 0.000000 30 C 2.442386 2.786108 2.382129 1.390373 0.000000 31 C 1.394676 2.379181 2.721810 2.393484 1.384086 32 H 5.593218 5.533745 6.329718 7.104909 7.152329 33 H 3.019828 3.470046 3.845129 3.858185 3.447356 34 H 3.197867 3.606825 4.991734 5.875830 5.636276 35 H 2.754130 4.036325 4.995158 5.050142 4.094102 36 H 7.296144 8.322078 9.609691 10.027893 9.200182 37 H 8.305324 9.126795 10.494776 11.128132 10.472584 38 H 10.024066 10.616419 12.000951 12.818564 12.341373 39 H 8.158886 8.213510 9.504664 10.629515 10.594936 40 H 5.918569 6.168310 7.513501 8.513136 8.339934 41 H 2.144851 1.081627 2.146935 3.403004 3.867626 42 H 3.906741 3.403321 2.146112 1.083179 2.163164 43 H 3.409238 3.869083 3.379075 2.163234 1.083496 44 H 2.740152 3.975888 4.908938 4.965991 4.040616 45 H 3.460707 4.470187 5.690140 6.117238 5.424810 46 H 3.333477 3.682183 4.779500 5.486548 5.258147 47 H 4.013851 4.747087 5.674962 6.000552 5.437320 48 H 2.671198 3.207270 3.963604 4.282475 3.890063 31 32 33 34 35 31 C 0.000000 32 H 6.445561 0.000000 33 H 2.996340 4.159737 0.000000 34 H 4.437069 4.940120 4.869872 0.000000 35 H 2.818235 7.125918 4.747388 3.513732 0.000000 36 H 7.836479 8.766975 8.550883 5.269411 5.208881 37 H 9.093277 8.319282 9.210341 5.642709 6.802902 38 H 10.992954 9.039865 10.823792 7.017423 8.929219 39 H 9.444414 7.353204 9.433125 5.014602 8.076440 40 H 7.139721 6.469073 7.534890 2.781577 5.624223 41 H 3.366494 5.176729 4.033076 3.162954 4.519527 42 H 3.386892 7.869887 4.620322 6.928592 6.058250 43 H 2.134830 7.948398 3.989110 6.558170 4.566044 44 H 2.807632 5.157479 2.724535 3.622717 2.577212 45 H 4.108318 4.586032 3.808597 2.526409 3.065820 46 H 4.264298 7.361879 6.146612 2.675866 3.060776 47 H 4.441058 8.569731 6.762592 3.925137 2.517489 48 H 3.087455 7.837769 5.632365 3.766509 2.474457 36 37 38 39 40 36 H 0.000000 37 H 2.338993 0.000000 38 H 4.728217 2.460318 0.000000 39 H 6.286941 4.955063 4.298879 0.000000 40 H 4.741852 4.295240 4.955282 2.475039 0.000000 41 H 8.230448 8.803655 10.088883 7.376510 5.491081 42 H 11.092004 12.211289 13.890409 11.609995 9.535860 43 H 9.704340 11.110552 13.083658 11.552936 9.254463 44 H 5.991020 6.998197 8.950466 8.255700 6.084625 45 H 4.824180 5.433917 7.239542 6.610428 4.564965 46 H 5.824687 6.904931 8.480320 6.379260 4.037645 47 H 5.396463 7.009111 8.906348 7.543555 5.144786 48 H 6.716123 8.127423 9.939377 8.087599 5.699731 41 42 43 44 45 41 H 0.000000 42 H 4.287101 0.000000 43 H 4.950668 2.521489 0.000000 44 H 4.457378 5.962343 4.521179 0.000000 45 H 4.538918 7.172040 6.078840 1.773587 0.000000 46 H 3.520685 6.448167 6.093221 4.761616 4.400223 47 H 4.914927 6.921996 6.018934 4.921067 4.847004 48 H 3.562831 5.185322 4.590083 4.430158 4.751076 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773418 1.772133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329448 0.0729417 0.0654461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5898705245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5474204574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000357 -0.000104 0.000066 Rot= 1.000000 0.000003 0.000006 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2740 2594. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 6 cycles NFock= 6 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 -0.000004362 0.000005068 -0.000005347 2 9 -0.000008281 0.000005387 -0.000002110 3 9 -0.000005055 0.000002095 0.000003752 4 8 -0.000009309 0.000008883 -0.000011257 5 7 -0.000010581 0.000002088 0.000006310 6 7 -0.000006185 -0.000010040 0.000005626 7 7 -0.000001566 -0.000000765 0.000002499 8 7 0.000009167 -0.000001660 0.000007300 9 7 0.000012763 -0.000006210 0.000005468 10 6 -0.000004914 0.000010441 -0.000008373 11 6 0.000013590 0.000003390 -0.000010555 12 6 0.000007606 0.000007277 0.000003057 13 6 -0.000007305 -0.000006095 -0.000008302 14 6 0.000000534 -0.000004327 0.000004207 15 6 -0.000000276 0.000002257 0.000000205 16 6 -0.000014029 -0.000002145 0.000004121 17 6 0.000022335 -0.000001514 -0.000008959 18 6 -0.000005462 -0.000008932 0.000008574 19 6 -0.000018734 0.000001275 -0.000014930 20 6 0.000002895 0.000002563 -0.000009727 21 6 0.000001509 0.000001980 -0.000012328 22 6 0.000008876 -0.000004749 -0.000001837 23 6 0.000001888 0.000002393 0.000015283 24 6 0.000004187 -0.000003212 0.000006304 25 6 -0.000016226 0.000003108 -0.000005090 26 6 0.000002455 -0.000006954 0.000012450 27 6 -0.000000841 0.000000011 -0.000000625 28 6 0.000002840 0.000003293 -0.000006688 29 6 -0.000004270 -0.000002132 0.000006076 30 6 0.000002338 0.000001365 -0.000004846 31 6 0.000004133 0.000003321 -0.000005717 32 1 0.000003607 -0.000002365 0.000002332 33 1 0.000000717 0.000001472 0.000005533 34 1 -0.000000441 -0.000003421 0.000005224 35 1 0.000004258 0.000000563 0.000000042 36 1 0.000000500 0.000002768 -0.000003706 37 1 -0.000000556 -0.000002837 -0.000003440 38 1 0.000002061 -0.000002895 -0.000001676 39 1 -0.000002102 0.000000511 0.000001139 40 1 -0.000002960 0.000000036 0.000005146 41 1 0.000003741 -0.000004595 0.000001888 42 1 -0.000000163 0.000001337 0.000004319 43 1 0.000002234 0.000000231 0.000001599 44 1 0.000006332 0.000002467 0.000001169 45 1 0.000000371 -0.000004621 0.000006498 46 1 0.000000935 -0.000002115 -0.000001908 47 1 0.000002227 0.000002887 -0.000000505 48 1 -0.000000483 0.000003117 0.000001803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022335 RMS 0.000006149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000020302 RMS 0.000004645 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= 5.14D-09 DEPred=-9.32D-09 R=-5.51D-01 Trust test=-5.51D-01 RLast= 1.66D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00012 0.00104 0.00234 0.00339 0.00435 Eigenvalues --- 0.00524 0.00687 0.00823 0.00968 0.01232 Eigenvalues --- 0.01290 0.01487 0.01622 0.01761 0.01827 Eigenvalues --- 0.01948 0.01974 0.01983 0.02112 0.02117 Eigenvalues --- 0.02138 0.02159 0.02187 0.02227 0.02271 Eigenvalues --- 0.02338 0.02364 0.02400 0.02573 0.02679 Eigenvalues --- 0.02876 0.02995 0.03580 0.04135 0.04203 Eigenvalues --- 0.04540 0.04724 0.04808 0.05283 0.05444 Eigenvalues --- 0.05545 0.05569 0.05591 0.06374 0.06844 Eigenvalues --- 0.07441 0.07583 0.07974 0.08561 0.10680 Eigenvalues --- 0.11077 0.11856 0.12493 0.13281 0.13935 Eigenvalues --- 0.14387 0.14723 0.14985 0.15013 0.15320 Eigenvalues --- 0.15593 0.15665 0.15690 0.15775 0.15956 Eigenvalues --- 0.16088 0.16822 0.17587 0.18122 0.19451 Eigenvalues --- 0.19581 0.20484 0.21138 0.21333 0.22138 Eigenvalues --- 0.22252 0.22385 0.22621 0.22945 0.23379 Eigenvalues --- 0.23897 0.24496 0.24645 0.25785 0.25897 Eigenvalues --- 0.27487 0.27870 0.28653 0.29712 0.30161 Eigenvalues --- 0.30432 0.31308 0.31903 0.32272 0.33231 Eigenvalues --- 0.33795 0.33972 0.34230 0.34483 0.34814 Eigenvalues --- 0.34898 0.35154 0.35387 0.35446 0.35597 Eigenvalues --- 0.35684 0.35809 0.36162 0.36373 0.36686 Eigenvalues --- 0.37020 0.37654 0.38369 0.38910 0.40850 Eigenvalues --- 0.41100 0.41597 0.42175 0.42335 0.43060 Eigenvalues --- 0.43761 0.45503 0.46305 0.46533 0.47187 Eigenvalues --- 0.47466 0.47890 0.48785 0.49234 0.49809 Eigenvalues --- 0.50164 0.50879 0.53581 0.55094 0.57066 Eigenvalues --- 0.59359 0.63112 1.26154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 191 190 189 188 187 RFO step: Lambda=-9.70137905D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03238 0.03032 0.80544 0.12353 0.00833 Iteration 1 RMS(Cart)= 0.00036818 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 3.27949 -0.00001 -0.00004 0.00010 0.00006 3.27955 R2 3.24841 0.00000 0.00001 0.00001 0.00002 3.24843 R3 2.56283 0.00001 0.00002 0.00001 0.00003 2.56286 R4 2.53571 -0.00001 -0.00002 0.00001 0.00000 2.53570 R5 2.64898 -0.00001 -0.00003 0.00000 -0.00003 2.64895 R6 1.83712 0.00001 0.00002 -0.00002 0.00000 1.83712 R7 2.55464 0.00000 0.00000 -0.00002 -0.00003 2.55462 R8 2.54386 0.00001 0.00002 0.00001 0.00004 2.54390 R9 2.73071 0.00000 -0.00001 -0.00006 -0.00007 2.73064 R10 2.49386 0.00001 0.00002 0.00000 0.00001 2.49387 R11 2.56900 0.00000 -0.00001 0.00001 -0.00001 2.56900 R12 2.49258 -0.00001 -0.00001 -0.00004 -0.00005 2.49253 R13 2.46012 0.00001 0.00002 -0.00005 -0.00003 2.46010 R14 2.60674 -0.00001 0.00000 -0.00003 -0.00004 2.60670 R15 2.19086 0.00001 0.00001 0.00001 0.00002 2.19088 R16 2.04183 0.00000 0.00001 0.00001 0.00002 2.04184 R17 2.04210 0.00000 -0.00001 -0.00001 -0.00002 2.04208 R18 2.93602 0.00001 0.00005 -0.00007 -0.00001 2.93601 R19 2.06153 0.00000 -0.00001 0.00001 0.00000 2.06154 R20 2.06091 0.00001 0.00002 -0.00003 -0.00001 2.06090 R21 2.95614 -0.00001 -0.00002 0.00000 -0.00002 2.95612 R22 2.88415 -0.00001 -0.00003 0.00001 -0.00002 2.88413 R23 2.90148 0.00000 -0.00002 -0.00002 -0.00004 2.90144 R24 2.84629 0.00000 -0.00002 0.00002 0.00000 2.84629 R25 2.06470 0.00000 0.00000 0.00000 -0.00001 2.06469 R26 2.06316 0.00000 0.00001 -0.00001 0.00000 2.06315 R27 2.06477 0.00000 -0.00001 0.00002 0.00001 2.06477 R28 2.06418 0.00000 0.00000 -0.00001 -0.00001 2.06417 R29 2.58125 -0.00001 -0.00003 0.00000 -0.00003 2.58122 R30 2.04027 0.00000 -0.00001 0.00001 0.00001 2.04027 R31 2.78696 -0.00001 -0.00002 -0.00002 -0.00004 2.78692 R32 2.71390 -0.00001 -0.00002 -0.00004 -0.00006 2.71384 R33 2.64489 -0.00001 -0.00001 -0.00002 -0.00003 2.64486 R34 2.64403 -0.00002 -0.00003 -0.00001 -0.00004 2.64399 R35 2.61832 0.00001 0.00001 -0.00002 0.00000 2.61832 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64404 -0.00001 -0.00002 -0.00002 -0.00004 2.64400 R38 2.04843 0.00000 0.00000 -0.00002 -0.00002 2.04841 R39 2.64293 0.00000 0.00001 -0.00005 -0.00004 2.64288 R40 2.61950 0.00001 0.00002 -0.00001 0.00001 2.61951 R41 2.04851 0.00000 -0.00001 -0.00002 -0.00002 2.04849 R42 2.04771 -0.00001 -0.00001 0.00000 -0.00001 2.04769 R43 2.63330 0.00000 0.00001 -0.00001 0.00001 2.63331 R44 2.63556 0.00001 0.00001 -0.00001 0.00000 2.63556 R45 2.61843 0.00000 0.00000 -0.00001 -0.00001 2.61842 R46 2.04398 0.00001 0.00002 0.00000 0.00002 2.04400 R47 2.61782 -0.00001 -0.00001 0.00002 0.00001 2.61783 R48 2.62742 -0.00001 -0.00002 0.00000 -0.00002 2.62740 R49 2.04691 0.00000 -0.00001 0.00001 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00002 0.00002 2.61556 R51 2.04751 0.00000 -0.00001 0.00000 -0.00001 2.04750 A1 1.56227 -0.00001 -0.00003 -0.00001 -0.00004 1.56223 A2 1.86720 0.00000 0.00004 -0.00002 0.00002 1.86722 A3 1.91281 0.00000 0.00000 0.00002 0.00001 1.91283 A4 2.10685 -0.00001 -0.00004 0.00007 0.00004 2.10689 A5 2.26121 0.00001 0.00004 -0.00010 -0.00006 2.26115 A6 1.78637 0.00000 0.00000 -0.00004 -0.00004 1.78632 A7 1.78503 0.00000 0.00000 -0.00003 -0.00002 1.78501 A8 1.95886 0.00000 -0.00001 0.00002 0.00001 1.95887 A9 2.01127 0.00000 0.00000 0.00004 0.00004 2.01132 A10 2.12196 0.00000 -0.00002 -0.00005 -0.00007 2.12190 A11 2.14993 0.00000 0.00001 0.00001 0.00002 2.14995 A12 1.92926 0.00000 0.00000 0.00001 0.00001 1.92926 A13 2.14405 0.00000 -0.00001 -0.00001 -0.00003 2.14402 A14 2.20987 0.00000 0.00002 0.00001 0.00002 2.20989 A15 1.95482 0.00001 0.00002 -0.00002 0.00000 1.95482 A16 1.90604 -0.00001 -0.00002 -0.00001 -0.00004 1.90601 A17 1.85573 0.00000 -0.00002 0.00006 0.00005 1.85578 A18 1.92851 0.00000 0.00003 -0.00004 -0.00001 1.92850 A19 1.91805 0.00000 -0.00004 0.00004 0.00000 1.91805 A20 1.89861 0.00000 0.00003 -0.00003 -0.00001 1.89861 A21 1.91668 0.00000 -0.00002 0.00001 -0.00001 1.91666 A22 1.92923 0.00000 -0.00001 -0.00004 -0.00005 1.92918 A23 1.86685 -0.00001 -0.00004 0.00000 -0.00005 1.86681 A24 1.91667 0.00000 0.00001 0.00008 0.00008 1.91675 A25 1.90675 0.00001 0.00005 0.00002 0.00008 1.90683 A26 1.92700 0.00000 0.00001 -0.00007 -0.00006 1.92694 A27 1.94220 0.00000 -0.00002 -0.00003 -0.00005 1.94215 A28 1.92731 -0.00001 -0.00003 -0.00003 -0.00007 1.92724 A29 1.88484 0.00000 -0.00003 0.00000 -0.00003 1.88481 A30 1.91551 0.00000 0.00005 0.00007 0.00012 1.91563 A31 1.90362 0.00000 0.00001 -0.00001 0.00000 1.90362 A32 1.88920 0.00000 0.00002 0.00000 0.00003 1.88923 A33 1.92018 0.00000 0.00003 0.00000 0.00003 1.92021 A34 1.92793 0.00000 0.00000 -0.00002 -0.00002 1.92791 A35 1.92807 0.00000 -0.00003 -0.00005 -0.00008 1.92799 A36 1.89996 0.00000 0.00000 0.00001 0.00001 1.89997 A37 1.89504 0.00000 0.00000 0.00003 0.00004 1.89508 A38 1.89194 0.00000 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-0.00024 0.00009 -0.00015 -0.79121 D65 -1.77205 0.00000 -0.00044 0.00006 -0.00038 -1.77243 D66 1.35637 0.00000 -0.00025 0.00008 -0.00017 1.35620 D67 0.30380 0.00000 -0.00039 0.00009 -0.00030 0.30350 D68 -2.85097 0.00000 -0.00021 0.00012 -0.00009 -2.85106 D69 -0.01442 0.00000 0.00002 0.00006 0.00008 -0.01434 D70 3.13985 0.00000 -0.00008 0.00003 -0.00005 3.13980 D71 3.10195 0.00000 0.00007 -0.00006 0.00001 3.10196 D72 -0.02696 0.00000 -0.00004 -0.00009 -0.00013 -0.02710 D73 2.82947 0.00000 0.00002 0.00042 0.00044 2.82992 D74 -0.31142 0.00000 0.00003 0.00049 0.00052 -0.31090 D75 -0.32538 0.00000 0.00013 0.00045 0.00059 -0.32479 D76 2.81692 0.00000 0.00014 0.00052 0.00066 2.81758 D77 3.12941 0.00000 0.00002 0.00008 0.00010 3.12951 D78 -0.03286 0.00000 0.00007 0.00006 0.00013 -0.03273 D79 -0.01288 0.00000 0.00002 0.00001 0.00003 -0.01285 D80 3.10803 0.00000 0.00007 -0.00001 0.00006 3.10809 D81 -3.13298 0.00000 -0.00004 -0.00007 -0.00011 -3.13309 D82 0.00340 0.00000 -0.00002 -0.00009 -0.00011 0.00330 D83 0.00930 0.00000 -0.00004 -0.00001 -0.00004 0.00926 D84 -3.13750 0.00000 -0.00001 -0.00002 -0.00004 -3.13754 D85 0.00727 0.00000 0.00001 -0.00004 -0.00003 0.00725 D86 3.13866 0.00000 0.00003 -0.00002 0.00001 3.13867 D87 -3.11389 0.00000 -0.00004 -0.00002 -0.00005 -3.11394 D88 0.01750 0.00000 -0.00001 0.00000 -0.00001 0.01748 D89 3.14006 0.00000 0.00006 0.00010 0.00016 3.14022 D90 0.00203 0.00000 -0.00002 0.00005 0.00003 0.00207 D91 0.00862 0.00000 0.00004 0.00009 0.00012 0.00874 D92 -3.12940 0.00000 -0.00004 0.00004 0.00000 -3.12941 D93 3.13961 0.00000 -0.00008 -0.00009 -0.00017 3.13944 D94 0.00025 0.00000 -0.00007 -0.00009 -0.00016 0.00009 D95 -0.00556 0.00000 0.00000 -0.00005 -0.00005 -0.00560 D96 3.13827 0.00000 0.00001 -0.00005 -0.00004 3.13824 D97 -0.00018 0.00000 0.00003 0.00002 0.00005 -0.00013 D98 -3.13653 0.00000 0.00000 0.00004 0.00004 -3.13649 D99 3.13916 0.00000 0.00002 0.00002 0.00004 3.13920 D100 0.00281 0.00000 -0.00001 0.00004 0.00003 0.00285 D101 -3.10659 0.00000 -0.00002 0.00003 0.00001 -3.10659 D102 0.02494 0.00000 0.00000 0.00008 0.00008 0.02502 D103 0.00066 0.00000 0.00004 -0.00003 0.00001 0.00067 D104 3.13219 0.00000 0.00006 0.00002 0.00008 3.13227 D105 -0.02619 0.00000 -0.00002 -0.00003 -0.00004 -0.02623 D106 3.10455 0.00000 0.00003 -0.00007 -0.00004 3.10451 D107 -3.13254 0.00000 -0.00008 0.00003 -0.00005 -3.13259 D108 -0.00180 0.00000 -0.00003 -0.00001 -0.00005 -0.00185 D109 3.14069 0.00000 -0.00002 0.00009 0.00007 3.14076 D110 0.00096 0.00000 -0.00002 0.00000 -0.00002 0.00093 D111 0.00924 0.00000 -0.00004 0.00004 0.00000 0.00925 D112 -3.13049 0.00000 -0.00005 -0.00005 -0.00009 -3.13058 D113 -3.14119 0.00000 -0.00001 -0.00003 -0.00004 -3.14122 D114 -0.00105 0.00000 -0.00003 -0.00013 -0.00016 -0.00121 D115 -0.00146 0.00000 0.00000 0.00006 0.00006 -0.00140 D116 3.13868 0.00000 -0.00002 -0.00004 -0.00006 3.13862 D117 0.00033 0.00000 0.00001 -0.00010 -0.00009 0.00024 D118 3.14132 0.00000 0.00001 -0.00014 -0.00013 3.14119 D119 -3.13979 0.00000 0.00003 0.00000 0.00003 -3.13975 D120 0.00120 0.00000 0.00003 -0.00004 -0.00001 0.00120 D121 3.13225 0.00000 0.00006 0.00003 0.00009 3.13234 D122 0.00132 0.00000 0.00001 0.00007 0.00008 0.00140 D123 -0.00875 0.00000 0.00006 0.00007 0.00013 -0.00862 D124 -3.13968 0.00000 0.00001 0.00011 0.00012 -3.13956 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001800 0.000006 NO RMS Displacement 0.000368 0.000004 NO Predicted change in Energy=-1.454741D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988555 7.925002 6.666676 2 9 0 -2.031803 10.800589 2.837743 3 9 0 2.387388 9.509737 -0.021579 4 8 0 1.075947 8.398512 4.442625 5 7 0 1.120447 11.153755 5.092807 6 7 0 2.126466 10.890547 5.956596 7 7 0 2.739370 12.499970 4.488994 8 7 0 -0.505157 7.357741 6.483561 9 7 0 3.779294 4.284918 11.994717 10 6 0 3.068726 11.722392 5.554363 11 6 0 1.507737 12.108052 4.225914 12 6 0 -0.107045 10.392534 5.135367 13 6 0 -0.065975 9.167944 4.180075 14 6 0 -1.360432 8.308869 4.362952 15 6 0 -1.357575 7.090992 3.427994 16 6 0 -1.491052 7.852967 5.792533 17 6 0 -2.205457 7.240617 8.035367 18 6 0 -0.886466 7.012436 7.763455 19 6 0 2.992831 4.750080 11.281117 20 6 0 0.112924 6.437967 8.683324 21 6 0 -0.104504 6.415143 10.065744 22 6 0 0.834165 5.860349 10.920651 23 6 0 2.016470 5.324560 10.398457 24 6 0 2.249353 5.351899 9.019700 25 6 0 1.301815 5.905505 8.172824 26 6 0 0.048653 9.657433 2.739033 27 6 0 1.174465 9.344346 1.979867 28 6 0 1.292137 9.826217 0.686086 29 6 0 0.322386 10.622855 0.099573 30 6 0 -0.806304 10.942251 0.845997 31 6 0 -0.921820 10.458438 2.137623 32 1 0 4.026845 11.774871 6.051079 33 1 0 0.867651 12.479049 3.438260 34 1 0 0.945727 7.984792 5.312670 35 1 0 -2.220376 8.939474 4.125090 36 1 0 -2.753413 7.027785 8.940975 37 1 0 -1.005362 6.850680 10.484438 38 1 0 0.661564 5.847918 11.990721 39 1 0 3.167733 4.938801 8.618438 40 1 0 1.476582 5.924218 7.103581 41 1 0 1.955891 8.732825 2.410390 42 1 0 0.450941 10.983136 -0.913813 43 1 0 -1.596667 11.561716 0.439127 44 1 0 -0.943440 11.045901 4.883067 45 1 0 -0.223239 10.055502 6.166034 46 1 0 -0.469692 6.482255 3.609853 47 1 0 -2.246446 6.478246 3.596201 48 1 0 -1.352089 7.411223 2.383693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883145 0.000000 3 F 8.726105 5.419527 0.000000 4 O 4.657338 4.243080 4.783703 0.000000 5 N 5.457638 3.891879 5.519500 2.831269 0.000000 6 N 5.955007 5.198705 6.141115 3.099345 1.351845 7 N 7.647337 5.327159 5.423160 4.426183 2.190388 8 N 2.553935 5.241740 7.437389 2.783615 4.357351 9 N 9.351044 12.651996 13.176779 9.014646 10.093897 10 C 7.235196 5.851935 6.037483 4.031788 2.081387 11 C 6.608470 4.020550 5.056306 3.740868 1.346172 12 C 4.091054 3.024943 5.796173 2.419811 1.444993 13 C 4.033554 2.886497 4.877470 1.401765 2.486790 14 C 2.846978 2.997611 5.891719 2.439329 3.844584 15 C 3.720851 3.816292 5.636899 2.942977 5.041651 16 C 1.735463 4.208523 7.182693 2.951161 4.266702 17 C 1.718994 6.302290 9.547645 5.001613 5.918864 18 C 2.540567 6.318587 8.806895 4.098803 5.320769 19 C 8.194521 11.538898 12.278918 7.984390 9.099893 20 C 3.987144 7.602838 9.507066 4.770187 6.012119 21 C 4.706495 8.671253 10.841593 6.078379 6.977468 22 C 6.080484 9.897128 11.638854 6.961721 7.878190 23 C 6.763044 10.175451 11.235232 6.767991 7.932988 24 C 6.292318 9.286178 9.952457 5.622130 7.096228 25 C 4.975352 7.971069 9.017605 4.492269 6.087982 26 C 5.258549 2.375889 3.621115 2.354239 2.987971 27 C 6.427399 3.624465 2.346129 2.639978 3.601010 28 C 7.596473 4.077696 1.341837 4.024508 4.605543 29 C 7.833746 3.615435 2.349030 4.937373 5.084402 30 C 6.909871 2.342855 3.606169 4.790533 4.668244 31 C 5.585877 1.356207 4.063625 3.680680 3.658884 32 H 8.025976 6.926902 6.685494 4.763898 3.122694 33 H 6.784714 3.403628 4.805923 4.207484 2.134909 34 H 4.161188 4.787448 5.732195 0.972163 3.181383 35 H 2.842343 2.270808 6.225075 3.355475 4.123181 36 H 2.456161 7.211394 10.626161 6.064490 6.843889 37 H 4.434245 8.667601 11.355956 6.575040 7.218394 38 H 6.781085 10.749892 12.676070 7.978158 8.714568 39 H 7.115241 9.737154 9.805727 5.812279 7.432840 40 H 4.912379 7.367844 8.028289 3.655588 5.614099 41 H 6.573895 4.512204 2.589258 2.239653 3.708670 42 H 8.868265 4.502389 2.591682 5.980162 6.046224 43 H 7.344754 2.553824 4.505060 5.759924 5.404247 44 H 4.135671 2.329820 6.124522 3.358658 2.077318 45 H 3.526563 3.860516 6.737937 2.720963 2.040458 46 H 4.215490 4.656646 5.524116 2.598952 5.152729 47 H 3.474427 4.393630 6.614431 3.929650 5.952830 48 H 4.613668 3.486542 4.916583 3.333061 5.240160 6 7 8 9 10 6 N 0.000000 7 N 2.262687 0.000000 8 N 4.436648 6.399045 0.000000 9 N 9.100829 11.176064 7.627031 0.000000 10 C 1.319701 1.359454 5.717186 9.864030 0.000000 11 C 2.204632 1.318989 5.631533 11.256807 2.085713 12 C 2.431255 3.600162 3.344561 9.972828 3.468371 13 C 3.306083 4.366669 2.962391 9.984922 4.270858 14 C 4.622036 5.864265 2.476514 10.042550 5.717433 15 C 5.741862 6.867877 3.183436 10.375463 6.750071 16 C 4.726546 6.417969 1.301828 8.886766 5.985043 17 C 6.033973 8.042940 2.304960 7.760789 7.352462 18 C 5.232804 7.347232 1.379406 6.863836 6.535083 19 C 8.173521 10.308151 6.484779 1.159364 9.023004 20 C 5.595969 7.825504 2.463122 5.389175 6.815593 21 C 6.472369 8.729999 3.725728 4.831426 7.654334 22 C 7.184342 9.438251 4.870701 3.508473 8.255535 23 C 7.121968 9.323671 5.081224 2.595467 8.093499 24 C 6.330429 8.477166 4.247673 3.511395 7.298158 25 C 5.517459 7.689222 2.868404 4.834364 6.619251 26 C 4.023752 4.287463 4.429083 11.333547 4.616382 27 C 4.371660 4.324652 5.201057 11.518688 4.692585 28 C 5.441248 4.868835 6.552431 12.836553 5.518322 29 C 6.134418 5.350925 7.218109 13.914529 6.205329 30 C 5.892541 5.316928 6.687416 13.771048 6.147617 31 C 4.905438 4.806362 5.354915 12.544925 5.403347 32 H 2.098189 2.150225 6.343273 9.564910 1.080497 33 H 3.232641 2.146582 6.114430 12.199771 3.145656 34 H 3.201905 4.927721 1.967039 8.146651 4.305252 35 H 5.104521 6.116261 3.317566 10.935811 6.145084 36 H 6.902221 8.940671 3.347000 7.715239 8.210101 37 H 6.828633 9.048914 4.063783 5.635336 8.039739 38 H 7.999044 10.239286 5.828346 3.487581 9.040496 39 H 6.602493 8.625954 4.888669 3.492969 7.444156 40 H 5.138321 7.188270 2.523232 5.649160 6.209172 41 H 4.154568 4.373308 4.953618 10.722313 4.478893 42 H 7.072374 6.060365 8.293295 14.918921 7.016880 43 H 6.689892 6.006910 7.443117 14.675981 6.925125 44 H 3.255905 3.979033 4.044280 10.889935 4.123803 45 H 2.502454 4.191055 2.730973 9.126525 3.740280 46 H 5.628524 6.876327 3.004319 9.653400 6.615177 47 H 6.645466 7.868711 3.484602 10.566707 7.719231 48 H 6.080433 6.860589 4.186774 11.334755 6.941393 11 12 13 14 15 11 C 0.000000 12 C 2.525396 0.000000 13 C 3.335103 1.553670 0.000000 14 C 4.762244 2.551326 1.564312 0.000000 15 C 5.832459 3.921623 2.558825 1.535376 0.000000 16 C 5.436246 2.965930 2.521909 1.506190 2.487864 17 C 7.210525 4.769478 4.811990 3.916869 4.687129 18 C 6.649188 4.351943 4.261459 3.669987 4.361690 19 C 10.301512 8.900380 8.904977 8.914981 9.277793 20 C 7.346011 5.317423 5.269159 4.933221 5.496118 21 C 8.313372 6.334688 6.497730 6.138843 6.788718 22 C 9.181884 7.409189 7.562129 7.335866 7.903045 23 C 9.185579 7.608797 7.601082 7.532389 7.943036 24 C 8.317210 6.785916 6.583685 6.592384 6.877612 25 C 7.354732 5.598612 5.334454 5.232479 5.566969 26 C 3.216407 2.511380 1.526218 2.537964 3.006454 27 C 3.576852 3.563446 2.531941 3.630015 3.685906 28 C 4.217065 4.698353 3.806015 4.780984 4.692599 29 C 4.542858 5.059316 4.349493 5.134472 5.135631 30 C 4.258840 4.380622 3.848679 4.428401 4.669347 31 C 3.603462 3.107197 2.563096 3.124919 3.632442 32 H 3.128601 4.454035 5.200760 6.624628 7.603373 33 H 1.080624 2.860725 3.519285 4.817656 5.829485 34 H 4.300950 2.633816 1.925139 2.515027 3.107424 35 H 4.893759 2.756486 2.167179 1.092586 2.155749 36 H 8.136234 5.727779 5.871010 4.953773 5.687294 37 H 8.551301 6.477983 6.782120 6.302776 7.069315 38 H 10.009871 8.260761 8.518103 8.266052 8.884957 39 H 8.570181 7.252527 6.931203 7.069002 7.214641 40 H 6.820685 5.132990 4.631212 4.609366 4.785786 41 H 3.858643 3.799452 2.721959 3.871723 3.835387 42 H 5.366474 6.103502 5.432294 6.186843 6.104982 43 H 4.927024 5.063658 4.697644 5.102276 5.383109 44 H 2.751051 1.090917 2.188805 2.817046 4.234389 45 H 3.312598 1.090581 2.180946 2.755911 4.191886 46 H 5.994944 4.212955 2.775080 2.167278 1.091774 47 H 6.795966 4.718869 3.511387 2.173502 1.092631 48 H 5.799361 4.243826 2.822613 2.173316 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.432212 0.000000 18 C 2.226331 1.365921 0.000000 19 C 7.736774 6.615124 5.704485 0.000000 20 C 3.596059 2.537516 1.474773 4.229817 0.000000 21 C 4.717011 3.036090 2.503749 3.720625 1.399600 22 C 5.972835 4.412404 3.775680 2.454072 2.420632 23 C 6.317443 5.203858 4.268395 1.436105 2.793715 24 C 5.537199 4.937762 3.764159 2.455393 2.420128 25 C 4.154334 3.755313 2.486252 3.722369 1.399138 26 C 3.866607 6.242850 5.754588 10.281901 6.760451 27 C 4.885244 7.246974 6.567735 10.532188 7.383106 28 C 6.141307 8.539931 7.921668 11.870729 8.765079 29 C 6.585638 8.989235 8.557543 12.909209 9.551856 30 C 5.872033 8.206508 7.956199 12.714879 9.086103 31 C 4.524475 6.839992 6.597437 11.467927 7.751200 32 H 6.774611 7.958545 7.053626 8.818739 7.122502 33 H 5.701466 7.616992 7.188053 11.214444 8.035857 34 H 2.487074 4.230466 3.210725 7.090582 3.800992 35 H 2.119617 4.263403 4.327874 9.794758 5.699064 36 H 3.491012 1.079666 2.207324 6.609351 2.937712 37 H 4.822287 2.755037 2.728379 4.586150 2.159840 38 H 6.860869 5.079788 4.649976 2.672750 3.404121 39 H 6.179189 5.874478 4.633302 2.675082 3.403464 40 H 3.774357 4.019769 2.683961 4.596675 2.149207 41 H 4.908610 7.154291 6.300321 9.778921 6.929113 42 H 7.651429 10.057371 9.635875 13.929411 10.624399 43 H 6.513442 8.760445 8.651365 13.601861 9.856080 44 H 3.364794 5.099988 4.956685 9.801359 6.065552 45 H 2.568660 3.917547 3.500268 8.040813 4.419991 46 H 2.772385 4.813852 4.207993 8.592892 5.107007 47 H 2.698954 4.504341 4.415984 9.460154 5.607769 48 H 3.440151 5.718284 5.414581 10.253008 6.540554 21 22 23 24 25 21 C 0.000000 22 C 1.385554 0.000000 23 C 2.408028 1.399143 0.000000 24 C 2.786635 2.423817 1.398554 0.000000 25 C 2.412594 2.787703 2.408666 1.386184 0.000000 26 C 8.013526 9.053936 9.017365 7.926379 6.721120 27 C 8.694677 9.601649 9.366980 8.164207 7.084812 28 C 10.077897 10.985634 10.729386 9.507097 8.451232 29 C 10.826433 11.833812 11.705078 10.538730 9.401598 30 C 10.295192 11.402435 11.435733 10.363325 9.137580 31 C 8.937078 10.068143 10.160297 9.137618 7.880191 32 H 7.868434 8.299849 8.034165 7.295667 6.810069 33 H 9.035463 9.989719 10.047429 9.157393 8.112711 34 H 5.114538 5.997929 5.838540 4.730078 3.553971 35 H 6.792683 8.061692 8.388898 7.537001 6.164004 36 H 2.942304 4.260603 5.270390 5.276595 4.277200 37 H 1.084686 2.134221 3.386430 3.871043 3.399998 38 H 2.148055 1.083973 2.155221 3.405007 3.871638 39 H 3.870634 3.405139 2.154689 1.084012 2.148194 40 H 3.393413 3.871279 3.392238 2.143883 1.083593 41 H 8.259620 9.051736 8.684996 7.429654 6.451914 42 H 11.904863 12.901331 12.745109 11.559403 10.443816 43 H 11.017510 12.176900 12.294110 11.268537 10.010194 44 H 7.000563 8.154892 8.480232 7.728345 6.502872 45 H 5.336108 6.428358 6.731382 6.031666 4.855457 46 H 6.466560 7.452152 7.321639 6.159331 4.928649 47 H 6.815195 7.969914 8.110125 7.134087 5.819249 48 H 7.846181 8.947881 8.940794 7.826097 6.544038 26 27 28 29 30 26 C 0.000000 27 C 1.393488 0.000000 28 C 2.406103 1.385610 0.000000 29 C 2.823777 2.428194 1.385296 0.000000 30 C 2.442395 2.786110 2.382133 1.390361 0.000000 31 C 1.394677 2.379180 2.721813 2.393476 1.384094 32 H 5.592781 5.533380 6.329221 7.104265 7.151606 33 H 3.020131 3.470937 3.846059 3.858705 3.447274 34 H 3.197824 3.606700 4.991605 5.875739 5.636253 35 H 2.754109 4.036193 4.995078 5.050168 4.094285 36 H 7.295937 8.321761 9.609416 10.027734 9.200160 37 H 8.305427 9.126760 10.494762 11.128236 10.472828 38 H 10.024061 10.616275 12.000802 12.818521 12.341465 39 H 8.158526 8.212951 9.504046 10.628994 10.594584 40 H 5.918205 6.167738 7.512912 8.512666 8.339639 41 H 2.144869 1.081636 2.146928 3.403003 3.867637 42 H 3.906738 3.403307 2.146101 1.083180 2.163161 43 H 3.409244 3.869080 3.379073 2.163221 1.083492 44 H 2.740250 3.976101 4.909183 4.966195 4.040728 45 H 3.460740 4.470270 5.690234 6.117316 5.424858 46 H 3.332982 3.681260 4.778550 5.485802 5.257735 47 H 4.013658 4.746546 5.674438 6.000258 5.437369 48 H 2.670918 3.206792 3.963078 4.282014 3.889800 31 32 33 34 35 31 C 0.000000 32 H 6.444953 0.000000 33 H 2.996120 4.159711 0.000000 34 H 4.437070 4.939963 4.870098 0.000000 35 H 2.818426 7.125776 4.747235 3.513684 0.000000 36 H 7.836435 8.766881 8.550336 5.269165 5.208784 37 H 9.093527 8.320182 9.210611 5.642708 6.802987 38 H 10.993069 9.040643 10.824000 7.017361 8.929247 39 H 9.444141 7.352636 9.432919 5.014326 8.076341 40 H 7.139484 6.468519 7.534666 2.781211 5.624116 41 H 3.366507 5.176631 4.034226 3.162786 4.519304 42 H 3.386892 7.869158 4.620816 6.928489 6.058303 43 H 2.134837 7.947536 3.988629 6.558169 4.566343 44 H 2.807676 5.157459 2.724230 3.622693 2.577233 45 H 4.108342 4.586137 3.808461 2.526372 3.065866 46 H 4.264026 7.361401 6.146501 2.675933 3.060766 47 H 4.441173 8.569413 6.762558 3.925037 2.517548 48 H 3.087265 7.837351 5.632248 3.766676 2.474255 36 37 38 39 40 36 H 0.000000 37 H 2.338659 0.000000 38 H 4.728119 2.460298 0.000000 39 H 6.287118 4.954994 4.298799 0.000000 40 H 4.742018 4.295181 4.955221 2.475041 0.000000 41 H 8.230021 8.803508 10.088643 7.375841 5.490360 42 H 11.091867 12.211394 13.890350 11.609425 9.535365 43 H 9.704432 11.110886 13.083823 11.552646 9.254253 44 H 5.990649 6.998506 8.950633 8.255387 6.084310 45 H 4.823810 5.434263 7.239725 6.610113 4.564635 46 H 5.825276 6.905259 8.480630 6.379579 4.038010 47 H 5.396815 7.009052 8.906279 7.543612 5.144861 48 H 6.716300 8.127516 9.939503 8.087874 5.699992 41 42 43 44 45 41 H 0.000000 42 H 4.287085 0.000000 43 H 4.950674 2.521487 0.000000 44 H 4.457642 5.962554 4.521214 0.000000 45 H 4.539047 7.172117 6.078853 1.773580 0.000000 46 H 3.519550 6.447406 6.092988 4.761552 4.400330 47 H 4.914155 6.921716 6.019219 4.921110 4.847079 48 H 3.562314 5.184884 4.589961 4.429983 4.751065 46 47 48 46 H 0.000000 47 H 1.776811 0.000000 48 H 1.773436 1.772145 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329426 0.0729428 0.0654492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6167092059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5742580755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000550 -0.000113 0.000189 Rot= 1.000000 0.000005 -0.000009 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= 40406700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534200 A.U. after 6 cycles NFock= 6 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 0.000018034 -0.000000147 -0.000005870 2 9 0.000003267 -0.000004057 0.000003744 3 9 -0.000002705 0.000004864 0.000003788 4 8 0.000005767 0.000004370 -0.000005832 5 7 -0.000004136 0.000008104 -0.000022873 6 7 0.000001018 0.000010684 -0.000000585 7 7 0.000016229 -0.000008464 0.000004495 8 7 0.000015606 -0.000002874 -0.000004356 9 7 -0.000011647 -0.000003280 -0.000001712 10 6 0.000021308 0.000001227 0.000016864 11 6 -0.000016588 -0.000001211 0.000009556 12 6 -0.000016341 0.000001939 -0.000002604 13 6 -0.000002952 -0.000015053 -0.000018193 14 6 0.000010179 0.000008201 0.000013707 15 6 -0.000013016 -0.000003223 0.000006186 16 6 -0.000042970 0.000008785 -0.000005237 17 6 -0.000010921 -0.000003470 -0.000010888 18 6 -0.000008375 -0.000004674 0.000022358 19 6 0.000026341 0.000002168 0.000007005 20 6 0.000012050 -0.000000198 -0.000003226 21 6 -0.000006006 0.000007528 0.000005098 22 6 -0.000004507 -0.000003044 0.000002171 23 6 -0.000008490 -0.000005658 0.000010262 24 6 -0.000003368 -0.000001065 -0.000015254 25 6 0.000002364 -0.000002388 -0.000010881 26 6 0.000005719 0.000010001 0.000009831 27 6 0.000003908 -0.000003701 -0.000002516 28 6 -0.000009126 -0.000004007 -0.000008412 29 6 0.000011613 0.000005449 0.000002117 30 6 0.000003233 -0.000003361 0.000003932 31 6 -0.000005711 0.000009266 -0.000010336 32 1 0.000000405 0.000002236 -0.000002301 33 1 -0.000002416 0.000003407 -0.000002700 34 1 -0.000000498 -0.000005747 0.000004499 35 1 -0.000002946 0.000002457 0.000001463 36 1 0.000007118 0.000001551 -0.000002474 37 1 0.000000216 -0.000001262 -0.000000899 38 1 -0.000002035 -0.000002671 0.000004917 39 1 0.000003787 -0.000004529 -0.000005367 40 1 0.000001129 0.000000372 0.000000333 41 1 -0.000000727 0.000002868 0.000001291 42 1 -0.000002942 0.000000009 0.000003730 43 1 -0.000002341 -0.000001746 -0.000000321 44 1 0.000005328 0.000000765 0.000002416 45 1 0.000000287 -0.000006861 0.000010119 46 1 0.000001498 -0.000001426 -0.000001247 47 1 0.000004211 0.000001895 -0.000003713 48 1 0.000000151 -0.000004026 -0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042970 RMS 0.000008504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000023631 RMS 0.000005412 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= 1.20D-08 DEPred=-1.45D-08 R=-8.24D-01 Trust test=-8.24D-01 RLast= 2.07D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00105 0.00216 0.00287 0.00343 0.00439 Eigenvalues --- 0.00626 0.00753 0.00863 0.00999 0.01280 Eigenvalues --- 0.01468 0.01504 0.01620 0.01813 0.01835 Eigenvalues --- 0.01953 0.01984 0.02059 0.02118 0.02131 Eigenvalues --- 0.02139 0.02158 0.02198 0.02230 0.02285 Eigenvalues --- 0.02340 0.02383 0.02400 0.02636 0.02747 Eigenvalues --- 0.02956 0.03086 0.03604 0.04140 0.04211 Eigenvalues --- 0.04667 0.04803 0.05001 0.05336 0.05548 Eigenvalues --- 0.05569 0.05584 0.06150 0.06413 0.07065 Eigenvalues --- 0.07483 0.07728 0.08031 0.08562 0.10891 Eigenvalues --- 0.11079 0.11961 0.12957 0.13880 0.14195 Eigenvalues --- 0.14390 0.14935 0.15011 0.15287 0.15438 Eigenvalues --- 0.15596 0.15672 0.15715 0.15935 0.15962 Eigenvalues --- 0.16300 0.16835 0.17943 0.18129 0.19521 Eigenvalues --- 0.19749 0.20493 0.21161 0.21369 0.22144 Eigenvalues --- 0.22278 0.22379 0.22633 0.23068 0.23424 Eigenvalues --- 0.23974 0.24503 0.24737 0.25856 0.26621 Eigenvalues --- 0.27635 0.27876 0.28654 0.29739 0.30398 Eigenvalues --- 0.30672 0.31305 0.31950 0.32310 0.33240 Eigenvalues --- 0.33804 0.34089 0.34261 0.34545 0.34832 Eigenvalues --- 0.35020 0.35139 0.35420 0.35452 0.35613 Eigenvalues --- 0.35687 0.35814 0.36157 0.36376 0.36769 Eigenvalues --- 0.37082 0.37600 0.38477 0.39527 0.40870 Eigenvalues --- 0.41521 0.41766 0.42333 0.42461 0.43004 Eigenvalues --- 0.43971 0.45476 0.46479 0.46652 0.47258 Eigenvalues --- 0.47521 0.47923 0.49019 0.49516 0.50092 Eigenvalues --- 0.50226 0.51021 0.53740 0.55189 0.57540 Eigenvalues --- 0.59621 0.64240 1.26286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 192 191 190 189 188 RFO step: Lambda=-1.52918794D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02373 0.03675 0.04086 0.81209 0.08657 Iteration 1 RMS(Cart)= 0.00050093 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27955 -0.00002 -0.00010 0.00000 -0.00010 3.27945 R2 3.24843 0.00000 -0.00001 0.00000 -0.00001 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53570 0.00000 -0.00001 0.00000 -0.00001 2.53569 R5 2.64895 0.00001 0.00000 0.00000 0.00000 2.64895 R6 1.83712 0.00001 0.00002 0.00000 0.00002 1.83714 R7 2.55462 0.00002 0.00002 0.00000 0.00003 2.55464 R8 2.54390 0.00000 -0.00001 0.00000 -0.00002 2.54388 R9 2.73064 0.00002 0.00005 0.00000 0.00005 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49253 0.00002 0.00004 0.00000 0.00004 2.49257 R13 2.46010 0.00002 0.00005 0.00000 0.00005 2.46015 R14 2.60670 0.00001 0.00003 0.00000 0.00003 2.60673 R15 2.19088 -0.00001 -0.00001 0.00000 -0.00001 2.19087 R16 2.04184 0.00000 -0.00001 0.00000 0.00000 2.04184 R17 2.04208 0.00001 0.00001 0.00000 0.00001 2.04210 R18 2.93601 0.00001 0.00007 -0.00001 0.00006 2.93607 R19 2.06154 0.00000 -0.00001 0.00000 -0.00001 2.06153 R20 2.06090 0.00001 0.00003 0.00000 0.00003 2.06093 R21 2.95612 0.00001 0.00000 0.00000 0.00001 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90144 0.00001 0.00002 0.00000 0.00002 2.90146 R24 2.84629 0.00000 -0.00002 0.00001 -0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06315 0.00000 0.00001 0.00000 0.00001 2.06316 R27 2.06477 0.00000 -0.00001 0.00000 -0.00002 2.06476 R28 2.06417 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04027 -0.00001 -0.00001 0.00000 -0.00001 2.04026 R31 2.78692 0.00001 0.00002 -0.00001 0.00001 2.78693 R32 2.71384 0.00001 0.00004 0.00000 0.00003 2.71388 R33 2.64486 0.00001 0.00002 -0.00001 0.00001 2.64487 R34 2.64399 0.00001 0.00001 0.00000 0.00001 2.64400 R35 2.61832 0.00001 0.00001 0.00000 0.00002 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64400 0.00001 0.00002 0.00000 0.00002 2.64401 R38 2.04841 0.00001 0.00002 0.00000 0.00002 2.04843 R39 2.64288 0.00002 0.00005 0.00000 0.00005 2.64293 R40 2.61951 0.00000 0.00001 0.00000 0.00000 2.61951 R41 2.04849 0.00001 0.00002 0.00000 0.00002 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00001 0.00000 0.00000 2.63331 R44 2.63556 0.00000 0.00001 0.00000 0.00001 2.63557 R45 2.61842 0.00000 0.00001 0.00000 0.00001 2.61843 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61783 -0.00001 -0.00002 0.00000 -0.00002 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04691 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61556 -0.00001 -0.00002 0.00000 -0.00002 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56223 0.00000 0.00001 0.00000 0.00001 1.56224 A2 1.86722 0.00000 0.00002 -0.00001 0.00001 1.86723 A3 1.91283 -0.00001 -0.00002 0.00000 -0.00002 1.91281 A4 2.10689 -0.00001 -0.00007 -0.00001 -0.00007 2.10681 A5 2.26115 0.00002 0.00010 0.00001 0.00010 2.26125 A6 1.78632 0.00002 0.00004 0.00000 0.00003 1.78636 A7 1.78501 0.00001 0.00003 0.00000 0.00002 1.78503 A8 1.95887 0.00000 -0.00002 0.00000 -0.00001 1.95885 A9 2.01132 -0.00002 -0.00004 0.00000 -0.00003 2.01128 A10 2.12190 0.00001 0.00005 0.00000 0.00005 2.12195 A11 2.14995 0.00000 -0.00001 0.00000 -0.00001 2.14993 A12 1.92926 0.00000 -0.00001 0.00000 -0.00001 1.92926 A13 2.14402 0.00000 0.00001 0.00001 0.00002 2.14404 A14 2.20989 0.00000 -0.00001 -0.00001 -0.00001 2.20988 A15 1.95482 0.00002 0.00002 0.00001 0.00003 1.95485 A16 1.90601 -0.00001 0.00001 0.00000 0.00002 1.90602 A17 1.85578 0.00000 -0.00006 0.00000 -0.00007 1.85572 A18 1.92850 0.00000 0.00003 0.00000 0.00003 1.92853 A19 1.91805 -0.00001 -0.00004 0.00000 -0.00004 1.91802 A20 1.89861 0.00000 0.00003 -0.00001 0.00003 1.89863 A21 1.91666 0.00000 -0.00001 0.00000 -0.00001 1.91666 A22 1.92918 0.00000 0.00004 0.00000 0.00004 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91675 -0.00001 -0.00008 0.00000 -0.00008 1.91667 A25 1.90683 0.00000 -0.00002 0.00000 -0.00002 1.90680 A26 1.92694 0.00001 0.00007 0.00001 0.00007 1.92701 A27 1.94215 0.00001 0.00003 0.00001 0.00004 1.94219 A28 1.92724 0.00000 0.00003 0.00001 0.00005 1.92729 A29 1.88481 0.00000 0.00000 -0.00001 0.00000 1.88481 A30 1.91563 -0.00001 -0.00007 0.00000 -0.00008 1.91555 A31 1.90362 0.00000 0.00001 -0.00001 0.00000 1.90362 A32 1.88923 0.00000 0.00000 0.00000 -0.00001 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92791 0.00000 0.00002 0.00000 0.00002 1.92793 A35 1.92799 0.00001 0.00005 0.00000 0.00005 1.92804 A36 1.89997 0.00000 -0.00001 0.00000 -0.00001 1.89996 A37 1.89508 0.00000 -0.00003 0.00000 -0.00004 1.89504 A38 1.89196 0.00000 -0.00002 0.00000 -0.00002 1.89194 A39 1.98438 0.00000 0.00002 0.00000 0.00001 1.98440 A40 2.14164 0.00001 0.00006 0.00001 0.00007 2.14171 A41 2.15710 -0.00001 -0.00008 0.00000 -0.00008 2.15702 A42 1.92614 0.00001 0.00001 0.00000 0.00001 1.92615 A43 2.11196 0.00000 0.00004 0.00000 0.00005 2.11201 A44 2.24482 -0.00001 -0.00005 0.00000 -0.00005 2.24476 A45 1.99306 -0.00001 -0.00002 0.00000 -0.00002 1.99303 A46 2.08165 0.00000 -0.00001 0.00000 -0.00001 2.08164 A47 2.20841 0.00001 0.00003 0.00000 0.00003 2.20845 A48 2.11432 -0.00001 -0.00004 0.00000 -0.00004 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07852 0.00000 0.00003 0.00000 0.00003 2.07855 A51 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10682 A52 2.09872 0.00000 -0.00002 0.00000 -0.00001 2.09871 A53 2.07746 0.00000 0.00002 0.00000 0.00002 2.07748 A54 2.08924 0.00000 -0.00001 0.00000 -0.00001 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09243 0.00000 -0.00004 0.00001 -0.00003 2.09240 A58 2.09501 0.00000 0.00004 -0.00001 0.00003 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00001 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10036 0.00000 -0.00001 0.00000 -0.00001 2.10035 A63 2.10588 0.00000 -0.00002 0.00000 -0.00002 2.10586 A64 2.08347 0.00000 0.00001 0.00000 0.00001 2.08349 A65 2.09382 0.00000 0.00001 0.00000 0.00001 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14015 0.00000 0.00001 0.00000 0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 -0.00001 2.09343 A70 2.08731 0.00000 -0.00001 0.00000 -0.00001 2.08730 A71 2.10240 0.00000 0.00001 0.00000 0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 -0.00001 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00001 0.00001 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09936 0.00000 0.00002 0.00000 0.00002 2.09939 A77 2.12023 0.00000 -0.00002 0.00000 -0.00002 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08220 0.00000 0.00000 0.00000 -0.00001 2.08219 A81 2.08495 -0.00001 -0.00003 0.00000 -0.00003 2.08492 A82 2.05089 0.00001 0.00003 0.00000 0.00003 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14027 -0.00001 -0.00017 0.00001 -0.00016 3.14011 A85 3.14366 0.00001 0.00017 0.00000 0.00016 3.14382 D1 -0.00062 0.00000 -0.00001 -0.00001 -0.00002 -0.00064 D2 3.12917 0.00000 -0.00004 -0.00002 -0.00005 3.12912 D3 0.00835 0.00000 0.00004 0.00001 0.00005 0.00840 D4 -3.11018 0.00000 -0.00007 0.00000 -0.00007 -3.11024 D5 1.21026 0.00000 0.00021 0.00002 0.00023 1.21049 D6 -0.90724 0.00001 0.00028 0.00003 0.00032 -0.90692 D7 -3.00565 0.00000 0.00018 0.00002 0.00020 -3.00545 D8 0.00673 0.00000 -0.00006 0.00001 -0.00006 0.00667 D9 3.08180 0.00000 0.00009 0.00001 0.00010 3.08190 D10 -0.00853 0.00001 0.00010 -0.00001 0.00009 -0.00844 D11 3.13695 0.00000 0.00003 0.00001 0.00003 3.13698 D12 -3.07594 0.00000 -0.00006 -0.00002 -0.00008 -3.07602 D13 0.06954 0.00000 -0.00013 0.00000 -0.00014 0.06941 D14 -1.60641 0.00000 -0.00054 -0.00003 -0.00058 -1.60698 D15 2.53477 -0.00001 -0.00061 -0.00004 -0.00065 2.53412 D16 0.48898 0.00000 -0.00062 -0.00003 -0.00065 0.48833 D17 1.45388 0.00000 -0.00036 -0.00002 -0.00039 1.45349 D18 -0.68813 0.00000 -0.00043 -0.00003 -0.00046 -0.68859 D19 -2.73392 0.00000 -0.00044 -0.00002 -0.00046 -2.73438 D20 -0.00302 0.00000 0.00000 0.00000 0.00001 -0.00301 D21 3.13174 0.00000 0.00003 -0.00001 0.00002 3.13176 D22 -0.00186 0.00000 0.00005 -0.00001 0.00005 -0.00182 D23 -3.13649 0.00000 0.00003 0.00000 0.00003 -3.13646 D24 0.00614 0.00000 -0.00009 0.00001 -0.00008 0.00606 D25 -3.13952 0.00000 -0.00001 -0.00001 -0.00002 -3.13954 D26 -0.00731 0.00000 -0.00002 0.00000 -0.00001 -0.00733 D27 -3.13699 0.00000 0.00001 0.00001 0.00002 -3.13697 D28 0.01416 0.00000 0.00005 0.00000 0.00005 0.01421 D29 -3.13898 0.00000 0.00002 0.00001 0.00003 -3.13895 D30 0.92587 0.00000 -0.00025 -0.00001 -0.00026 0.92562 D31 3.05081 0.00000 -0.00026 -0.00001 -0.00027 3.05054 D32 -1.11651 0.00000 -0.00024 -0.00001 -0.00024 -1.11675 D33 3.05507 0.00000 -0.00020 0.00000 -0.00020 3.05487 D34 -1.10318 0.00000 -0.00021 0.00000 -0.00021 -1.10339 D35 1.01268 0.00000 -0.00019 0.00000 -0.00018 1.01250 D36 -1.13277 0.00000 -0.00016 -0.00001 -0.00017 -1.13294 D37 0.99217 0.00000 -0.00017 -0.00001 -0.00018 0.99199 D38 3.10804 0.00000 -0.00015 -0.00001 -0.00016 3.10788 D39 -1.02880 0.00000 0.00001 -0.00006 -0.00005 -1.02885 D40 1.10307 0.00000 -0.00004 -0.00004 -0.00009 1.10299 D41 -3.11755 0.00000 -0.00002 -0.00005 -0.00007 -3.11763 D42 3.13694 0.00000 0.00004 -0.00005 -0.00001 3.13693 D43 -1.01437 0.00000 -0.00001 -0.00004 -0.00005 -1.01442 D44 1.04819 0.00000 0.00001 -0.00004 -0.00003 1.04816 D45 1.03320 0.00000 0.00008 -0.00005 0.00002 1.03323 D46 -3.11810 0.00000 0.00003 -0.00004 -0.00001 -3.11812 D47 -1.05555 0.00000 0.00005 -0.00004 0.00000 -1.05555 D48 -0.03558 0.00000 -0.00010 0.00001 -0.00010 -0.03568 D49 -3.14090 0.00000 -0.00016 0.00000 -0.00016 -3.14106 D50 2.03809 0.00000 -0.00012 0.00000 -0.00012 2.03797 D51 -1.06723 0.00000 -0.00018 0.00000 -0.00018 -1.06741 D52 -2.13543 -0.00001 -0.00019 0.00000 -0.00019 -2.13562 D53 1.04244 -0.00001 -0.00025 0.00000 -0.00025 1.04219 D54 1.00208 0.00000 0.00011 0.00002 0.00013 1.00221 D55 3.10014 0.00000 0.00010 0.00002 0.00012 3.10026 D56 -1.08995 0.00000 0.00012 0.00003 0.00014 -1.08980 D57 -1.13651 0.00000 0.00009 0.00000 0.00010 -1.13641 D58 0.96155 0.00000 0.00009 0.00000 0.00009 0.96164 D59 3.05465 0.00000 0.00011 0.00000 0.00011 3.05476 D60 3.07963 0.00000 0.00014 0.00001 0.00015 3.07978 D61 -1.10550 0.00000 0.00013 0.00001 0.00014 -1.10536 D62 0.98760 0.00000 0.00015 0.00002 0.00016 0.98776 D63 2.36335 0.00000 -0.00006 0.00005 -0.00001 2.36334 D64 -0.79121 0.00000 -0.00009 0.00004 -0.00005 -0.79126 D65 -1.77243 0.00000 -0.00005 0.00007 0.00002 -1.77241 D66 1.35620 0.00000 -0.00008 0.00006 -0.00002 1.35618 D67 0.30350 0.00000 -0.00009 0.00006 -0.00003 0.30347 D68 -2.85106 0.00000 -0.00012 0.00005 -0.00007 -2.85113 D69 -0.01434 0.00000 -0.00006 0.00000 -0.00006 -0.01440 D70 3.13980 0.00000 -0.00003 -0.00001 -0.00004 3.13976 D71 3.10196 0.00000 0.00006 0.00000 0.00006 3.10202 D72 -0.02710 0.00000 0.00009 -0.00001 0.00008 -0.02701 D73 2.82992 0.00000 -0.00041 -0.00004 -0.00045 2.82946 D74 -0.31090 0.00000 -0.00048 -0.00004 -0.00052 -0.31142 D75 -0.32479 0.00000 -0.00045 -0.00003 -0.00048 -0.32527 D76 2.81758 0.00000 -0.00051 -0.00003 -0.00054 2.81703 D77 3.12951 0.00000 -0.00008 0.00000 -0.00008 3.12943 D78 -0.03273 0.00000 -0.00006 0.00001 -0.00005 -0.03278 D79 -0.01285 0.00000 -0.00001 0.00000 -0.00001 -0.01286 D80 3.10809 0.00000 0.00001 0.00001 0.00002 3.10810 D81 -3.13309 0.00000 0.00007 -0.00001 0.00006 -3.13303 D82 0.00330 0.00000 0.00009 0.00000 0.00009 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13754 0.00000 0.00002 0.00000 0.00002 -3.13751 D85 0.00725 0.00000 0.00004 0.00000 0.00004 0.00728 D86 3.13867 0.00000 0.00002 0.00000 0.00002 3.13869 D87 -3.11394 0.00000 0.00002 0.00000 0.00001 -3.11393 D88 0.01748 0.00000 0.00000 -0.00001 0.00000 0.01748 D89 3.14022 0.00000 -0.00010 -0.00002 -0.00012 3.14010 D90 0.00207 0.00000 -0.00005 0.00000 -0.00006 0.00201 D91 0.00874 0.00000 -0.00009 -0.00002 -0.00010 0.00864 D92 -3.12941 0.00000 -0.00004 0.00000 -0.00004 -3.12945 D93 3.13944 0.00000 0.00009 0.00002 0.00011 3.13954 D94 0.00009 0.00000 0.00009 0.00001 0.00010 0.00019 D95 -0.00560 0.00000 0.00005 0.00000 0.00005 -0.00556 D96 3.13824 0.00000 0.00005 -0.00001 0.00004 3.13827 D97 -0.00013 0.00000 -0.00002 0.00001 -0.00002 -0.00015 D98 -3.13649 0.00000 -0.00004 0.00000 -0.00004 -3.13653 D99 3.13920 0.00000 -0.00002 0.00001 -0.00001 3.13919 D100 0.00285 0.00000 -0.00004 0.00001 -0.00003 0.00281 D101 -3.10659 0.00000 -0.00003 -0.00001 -0.00004 -3.10663 D102 0.02502 0.00000 -0.00008 -0.00001 -0.00009 0.02493 D103 0.00067 0.00000 0.00003 0.00000 0.00002 0.00069 D104 3.13227 0.00000 -0.00002 0.00000 -0.00003 3.13224 D105 -0.02623 0.00000 0.00003 0.00001 0.00004 -0.02619 D106 3.10451 0.00000 0.00007 0.00001 0.00008 3.10459 D107 -3.13259 0.00000 -0.00003 0.00001 -0.00003 -3.13261 D108 -0.00185 0.00000 0.00001 0.00001 0.00002 -0.00183 D109 3.14076 0.00000 -0.00009 0.00001 -0.00008 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00925 0.00000 -0.00004 0.00001 -0.00004 0.00921 D112 -3.13058 0.00000 0.00005 0.00000 0.00005 -3.13053 D113 -3.14122 0.00000 0.00003 0.00000 0.00002 -3.14120 D114 -0.00121 0.00000 0.00013 -0.00001 0.00012 -0.00109 D115 -0.00140 0.00000 -0.00006 0.00000 -0.00006 -0.00146 D116 3.13862 0.00000 0.00004 0.00000 0.00004 3.13865 D117 0.00024 0.00000 0.00009 0.00000 0.00010 0.00034 D118 3.14119 0.00000 0.00013 0.00000 0.00014 3.14133 D119 -3.13975 0.00000 -0.00001 0.00000 0.00000 -3.13975 D120 0.00120 0.00000 0.00003 0.00000 0.00004 0.00124 D121 3.13234 0.00000 -0.00003 0.00000 -0.00004 3.13230 D122 0.00140 0.00000 -0.00007 -0.00001 -0.00008 0.00133 D123 -0.00862 0.00000 -0.00007 0.00000 -0.00007 -0.00870 D124 -3.13956 0.00000 -0.00011 -0.00001 -0.00012 -3.13968 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003253 0.000006 NO RMS Displacement 0.000501 0.000004 NO Predicted change in Energy=-2.615645D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988528 7.925115 6.666743 2 9 0 -2.032071 10.800193 2.837394 3 9 0 2.387627 9.510101 -0.021464 4 8 0 1.075899 8.398666 4.442605 5 7 0 1.120354 11.153803 5.092943 6 7 0 2.125828 10.890905 5.957482 7 7 0 2.739757 12.499676 4.489633 8 7 0 -0.505169 7.357810 6.483476 9 7 0 3.779343 4.284862 11.994645 10 6 0 3.068408 11.722523 5.555527 11 6 0 1.508226 12.107764 4.225955 12 6 0 -0.107236 10.392672 5.135216 13 6 0 -0.066060 9.168013 4.179969 14 6 0 -1.360511 8.308943 4.362939 15 6 0 -1.357722 7.090967 3.428090 16 6 0 -1.491129 7.853077 5.792525 17 6 0 -2.205383 7.240658 8.035364 18 6 0 -0.886400 7.012494 7.763406 19 6 0 2.993030 4.750069 11.280914 20 6 0 0.113066 6.438020 8.683202 21 6 0 -0.104073 6.415695 10.065680 22 6 0 0.834594 5.860822 10.920551 23 6 0 2.016618 5.324498 10.398247 24 6 0 2.249191 5.351324 9.019402 25 6 0 1.301654 5.905000 8.172567 26 6 0 0.048614 9.657470 2.738924 27 6 0 1.174544 9.344538 1.979865 28 6 0 1.292222 9.826348 0.686059 29 6 0 0.322379 10.622765 0.099421 30 6 0 -0.806461 10.941946 0.845712 31 6 0 -0.921973 10.458242 2.137369 32 1 0 4.026226 11.775160 6.052801 33 1 0 0.868662 12.478521 3.437755 34 1 0 0.945585 7.984802 5.312581 35 1 0 -2.220464 8.939536 4.125066 36 1 0 -2.753238 7.027850 8.941029 37 1 0 -1.004702 6.851662 10.484419 38 1 0 0.662220 5.848756 11.990672 39 1 0 3.167339 4.937779 8.618044 40 1 0 1.476190 5.923351 7.103281 41 1 0 1.956062 8.733224 2.410512 42 1 0 0.450911 10.982983 -0.913984 43 1 0 -1.596967 11.561136 0.438695 44 1 0 -0.943526 11.046101 4.882752 45 1 0 -0.223624 10.055651 6.165882 46 1 0 -0.469905 6.482157 3.610063 47 1 0 -2.246647 6.478312 3.596290 48 1 0 -1.352126 7.411045 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883114 0.000000 3 F 8.726244 5.419514 0.000000 4 O 4.657318 4.243055 4.783705 0.000000 5 N 5.457489 3.892342 5.519502 2.831201 0.000000 6 N 5.954461 5.199164 6.141902 3.099752 1.351858 7 N 7.647200 5.328084 5.423242 4.425937 2.190393 8 N 2.553918 5.241693 7.437396 2.783578 4.357232 9 N 9.351046 12.652166 13.176755 9.014726 10.093862 10 C 7.234749 5.852677 6.038303 4.031962 2.081428 11 C 6.608541 4.021387 5.055864 3.740489 1.346163 12 C 4.090997 3.025071 5.796087 2.419830 1.445020 13 C 4.033567 2.886472 4.877463 1.401764 2.486858 14 C 2.846977 2.997433 5.891885 2.439363 3.844584 15 C 3.720780 3.816022 5.637310 2.943098 5.041749 16 C 1.735411 4.208433 7.182823 2.951200 4.266621 17 C 1.718989 6.302319 9.547701 5.001571 5.918705 18 C 2.540569 6.318609 8.806900 4.098757 5.320608 19 C 8.194542 11.539006 12.278769 7.984366 9.099764 20 C 3.987160 7.602870 9.506972 4.770098 6.011921 21 C 4.706506 8.671166 10.841328 6.078114 6.976890 22 C 6.080498 9.897100 11.638593 6.961513 7.877710 23 C 6.763048 10.175540 11.235092 6.767948 7.932864 24 C 6.292305 9.286366 9.952479 5.622274 7.096486 25 C 4.975343 7.971243 9.017663 4.492433 6.088258 26 C 5.258617 2.375871 3.621110 2.354237 2.988150 27 C 6.427500 3.624454 2.346124 2.639980 3.601060 28 C 7.596584 4.077688 1.341832 4.024514 4.605682 29 C 7.833846 3.615441 2.349017 4.937374 5.084686 30 C 6.909927 2.342863 3.606157 4.790532 4.668669 31 C 5.585930 1.356201 4.063617 3.680688 3.659279 32 H 8.025370 6.927653 6.686717 4.764228 3.122740 33 H 6.785116 3.404625 4.804681 4.206886 2.134918 34 H 4.161077 4.787423 5.732195 0.972174 3.181408 35 H 2.842375 2.270603 6.225251 3.355500 4.123206 36 H 2.456180 7.211450 10.626210 6.064424 6.843681 37 H 4.434244 8.667374 11.355561 6.574620 7.217499 38 H 6.781109 10.749810 12.675720 7.977874 8.713901 39 H 7.115227 9.737437 9.805875 5.812585 7.433400 40 H 4.912365 7.368126 8.028542 3.656037 5.614776 41 H 6.574003 4.512183 2.589265 2.239647 3.708510 42 H 8.868355 4.502383 2.591687 5.980164 6.046529 43 H 7.344772 2.553841 4.505049 5.759924 5.404792 44 H 4.135845 2.329998 6.124313 3.358678 2.077350 45 H 3.526293 3.860526 6.737915 2.721037 2.040444 46 H 4.215315 4.656481 5.524666 2.599163 5.152877 47 H 3.474379 4.393247 6.614861 3.929799 5.952889 48 H 4.613697 3.486323 4.916990 3.333111 5.240342 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436392 6.398730 0.000000 9 N 9.100618 11.175379 7.627125 0.000000 10 C 1.319702 1.359451 5.716840 9.863390 0.000000 11 C 2.204623 1.319010 5.631361 11.256478 2.085747 12 C 2.431240 3.600224 3.344629 9.973093 3.468412 13 C 3.306401 4.366747 2.962397 9.985061 4.271133 14 C 4.622083 5.864341 2.476478 10.042622 5.717527 15 C 5.742166 6.868067 3.183305 10.375428 6.750402 16 C 4.726308 6.417851 1.301853 8.886862 5.984828 17 C 6.033347 8.042629 2.304953 7.760771 7.351842 18 C 5.232298 7.346820 1.379421 6.863855 6.534494 19 C 8.173177 10.307378 6.484837 1.159361 9.022242 20 C 5.595439 7.824909 2.463132 5.389186 6.814864 21 C 6.471263 8.728945 3.725674 4.831384 7.653008 22 C 7.183389 9.437199 4.870685 3.508400 8.254268 23 C 7.121601 9.322973 5.081259 2.595482 8.092769 24 C 6.330681 8.476933 4.247753 3.511521 7.298063 25 C 5.517709 7.689076 2.868501 4.834466 6.619206 26 C 4.024337 4.287816 4.429083 11.333650 4.617017 27 C 4.372371 4.324780 5.201060 11.518728 4.693282 28 C 5.442066 4.869211 6.552429 12.836586 5.519243 29 C 6.135243 5.351680 7.218097 13.914595 6.206387 30 C 5.893311 5.317927 6.687390 13.771168 6.148680 31 C 4.906073 4.807168 5.354909 12.545073 5.404197 32 H 2.098215 2.150214 6.342870 9.564048 1.080494 33 H 3.232649 2.146600 6.114370 12.199528 3.145692 34 H 3.202235 4.927513 1.966927 8.146761 4.305341 35 H 5.104492 6.116477 3.317558 10.935901 6.145193 36 H 6.901451 8.940291 3.346977 7.715126 8.209333 37 H 6.827068 9.047568 4.063652 5.635275 8.038003 38 H 7.997799 10.237992 5.828314 3.487440 9.038914 39 H 6.603260 8.626059 4.888787 3.493176 7.444565 40 H 5.139210 7.188589 2.523413 5.649301 6.209758 41 H 4.155166 4.372994 4.953630 10.722307 4.479324 42 H 7.073251 6.061209 8.293273 14.918981 7.018033 43 H 6.690696 6.008172 7.443073 14.676131 6.926307 44 H 3.255774 3.979196 4.044498 10.890311 4.123808 45 H 2.502199 4.191026 2.731022 9.126895 3.740116 46 H 5.628967 6.876490 3.004082 9.653260 6.615583 47 H 6.645656 7.868870 3.484552 10.566747 7.719467 48 H 6.080890 6.860937 4.186646 11.334659 6.941916 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335061 1.553700 0.000000 14 C 4.762296 2.551281 1.564315 0.000000 15 C 5.832538 3.921639 2.558873 1.535388 0.000000 16 C 5.436234 2.965933 2.521947 1.506184 2.487802 17 C 7.210493 4.769515 4.812013 3.916855 4.686994 18 C 6.649028 4.352020 4.261483 3.669978 4.361567 19 C 10.301105 8.900573 8.905037 8.915003 9.277698 20 C 7.345714 5.317518 5.269160 4.933199 5.495976 21 C 8.312734 6.334495 6.497560 6.138752 6.788610 22 C 9.181268 7.409103 7.562020 7.335807 7.902941 23 C 9.185224 7.608983 7.601127 7.532387 7.942900 24 C 8.317190 6.786371 6.583890 6.592428 6.877422 25 C 7.354774 5.599077 5.334673 5.232527 5.566764 26 C 3.216468 2.511379 1.526214 2.538027 3.006605 27 C 3.576546 3.563395 2.531939 3.630151 3.686232 28 C 4.216916 4.698319 3.806014 4.781104 4.692893 29 C 4.543098 5.059323 4.349490 5.134538 5.135794 30 C 4.259454 4.380692 3.848675 4.428381 4.669326 31 C 3.604023 3.107279 2.563102 3.124894 3.632407 32 H 3.128628 4.454070 5.201108 6.624744 7.603793 33 H 1.080631 2.860860 3.519099 4.817734 5.829461 34 H 4.300714 2.633957 1.925156 2.514949 3.107325 35 H 4.893974 2.756400 2.167180 1.092588 2.155761 36 H 8.136187 5.727789 5.871023 4.953766 5.687173 37 H 8.550426 6.477512 6.781786 6.302602 7.069206 38 H 10.009083 8.260538 8.517918 8.265970 8.884878 39 H 8.570402 7.253191 6.931541 7.069094 7.214431 40 H 6.821070 5.133745 4.631643 4.609490 4.785542 41 H 3.857967 3.799339 2.721947 3.871904 3.835836 42 H 5.366752 6.103509 5.432286 6.186894 6.105125 43 H 4.927916 5.063785 4.697642 5.102191 5.382948 44 H 2.751291 1.090913 2.188850 2.817111 4.234464 45 H 3.312672 1.090597 2.180958 2.755740 4.191781 46 H 5.994980 4.213045 2.775195 2.167291 1.091779 47 H 6.796049 4.718854 3.511428 2.173522 1.092623 48 H 5.799530 4.243875 2.822648 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226354 1.365920 0.000000 19 C 7.736844 6.615143 5.704507 0.000000 20 C 3.596087 2.537543 1.474780 4.229832 0.000000 21 C 4.716974 3.036157 2.503731 3.720638 1.399605 22 C 5.972832 4.412450 3.775677 2.454074 2.420639 23 C 6.317489 5.203861 4.268399 1.436123 2.793711 24 C 5.537282 4.937726 3.764165 2.455451 2.420117 25 C 4.154425 3.755279 2.486270 3.722423 1.399143 26 C 3.866668 6.242897 5.754613 10.281914 6.760432 27 C 4.885350 7.247019 6.567744 10.532119 7.383041 28 C 6.141403 8.539983 7.921679 11.870648 8.765013 29 C 6.585698 8.989295 8.557562 12.909172 9.551816 30 C 5.872039 8.206559 7.956222 12.714909 9.086095 31 C 4.524487 6.840053 6.597479 11.467994 7.751220 32 H 6.774340 7.957714 7.052875 8.817741 7.121579 33 H 5.701605 7.617282 7.188112 11.214145 8.035751 34 H 2.487021 4.230354 3.210622 7.090594 3.800882 35 H 2.119608 4.263431 4.327902 9.794810 5.699082 36 H 3.490988 1.079658 2.207287 6.609308 2.937699 37 H 4.822169 2.755145 2.728328 4.586170 2.159835 38 H 6.860848 5.079861 4.649976 2.672742 3.404139 39 H 6.179308 5.874428 4.633319 2.675162 3.403462 40 H 3.774507 4.019709 2.683995 4.596739 2.149219 41 H 4.908747 7.154323 6.300315 9.778796 6.929014 42 H 7.651477 10.057422 9.635885 13.929362 10.624350 43 H 6.513401 8.760484 8.651383 13.601926 9.856085 44 H 3.364960 5.100259 4.956956 9.801682 6.065824 45 H 2.568520 3.917463 3.500308 8.041120 4.420125 46 H 2.772266 4.813574 4.207729 8.592671 5.106715 47 H 2.698932 4.504249 4.415935 9.460153 5.607722 48 H 3.440135 5.718211 5.414476 10.252847 6.540396 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412624 2.787743 2.408693 1.386186 0.000000 26 C 8.013349 9.053802 9.017367 7.926527 6.721281 27 C 8.694445 9.601443 9.366907 8.164294 7.084923 28 C 10.077672 10.985429 10.729305 9.507167 8.451323 29 C 10.826247 11.833652 11.705037 10.538821 9.401701 30 C 10.295052 11.402336 11.435752 10.363458 9.137712 31 C 8.936960 10.068072 10.160351 9.137793 7.880365 32 H 7.866793 8.298247 8.033210 7.295494 6.809954 33 H 9.035124 9.989362 10.047203 9.157379 8.112775 34 H 5.114277 5.997744 5.838520 4.730234 3.554136 35 H 6.792626 8.061667 8.388930 7.537081 6.164088 36 H 2.942389 4.260634 5.270334 5.276474 4.277088 37 H 1.084686 2.134241 3.386448 3.871060 3.400016 38 H 2.148073 1.083981 2.155240 3.405049 3.871687 39 H 3.870661 3.405179 2.154723 1.084022 2.148196 40 H 3.393441 3.871319 3.392269 2.143890 1.083593 41 H 8.259339 9.051472 8.684871 7.429710 6.452006 42 H 11.904669 12.901162 12.745056 11.559479 10.443902 43 H 11.017401 12.176837 12.294157 11.268683 10.010327 44 H 7.000577 8.154989 8.480559 7.728894 6.503433 45 H 5.335915 6.428319 6.731671 6.032253 4.856043 46 H 6.466316 7.451914 7.321367 6.158994 4.928284 47 H 6.815244 7.969953 8.110076 7.133919 5.819059 48 H 7.846054 8.947742 8.940606 7.825851 6.543795 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382125 1.390363 0.000000 31 C 1.394684 2.379187 2.721810 2.393473 1.384085 32 H 5.593548 5.534331 6.330447 7.105577 7.152824 33 H 3.019796 3.469994 3.845160 3.858332 3.447577 34 H 3.197825 3.606702 4.991608 5.875736 5.636248 35 H 2.754185 4.036334 4.995214 5.050261 4.094290 36 H 7.295984 8.321797 9.609467 10.027805 9.200231 37 H 8.305102 9.126389 10.494402 11.127918 10.472554 38 H 10.023854 10.615988 12.000517 12.818288 12.341302 39 H 8.158798 8.213171 9.504239 10.629196 10.594822 40 H 5.918549 6.168054 7.513186 8.512921 8.339902 41 H 2.144864 1.081634 2.146938 3.403003 3.867633 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740189 3.975964 4.909032 4.966083 4.040708 45 H 3.460737 4.470267 5.690240 6.117327 5.424890 46 H 3.333221 3.681709 4.778965 5.486070 5.257816 47 H 4.013770 4.746854 5.674714 6.000373 5.437264 48 H 2.671078 3.207113 3.963380 4.282199 3.889800 31 32 33 34 35 31 C 0.000000 32 H 6.445894 0.000000 33 H 2.996482 4.159735 0.000000 34 H 4.437077 4.940151 4.869744 0.000000 35 H 2.818419 7.125872 4.747580 3.513627 0.000000 36 H 7.836511 8.765840 8.550673 5.269031 5.208828 37 H 9.093267 8.318071 9.210131 5.642298 6.802842 38 H 10.992934 9.038645 10.823530 7.017113 8.929195 39 H 9.444423 7.353090 9.433033 5.014641 8.076467 40 H 7.139797 6.469147 7.534947 2.781677 5.624267 41 H 3.366508 5.177375 4.032978 3.162784 4.519472 42 H 3.386875 7.870611 4.620474 6.928485 6.058378 43 H 2.134826 7.948854 3.989396 6.558162 4.566275 44 H 2.807698 5.157420 2.724678 3.622851 2.577261 45 H 4.108368 4.585927 3.808684 2.526576 3.065617 46 H 4.264088 7.361933 6.146368 2.675841 3.060783 47 H 4.441064 8.569713 6.762603 3.924986 2.517521 48 H 3.087255 7.837996 5.632243 3.766535 2.474371 36 37 38 39 40 36 H 0.000000 37 H 2.338905 0.000000 38 H 4.728206 2.460334 0.000000 39 H 6.286967 4.955020 4.298851 0.000000 40 H 4.741867 4.295193 4.955270 2.475044 0.000000 41 H 8.230034 8.803089 10.088292 7.376046 5.490696 42 H 11.091931 12.211069 13.890107 11.609610 9.535597 43 H 9.704500 11.110647 13.083706 11.552887 9.254491 44 H 5.990911 6.998267 8.950605 8.256102 6.085092 45 H 4.823688 5.433727 7.239534 6.610925 4.565521 46 H 5.824997 6.905021 8.480419 6.379226 4.037589 47 H 5.396745 7.009147 8.906374 7.543375 5.144559 48 H 6.716248 8.127399 9.939390 8.087593 5.699708 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457463 5.962431 4.521270 0.000000 45 H 4.539013 7.172130 6.078916 1.773605 0.000000 46 H 3.520163 6.447662 6.092936 4.761685 4.400310 47 H 4.914617 6.921810 6.018935 4.921158 4.846935 48 H 3.562721 5.185043 4.589815 4.430084 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329294 0.0729436 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988481323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563981709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000400 0.000157 -0.000204 Rot= 1.000000 -0.000007 0.000005 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000039 -0.000000057 0.000000101 2 9 0.000000193 0.000000486 0.000000564 3 9 0.000000158 0.000000838 0.000000005 4 8 0.000000666 0.000000291 -0.000000569 5 7 0.000000333 -0.000000309 0.000000537 6 7 0.000000494 -0.000000138 0.000000242 7 7 -0.000000129 -0.000000302 0.000000726 8 7 0.000000036 -0.000000068 -0.000000631 9 7 -0.000000372 -0.000001791 -0.000001097 10 6 0.000000853 -0.000000510 0.000001019 11 6 0.000000463 0.000000309 0.000000198 12 6 -0.000000447 -0.000000160 0.000001027 13 6 0.000000313 0.000000399 0.000000765 14 6 -0.000000826 0.000000588 -0.000000291 15 6 0.000000115 0.000000496 -0.000000554 16 6 0.000000699 0.000000821 0.000000388 17 6 -0.000000534 0.000000098 -0.000000132 18 6 -0.000000463 -0.000000098 -0.000000707 19 6 0.000000022 -0.000001809 -0.000001334 20 6 -0.000000001 -0.000001076 -0.000000550 21 6 0.000000001 -0.000001273 0.000000869 22 6 0.000000183 -0.000001264 -0.000000440 23 6 -0.000000623 -0.000000820 -0.000000498 24 6 0.000000459 -0.000001449 -0.000000115 25 6 -0.000000208 -0.000000575 -0.000001098 26 6 -0.000000322 0.000000851 0.000000192 27 6 -0.000000207 0.000000577 0.000000254 28 6 0.000000005 0.000000779 -0.000000079 29 6 -0.000000355 0.000001273 0.000000539 30 6 -0.000000064 0.000001235 0.000000716 31 6 -0.000000245 0.000001135 0.000000577 32 1 0.000000313 -0.000000690 0.000000453 33 1 0.000000404 0.000000254 0.000000965 34 1 -0.000000202 -0.000000159 0.000000151 35 1 -0.000000115 0.000000867 0.000000068 36 1 -0.000000048 -0.000000385 0.000000031 37 1 -0.000000012 -0.000000770 -0.000000441 38 1 0.000000126 -0.000001324 -0.000001123 39 1 -0.000000390 -0.000001078 -0.000000966 40 1 -0.000000283 -0.000000445 -0.000000871 41 1 0.000000074 0.000000267 -0.000000025 42 1 -0.000000012 0.000001322 0.000000432 43 1 0.000000296 0.000001339 0.000000777 44 1 0.000000655 0.000000266 0.000000555 45 1 0.000000281 0.000000056 -0.000000024 46 1 -0.000000317 0.000000503 -0.000000335 47 1 -0.000000560 0.000000568 -0.000000192 48 1 -0.000000450 0.000000935 -0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000846 RMS 0.000000193 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 DE= -2.60D-08 DEPred=-2.62D-08 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.03D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00048 0.00238 0.00399 0.00423 0.00459 Eigenvalues --- 0.00557 0.00730 0.00861 0.01113 0.01454 Eigenvalues --- 0.01492 0.01658 0.01747 0.01801 0.01897 Eigenvalues --- 0.01960 0.02010 0.02088 0.02139 0.02155 Eigenvalues --- 0.02181 0.02199 0.02228 0.02263 0.02352 Eigenvalues --- 0.02401 0.02438 0.02574 0.02763 0.02881 Eigenvalues --- 0.03104 0.03260 0.03751 0.04138 0.04541 Eigenvalues --- 0.04754 0.04918 0.05126 0.05304 0.05465 Eigenvalues --- 0.05552 0.05776 0.06304 0.06654 0.06886 Eigenvalues --- 0.07250 0.07706 0.08340 0.08686 0.10348 Eigenvalues --- 0.11767 0.12661 0.13320 0.14036 0.14150 Eigenvalues --- 0.14548 0.15037 0.15214 0.15409 0.15530 Eigenvalues --- 0.15640 0.15672 0.15900 0.15967 0.16070 Eigenvalues --- 0.17093 0.17905 0.18091 0.18722 0.18779 Eigenvalues --- 0.20172 0.20892 0.21481 0.21714 0.22222 Eigenvalues --- 0.22458 0.22590 0.22695 0.23429 0.23953 Eigenvalues --- 0.24056 0.24425 0.24747 0.25585 0.26673 Eigenvalues --- 0.27883 0.28665 0.29282 0.30327 0.30774 Eigenvalues --- 0.31148 0.31699 0.32137 0.32468 0.33606 Eigenvalues --- 0.34096 0.34171 0.34538 0.34754 0.35062 Eigenvalues --- 0.35138 0.35421 0.35512 0.35577 0.35695 Eigenvalues --- 0.35830 0.36122 0.36463 0.36632 0.36952 Eigenvalues --- 0.37234 0.38084 0.38869 0.39888 0.41138 Eigenvalues --- 0.41515 0.41950 0.42186 0.43605 0.44235 Eigenvalues --- 0.44874 0.45325 0.46335 0.47046 0.47691 Eigenvalues --- 0.48002 0.48217 0.49267 0.50201 0.50406 Eigenvalues --- 0.51029 0.52937 0.53972 0.55034 0.57731 Eigenvalues --- 0.61388 0.65219 1.27229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 193 192 191 190 189 RFO step: Lambda=-2.23739491D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.77968 -0.00315 0.00494 0.01155 0.20698 Iteration 1 RMS(Cart)= 0.00008015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00001 -0.00002 3.27944 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 0.00001 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00001 0.00001 2.46015 R14 2.60673 0.00000 0.00000 0.00002 0.00002 2.60675 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00002 0.00001 2.95614 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00002 0.00002 2.90148 R24 2.84628 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00001 0.00002 2.78695 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61782 R48 2.62740 0.00000 0.00000 0.00001 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56226 A2 1.86723 0.00000 0.00000 -0.00001 -0.00001 1.86722 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00001 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95485 0.00000 0.00000 -0.00001 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 -0.00001 -0.00001 1.90601 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00002 0.00002 1.92855 A19 1.91802 0.00000 0.00000 -0.00002 -0.00002 1.91800 A20 1.89863 0.00000 0.00000 0.00001 0.00001 1.89864 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00001 0.00001 1.92923 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91666 A25 1.90680 0.00000 0.00000 0.00001 0.00001 1.90682 A26 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 -0.00001 -0.00001 1.88480 A30 1.91555 0.00000 0.00000 -0.00001 -0.00001 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00001 1.90362 A32 1.88922 0.00000 0.00000 0.00001 0.00001 1.88923 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98439 A40 2.14171 0.00000 0.00000 0.00001 0.00001 2.14172 A41 2.15702 0.00000 0.00000 -0.00001 -0.00001 2.15701 A42 1.92615 0.00000 0.00000 -0.00001 -0.00001 1.92614 A43 2.11201 0.00000 0.00000 0.00002 0.00002 2.11202 A44 2.24476 0.00000 0.00000 -0.00001 -0.00001 2.24475 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 -0.00002 -0.00002 2.08163 A47 2.20845 0.00000 0.00000 0.00002 0.00002 2.20846 A48 2.11428 0.00000 0.00000 0.00001 0.00001 2.11429 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 -0.00001 2.10681 A52 2.09871 0.00000 0.00000 -0.00001 -0.00001 2.09870 A53 2.07748 0.00000 0.00000 0.00001 0.00001 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00001 0.00001 2.09241 A58 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09503 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00001 0.00001 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A74 2.13634 0.00000 0.00000 -0.00001 -0.00001 2.13633 A75 2.06359 0.00000 0.00000 0.00001 0.00001 2.06360 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 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0.00003 0.00001 0.30349 D68 -2.85113 0.00000 -0.00002 0.00002 0.00000 -2.85112 D69 -0.01440 0.00000 0.00000 0.00001 0.00001 -0.01439 D70 3.13976 0.00000 0.00000 0.00001 0.00001 3.13977 D71 3.10202 0.00000 0.00000 -0.00001 -0.00001 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82946 0.00000 0.00000 -0.00004 -0.00003 2.82943 D74 -0.31142 0.00000 0.00000 -0.00002 -0.00002 -0.31143 D75 -0.32527 0.00000 0.00000 -0.00004 -0.00004 -0.32531 D76 2.81703 0.00000 0.00000 -0.00002 -0.00002 2.81701 D77 3.12943 0.00000 0.00000 0.00002 0.00002 3.12946 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 -0.00002 -0.00002 3.10808 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 -0.00001 -0.00001 0.00337 D83 0.00926 0.00000 0.00000 0.00002 0.00002 0.00928 D84 -3.13751 0.00000 0.00000 0.00001 0.00001 -3.13751 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13869 0.00000 0.00000 -0.00002 -0.00002 3.13868 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00001 0.01748 D89 3.14010 0.00000 0.00000 0.00003 0.00003 3.14013 D90 0.00201 0.00000 0.00000 0.00002 0.00002 0.00203 D91 0.00864 0.00000 0.00000 0.00003 0.00003 0.00867 D92 -3.12945 0.00000 0.00000 0.00001 0.00001 -3.12943 D93 3.13954 0.00000 0.00000 -0.00001 -0.00001 3.13953 D94 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 -0.00001 -0.00001 3.13827 D97 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00017 D98 -3.13653 0.00000 0.00000 -0.00001 -0.00001 -3.13654 D99 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 -0.00004 -0.00003 -3.10666 D102 0.02493 0.00000 0.00000 -0.00002 -0.00002 0.02491 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00000 0.00001 0.00001 3.13226 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02619 D106 3.10459 0.00000 0.00000 0.00003 0.00003 3.10462 D107 -3.13261 0.00000 0.00000 -0.00003 -0.00004 -3.13265 D108 -0.00183 0.00000 0.00000 -0.00001 -0.00001 -0.00184 D109 3.14068 0.00000 0.00000 0.00002 0.00002 3.14070 D110 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 -0.00001 -0.00001 -3.13054 D113 -3.14120 0.00000 0.00000 -0.00002 -0.00002 -3.14122 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 -0.00001 -0.00001 -0.00147 D116 3.13865 0.00000 0.00000 0.00002 0.00002 3.13867 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00002 0.00002 3.14135 D119 -3.13975 0.00000 0.00000 -0.00002 -0.00002 -3.13978 D120 0.00124 0.00000 0.00000 -0.00001 -0.00001 0.00123 D121 3.13230 0.00000 0.00000 0.00003 0.00003 3.13234 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00002 0.00002 -0.00868 D124 -3.13968 0.00000 0.00000 -0.00001 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000483 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-9.293516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988551 7.925108 6.666720 2 9 0 -2.031997 10.800276 2.837405 3 9 0 2.387583 9.509846 -0.021494 4 8 0 1.075911 8.398696 4.442646 5 7 0 1.120328 11.153826 5.092980 6 7 0 2.125776 10.890944 5.957553 7 7 0 2.739711 12.499761 4.489763 8 7 0 -0.505194 7.357813 6.483469 9 7 0 3.779445 4.284789 11.994455 10 6 0 3.068347 11.722597 5.555653 11 6 0 1.508203 12.107822 4.226026 12 6 0 -0.107260 10.392691 5.135233 13 6 0 -0.066052 9.168033 4.179986 14 6 0 -1.360515 8.308963 4.362930 15 6 0 -1.357712 7.090979 3.428076 16 6 0 -1.491154 7.853089 5.792515 17 6 0 -2.205424 7.240666 8.035355 18 6 0 -0.886436 7.012500 7.763408 19 6 0 2.993082 4.750060 11.280823 20 6 0 0.113046 6.438022 8.683196 21 6 0 -0.104049 6.415725 10.065689 22 6 0 0.834649 5.860870 10.920535 23 6 0 2.016646 5.324512 10.398192 24 6 0 2.249171 5.351307 9.019340 25 6 0 1.301616 5.904990 8.172529 26 6 0 0.048641 9.657473 2.738936 27 6 0 1.174536 9.344448 1.979871 28 6 0 1.292222 9.826203 0.686042 29 6 0 0.322414 10.622662 0.099401 30 6 0 -0.806399 10.941934 0.845701 31 6 0 -0.921917 10.458278 2.137376 32 1 0 4.026138 11.775258 6.052969 33 1 0 0.868659 12.478566 3.437802 34 1 0 0.945594 7.984872 5.312641 35 1 0 -2.220456 8.939564 4.125041 36 1 0 -2.753279 7.027854 8.941020 37 1 0 -1.004657 6.851720 10.484444 38 1 0 0.662321 5.848836 11.990662 39 1 0 3.167299 4.937742 8.617955 40 1 0 1.476113 5.923327 7.103235 41 1 0 1.956019 8.733094 2.410527 42 1 0 0.450941 10.982821 -0.914027 43 1 0 -1.596882 11.561143 0.438671 44 1 0 -0.943542 11.046124 4.882767 45 1 0 -0.223655 10.055652 6.165888 46 1 0 -0.469866 6.482201 3.610020 47 1 0 -2.246611 6.478292 3.596306 48 1 0 -1.352163 7.411059 2.383726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883159 0.000000 3 F 8.726192 5.419520 0.000000 4 O 4.657322 4.243051 4.783689 0.000000 5 N 5.457488 3.892270 5.519642 2.831192 0.000000 6 N 5.954448 5.199098 6.142066 3.099751 1.351858 7 N 7.647195 5.328013 5.423561 4.425966 2.190390 8 N 2.553912 5.241704 7.437335 2.783575 4.357236 9 N 9.351067 12.652114 13.176552 9.014607 10.093806 10 C 7.234736 5.852610 6.038565 4.031984 2.081428 11 C 6.608547 4.021313 5.056106 3.740510 1.346166 12 C 4.090998 3.025021 5.796161 2.419832 1.445021 13 C 4.033574 2.886465 4.877457 1.401767 2.486852 14 C 2.846980 2.997458 5.891819 2.439381 3.844581 15 C 3.720783 3.816077 5.637170 2.943128 5.041757 16 C 1.735402 4.208455 7.182767 2.951213 4.266621 17 C 1.718985 6.302348 9.547655 5.001575 5.918701 18 C 2.540564 6.318628 8.806851 4.098756 5.320608 19 C 8.194560 11.538970 12.278622 7.984281 9.099716 20 C 3.987167 7.602877 9.506906 4.770075 6.011912 21 C 4.706546 8.671180 10.841267 6.078083 6.976857 22 C 6.080533 9.897090 11.638498 6.961452 7.877652 23 C 6.763061 10.175510 11.234967 6.767874 7.932816 24 C 6.292298 9.286333 9.952351 5.622210 7.096466 25 C 4.975327 7.971220 9.017556 4.492387 6.088249 26 C 5.258623 2.375868 3.621107 2.354237 2.988162 27 C 6.427470 3.624452 2.346125 2.639969 3.601144 28 C 7.596558 4.077697 1.341829 4.024505 4.605782 29 C 7.833835 3.615448 2.349021 4.937364 5.084745 30 C 6.909941 2.342870 3.606165 4.790529 4.668678 31 C 5.585954 1.356201 4.063623 3.680688 3.659255 32 H 8.025348 6.927585 6.687006 4.764256 3.122736 33 H 6.785129 3.404547 4.804909 4.206899 2.134921 34 H 4.161082 4.787414 5.732178 0.972174 3.181360 35 H 2.842398 2.270633 6.225191 3.355510 4.123191 36 H 2.456188 7.211486 10.626166 6.064427 6.843676 37 H 4.434300 8.667394 11.355512 6.574589 7.217448 38 H 6.781160 10.749801 12.675622 7.977805 8.713823 39 H 7.115206 9.737388 9.805721 5.812513 7.433386 40 H 4.912321 7.368091 8.028427 3.656001 5.614786 41 H 6.573949 4.512177 2.589269 2.239625 3.708622 42 H 8.868339 4.502393 2.591689 5.980153 6.046606 43 H 7.344800 2.553854 4.505057 5.759923 5.404788 44 H 4.135855 2.329952 6.124403 3.358686 2.077342 45 H 3.526288 3.860488 6.737964 2.721017 2.040444 46 H 4.215349 4.656497 5.524450 2.599163 5.152860 47 H 3.474362 4.393351 6.614722 3.929809 5.952892 48 H 4.613680 3.486372 4.916879 3.333186 5.240379 6 7 8 9 10 6 N 0.000000 7 N 2.262657 0.000000 8 N 4.436396 6.398742 0.000000 9 N 9.100554 11.175295 7.627095 0.000000 10 C 1.319700 1.359451 5.716850 9.863306 0.000000 11 C 2.204626 1.319009 5.631377 11.256415 2.085750 12 C 2.431238 3.600224 3.344634 9.973057 3.468411 13 C 3.306400 4.366770 2.962394 9.984981 4.271149 14 C 4.622086 5.864361 2.476478 10.042576 5.717543 15 C 5.742184 6.868113 3.183302 10.375352 6.750442 16 C 4.726307 6.417861 1.301857 8.886846 5.984834 17 C 6.033331 8.042615 2.304963 7.760821 7.351822 18 C 5.232290 7.346817 1.379431 6.863863 6.534485 19 C 8.173119 10.307306 6.484822 1.159360 9.022167 20 C 5.595420 7.824892 2.463136 5.389186 6.814841 21 C 6.471204 8.728884 3.725688 4.831413 7.652934 22 C 7.183303 9.437106 4.870686 3.508441 8.254163 23 C 7.121542 9.322905 5.081246 2.595484 8.092698 24 C 6.330667 8.476916 4.247734 3.511482 7.298049 25 C 5.517708 7.689076 2.868481 4.834439 6.619209 26 C 4.024356 4.287873 4.429074 11.333546 4.617061 27 C 4.372467 4.324966 5.201020 11.518576 4.693435 28 C 5.442179 4.869438 6.552389 12.836422 5.519423 29 C 6.135310 5.351831 7.218067 13.914453 6.206503 30 C 5.893325 5.317980 6.687382 13.771066 6.148718 31 C 4.906056 4.807172 5.354910 12.544990 5.404195 32 H 2.098211 2.150212 6.342880 9.563955 1.080491 33 H 3.232651 2.146603 6.114382 12.199466 3.145696 34 H 3.202186 4.927495 1.966934 8.146654 4.305313 35 H 5.104480 6.116476 3.317565 10.935877 6.145189 36 H 6.901429 8.940268 3.346986 7.715203 8.209302 37 H 6.826982 9.047478 4.063668 5.635326 8.037896 38 H 7.997684 10.237863 5.828317 3.487509 9.038770 39 H 6.603265 8.626061 4.888760 3.493111 7.444577 40 H 5.139247 7.188629 2.523378 5.649264 6.209810 41 H 4.155302 4.373234 4.953567 10.722126 4.479533 42 H 7.073339 6.061395 8.293239 14.918829 7.018178 43 H 6.690696 6.008193 7.443074 14.676047 6.926321 44 H 3.255758 3.979179 4.044507 10.890288 4.123790 45 H 2.502188 4.191014 2.731018 9.126876 3.740102 46 H 5.628968 6.876507 3.004105 9.653186 6.615601 47 H 6.645656 7.868911 3.484508 10.566632 7.719491 48 H 6.080945 6.861028 4.186655 11.334596 6.942001 11 12 13 14 15 11 C 0.000000 12 C 2.525480 0.000000 13 C 3.335080 1.553700 0.000000 14 C 4.762312 2.551279 1.564322 0.000000 15 C 5.832573 3.921648 2.558888 1.535397 0.000000 16 C 5.436247 2.965933 2.521952 1.506187 2.487808 17 C 7.210494 4.769514 4.812019 3.916866 4.687008 18 C 6.649035 4.352024 4.261486 3.669989 4.361578 19 C 10.301053 8.900544 8.904980 8.914978 9.277658 20 C 7.345711 5.317517 5.269150 4.933204 5.495977 21 C 8.312700 6.334482 6.497549 6.138772 6.788633 22 C 9.181206 7.409070 7.561984 7.335809 7.902946 23 C 9.185176 7.608953 7.601078 7.532367 7.942872 24 C 8.317175 6.786355 6.583845 6.592399 6.877376 25 C 7.354774 5.599068 5.334639 5.232502 5.566725 26 C 3.216515 2.511392 1.526214 2.538022 3.006599 27 C 3.576700 3.563443 2.531933 3.630108 3.686150 28 C 4.217098 4.698378 3.806013 4.781060 4.692798 29 C 4.543218 5.059358 4.349485 5.134504 5.135726 30 C 4.259492 4.380702 3.848674 4.428372 4.669311 31 C 3.604017 3.107268 2.563102 3.124902 3.632427 32 H 3.128628 4.454066 5.201125 6.624761 7.603839 33 H 1.080631 2.860868 3.519112 4.817745 5.829487 34 H 4.300695 2.633926 1.925150 2.514980 3.107386 35 H 4.893971 2.756386 2.167181 1.092588 2.155773 36 H 8.136183 5.727789 5.871031 4.953781 5.687191 37 H 8.550372 6.477488 6.781776 6.302628 7.069245 38 H 10.008996 8.260495 8.517879 8.265977 8.884893 39 H 8.570396 7.253175 6.931485 7.069049 7.214360 40 H 6.821095 5.133742 4.631606 4.609445 4.785474 41 H 3.858156 3.799396 2.721935 3.871842 3.835722 42 H 5.366896 6.103555 5.432283 6.186854 6.105041 43 H 4.927927 5.063788 4.697643 5.102191 5.382947 44 H 2.751284 1.090909 2.188862 2.817117 4.234482 45 H 3.312673 1.090593 2.180944 2.755727 4.191776 46 H 5.994984 4.213038 2.775179 2.167300 1.091781 47 H 6.796086 4.718860 3.511442 2.173530 1.092624 48 H 5.799599 4.243902 2.822691 2.173372 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432196 0.000000 18 C 2.226363 1.365923 0.000000 19 C 7.736839 6.615183 5.704516 0.000000 20 C 3.596097 2.537565 1.474788 4.229833 0.000000 21 C 4.717000 3.036208 2.503751 3.720647 1.399612 22 C 5.972846 4.412499 3.775691 2.454086 2.420641 23 C 6.317486 5.203895 4.268405 1.436126 2.793709 24 C 5.537269 4.937745 3.764168 2.455444 2.420119 25 C 4.154410 3.755287 2.486268 3.722419 1.399144 26 C 3.866667 6.242901 5.754613 10.281842 6.760417 27 C 4.885315 7.246994 6.567715 10.532009 7.382997 28 C 6.141369 8.539961 7.921652 11.870532 8.764970 29 C 6.585674 8.989284 8.557545 12.909071 9.551784 30 C 5.872037 8.206569 7.956225 12.714839 9.086085 31 C 4.524497 6.840071 6.597490 11.467937 7.751217 32 H 6.774345 7.957684 7.052860 8.817656 7.121550 33 H 5.701616 7.617288 7.188122 11.214096 8.035751 34 H 2.487043 4.230358 3.210623 7.090516 3.800859 35 H 2.119617 4.263453 4.327921 9.794801 5.699098 36 H 3.490997 1.079659 2.207286 6.609363 2.937719 37 H 4.822201 2.755205 2.728345 4.586187 2.159837 38 H 6.860868 5.079922 4.649993 2.672756 3.404140 39 H 6.179283 5.874439 4.633318 2.675153 3.403463 40 H 3.774472 4.019695 2.683982 4.596737 2.149219 41 H 4.908691 7.154275 6.300264 9.778661 6.928946 42 H 7.651448 10.057407 9.635865 13.929255 10.624315 43 H 6.513408 8.760505 8.651396 13.601870 9.856085 44 H 3.364966 5.100262 4.956963 9.801661 6.065826 45 H 2.568510 3.917456 3.500303 8.041098 4.420119 46 H 2.772300 4.813629 4.207776 8.592644 5.106746 47 H 2.698910 4.504228 4.415902 9.460072 5.607678 48 H 3.440137 5.718216 5.414492 10.252824 6.540410 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408040 1.399157 0.000000 24 C 2.786661 2.423854 1.398577 0.000000 25 C 2.412634 2.787748 2.408692 1.386187 0.000000 26 C 8.013336 9.053760 9.017306 7.926467 6.721236 27 C 8.694403 9.601371 9.366812 8.164199 7.084846 28 C 10.077634 10.985358 10.729207 9.507066 8.451242 29 C 10.826222 11.833596 11.704953 10.538733 9.401631 30 C 10.295049 11.402304 11.435695 10.363397 9.137666 31 C 8.936962 10.068047 10.160305 9.137745 7.880330 32 H 7.866699 8.298120 8.033128 7.295486 6.809963 33 H 9.035103 9.989312 10.047159 9.157358 8.112768 34 H 5.114239 5.997681 5.838451 4.730180 3.554100 35 H 6.792661 8.061685 8.388925 7.537063 6.164073 36 H 2.942448 4.260699 5.270380 5.276500 4.277099 37 H 1.084685 2.134246 3.386455 3.871068 3.400021 38 H 2.148070 1.083980 2.155242 3.405052 3.871690 39 H 3.870670 3.405187 2.154725 1.084022 2.148195 40 H 3.393450 3.871325 3.392271 2.143896 1.083594 41 H 8.259273 9.051375 8.684752 7.429592 6.451906 42 H 11.904644 12.901104 12.744968 11.559384 10.443827 43 H 11.017411 12.176820 12.294113 11.268632 10.010291 44 H 7.000573 8.154966 8.480536 7.728881 6.503425 45 H 5.335899 6.428287 6.731644 6.032240 4.856033 46 H 6.466367 7.451942 7.321357 6.158963 4.928266 47 H 6.815233 7.969925 8.110008 7.133824 5.818970 48 H 7.846084 8.947756 8.940594 7.825827 6.543778 26 27 28 29 30 26 C 0.000000 27 C 1.393487 0.000000 28 C 2.406104 1.385616 0.000000 29 C 2.823771 2.428191 1.385288 0.000000 30 C 2.442391 2.786110 2.382133 1.390366 0.000000 31 C 1.394685 2.379189 2.721820 2.393475 1.384085 32 H 5.593595 5.534492 6.330641 7.105703 7.152865 33 H 3.019836 3.470133 3.845337 3.858456 3.447615 34 H 3.197823 3.606690 4.991599 5.875726 5.636244 35 H 2.754175 4.036292 4.995173 5.050226 4.094278 36 H 7.295992 8.321775 9.609448 10.027799 9.200248 37 H 8.305093 9.126354 10.494373 11.127903 10.472560 38 H 10.023809 10.615912 12.000443 12.818230 12.341270 39 H 8.158722 8.213057 9.504114 10.629084 10.594740 40 H 5.918498 6.167971 7.513096 8.512840 8.339844 41 H 2.144859 1.081635 2.146942 3.403004 3.867636 42 H 3.906729 3.403307 2.146099 1.083176 2.163150 43 H 3.409241 3.869082 3.379073 2.163226 1.083493 44 H 2.740217 3.976023 4.909108 4.966140 4.040738 45 H 3.460736 4.470290 5.690276 6.117349 5.424894 46 H 3.333165 3.681562 4.778802 5.485943 5.257750 47 H 4.013783 4.746783 5.674635 6.000336 5.437291 48 H 2.671105 3.207070 3.963310 4.282142 3.889789 31 32 33 34 35 31 C 0.000000 32 H 6.445894 0.000000 33 H 2.996471 4.159737 0.000000 34 H 4.437075 4.940127 4.869725 0.000000 35 H 2.818423 7.125868 4.747574 3.513645 0.000000 36 H 7.836534 8.765796 8.550679 5.269030 5.208857 37 H 9.093275 8.317938 9.210096 5.642257 6.802886 38 H 10.992907 9.038470 10.823461 7.017041 8.929221 39 H 9.444358 7.353120 9.433014 5.014586 8.076432 40 H 7.139753 6.469217 7.534955 2.781662 5.624228 41 H 3.366510 5.177600 4.033139 3.162762 4.519417 42 H 3.386878 7.870769 4.620622 6.928475 6.058339 43 H 2.134827 7.948870 3.989404 6.558161 4.566272 44 H 2.807704 5.157395 2.724681 3.622829 2.577256 45 H 4.108356 4.585906 3.808690 2.526520 3.065603 46 H 4.264061 7.361963 6.146357 2.675904 3.060792 47 H 4.441123 8.569738 6.762641 3.925017 2.517559 48 H 3.087287 7.838092 5.632295 3.766628 2.474356 36 37 38 39 40 36 H 0.000000 37 H 2.338987 0.000000 38 H 4.728289 2.460343 0.000000 39 H 6.286985 4.955028 4.298855 0.000000 40 H 4.741855 4.295196 4.955275 2.475048 0.000000 41 H 8.229986 8.803028 10.088190 7.375910 5.490592 42 H 11.091922 12.211056 13.890049 11.609489 9.535509 43 H 9.704530 11.110668 13.083690 11.552815 9.254441 44 H 5.990915 6.998253 8.950574 8.256087 6.085084 45 H 4.823683 5.433697 7.239492 6.610915 4.565516 46 H 5.825056 6.905088 8.480457 6.379163 4.037539 47 H 5.396730 7.009161 8.906363 7.543253 5.144434 48 H 6.716254 8.127438 9.939411 8.087548 5.699671 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950675 2.521474 0.000000 44 H 4.457525 5.962500 4.521292 0.000000 45 H 4.539039 7.172163 6.078920 1.773605 0.000000 46 H 3.519974 6.447516 6.092887 4.761685 4.400299 47 H 4.914499 6.921753 6.018985 4.921184 4.846917 48 H 3.562662 5.184963 4.589806 4.430109 4.751015 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773421 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329230 0.0729440 0.0654512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5966120857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5541623075 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000047 0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2714 2646. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000005689 0.000002912 0.000000571 2 9 -0.000000022 0.000001819 -0.000000128 3 9 0.000001416 0.000001449 -0.000001058 4 8 -0.000003220 0.000001923 0.000001037 5 7 0.000000423 0.000001940 0.000001699 6 7 -0.000001118 -0.000001051 0.000000904 7 7 0.000001929 0.000001542 -0.000000769 8 7 -0.000004643 0.000001616 0.000005746 9 7 0.000000103 -0.000001070 0.000002432 10 6 -0.000000952 0.000000680 -0.000000578 11 6 -0.000000496 -0.000003862 0.000002172 12 6 0.000004666 -0.000002332 -0.000001857 13 6 -0.000002538 0.000000377 -0.000000879 14 6 0.000002813 -0.000003969 -0.000000781 15 6 0.000000000 0.000004067 0.000001711 16 6 0.000006839 -0.000002674 0.000000922 17 6 0.000006318 -0.000002704 0.000000565 18 6 0.000002465 0.000000016 -0.000005701 19 6 -0.000000756 -0.000002479 -0.000007088 20 6 -0.000002271 0.000001277 0.000000331 21 6 0.000001339 0.000000469 -0.000006901 22 6 0.000002895 -0.000003510 -0.000002340 23 6 -0.000003018 0.000000126 0.000004080 24 6 0.000000407 -0.000000045 -0.000001891 25 6 -0.000002600 -0.000001411 -0.000000162 26 6 -0.000001835 0.000000646 0.000002569 27 6 0.000002930 0.000000566 -0.000002144 28 6 -0.000004509 0.000001316 0.000003318 29 6 -0.000000108 0.000000334 -0.000000673 30 6 0.000001057 0.000000505 0.000000775 31 6 0.000000810 -0.000000860 -0.000000675 32 1 0.000002576 -0.000000785 0.000000997 33 1 0.000000769 0.000000762 0.000001614 34 1 0.000000183 -0.000001852 -0.000000584 35 1 -0.000000946 0.000000524 0.000000244 36 1 -0.000000625 0.000000131 -0.000000789 37 1 -0.000000576 -0.000001156 0.000000206 38 1 -0.000000099 -0.000001751 -0.000000069 39 1 -0.000000659 -0.000001169 -0.000000349 40 1 -0.000000005 -0.000000670 0.000000429 41 1 -0.000000259 0.000000977 -0.000000777 42 1 -0.000000317 0.000001880 0.000001509 43 1 0.000000578 0.000001570 0.000000715 44 1 -0.000001705 0.000000108 -0.000000409 45 1 -0.000000148 0.000000798 0.000002510 46 1 -0.000001117 0.000001182 0.000000069 47 1 -0.000000001 0.000001021 -0.000000417 48 1 -0.000000283 0.000000816 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007088 RMS 0.000002174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007943 RMS 0.000001371 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 DE= 1.59D-09 DEPred=-9.29D-11 R=-1.71D+01 Trust test=-1.71D+01 RLast= 3.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00290 0.00334 0.00402 0.00452 Eigenvalues --- 0.00743 0.00803 0.00899 0.01113 0.01440 Eigenvalues --- 0.01606 0.01611 0.01700 0.01873 0.01924 Eigenvalues --- 0.01983 0.02074 0.02088 0.02124 0.02167 Eigenvalues --- 0.02180 0.02198 0.02260 0.02305 0.02334 Eigenvalues --- 0.02409 0.02428 0.02546 0.02695 0.02761 Eigenvalues --- 0.03023 0.03138 0.03700 0.04491 0.04725 Eigenvalues --- 0.04886 0.04925 0.05047 0.05429 0.05486 Eigenvalues --- 0.05563 0.05682 0.06318 0.06551 0.07200 Eigenvalues --- 0.07714 0.07972 0.08408 0.08603 0.10696 Eigenvalues --- 0.12092 0.12518 0.13237 0.14019 0.14567 Eigenvalues --- 0.14916 0.15063 0.15127 0.15450 0.15506 Eigenvalues --- 0.15672 0.15735 0.15918 0.15995 0.16298 Eigenvalues --- 0.17065 0.17505 0.17991 0.18894 0.19853 Eigenvalues --- 0.20148 0.20816 0.21582 0.21743 0.22455 Eigenvalues --- 0.22611 0.22731 0.22759 0.23458 0.23857 Eigenvalues --- 0.23950 0.24517 0.24715 0.26081 0.26742 Eigenvalues --- 0.27917 0.28873 0.29450 0.30476 0.30924 Eigenvalues --- 0.31297 0.31668 0.31842 0.32319 0.33417 Eigenvalues --- 0.34075 0.34188 0.34508 0.34719 0.35123 Eigenvalues --- 0.35154 0.35434 0.35495 0.35576 0.35652 Eigenvalues --- 0.35897 0.36259 0.36409 0.36534 0.36886 Eigenvalues --- 0.37067 0.38278 0.38772 0.39946 0.41119 Eigenvalues --- 0.41499 0.41794 0.42591 0.42888 0.43987 Eigenvalues --- 0.45025 0.45984 0.47048 0.47157 0.47828 Eigenvalues --- 0.47936 0.48455 0.49304 0.49583 0.50094 Eigenvalues --- 0.50719 0.51451 0.53986 0.55181 0.57627 Eigenvalues --- 0.60875 0.64529 1.26627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 194 193 192 191 190 RFO step: Lambda=-1.00970610D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05244 0.94080 -0.00605 0.00204 0.01077 Iteration 1 RMS(Cart)= 0.00007781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27944 0.00000 0.00001 0.00000 0.00002 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00001 2.53569 R5 2.64896 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54389 0.00000 -0.00001 0.00000 -0.00001 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 -0.00001 0.00000 -0.00001 2.46014 R14 2.60675 -0.00001 -0.00002 0.00000 -0.00002 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00001 0.00000 0.00001 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00000 2.06093 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90148 0.00000 -0.00002 0.00000 -0.00002 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78695 -0.00001 -0.00001 0.00000 -0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64488 -0.00001 -0.00001 0.00000 -0.00001 2.64487 R34 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0.00133 D123 -0.00868 0.00000 -0.00001 0.00001 -0.00001 -0.00869 D124 -3.13969 0.00000 0.00001 0.00000 0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000519 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.462289D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925161 6.666751 2 9 0 -2.032088 10.800164 2.837380 3 9 0 2.387633 9.510121 -0.021466 4 8 0 1.075914 8.398689 4.442609 5 7 0 1.120334 11.153817 5.092952 6 7 0 2.125794 10.890934 5.957510 7 7 0 2.739738 12.499693 4.489655 8 7 0 -0.505161 7.357804 6.483471 9 7 0 3.779321 4.284799 11.994631 10 6 0 3.068377 11.722554 5.555563 11 6 0 1.508214 12.107772 4.225960 12 6 0 -0.107252 10.392679 5.135212 13 6 0 -0.066056 9.168019 4.179966 14 6 0 -1.360498 8.308934 4.362933 15 6 0 -1.357684 7.090948 3.428097 16 6 0 -1.491116 7.853085 5.792523 17 6 0 -2.205367 7.240706 8.035375 18 6 0 -0.886391 7.012510 7.763408 19 6 0 2.993016 4.750021 11.280901 20 6 0 0.113070 6.438020 8.683200 21 6 0 -0.104042 6.415744 10.065685 22 6 0 0.834621 5.860860 10.920553 23 6 0 2.016611 5.324471 10.398239 24 6 0 2.249158 5.351247 9.019389 25 6 0 1.301627 5.904938 8.172556 26 6 0 0.048616 9.657474 2.738920 27 6 0 1.174550 9.344551 1.979863 28 6 0 1.292223 9.826356 0.686054 29 6 0 0.322372 10.622760 0.099413 30 6 0 -0.806473 10.941932 0.845701 31 6 0 -0.921982 10.458230 2.137360 32 1 0 4.026186 11.775201 6.052852 33 1 0 0.868660 12.478516 3.437746 34 1 0 0.945599 7.984817 5.312580 35 1 0 -2.220456 8.939514 4.125047 36 1 0 -2.753219 7.027915 8.941046 37 1 0 -1.004645 6.851762 10.484427 38 1 0 0.662269 5.848834 11.990676 39 1 0 3.167280 4.937651 8.618024 40 1 0 1.476141 5.923253 7.103265 41 1 0 1.956076 8.733249 2.410513 42 1 0 0.450900 10.982975 -0.913994 43 1 0 -1.596984 11.561110 0.438680 44 1 0 -0.943542 11.046103 4.882735 45 1 0 -0.223650 10.055658 6.165876 46 1 0 -0.469854 6.482160 3.610073 47 1 0 -2.246595 6.478275 3.596306 48 1 0 -1.352101 7.411016 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657313 4.243055 4.783706 0.000000 5 N 5.457439 3.892356 5.519515 2.831192 0.000000 6 N 5.954403 5.199176 6.141934 3.099752 1.351858 7 N 7.647149 5.328107 5.423259 4.425919 2.190393 8 N 2.553918 5.241692 7.437400 2.783587 4.357234 9 N 9.351045 12.652181 13.176773 9.014740 10.093899 10 C 7.234693 5.852697 6.038338 4.031954 2.081428 11 C 6.608495 4.021409 5.055867 3.740470 1.346164 12 C 4.090952 3.025073 5.796092 2.419829 1.445020 13 C 4.033550 2.886471 4.877463 1.401765 2.486857 14 C 2.846977 2.997428 5.891883 2.439366 3.844582 15 C 3.720804 3.816025 5.637311 2.943097 5.041747 16 C 1.735411 4.208420 7.182822 2.951203 4.266603 17 C 1.718988 6.302295 9.547700 5.001569 5.918664 18 C 2.540568 6.318600 8.806903 4.098761 5.320592 19 C 8.194542 11.539018 12.278783 7.984379 9.099794 20 C 3.987160 7.602870 9.506979 4.770106 6.011922 21 C 4.706510 8.671153 10.841320 6.078104 6.976855 22 C 6.080500 9.897092 11.638587 6.961506 7.877687 23 C 6.763047 10.175548 11.235104 6.767958 7.932884 24 C 6.292304 9.286388 9.952510 5.622306 7.096547 25 C 4.975340 7.971261 9.017691 4.492466 6.088314 26 C 5.258601 2.375871 3.621111 2.354238 2.988157 27 C 6.427491 3.624454 2.346125 2.639981 3.601069 28 C 7.596574 4.077689 1.341832 4.024515 4.605697 29 C 7.833830 3.615441 2.349017 4.937375 5.084702 30 C 6.909906 2.342864 3.606158 4.790533 4.668685 31 C 5.585907 1.356201 4.063618 3.680688 3.659291 32 H 8.025310 6.927672 6.686762 4.764223 3.122740 33 H 6.785076 3.404650 4.804663 4.206862 2.134918 34 H 4.161074 4.787423 5.732195 0.972174 3.181404 35 H 2.842372 2.270592 6.225243 3.355502 4.123209 36 H 2.456181 7.211424 10.626209 6.064422 6.843632 37 H 4.434247 8.667344 11.355536 6.574593 7.217424 38 H 6.781112 10.749794 12.675703 7.977856 8.713855 39 H 7.115224 9.737471 9.805922 5.812632 7.433495 40 H 4.912359 7.368155 8.028588 3.656099 5.614869 41 H 6.574000 4.512184 2.589265 2.239649 3.708516 42 H 8.868340 4.502383 2.591687 5.980165 6.046546 43 H 7.344748 2.553843 4.505049 5.759925 5.404808 44 H 4.135804 2.329999 6.124309 3.358677 2.077349 45 H 3.526235 3.860521 6.737923 2.721041 2.040444 46 H 4.215347 4.656478 5.524658 2.599153 5.152863 47 H 3.474414 4.393258 6.614864 3.929794 5.952886 48 H 4.613711 3.486330 4.916999 3.333118 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436391 6.398726 0.000000 9 N 9.100659 11.175414 7.627124 0.000000 10 C 1.319702 1.359452 5.716837 9.863429 0.000000 11 C 2.204624 1.319010 5.631361 11.256512 2.085748 12 C 2.431240 3.600223 3.344637 9.973127 3.468412 13 C 3.306404 4.366742 2.962402 9.985076 4.271133 14 C 4.622081 5.864338 2.476476 10.042620 5.717525 15 C 5.742164 6.868063 3.183288 10.375394 6.750400 16 C 4.726287 6.417831 1.301853 8.886861 5.984807 17 C 6.033295 8.042583 2.304955 7.760771 7.351789 18 C 5.232275 7.346798 1.379421 6.863856 6.534468 19 C 8.173210 10.307404 6.484837 1.159361 9.022271 20 C 5.595435 7.824902 2.463133 5.389186 6.814856 21 C 6.471212 8.728896 3.725672 4.831383 7.652951 22 C 7.183353 9.437162 4.870683 3.508399 8.254225 23 C 7.121622 9.322987 5.081258 2.595483 8.092786 24 C 6.330755 8.476995 4.247755 3.511520 7.298134 25 C 5.517775 7.689131 2.868503 4.834467 6.619269 26 C 4.024353 4.287822 4.429087 11.333666 4.617032 27 C 4.372395 4.324788 5.201065 11.518745 4.693304 28 C 5.442096 4.869231 6.552433 12.836604 5.519275 29 C 6.135272 5.351707 7.218099 13.914613 6.206421 30 C 5.893334 5.317954 6.687391 13.771185 6.148710 31 C 4.906090 4.807187 5.354910 12.545090 5.404219 32 H 2.098215 2.150215 6.342865 9.564089 1.080494 33 H 3.232648 2.146600 6.114370 12.199558 3.145692 34 H 3.202235 4.927499 1.966935 8.146773 4.305334 35 H 5.104494 6.116481 3.317561 10.935907 6.145197 36 H 6.901389 8.940235 3.346979 7.715124 8.209269 37 H 6.826971 9.047476 4.063645 5.635276 8.037899 38 H 7.997735 10.237926 5.828310 3.487439 9.038840 39 H 6.603378 8.626164 4.888791 3.493176 7.444686 40 H 5.139325 7.188686 2.523418 5.649303 6.209870 41 H 4.155190 4.372993 4.953637 10.722324 4.479341 42 H 7.073282 6.061241 8.293275 14.918999 7.018072 43 H 6.690718 6.008202 7.443074 14.676149 6.926337 44 H 3.255771 3.979195 4.044513 10.890350 4.123806 45 H 2.502197 4.191025 2.731032 9.126937 3.740115 46 H 5.628955 6.876471 3.004066 9.653222 6.615567 47 H 6.645648 7.868867 3.484521 10.566686 7.719461 48 H 6.080904 6.860950 4.186634 11.334632 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335055 1.553699 0.000000 14 C 4.762294 2.551280 1.564316 0.000000 15 C 5.832536 3.921638 2.558874 1.535388 0.000000 16 C 5.436218 2.965919 2.521942 1.506184 2.487804 17 C 7.210455 4.769483 4.812003 3.916854 4.687004 18 C 6.649013 4.352012 4.261482 3.669976 4.361559 19 C 10.301132 8.900603 8.905050 8.915000 9.277665 20 C 7.345714 5.317527 5.269166 4.933198 5.495958 21 C 8.312697 6.334476 6.497550 6.138749 6.788601 22 C 9.181242 7.409094 7.562013 7.335802 7.902925 23 C 9.185242 7.609006 7.601137 7.532384 7.942871 24 C 8.317247 6.786423 6.583919 6.592429 6.877385 25 C 7.354825 5.599127 5.334701 5.232527 5.566727 26 C 3.216469 2.511381 1.526214 2.538027 3.006609 27 C 3.576545 3.563399 2.531940 3.630150 3.686233 28 C 4.216923 4.698325 3.806015 4.781102 4.692895 29 C 4.543113 5.059327 4.349490 5.134535 5.135798 30 C 4.259473 4.380695 3.848675 4.428378 4.669333 31 C 3.604038 3.107281 2.563102 3.124891 3.632413 32 H 3.128629 4.454071 5.201110 6.624742 7.603790 33 H 1.080631 2.860859 3.519087 4.817731 5.829458 34 H 4.300702 2.633962 1.925157 2.514949 3.107313 35 H 4.893979 2.756402 2.167181 1.092588 2.155762 36 H 8.136141 5.727752 5.871011 4.953766 5.687187 37 H 8.550351 6.477461 6.781757 6.302593 7.069204 38 H 10.009033 8.260513 8.517902 8.265964 8.884865 39 H 8.570494 7.253266 6.931583 7.069097 7.214384 40 H 6.821157 5.133822 4.631690 4.609492 4.785492 41 H 3.857957 3.799344 2.721949 3.871905 3.835835 42 H 5.366769 6.103513 5.432286 6.186890 6.105129 43 H 4.927939 5.063787 4.697642 5.102189 5.382956 44 H 2.751292 1.090912 2.188850 2.817115 4.234470 45 H 3.312672 1.090596 2.180958 2.755735 4.191775 46 H 5.994963 4.213037 2.775188 2.167291 1.091779 47 H 6.796050 4.718853 3.511429 2.173522 1.092624 48 H 5.799541 4.243882 2.822656 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615144 5.704508 0.000000 20 C 3.596087 2.537544 1.474781 4.229832 0.000000 21 C 4.716973 3.036163 2.503733 3.720638 1.399606 22 C 5.972830 4.412454 3.775678 2.454075 2.420639 23 C 6.317488 5.203862 4.268399 1.436124 2.793710 24 C 5.537283 4.937725 3.764166 2.455450 2.420118 25 C 4.154425 3.755276 2.486270 3.722423 1.399143 26 C 3.866664 6.242887 5.754611 10.281927 6.760437 27 C 4.885348 7.247015 6.567746 10.532133 7.383048 28 C 6.141401 8.539979 7.921681 11.870663 8.765020 29 C 6.585693 8.989286 8.557560 12.909186 9.551821 30 C 5.872032 8.206545 7.956218 12.714923 9.086098 31 C 4.524479 6.840038 6.597475 11.468007 7.751223 32 H 6.774318 7.957657 7.052846 8.817771 7.121567 33 H 5.701590 7.617250 7.188100 11.214170 8.035752 34 H 2.487023 4.230354 3.210627 7.090604 3.800890 35 H 2.119609 4.263431 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609307 2.937699 37 H 4.822164 2.755153 2.728327 4.586172 2.159835 38 H 6.860845 5.079867 4.649977 2.672742 3.404138 39 H 6.179310 5.874425 4.633320 2.675161 3.403462 40 H 3.774508 4.019702 2.683994 4.596741 2.149219 41 H 4.908749 7.154325 6.300321 9.778810 6.929023 42 H 7.651471 10.057412 9.635883 13.929377 10.624354 43 H 6.513393 8.760468 8.651378 13.601940 9.856087 44 H 3.364954 5.100234 4.956956 9.801717 6.065839 45 H 2.568500 3.917421 3.500298 8.041157 4.420137 46 H 2.772274 4.813595 4.207727 8.592635 5.106699 47 H 2.698930 4.504257 4.415915 9.460094 5.607685 48 H 3.440136 5.718217 5.414470 10.252821 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013339 9.053795 9.017377 7.926555 6.721307 27 C 8.694436 9.601437 9.366918 8.164324 7.084952 28 C 10.077663 10.985423 10.729317 9.507197 8.451351 29 C 10.826236 11.833646 11.705047 10.538849 9.401725 30 C 10.295041 11.402329 11.435761 10.363484 9.137735 31 C 8.936949 10.068065 10.160361 9.137819 7.880387 32 H 7.866726 8.298194 8.033224 7.295571 6.810019 33 H 9.035094 9.989341 10.047219 9.157428 8.112819 34 H 5.114268 5.997738 5.838529 4.730263 3.554169 35 H 6.792629 8.061669 8.388934 7.537088 6.164094 36 H 2.942398 4.260641 5.270333 5.276470 4.277082 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154724 1.084022 2.148196 40 H 3.393443 3.871321 3.392271 2.143893 1.083593 41 H 8.259332 9.051467 8.684883 7.429743 6.452038 42 H 11.904659 12.901155 12.745067 11.559507 10.443926 43 H 11.017390 12.176831 12.294167 11.268708 10.010348 44 H 7.000568 8.154989 8.480587 7.728947 6.503483 45 H 5.335897 6.428314 6.731701 6.032313 4.856101 46 H 6.466309 7.451898 7.321335 6.158952 4.928243 47 H 6.815226 7.969924 8.110024 7.133850 5.818991 48 H 7.846046 8.947729 8.940583 7.825823 6.543768 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593566 5.534359 6.330487 7.105618 7.152856 33 H 3.019786 3.469974 3.845148 3.858332 3.447587 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754179 4.036327 4.995205 5.050250 4.094280 36 H 7.295973 8.321793 9.609462 10.027794 9.200214 37 H 8.305074 9.126363 10.494376 11.127889 10.472525 38 H 10.023837 10.615971 12.000500 12.818270 12.341285 39 H 8.158840 8.213216 9.504284 10.629239 10.594862 40 H 5.918593 6.168102 7.513231 8.512961 8.339938 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975960 4.909028 4.966078 4.040703 45 H 3.460738 4.470273 5.690245 6.117329 5.424889 46 H 3.333217 3.681702 4.778959 5.486066 5.257815 47 H 4.013778 4.746858 5.674720 6.000384 5.437279 48 H 2.671092 3.207123 3.963390 4.282210 3.889813 31 32 33 34 35 31 C 0.000000 32 H 6.445918 0.000000 33 H 2.996490 4.159736 0.000000 34 H 4.437078 4.940145 4.869729 0.000000 35 H 2.818410 7.125875 4.747584 3.513630 0.000000 36 H 7.836494 8.765770 8.550636 5.269030 5.208828 37 H 9.093238 8.317954 9.210068 5.642275 6.802839 38 H 10.992917 9.038557 10.823489 7.017098 8.929196 39 H 9.444462 7.353225 9.433111 5.014683 8.076476 40 H 7.139833 6.469265 7.535021 2.781739 5.624273 41 H 3.366510 5.177400 4.032952 3.162785 4.519468 42 H 3.386875 7.870657 4.620476 6.928486 6.058367 43 H 2.134827 7.948887 3.989415 6.558164 4.566265 44 H 2.807693 5.157418 2.724680 3.622857 2.577269 45 H 4.108366 4.585925 3.808684 2.526587 3.065615 46 H 4.264087 7.361917 6.146348 2.675821 3.060784 47 H 4.441078 8.569704 6.762607 3.924968 2.517529 48 H 3.087268 7.838012 5.632251 3.766532 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338925 0.000000 38 H 4.728217 2.460336 0.000000 39 H 6.286959 4.955022 4.298851 0.000000 40 H 4.741856 4.295193 4.955271 2.475047 0.000000 41 H 8.230035 8.803065 10.088276 7.376095 5.490750 42 H 11.091920 12.211041 13.890090 11.609653 9.535636 43 H 9.704481 11.110619 13.083690 11.552926 9.254524 44 H 5.990880 6.998227 8.950590 8.256175 6.085163 45 H 4.823641 5.433672 7.239511 6.611009 4.565606 46 H 5.825022 6.905024 8.480408 6.379171 4.037532 47 H 5.396760 7.009147 8.906354 7.543290 5.144470 48 H 6.716258 8.127396 9.939379 8.087558 5.699673 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457461 5.962426 4.521265 0.000000 45 H 4.539022 7.172133 6.078914 1.773605 0.000000 46 H 3.520153 6.447659 6.092937 4.761683 4.400299 47 H 4.914616 6.921821 6.018954 4.921168 4.846924 48 H 3.562730 5.185053 4.589828 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986645450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562146057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000031 0.000019 -0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2852 2400. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000272 0.000000280 0.000000110 2 9 0.000000249 0.000000885 0.000000572 3 9 -0.000000015 0.000000837 -0.000000045 4 8 0.000000030 0.000000153 -0.000000303 5 7 0.000000045 -0.000000046 0.000000476 6 7 0.000000508 -0.000000271 0.000000405 7 7 0.000000578 0.000000076 0.000000878 8 7 -0.000000118 -0.000000131 0.000000012 9 7 -0.000000030 -0.000002043 -0.000001008 10 6 0.000000520 -0.000000452 0.000000522 11 6 0.000000438 -0.000000323 0.000000718 12 6 0.000000346 0.000000104 0.000000300 13 6 -0.000000019 0.000000361 0.000000434 14 6 -0.000000093 0.000000746 -0.000000118 15 6 -0.000000266 0.000000533 -0.000000176 16 6 0.000000048 -0.000000039 -0.000000048 17 6 0.000000090 -0.000000317 -0.000000299 18 6 0.000000121 -0.000000294 -0.000000328 19 6 -0.000000370 -0.000001270 -0.000001203 20 6 -0.000000105 -0.000000692 -0.000000387 21 6 -0.000000097 -0.000000994 -0.000000706 22 6 -0.000000139 -0.000001237 -0.000000380 23 6 0.000000038 -0.000001466 -0.000000778 24 6 -0.000000309 -0.000000950 -0.000001166 25 6 -0.000000040 -0.000000646 -0.000000393 26 6 -0.000000055 0.000000578 0.000000037 27 6 -0.000000118 0.000000589 0.000000217 28 6 -0.000000181 0.000000970 0.000000351 29 6 -0.000000039 0.000001182 0.000000438 30 6 0.000000005 0.000001108 0.000000736 31 6 -0.000000056 0.000000962 0.000000443 32 1 0.000000241 -0.000000635 0.000000371 33 1 0.000000359 0.000000428 0.000000775 34 1 -0.000000149 -0.000000052 -0.000000020 35 1 0.000000034 0.000000649 0.000000257 36 1 -0.000000026 -0.000000324 -0.000000036 37 1 0.000000045 -0.000000821 -0.000000226 38 1 0.000000057 -0.000001434 -0.000000596 39 1 -0.000000409 -0.000001079 -0.000000844 40 1 -0.000000245 -0.000000542 -0.000000451 41 1 -0.000000156 0.000000420 -0.000000032 42 1 -0.000000020 0.000001345 0.000000464 43 1 0.000000109 0.000001342 0.000000810 44 1 0.000000266 0.000000298 0.000000643 45 1 0.000000241 -0.000000003 0.000000399 46 1 -0.000000344 0.000000495 -0.000000354 47 1 -0.000000379 0.000000762 -0.000000262 48 1 -0.000000319 0.000000958 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002043 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000389 RMS 0.000000072 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= -1.42D-09 DEPred=-1.46D-09 R= 9.71D-01 Trust test= 9.71D-01 RLast= 3.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00003 0.00201 0.00290 0.00384 0.00440 Eigenvalues --- 0.00511 0.00641 0.00830 0.01109 0.01273 Eigenvalues --- 0.01385 0.01663 0.01709 0.01849 0.01880 Eigenvalues --- 0.01932 0.01982 0.02004 0.02047 0.02096 Eigenvalues --- 0.02152 0.02194 0.02207 0.02223 0.02291 Eigenvalues --- 0.02339 0.02412 0.02512 0.02619 0.02860 Eigenvalues --- 0.02868 0.03273 0.03707 0.04139 0.04339 Eigenvalues --- 0.04722 0.04826 0.04977 0.05329 0.05448 Eigenvalues --- 0.05524 0.05571 0.05684 0.06308 0.06532 Eigenvalues --- 0.06975 0.08224 0.08369 0.08472 0.10364 Eigenvalues --- 0.11597 0.12333 0.13260 0.13475 0.14107 Eigenvalues --- 0.14607 0.14839 0.15167 0.15213 0.15462 Eigenvalues --- 0.15594 0.15609 0.15881 0.16033 0.16307 Eigenvalues --- 0.16699 0.17764 0.18102 0.19123 0.19639 Eigenvalues --- 0.19937 0.20277 0.21210 0.21474 0.22034 Eigenvalues --- 0.22305 0.22621 0.22879 0.23189 0.23368 Eigenvalues --- 0.23900 0.24730 0.24870 0.25519 0.26696 Eigenvalues --- 0.27204 0.28062 0.29266 0.29837 0.30324 Eigenvalues --- 0.30934 0.31225 0.31604 0.32849 0.33339 Eigenvalues --- 0.33958 0.34054 0.34427 0.34667 0.34889 Eigenvalues --- 0.35093 0.35241 0.35438 0.35506 0.35675 Eigenvalues --- 0.35696 0.35786 0.36301 0.36519 0.36876 Eigenvalues --- 0.36918 0.37921 0.38910 0.38994 0.40287 Eigenvalues --- 0.41678 0.41956 0.42714 0.42859 0.43974 Eigenvalues --- 0.44735 0.46165 0.46714 0.46779 0.47177 Eigenvalues --- 0.47681 0.48585 0.48843 0.50330 0.50561 Eigenvalues --- 0.51771 0.52465 0.54401 0.55219 0.58479 Eigenvalues --- 0.61544 0.64691 1.26196 Eigenvalue 1 is 3.44D-05 Eigenvector: D13 D12 D17 D18 D19 1 0.29700 0.25901 -0.24855 -0.20278 -0.19875 D49 D48 D46 D9 D43 1 -0.17410 -0.17241 -0.16705 -0.15931 -0.15667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 195 194 193 192 191 RFO step: Lambda=-2.50796275D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.93287 0.00743 0.05650 0.00260 0.00060 Iteration 1 RMS(Cart)= 0.00001387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 -0.00001 -0.00001 0.00864 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12945 D93 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D94 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 0.00001 0.00001 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00001 0.00001 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02619 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.904133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925156 6.666745 2 9 0 -2.032082 10.800175 2.837396 3 9 0 2.387617 9.510131 -0.021481 4 8 0 1.075918 8.398685 4.442602 5 7 0 1.120339 11.153806 5.092945 6 7 0 2.125805 10.890921 5.957498 7 7 0 2.739730 12.499705 4.489665 8 7 0 -0.505159 7.357799 6.483469 9 7 0 3.779321 4.284813 11.994635 10 6 0 3.068382 11.722551 5.555557 11 6 0 1.508211 12.107775 4.225964 12 6 0 -0.107247 10.392668 5.135209 13 6 0 -0.066054 9.168011 4.179961 14 6 0 -1.360494 8.308921 4.362928 15 6 0 -1.357672 7.090935 3.428092 16 6 0 -1.491114 7.853078 5.792520 17 6 0 -2.205364 7.240707 8.035373 18 6 0 -0.886388 7.012512 7.763408 19 6 0 2.993012 4.750036 11.280909 20 6 0 0.113069 6.438022 8.683202 21 6 0 -0.104044 6.415757 10.065687 22 6 0 0.834616 5.860874 10.920559 23 6 0 2.016603 5.324476 10.398248 24 6 0 2.249148 5.351237 9.019398 25 6 0 1.301621 5.904927 8.172562 26 6 0 0.048615 9.657473 2.738918 27 6 0 1.174544 9.344550 1.979853 28 6 0 1.292214 9.826366 0.686048 29 6 0 0.322364 10.622780 0.099417 30 6 0 -0.806477 10.941950 0.845712 31 6 0 -0.921981 10.458238 2.137368 32 1 0 4.026193 11.775195 6.052843 33 1 0 0.868653 12.478521 3.437754 34 1 0 0.945605 7.984806 5.312572 35 1 0 -2.220454 8.939497 4.125040 36 1 0 -2.753219 7.027918 8.941043 37 1 0 -1.004644 6.851785 10.484426 38 1 0 0.662265 5.848858 11.990682 39 1 0 3.167266 4.937629 8.618036 40 1 0 1.476135 5.923231 7.103271 41 1 0 1.956068 8.733238 2.410493 42 1 0 0.450890 10.983006 -0.913986 43 1 0 -1.596986 11.561137 0.438700 44 1 0 -0.943537 11.046095 4.882739 45 1 0 -0.223638 10.055645 6.165873 46 1 0 -0.469838 6.482151 3.610069 47 1 0 -2.246579 6.478256 3.596300 48 1 0 -1.352089 7.411003 2.383738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883073 0.000000 3 F 8.726238 5.419514 0.000000 4 O 4.657315 4.243054 4.783713 0.000000 5 N 5.457439 3.892340 5.519512 2.831185 0.000000 6 N 5.954408 5.199162 6.141931 3.099744 1.351858 7 N 7.647148 5.328094 5.423281 4.425930 2.190392 8 N 2.553918 5.241688 7.437410 2.783592 4.357232 9 N 9.351042 12.652168 13.176791 9.014739 10.093888 10 C 7.234697 5.852683 6.038344 4.031955 2.081430 11 C 6.608493 4.021394 5.055878 3.740476 1.346164 12 C 4.090950 3.025061 5.796091 2.419825 1.445021 13 C 4.033548 2.886470 4.877465 1.401764 2.486855 14 C 2.846976 2.997436 5.891883 2.439366 3.844584 15 C 3.720809 3.816047 5.637309 2.943094 5.041745 16 C 1.735410 4.208418 7.182826 2.951207 4.266603 17 C 1.718989 6.302286 9.547705 5.001573 5.918660 18 C 2.540568 6.318591 8.806913 4.098764 5.320586 19 C 8.194538 11.539006 12.278805 7.984381 9.099785 20 C 3.987159 7.602861 9.506995 4.770112 6.011918 21 C 4.706507 8.671138 10.841332 6.078107 6.976846 22 C 6.080498 9.897079 11.638605 6.961511 7.877681 23 C 6.763044 10.175540 11.235129 6.767966 7.932883 24 C 6.292302 9.286388 9.952541 5.622319 7.096552 25 C 4.975339 7.971262 9.017718 4.492479 6.088319 26 C 5.258598 2.375871 3.621111 2.354239 2.988151 27 C 6.427490 3.624455 2.346125 2.639985 3.601067 28 C 7.596572 4.077688 1.341831 4.024520 4.605689 29 C 7.833826 3.615441 2.349016 4.937378 5.084690 30 C 6.909900 2.342864 3.606157 4.790535 4.668671 31 C 5.585901 1.356202 4.063617 3.680689 3.659279 32 H 8.025315 6.927659 6.686768 4.764223 3.122742 33 H 6.785072 3.404635 4.804675 4.206869 2.134918 34 H 4.161079 4.787423 5.732202 0.972175 3.181404 35 H 2.842369 2.270602 6.225238 3.355502 4.123215 36 H 2.456182 7.211413 10.626214 6.064426 6.843630 37 H 4.434244 8.667322 11.355541 6.574593 7.217410 38 H 6.781110 10.749776 12.675719 7.977859 8.713845 39 H 7.115222 9.737477 9.805962 5.812649 7.433507 40 H 4.912360 7.368165 8.028621 3.656119 5.614884 41 H 6.574001 4.512185 2.589266 2.239656 3.708522 42 H 8.868336 4.502382 2.591686 5.980168 6.046532 43 H 7.344742 2.553843 4.505048 5.759927 5.404791 44 H 4.135800 2.329986 6.124308 3.358675 2.077347 45 H 3.526237 3.860512 6.737923 2.721034 2.040443 46 H 4.215356 4.656497 5.524660 2.599149 5.152858 47 H 3.474422 4.393282 6.614861 3.929792 5.952886 48 H 4.613715 3.486356 4.916993 3.333115 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262658 0.000000 8 N 4.436392 6.398731 0.000000 9 N 9.100648 11.175409 7.627120 0.000000 10 C 1.319702 1.359451 5.716841 9.863422 0.000000 11 C 2.204624 1.319010 5.631364 11.256506 2.085749 12 C 2.431241 3.600224 3.344633 9.973115 3.468414 13 C 3.306403 4.366752 2.962402 9.985071 4.271138 14 C 4.622083 5.864347 2.476474 10.042614 5.717531 15 C 5.742160 6.868074 3.183288 10.375387 6.750402 16 C 4.726290 6.417836 1.301852 8.886857 5.984812 17 C 6.033296 8.042578 2.304954 7.760768 7.351789 18 C 5.232272 7.346796 1.379421 6.863852 6.534468 19 C 8.173203 10.307402 6.484834 1.159361 9.022267 20 C 5.595434 7.824903 2.463133 5.389183 6.814857 21 C 6.471208 8.728888 3.725670 4.831385 7.652947 22 C 7.183350 9.437157 4.870683 3.508403 8.254223 23 C 7.121623 9.322992 5.081258 2.595481 8.092790 24 C 6.330762 8.477013 4.247757 3.511513 7.298149 25 C 5.517783 7.689147 2.868506 4.834460 6.619282 26 C 4.024347 4.287832 4.429089 11.333663 4.617034 27 C 4.372392 4.324808 5.201071 11.518752 4.693311 28 C 5.442089 4.869245 6.552440 12.836613 5.519276 29 C 6.135259 5.351709 7.218103 13.914618 6.206414 30 C 5.893321 5.317949 6.687393 13.771183 6.148700 31 C 4.906078 4.807185 5.354910 12.545084 5.404212 32 H 2.098215 2.150215 6.342868 9.564081 1.080494 33 H 3.232648 2.146601 6.114372 12.199551 3.145694 34 H 3.202235 4.927512 1.966941 8.146770 4.305341 35 H 5.104501 6.116491 3.317559 10.935900 6.145206 36 H 6.901392 8.940230 3.346979 7.715123 8.209271 37 H 6.826962 9.047458 4.063642 5.635281 8.037888 38 H 7.997729 10.237914 5.828309 3.487448 9.038833 39 H 6.603393 8.626194 4.888794 3.493165 7.444710 40 H 5.139340 7.188715 2.523424 5.649293 6.209893 41 H 4.155196 4.373026 4.953646 10.722337 4.479360 42 H 7.073267 6.061239 8.293280 14.919005 7.018061 43 H 6.690702 6.008190 7.443075 14.676144 6.926322 44 H 3.255771 3.979189 4.044507 10.890334 4.123805 45 H 2.502197 4.191021 2.731025 9.126919 3.740114 46 H 5.628947 6.876480 3.004070 9.653217 6.615566 47 H 6.645646 7.868877 3.484521 10.566679 7.719464 48 H 6.080899 6.860962 4.186635 11.334627 6.941933 11 12 13 14 15 11 C 0.000000 12 C 2.525475 0.000000 13 C 3.335062 1.553699 0.000000 14 C 4.762302 2.551283 1.564317 0.000000 15 C 5.832544 3.921639 2.558873 1.535388 0.000000 16 C 5.436221 2.965917 2.521942 1.506183 2.487808 17 C 7.210451 4.769476 4.812001 3.916854 4.687009 18 C 6.649009 4.352004 4.261480 3.669975 4.361562 19 C 10.301127 8.900592 8.905046 8.914996 9.277661 20 C 7.345713 5.317520 5.269165 4.933196 5.495958 21 C 8.312689 6.334464 6.497546 6.138745 6.788601 22 C 9.181237 7.409085 7.562011 7.335800 7.902925 23 C 9.185244 7.609001 7.601139 7.532383 7.942870 24 C 8.317260 6.786424 6.583925 6.592429 6.877383 25 C 7.354838 5.599128 5.334708 5.232528 5.566727 26 C 3.216475 2.511377 1.526214 2.538028 3.006612 27 C 3.576557 3.563399 2.531941 3.630150 3.686230 28 C 4.216928 4.698321 3.806015 4.781103 4.692897 29 C 4.543108 5.059320 4.349490 5.134538 5.135808 30 C 4.259464 4.380687 3.848676 4.428383 4.669348 31 C 3.604031 3.107273 2.563101 3.124896 3.632427 32 H 3.128631 4.454072 5.201113 6.624746 7.603789 33 H 1.080630 2.860860 3.519095 4.817739 5.829469 34 H 4.300712 2.633962 1.925158 2.514948 3.107306 35 H 4.893988 2.756409 2.167182 1.092588 2.155763 36 H 8.136136 5.727747 5.871010 4.953766 5.687192 37 H 8.550335 6.477445 6.781749 6.302587 7.069205 38 H 10.009022 8.260501 8.517898 8.265960 8.884866 39 H 8.570517 7.253273 6.931594 7.069099 7.214382 40 H 6.821181 5.133832 4.631704 4.609497 4.785492 41 H 3.857980 3.799349 2.721952 3.871902 3.835823 42 H 5.366761 6.103506 5.432287 6.186894 6.105142 43 H 4.927924 5.063778 4.697643 5.102196 5.382978 44 H 2.751288 1.090912 2.188852 2.817122 4.234477 45 H 3.312671 1.090596 2.180957 2.755739 4.191776 46 H 5.994969 4.213036 2.775187 2.167292 1.091779 47 H 6.796058 4.718856 3.511429 2.173523 1.092623 48 H 5.799550 4.243883 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365919 0.000000 19 C 7.736839 6.615139 5.704504 0.000000 20 C 3.596086 2.537542 1.474780 4.229829 0.000000 21 C 4.716971 3.036159 2.503731 3.720638 1.399606 22 C 5.972829 4.412450 3.775676 2.454076 2.420639 23 C 6.317488 5.203857 4.268397 1.436122 2.793709 24 C 5.537284 4.937720 3.764165 2.455445 2.420117 25 C 4.154427 3.755272 2.486269 3.722419 1.399142 26 C 3.866664 6.242885 5.754610 10.281927 6.760439 27 C 4.885350 7.247017 6.567750 10.532143 7.383057 28 C 6.141403 8.539980 7.921685 11.870676 8.765029 29 C 6.585694 8.989284 8.557562 12.909193 9.551826 30 C 5.872032 8.206540 7.956216 12.714923 9.086098 31 C 4.524479 6.840033 6.597471 11.468003 7.751220 32 H 6.774323 7.957657 7.052846 8.817767 7.121569 33 H 5.701592 7.617243 7.188095 11.214164 8.035750 34 H 2.487027 4.230359 3.210631 7.090604 3.800896 35 H 2.119607 4.263429 4.327901 9.794809 5.699084 36 H 3.490988 1.079659 2.207288 6.609303 2.937697 37 H 4.822160 2.755149 2.728325 4.586174 2.159835 38 H 6.860843 5.079863 4.649975 2.672746 3.404138 39 H 6.179312 5.874420 4.633318 2.675154 3.403461 40 H 3.774513 4.019701 2.683995 4.596734 2.149219 41 H 4.908752 7.154330 6.300329 9.778826 6.929036 42 H 7.651474 10.057411 9.635886 13.929385 10.624360 43 H 6.513394 8.760462 8.651375 13.601937 9.856085 44 H 3.364952 5.100224 4.956945 9.801702 6.065828 45 H 2.568500 3.917416 3.500288 8.041140 4.420126 46 H 2.772280 4.813603 4.207734 8.592634 5.106703 47 H 2.698933 4.504265 4.415919 9.460089 5.607686 48 H 3.440138 5.718221 5.414473 10.252819 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786653 2.423849 1.398578 0.000000 25 C 2.412625 2.787744 2.408693 1.386186 0.000000 26 C 8.013336 9.053795 9.017382 7.926566 6.721317 27 C 8.694442 9.601446 9.366933 8.164344 7.084970 28 C 10.077669 10.985433 10.729333 9.507220 8.451371 29 C 10.826236 11.833650 11.705059 10.538868 9.401742 30 C 10.295035 11.402326 11.435766 10.363496 9.137746 31 C 8.936941 10.068060 10.160361 9.137826 7.880394 32 H 7.866724 8.298194 8.033230 7.295586 6.810033 33 H 9.035084 9.989334 10.047221 9.157440 8.112830 34 H 5.114272 5.997743 5.838536 4.730272 3.554179 35 H 6.792624 8.061666 8.388932 7.537089 6.164095 36 H 2.942396 4.260638 5.270329 5.276465 4.277078 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084022 2.148196 40 H 3.393443 3.871320 3.392269 2.143891 1.083593 41 H 8.259344 9.051483 8.684904 7.429768 6.452060 42 H 11.904660 12.901160 12.745080 11.559527 10.443945 43 H 11.017381 12.176825 12.294168 11.268717 10.010358 44 H 7.000552 8.154975 8.480578 7.728945 6.503482 45 H 5.335882 6.428300 6.731690 6.032308 4.856097 46 H 6.466314 7.451902 7.321338 6.158953 4.928245 47 H 6.815228 7.969924 8.110021 7.133844 5.818987 48 H 7.846047 8.947730 8.940585 7.825824 6.543770 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823778 2.428194 1.385287 0.000000 30 C 2.442395 2.786110 2.382126 1.390362 0.000000 31 C 1.394684 2.379187 2.721810 2.393473 1.384085 32 H 5.593566 5.534364 6.330487 7.105610 7.152846 33 H 3.019793 3.469988 3.845155 3.858329 3.447578 34 H 3.197827 3.606706 4.991613 5.875740 5.636251 35 H 2.754178 4.036323 4.995201 5.050248 4.094280 36 H 7.295971 8.321795 9.609463 10.027791 9.200208 37 H 8.305066 9.126362 10.494374 11.127882 10.472512 38 H 10.023834 10.615978 12.000507 12.818271 12.341278 39 H 8.158856 8.213243 9.504315 10.629265 10.594882 40 H 5.918611 6.168127 7.513258 8.512986 8.339958 41 H 2.144866 1.081634 2.146938 3.403003 3.867635 42 H 3.906734 3.403310 2.146101 1.083175 2.163145 43 H 3.409244 3.869082 3.379066 2.163222 1.083493 44 H 2.740183 3.975961 4.909026 4.966072 4.040695 45 H 3.460735 4.470272 5.690243 6.117324 5.424882 46 H 3.333221 3.681701 4.778964 5.486080 5.257832 47 H 4.013780 4.746854 5.674721 6.000395 5.437295 48 H 2.671095 3.207117 3.963391 4.282222 3.889832 31 32 33 34 35 31 C 0.000000 32 H 6.445910 0.000000 33 H 2.996485 4.159738 0.000000 34 H 4.437079 4.940149 4.869738 0.000000 35 H 2.818412 7.125883 4.747593 3.513631 0.000000 36 H 7.836487 8.765772 8.550628 5.269036 5.208826 37 H 9.093223 8.317945 9.210048 5.642276 6.802832 38 H 10.992908 9.038552 10.823475 7.017102 8.929191 39 H 9.444476 7.353250 9.433133 5.014694 8.076478 40 H 7.139849 6.469287 7.535044 2.781754 5.624278 41 H 3.366510 5.177416 4.032974 3.162791 4.519463 42 H 3.386874 7.870646 4.620469 6.928490 6.058365 43 H 2.134828 7.948872 3.989398 6.558166 4.566269 44 H 2.807686 5.157416 2.724676 3.622859 2.577281 45 H 4.108360 4.585923 3.808683 2.526585 3.065626 46 H 4.264100 7.361913 6.146358 2.675812 3.060785 47 H 4.441092 8.569705 6.762617 3.924961 2.517530 48 H 3.087285 7.838011 5.632263 3.766525 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338924 0.000000 38 H 4.728214 2.460337 0.000000 39 H 6.286953 4.955021 4.298850 0.000000 40 H 4.741854 4.295193 4.955270 2.475045 0.000000 41 H 8.230042 8.803071 10.088290 7.376126 5.490778 42 H 11.091918 12.211034 13.890091 11.609682 9.535663 43 H 9.704473 11.110602 13.083679 11.552943 9.254543 44 H 5.990871 6.998204 8.950572 8.256179 6.085171 45 H 4.823638 5.433653 7.239495 6.611008 4.565610 46 H 5.825031 6.905029 8.480413 6.379170 4.037532 47 H 5.396767 7.009151 8.906356 7.543281 5.144463 48 H 6.716262 8.127397 9.939381 8.087559 5.699676 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950674 2.521466 0.000000 44 H 4.457467 5.962418 4.521255 0.000000 45 H 4.539026 7.172126 6.078906 1.773606 0.000000 46 H 3.520141 6.447674 6.092959 4.761687 4.400297 47 H 4.914603 6.921834 6.018977 4.921178 4.846928 48 H 3.562713 5.185067 4.589854 4.430103 4.751008 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986363748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561864546 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3135 1529. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000201 0.000000214 0.000000752 2 9 0.000000301 0.000000549 0.000000409 3 9 0.000000311 0.000000741 0.000000065 4 8 0.000000258 -0.000000871 -0.000000321 5 7 0.000001356 0.000000672 0.000000908 6 7 0.000000111 -0.000001036 0.000000352 7 7 0.000001581 -0.000000099 -0.000001389 8 7 0.000000685 0.000000134 -0.000000267 9 7 -0.000000330 -0.000001528 -0.000001099 10 6 -0.000001302 -0.000000351 0.000001299 11 6 -0.000000038 -0.000000656 0.000002068 12 6 0.000000583 0.000000391 0.000000766 13 6 -0.000000102 0.000000870 0.000000574 14 6 0.000000036 0.000001046 -0.000000687 15 6 -0.000000194 0.000000779 -0.000000188 16 6 0.000000412 -0.000000641 -0.000000158 17 6 -0.000001344 0.000000087 -0.000000291 18 6 -0.000000402 -0.000000807 -0.000000614 19 6 0.000000222 -0.000002675 -0.000000180 20 6 -0.000000097 -0.000000782 -0.000000177 21 6 -0.000000077 -0.000000901 -0.000000126 22 6 -0.000000397 -0.000000918 -0.000000192 23 6 0.000000098 -0.000000940 -0.000001196 24 6 -0.000000115 -0.000001143 -0.000001342 25 6 -0.000000038 -0.000000710 -0.000000660 26 6 0.000000036 0.000000638 -0.000000550 27 6 -0.000000386 0.000000514 0.000000217 28 6 -0.000000529 0.000001019 0.000000197 29 6 0.000000119 0.000001072 0.000000430 30 6 0.000000119 0.000001208 0.000001078 31 6 -0.000000375 0.000001101 0.000000614 32 1 0.000000454 -0.000000403 0.000000490 33 1 0.000000353 0.000000752 0.000000690 34 1 -0.000000213 0.000000407 -0.000000442 35 1 0.000000021 0.000000893 -0.000000032 36 1 0.000000370 -0.000000225 -0.000000329 37 1 0.000000303 -0.000001026 -0.000000352 38 1 0.000000089 -0.000001475 -0.000000674 39 1 -0.000000267 -0.000000857 -0.000000794 40 1 -0.000000344 -0.000000339 -0.000000863 41 1 -0.000000122 0.000000575 0.000000092 42 1 0.000000000 0.000001202 0.000000448 43 1 0.000000103 0.000001167 0.000000941 44 1 0.000000089 0.000000100 0.000000634 45 1 0.000000147 0.000000061 0.000000305 46 1 -0.000000404 0.000000640 -0.000000309 47 1 -0.000000605 0.000000677 -0.000000193 48 1 -0.000000279 0.000000874 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001066 RMS 0.000000296 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= -2.32D-10 DEPred=-4.90D-12 R= 4.73D+01 Trust test= 4.73D+01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00078 0.00241 0.00381 0.00442 0.00451 Eigenvalues --- 0.00530 0.00870 0.00956 0.01199 0.01390 Eigenvalues --- 0.01573 0.01660 0.01740 0.01842 0.01931 Eigenvalues --- 0.01974 0.02036 0.02066 0.02116 0.02163 Eigenvalues --- 0.02173 0.02215 0.02247 0.02282 0.02338 Eigenvalues --- 0.02397 0.02457 0.02573 0.02623 0.02901 Eigenvalues --- 0.02974 0.03290 0.03488 0.04299 0.04754 Eigenvalues --- 0.04875 0.04888 0.05211 0.05377 0.05475 Eigenvalues --- 0.05574 0.05715 0.06094 0.06619 0.06771 Eigenvalues --- 0.07897 0.07983 0.08555 0.08710 0.10613 Eigenvalues --- 0.11383 0.12197 0.13211 0.13647 0.14700 Eigenvalues --- 0.14823 0.15000 0.15142 0.15414 0.15576 Eigenvalues --- 0.15643 0.15703 0.15913 0.16094 0.16546 Eigenvalues --- 0.17043 0.17919 0.18270 0.18364 0.19926 Eigenvalues --- 0.20112 0.20816 0.21123 0.21602 0.22073 Eigenvalues --- 0.22515 0.22648 0.23021 0.23215 0.23719 Eigenvalues --- 0.24064 0.24609 0.25264 0.25560 0.26263 Eigenvalues --- 0.27831 0.28935 0.29424 0.30530 0.30641 Eigenvalues --- 0.31174 0.31500 0.32267 0.32688 0.33521 Eigenvalues --- 0.34049 0.34123 0.34466 0.34742 0.34907 Eigenvalues --- 0.35323 0.35438 0.35552 0.35648 0.35671 Eigenvalues --- 0.35813 0.35845 0.36442 0.36630 0.37114 Eigenvalues --- 0.37166 0.38447 0.38673 0.40034 0.40903 Eigenvalues --- 0.41778 0.42201 0.42856 0.43347 0.44029 Eigenvalues --- 0.45009 0.46222 0.46609 0.47073 0.47462 Eigenvalues --- 0.47751 0.48234 0.48608 0.50132 0.50684 Eigenvalues --- 0.51947 0.52556 0.54250 0.55011 0.58015 Eigenvalues --- 0.60644 0.65252 1.26470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 196 195 194 193 192 RFO step: Lambda=-5.05754567D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.04049 0.68080 0.01645 0.26294 -0.00068 Iteration 1 RMS(Cart)= 0.00002814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00001 0.00001 2.90147 R24 2.84627 0.00000 0.00000 0.00000 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00001 0.00001 2.63558 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 -0.00001 -0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 -0.00001 -0.00001 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92925 0.00000 0.00000 0.00000 0.00001 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A25 1.90680 0.00000 0.00000 0.00000 0.00001 1.90681 A26 1.92701 0.00000 0.00000 0.00000 -0.00001 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 -0.00001 1.91555 A31 1.90362 0.00000 0.00000 0.00001 0.00001 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 -0.00001 2.14170 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00001 0.00001 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 -0.00001 -0.00001 2.24475 A45 1.99303 0.00000 0.00000 -0.00001 -0.00001 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08165 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00001 0.00000 2.09241 A58 2.09503 0.00000 0.00000 -0.00001 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09382 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14011 0.00000 0.00000 -0.00001 -0.00002 3.14009 A85 3.14382 0.00000 -0.00001 0.00000 -0.00001 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00839 D4 -3.11024 0.00000 0.00000 -0.00001 -0.00002 -3.11025 D5 1.21051 0.00000 -0.00001 -0.00001 -0.00002 1.21049 D6 -0.90691 0.00000 -0.00001 -0.00001 -0.00002 -0.90693 D7 -3.00544 0.00000 -0.00001 -0.00001 -0.00001 -3.00545 D8 0.00667 0.00000 0.00000 -0.00001 0.00000 0.00666 D9 3.08191 0.00000 -0.00001 -0.00003 -0.00004 3.08188 D10 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D12 -3.07604 0.00000 0.00002 0.00002 0.00004 -3.07600 D13 0.06939 0.00000 0.00002 0.00003 0.00005 0.06943 D14 -1.60699 0.00000 0.00000 -0.00001 -0.00001 -1.60700 D15 2.53411 0.00000 0.00000 -0.00001 -0.00001 2.53410 D16 0.48832 0.00000 0.00000 -0.00001 -0.00001 0.48832 D17 1.45350 0.00000 -0.00001 -0.00003 -0.00005 1.45345 D18 -0.68858 0.00000 -0.00001 -0.00004 -0.00005 -0.68864 D19 -2.73437 0.00000 -0.00001 -0.00004 -0.00005 -2.73442 D20 -0.00300 0.00000 -0.00001 0.00001 0.00000 -0.00300 D21 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D22 -0.00183 0.00000 0.00001 -0.00001 0.00000 -0.00183 D23 -3.13647 0.00000 0.00001 -0.00001 -0.00001 -3.13648 D24 0.00607 0.00000 -0.00001 0.00001 0.00000 0.00607 D25 -3.13954 0.00000 -0.00001 0.00000 -0.00001 -3.13954 D26 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D27 -3.13697 0.00000 0.00000 0.00000 0.00001 -3.13696 D28 0.01421 0.00000 0.00000 0.00000 0.00000 0.01421 D29 -3.13896 0.00000 0.00000 -0.00001 0.00000 -3.13896 D30 0.92560 0.00000 0.00000 -0.00001 0.00000 0.92560 D31 3.05053 0.00000 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-3.14105 D50 2.03798 0.00000 0.00000 0.00001 0.00000 2.03798 D51 -1.06740 0.00000 -0.00001 0.00001 0.00000 -1.06740 D52 -2.13561 0.00000 -0.00001 0.00001 0.00000 -2.13560 D53 1.04220 0.00000 -0.00001 0.00001 0.00000 1.04220 D54 1.00219 0.00000 0.00000 -0.00002 -0.00002 1.00218 D55 3.10025 0.00000 0.00000 -0.00002 -0.00002 3.10023 D56 -1.08982 0.00000 0.00001 -0.00002 -0.00002 -1.08984 D57 -1.13642 0.00000 0.00000 -0.00002 -0.00001 -1.13644 D58 0.96163 0.00000 0.00000 -0.00002 -0.00002 0.96161 D59 3.05475 0.00000 0.00001 -0.00002 -0.00002 3.05473 D60 3.07976 0.00000 0.00001 -0.00002 -0.00002 3.07974 D61 -1.10537 0.00000 0.00000 -0.00002 -0.00002 -1.10539 D62 0.98775 0.00000 0.00001 -0.00002 -0.00002 0.98773 D63 2.36330 0.00000 0.00001 0.00000 0.00001 2.36331 D64 -0.79130 0.00000 0.00001 -0.00001 0.00000 -0.79130 D65 -1.77245 0.00000 0.00001 -0.00001 0.00001 -1.77244 D66 1.35613 0.00000 0.00002 -0.00001 0.00000 1.35614 D67 0.30344 0.00000 0.00001 0.00000 0.00001 0.30345 D68 -2.85117 0.00000 0.00001 -0.00001 0.00001 -2.85116 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01439 D70 3.13977 0.00000 -0.00001 0.00001 0.00000 3.13977 D71 3.10201 0.00000 0.00001 0.00001 0.00002 3.10203 D72 -0.02701 0.00000 0.00000 0.00002 0.00002 -0.02699 D73 2.82943 0.00000 0.00001 0.00002 0.00003 2.82946 D74 -0.31145 0.00000 0.00001 0.00001 0.00002 -0.31143 D75 -0.32531 0.00000 0.00002 0.00001 0.00003 -0.32528 D76 2.81699 0.00000 0.00002 0.00000 0.00002 2.81702 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 -0.00001 -0.00001 -0.03279 D79 -0.01286 0.00000 0.00000 0.00001 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00001 0.00001 -3.13302 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13752 0.00000 0.00000 -0.00001 -0.00001 -3.13752 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13869 0.00000 0.00000 -0.00001 0.00000 3.13868 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00001 0.00001 0.00001 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00864 0.00000 0.00000 0.00001 0.00001 0.00865 D92 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13955 0.00000 -0.00001 0.00000 -0.00001 3.13954 D94 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D95 -0.00556 0.00000 0.00000 0.00001 0.00000 -0.00555 D96 3.13828 0.00000 -0.00001 0.00001 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 -0.00001 0.00001 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00001 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02619 D106 3.10459 0.00000 0.00000 0.00001 0.00001 3.10460 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13261 D108 -0.00183 0.00000 0.00000 0.00001 0.00001 -0.00182 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 -0.00001 -0.00001 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 -0.00001 -0.00001 -3.13054 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13976 D120 0.00123 0.00000 0.00000 -0.00001 -0.00001 0.00123 D121 3.13231 0.00000 0.00000 -0.00001 0.00000 3.13230 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.290713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925145 6.666732 2 9 0 -2.032090 10.800189 2.837398 3 9 0 2.387596 9.510141 -0.021501 4 8 0 1.075927 8.398701 4.442593 5 7 0 1.120340 11.153817 5.092952 6 7 0 2.125802 10.890931 5.957509 7 7 0 2.739763 12.499667 4.489634 8 7 0 -0.505149 7.357812 6.483476 9 7 0 3.779300 4.284788 11.994660 10 6 0 3.068396 11.722527 5.555544 11 6 0 1.508233 12.107756 4.225950 12 6 0 -0.107242 10.392680 5.135214 13 6 0 -0.066048 9.168027 4.179960 14 6 0 -1.360484 8.308930 4.362926 15 6 0 -1.357655 7.090934 3.428096 16 6 0 -1.491105 7.853084 5.792520 17 6 0 -2.205366 7.240700 8.035362 18 6 0 -0.886385 7.012514 7.763412 19 6 0 2.993003 4.750013 11.280923 20 6 0 0.113069 6.438026 8.683214 21 6 0 -0.104066 6.415721 10.065693 22 6 0 0.834591 5.860837 10.920570 23 6 0 2.016598 5.324472 10.398265 24 6 0 2.249162 5.351271 9.019415 25 6 0 1.301640 5.904968 8.172582 26 6 0 0.048610 9.657488 2.738911 27 6 0 1.174535 9.344566 1.979843 28 6 0 1.292196 9.826376 0.686034 29 6 0 0.322337 10.622778 0.099403 30 6 0 -0.806502 10.941948 0.845702 31 6 0 -0.921995 10.458251 2.137364 32 1 0 4.026211 11.775156 6.052819 33 1 0 0.868682 12.478506 3.437736 34 1 0 0.945621 7.984836 5.312571 35 1 0 -2.220445 8.939505 4.125036 36 1 0 -2.753221 7.027916 8.941034 37 1 0 -1.004680 6.851720 10.484430 38 1 0 0.662225 5.848793 11.990691 39 1 0 3.167293 4.937685 8.618060 40 1 0 1.476169 5.923297 7.103296 41 1 0 1.956060 8.733255 2.410483 42 1 0 0.450854 10.982987 -0.914007 43 1 0 -1.597018 11.561127 0.438692 44 1 0 -0.943537 11.046104 4.882753 45 1 0 -0.223634 10.055651 6.165874 46 1 0 -0.469808 6.482166 3.610070 47 1 0 -2.246552 6.478246 3.596321 48 1 0 -1.352088 7.410998 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883074 0.000000 3 F 8.726233 5.419516 0.000000 4 O 4.657324 4.243061 4.783713 0.000000 5 N 5.457447 3.892351 5.519533 2.831184 0.000000 6 N 5.954412 5.199172 6.141961 3.099744 1.351859 7 N 7.647161 5.328103 5.423249 4.425888 2.190396 8 N 2.553921 5.241697 7.437420 2.783604 4.357226 9 N 9.351054 12.652200 13.176847 9.014778 10.093919 10 C 7.234701 5.852690 6.038342 4.031923 2.081428 11 C 6.608503 4.021404 5.055860 3.740443 1.346162 12 C 4.090960 3.025072 5.796102 2.419828 1.445017 13 C 4.033553 2.886476 4.877467 1.401766 2.486853 14 C 2.846975 2.997442 5.891877 2.439366 3.844582 15 C 3.720799 3.816066 5.637303 2.943090 5.041748 16 C 1.735410 4.208424 7.182827 2.951212 4.266601 17 C 1.718988 6.302287 9.547707 5.001584 5.918664 18 C 2.540573 6.318602 8.806927 4.098783 5.320592 19 C 8.194551 11.539033 12.278848 7.984413 9.099810 20 C 3.987166 7.602877 9.507020 4.770137 6.011927 21 C 4.706516 8.671164 10.841369 6.078144 6.976881 22 C 6.080508 9.897107 11.638649 6.961550 7.877716 23 C 6.763054 10.175562 11.235168 6.767996 7.932899 24 C 6.292306 9.286397 9.952564 5.622331 7.096541 25 C 4.975344 7.971269 9.017736 4.492490 6.088301 26 C 5.258599 2.375874 3.621111 2.354243 2.988163 27 C 6.427487 3.624456 2.346127 2.639985 3.601080 28 C 7.596567 4.077690 1.341832 4.024520 4.605709 29 C 7.833819 3.615442 2.349016 4.937380 5.084717 30 C 6.909894 2.342864 3.606158 4.790540 4.668698 31 C 5.585899 1.356201 4.063620 3.680696 3.659296 32 H 8.025318 6.927662 6.686757 4.764184 3.122738 33 H 6.785088 3.404649 4.804645 4.206840 2.134918 34 H 4.161089 4.787426 5.732205 0.972175 3.181383 35 H 2.842369 2.270602 6.225226 3.355501 4.123213 36 H 2.456181 7.211410 10.626216 6.064437 6.843630 37 H 4.434255 8.667357 11.355585 6.574638 7.217464 38 H 6.781122 10.749810 12.675770 7.977904 8.713894 39 H 7.115227 9.737484 9.805983 5.812655 7.433485 40 H 4.912362 7.368164 8.028629 3.656112 5.614840 41 H 6.573996 4.512185 2.589271 2.239650 3.708529 42 H 8.868326 4.502385 2.591682 5.980169 6.046566 43 H 7.344733 2.553842 4.505050 5.759932 5.404820 44 H 4.135803 2.330000 6.124323 3.358678 2.077348 45 H 3.526249 3.860518 6.737931 2.721037 2.040440 46 H 4.215354 4.656509 5.524645 2.599134 5.152848 47 H 3.474397 4.393307 6.614858 3.929783 5.952884 48 H 4.613700 3.486377 4.916994 3.333120 5.240365 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436380 6.398713 0.000000 9 N 9.100680 11.175433 7.627132 0.000000 10 C 1.319701 1.359453 5.716818 9.863446 0.000000 11 C 2.204621 1.319011 5.631349 11.256529 2.085745 12 C 2.431236 3.600223 3.344631 9.973142 3.468407 13 C 3.306401 4.366727 2.962410 9.985103 4.271117 14 C 4.622079 5.864329 2.476480 10.042633 5.717513 15 C 5.742158 6.868048 3.183290 10.375393 6.750378 16 C 4.726283 6.417826 1.301854 8.886870 5.984797 17 C 6.033297 8.042588 2.304953 7.760779 7.351791 18 C 5.232272 7.346797 1.379424 6.863860 6.534462 19 C 8.173227 10.307418 6.484842 1.159362 9.022283 20 C 5.595438 7.824905 2.463139 5.389189 6.814854 21 C 6.471243 8.728929 3.725679 4.831389 7.652982 22 C 7.183386 9.437196 4.870692 3.508406 8.254259 23 C 7.121636 9.323000 5.081265 2.595484 8.092795 24 C 6.330744 8.476979 4.247756 3.511522 7.298113 25 C 5.517754 7.689107 2.868506 4.834466 6.619237 26 C 4.024361 4.287810 4.429099 11.333704 4.617024 27 C 4.372411 4.324772 5.201080 11.518798 4.693298 28 C 5.442116 4.869220 6.552448 12.836663 5.519275 29 C 6.135291 5.351709 7.218110 13.914663 6.206429 30 C 5.893351 5.317962 6.687401 13.771225 6.148719 31 C 4.906097 4.807184 5.354919 12.545123 5.404217 32 H 2.098212 2.150213 6.342839 9.564102 1.080492 33 H 3.232647 2.146597 6.114364 12.199577 3.145688 34 H 3.202211 4.927461 1.966954 8.146804 4.305292 35 H 5.104496 6.116482 3.317564 10.935919 6.145193 36 H 6.901388 8.940240 3.346976 7.715129 8.209271 37 H 6.827016 9.047527 4.063655 5.635282 8.037949 38 H 7.997780 10.237976 5.828321 3.487447 9.038890 39 H 6.603360 8.626138 4.888793 3.493173 7.444653 40 H 5.139283 7.188639 2.523417 5.649298 6.209813 41 H 4.155210 4.372976 4.953651 10.722384 4.479335 42 H 7.073307 6.061250 8.293285 14.919052 7.018086 43 H 6.690733 6.008216 7.443081 14.676182 6.926349 44 H 3.255767 3.979206 4.044502 10.890354 4.123808 45 H 2.502190 4.191028 2.731017 9.126943 3.740112 46 H 5.628931 6.876431 3.004075 9.653224 6.615522 47 H 6.645636 7.868853 3.484506 10.566658 7.719437 48 H 6.080911 6.860946 4.186641 11.334642 6.941923 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335039 1.553700 0.000000 14 C 4.762287 2.551285 1.564317 0.000000 15 C 5.832528 3.921646 2.558878 1.535392 0.000000 16 C 5.436212 2.965919 2.521946 1.506186 2.487807 17 C 7.210456 4.769482 4.812006 3.916852 4.686998 18 C 6.649009 4.352012 4.261493 3.669982 4.361561 19 C 10.301144 8.900615 8.905072 8.915011 9.277663 20 C 7.345715 5.317531 5.269183 4.933207 5.495961 21 C 8.312723 6.334496 6.497575 6.138760 6.788600 22 C 9.181270 7.409115 7.562042 7.335817 7.902927 23 C 9.185252 7.609017 7.601161 7.532396 7.942873 24 C 8.317234 6.786418 6.583932 6.592435 6.877384 25 C 7.354805 5.599117 5.334712 5.232535 5.566733 26 C 3.216457 2.511387 1.526218 2.538027 3.006618 27 C 3.576530 3.563406 2.531941 3.630145 3.686228 28 C 4.216914 4.698332 3.806017 4.781097 4.692894 29 C 4.543115 5.059335 4.349492 5.134531 5.135804 30 C 4.259481 4.380704 3.848680 4.428379 4.669350 31 C 3.604034 3.107286 2.563107 3.124896 3.632438 32 H 3.128624 4.454063 5.201088 6.624722 7.603756 33 H 1.080630 2.860862 3.519076 4.817730 5.829460 34 H 4.300668 2.633949 1.925155 2.514952 3.107312 35 H 4.893979 2.756411 2.167179 1.092588 2.155770 36 H 8.136140 5.727748 5.871013 4.953764 5.687184 37 H 8.550393 6.477492 6.781788 6.302608 7.069205 38 H 10.009073 8.260542 8.517935 8.265980 8.884867 39 H 8.570474 7.253259 6.931596 7.069104 7.214386 40 H 6.821120 5.133801 4.631695 4.609498 4.785502 41 H 3.857943 3.799350 2.721947 3.871893 3.835813 42 H 5.366779 6.103524 5.432289 6.186885 6.105132 43 H 4.927952 5.063795 4.697647 5.102191 5.382979 44 H 2.751303 1.090912 2.188854 2.817124 4.234488 45 H 3.312673 1.090594 2.180956 2.755737 4.191775 46 H 5.994933 4.213032 2.775184 2.167295 1.091781 47 H 6.796044 4.718859 3.511431 2.173523 1.092623 48 H 5.799544 4.243898 2.822667 2.173368 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432186 0.000000 18 C 2.226356 1.365920 0.000000 19 C 7.736849 6.615151 5.704511 0.000000 20 C 3.596092 2.537546 1.474782 4.229834 0.000000 21 C 4.716980 3.036165 2.503733 3.720645 1.399604 22 C 5.972839 4.412458 3.775681 2.454083 2.420640 23 C 6.317496 5.203866 4.268401 1.436124 2.793711 24 C 5.537285 4.937725 3.764164 2.455448 2.420116 25 C 4.154429 3.755276 2.486269 3.722420 1.399141 26 C 3.866668 6.242890 5.754626 10.281961 6.760461 27 C 4.885351 7.247020 6.567765 10.532180 7.383080 28 C 6.141404 8.539982 7.921699 11.870715 8.765053 29 C 6.585693 8.989282 8.557573 12.909229 9.551846 30 C 5.872033 8.206538 7.956227 12.714957 9.086117 31 C 4.524482 6.840033 6.597483 11.468036 7.751240 32 H 6.774303 7.957658 7.052836 8.817778 7.121560 33 H 5.701590 7.617254 7.188102 11.214184 8.035758 34 H 2.487035 4.230372 3.210651 7.090633 3.800921 35 H 2.119610 4.263428 4.327908 9.794825 5.699094 36 H 3.490985 1.079658 2.207284 6.609312 2.937696 37 H 4.822174 2.755156 2.728330 4.586179 2.159834 38 H 6.860856 5.079873 4.649981 2.672754 3.404140 39 H 6.179313 5.874426 4.633319 2.675152 3.403462 40 H 3.774510 4.019702 2.683992 4.596732 2.149216 41 H 4.908749 7.154331 6.300341 9.778863 6.929058 42 H 7.651470 10.057407 9.635895 13.929422 10.624379 43 H 6.513392 8.760456 8.651382 13.601969 9.856101 44 H 3.364949 5.100222 4.956946 9.801718 6.065832 45 H 2.568498 3.917423 3.500293 8.041161 4.420134 46 H 2.772283 4.813600 4.207738 8.592636 5.106710 47 H 2.698920 4.504234 4.415897 9.460065 5.607666 48 H 3.440137 5.718209 5.414475 10.252829 6.540392 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408037 1.399153 0.000000 24 C 2.786652 2.423852 1.398582 0.000000 25 C 2.412622 2.787745 2.408694 1.386184 0.000000 26 C 8.013370 9.053832 9.017412 7.926581 6.721330 27 C 8.694476 9.601485 9.366966 8.164362 7.084984 28 C 10.077703 10.985473 10.729367 9.507239 8.451386 29 C 10.826268 11.833686 11.705090 10.538883 9.401754 30 C 10.295066 11.402361 11.435794 10.363510 9.137757 31 C 8.936971 10.068093 10.160389 9.137840 7.880405 32 H 7.866758 8.298229 8.033229 7.295539 6.809977 33 H 9.035121 9.989370 10.047233 9.157421 8.112806 34 H 5.114306 5.997779 5.838563 4.730284 3.554190 35 H 6.792639 8.061682 8.388945 7.537093 6.164100 36 H 2.942391 4.260638 5.270334 5.276469 4.277082 37 H 1.084685 2.134241 3.386448 3.871060 3.400013 38 H 2.148075 1.083981 2.155241 3.405052 3.871688 39 H 3.870661 3.405182 2.154724 1.084022 2.148197 40 H 3.393437 3.871318 3.392267 2.143886 1.083591 41 H 8.259377 9.051522 8.684937 7.429786 6.452074 42 H 11.904691 12.901197 12.745111 11.559543 10.443956 43 H 11.017407 12.176855 12.294194 11.268729 10.010366 44 H 7.000573 8.154996 8.480587 7.728935 6.503466 45 H 5.335914 6.428331 6.731704 6.032298 4.856080 46 H 6.466316 7.451907 7.321343 6.158956 4.928255 47 H 6.815198 7.969897 8.109999 7.133826 5.818976 48 H 7.846051 8.947738 8.940595 7.825833 6.543782 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406103 1.385614 0.000000 29 C 2.823776 2.428193 1.385287 0.000000 30 C 2.442395 2.786111 2.382127 1.390363 0.000000 31 C 1.394687 2.379190 2.721813 2.393474 1.384085 32 H 5.593551 5.534343 6.330478 7.105619 7.152861 33 H 3.019771 3.469954 3.845130 3.858327 3.447592 34 H 3.197831 3.606708 4.991616 5.875742 5.636254 35 H 2.754170 4.036312 4.995190 5.050235 4.094270 36 H 7.295973 8.321797 9.609463 10.027787 9.200204 37 H 8.305108 9.126404 10.494416 11.127921 10.472550 38 H 10.023878 10.616024 12.000554 12.818315 12.341319 39 H 8.158868 8.213258 9.504332 10.629279 10.594894 40 H 5.918612 6.168130 7.513263 8.512988 8.339959 41 H 2.144863 1.081634 2.146940 3.403004 3.867637 42 H 3.906732 3.403309 2.146099 1.083175 2.163147 43 H 3.409244 3.869083 3.379068 2.163225 1.083493 44 H 2.740195 3.975971 4.909041 4.966093 4.040718 45 H 3.460741 4.470277 5.690250 6.117335 5.424895 46 H 3.333219 3.681690 4.778953 5.486068 5.257828 47 H 4.013788 4.746854 5.674723 6.000397 5.437305 48 H 2.671108 3.207124 3.963395 4.282222 3.889838 31 32 33 34 35 31 C 0.000000 32 H 6.445911 0.000000 33 H 2.996485 4.159730 0.000000 34 H 4.437083 4.940094 4.869702 0.000000 35 H 2.818404 7.125867 4.747591 3.513631 0.000000 36 H 7.836485 8.765773 8.550637 5.269048 5.208824 37 H 9.093262 8.318009 9.210109 5.642317 6.802854 38 H 10.992948 9.038612 10.823528 7.017142 8.929211 39 H 9.444487 7.353177 9.433099 5.014700 8.076481 40 H 7.139851 6.469193 7.534994 2.781747 5.624277 41 H 3.366512 5.177383 4.032933 3.162789 4.519450 42 H 3.386876 7.870666 4.620479 6.928491 6.058351 43 H 2.134826 7.948896 3.989428 6.558169 4.566257 44 H 2.807703 5.157419 2.724699 3.622847 2.577284 45 H 4.108368 4.585920 3.808690 2.526570 3.065625 46 H 4.264105 7.361858 6.146329 2.675811 3.060790 47 H 4.441108 8.569667 6.762615 3.924958 2.517542 48 H 3.087302 7.837992 5.632262 3.766537 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338913 0.000000 38 H 4.728214 2.460337 0.000000 39 H 6.286960 4.955020 4.298852 0.000000 40 H 4.741857 4.295189 4.955269 2.475044 0.000000 41 H 8.230042 8.803111 10.088336 7.376140 5.490779 42 H 11.091912 12.211073 13.890136 11.609695 9.535664 43 H 9.704464 11.110636 13.083717 11.552953 9.254543 44 H 5.990863 6.998241 8.950603 8.256163 6.085141 45 H 4.823640 5.433704 7.239537 6.610990 4.565571 46 H 5.825031 6.905033 8.480417 6.379176 4.037547 47 H 5.396740 7.009120 8.906326 7.543269 5.144462 48 H 6.716250 8.127401 9.939388 8.087572 5.699692 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950676 2.521472 0.000000 44 H 4.457471 5.962444 4.521280 0.000000 45 H 4.539026 7.172141 6.078920 1.773600 0.000000 46 H 3.520120 6.447658 6.092955 4.761689 4.400288 47 H 4.914593 6.921831 6.018987 4.921187 4.846920 48 H 3.562713 5.185060 4.589857 4.430122 4.751014 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773424 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329313 0.0729430 0.0654500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5967091889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5542592680 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000025 0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3515 3344. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3101 757. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000783 0.000000187 0.000000943 2 9 0.000000195 0.000000565 0.000000704 3 9 0.000000115 0.000000787 0.000000345 4 8 -0.000000905 0.000000228 0.000000761 5 7 0.000002274 0.000000589 0.000001350 6 7 0.000000752 -0.000001980 -0.000000397 7 7 -0.000000683 -0.000002843 0.000001289 8 7 -0.000000711 0.000000091 -0.000000011 9 7 -0.000001494 -0.000001116 -0.000003023 10 6 0.000000474 0.000001141 0.000000638 11 6 0.000000485 0.000002503 -0.000000875 12 6 -0.000001558 -0.000000083 -0.000000436 13 6 -0.000000334 -0.000000092 -0.000001415 14 6 0.000001223 -0.000000845 0.000000375 15 6 0.000001031 0.000002647 0.000000973 16 6 0.000001611 -0.000000469 -0.000000400 17 6 -0.000000624 -0.000000453 0.000001841 18 6 -0.000000408 0.000000643 -0.000002965 19 6 -0.000000314 -0.000001459 0.000001530 20 6 -0.000001391 -0.000000060 -0.000001774 21 6 0.000000476 -0.000000501 0.000002122 22 6 0.000001792 -0.000002067 -0.000001483 23 6 -0.000000330 -0.000001478 -0.000002914 24 6 0.000000790 -0.000001759 0.000002880 25 6 -0.000000237 -0.000001261 -0.000001649 26 6 -0.000001938 0.000001760 0.000001919 27 6 0.000000215 0.000000392 -0.000000472 28 6 -0.000000523 0.000000329 0.000000191 29 6 -0.000000343 0.000001188 0.000000128 30 6 0.000000325 0.000001308 0.000001780 31 6 0.000001798 -0.000000683 0.000000602 32 1 0.000001426 -0.000000166 0.000001554 33 1 -0.000000155 0.000000138 0.000000609 34 1 0.000000335 0.000000056 -0.000001034 35 1 -0.000000575 0.000000423 -0.000000058 36 1 -0.000000333 -0.000000630 -0.000000346 37 1 -0.000000301 -0.000000795 -0.000000320 38 1 -0.000000161 -0.000001378 -0.000001035 39 1 -0.000000690 -0.000000627 -0.000001117 40 1 -0.000000141 -0.000000137 -0.000002264 41 1 0.000000045 0.000000772 -0.000000175 42 1 -0.000000101 0.000001589 0.000000691 43 1 0.000000283 0.000001260 0.000000570 44 1 0.000000058 0.000000316 -0.000000059 45 1 0.000000426 -0.000000460 0.000001530 46 1 -0.000001716 0.000001394 -0.000000672 47 1 -0.000000716 0.000000459 -0.000000495 48 1 -0.000000229 0.000000580 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003023 RMS 0.000001144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002690 RMS 0.000000652 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 DE= 3.79D-10 DEPred=-9.29D-11 R=-4.08D+00 Trust test=-4.08D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00330 0.00398 0.00430 0.00495 Eigenvalues --- 0.00662 0.00862 0.00949 0.01248 0.01621 Eigenvalues --- 0.01635 0.01675 0.01759 0.01867 0.01889 Eigenvalues --- 0.01943 0.02005 0.02106 0.02114 0.02165 Eigenvalues --- 0.02182 0.02195 0.02262 0.02307 0.02313 Eigenvalues --- 0.02398 0.02483 0.02646 0.02744 0.02846 Eigenvalues --- 0.02942 0.03362 0.03697 0.04266 0.04678 Eigenvalues --- 0.04797 0.04906 0.05236 0.05432 0.05539 Eigenvalues --- 0.05604 0.05778 0.06020 0.06705 0.07275 Eigenvalues --- 0.07811 0.08073 0.08524 0.08731 0.11253 Eigenvalues --- 0.12058 0.12887 0.13128 0.14036 0.14563 Eigenvalues --- 0.14927 0.15016 0.15128 0.15332 0.15562 Eigenvalues --- 0.15622 0.15719 0.15865 0.16074 0.16482 Eigenvalues --- 0.17076 0.17260 0.18403 0.18641 0.19988 Eigenvalues --- 0.20340 0.20739 0.21593 0.21717 0.22359 Eigenvalues --- 0.22578 0.22673 0.23166 0.23312 0.23895 Eigenvalues --- 0.24167 0.24427 0.25432 0.25915 0.27441 Eigenvalues --- 0.27908 0.29103 0.29292 0.29766 0.30800 Eigenvalues --- 0.31400 0.31796 0.32340 0.32897 0.33549 Eigenvalues --- 0.34175 0.34262 0.34522 0.34739 0.34870 Eigenvalues --- 0.35175 0.35405 0.35537 0.35582 0.35646 Eigenvalues --- 0.35833 0.36154 0.36454 0.36730 0.37035 Eigenvalues --- 0.37147 0.38297 0.38480 0.39889 0.41028 Eigenvalues --- 0.41824 0.42393 0.42398 0.43076 0.44928 Eigenvalues --- 0.45062 0.46066 0.46878 0.47008 0.47355 Eigenvalues --- 0.47744 0.48357 0.48724 0.50110 0.50550 Eigenvalues --- 0.51488 0.52081 0.53754 0.55033 0.57856 Eigenvalues --- 0.61008 0.65457 1.26955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 197 196 195 194 193 RFO step: Lambda=-2.14574301D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04327 0.03910 0.83885 0.00710 0.07168 Iteration 1 RMS(Cart)= 0.00002770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 -0.00001 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06092 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 0.00000 -0.00001 2.64293 R40 2.61951 0.00000 0.00001 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63558 0.00000 -0.00001 0.00000 -0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00001 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00001 0.00000 0.00001 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14405 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 -0.00001 0.00000 -0.00001 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 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0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.590928D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925156 6.666750 2 9 0 -2.032087 10.800167 2.837380 3 9 0 2.387632 9.510117 -0.021465 4 8 0 1.075913 8.398690 4.442609 5 7 0 1.120334 11.153816 5.092951 6 7 0 2.125793 10.890934 5.957512 7 7 0 2.739741 12.499689 4.489654 8 7 0 -0.505162 7.357806 6.483472 9 7 0 3.779324 4.284800 11.994626 10 6 0 3.068377 11.722551 5.555564 11 6 0 1.508218 12.107768 4.225957 12 6 0 -0.107253 10.392680 5.135211 13 6 0 -0.066057 9.168020 4.179966 14 6 0 -1.360499 8.308935 4.362933 15 6 0 -1.357684 7.090949 3.428097 16 6 0 -1.491118 7.853085 5.792524 17 6 0 -2.205369 7.240700 8.035373 18 6 0 -0.886391 7.012510 7.763408 19 6 0 2.993019 4.750024 11.280898 20 6 0 0.113069 6.438021 8.683201 21 6 0 -0.104042 6.415743 10.065685 22 6 0 0.834621 5.860859 10.920553 23 6 0 2.016612 5.324473 10.398238 24 6 0 2.249159 5.351251 9.019388 25 6 0 1.301627 5.904943 8.172557 26 6 0 0.048614 9.657474 2.738920 27 6 0 1.174548 9.344548 1.979863 28 6 0 1.292223 9.826354 0.686055 29 6 0 0.322373 10.622762 0.099414 30 6 0 -0.806472 10.941934 0.845703 31 6 0 -0.921982 10.458232 2.137361 32 1 0 4.026185 11.775198 6.052855 33 1 0 0.868666 12.478511 3.437741 34 1 0 0.945598 7.984819 5.312582 35 1 0 -2.220457 8.939515 4.125047 36 1 0 -2.753221 7.027907 8.941044 37 1 0 -1.004646 6.851760 10.484428 38 1 0 0.662270 5.848832 11.990676 39 1 0 3.167281 4.937657 8.618023 40 1 0 1.476141 5.923260 7.103266 41 1 0 1.956072 8.733244 2.410513 42 1 0 0.450903 10.982977 -0.913992 43 1 0 -1.596981 11.561115 0.438682 44 1 0 -0.943542 11.046105 4.882733 45 1 0 -0.223652 10.055662 6.165875 46 1 0 -0.469854 6.482161 3.610075 47 1 0 -2.246595 6.478275 3.596305 48 1 0 -1.352099 7.411017 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883084 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657314 4.243055 4.783705 0.000000 5 N 5.457444 3.892354 5.519515 2.831190 0.000000 6 N 5.954407 5.199175 6.141936 3.099751 1.351858 7 N 7.647154 5.328107 5.423257 4.425916 2.190393 8 N 2.553919 5.241692 7.437399 2.783587 4.357232 9 N 9.351045 12.652180 13.176767 9.014737 10.093896 10 C 7.234697 5.852696 6.038339 4.031952 2.081428 11 C 6.608501 4.021408 5.055864 3.740466 1.346163 12 C 4.090958 3.025072 5.796092 2.419829 1.445020 13 C 4.033552 2.886471 4.877463 1.401765 2.486855 14 C 2.846978 2.997429 5.891882 2.439366 3.844581 15 C 3.720802 3.816028 5.637308 2.943096 5.041746 16 C 1.735411 4.208422 7.182822 2.951203 4.266604 17 C 1.718988 6.302299 9.547699 5.001570 5.918668 18 C 2.540569 6.318601 8.806902 4.098761 5.320593 19 C 8.194542 11.539017 12.278778 7.984376 9.099791 20 C 3.987160 7.602870 9.506977 4.770106 6.011921 21 C 4.706511 8.671155 10.841319 6.078105 6.976856 22 C 6.080501 9.897093 11.638586 6.961505 7.877688 23 C 6.763047 10.175547 11.235100 6.767957 7.932882 24 C 6.292303 9.286386 9.952505 5.622303 7.096542 25 C 4.975339 7.971260 9.017687 4.492464 6.088309 26 C 5.258603 2.375871 3.621111 2.354238 2.988157 27 C 6.427491 3.624454 2.346125 2.639980 3.601070 28 C 7.596575 4.077689 1.341832 4.024514 4.605695 29 C 7.833833 3.615441 2.349018 4.937374 5.084699 30 C 6.909909 2.342864 3.606159 4.790532 4.668682 31 C 5.585910 1.356201 4.063618 3.680688 3.659290 32 H 8.025314 6.927671 6.686764 4.764221 3.122740 33 H 6.785084 3.404650 4.804657 4.206858 2.134918 34 H 4.161075 4.787423 5.732194 0.972175 3.181401 35 H 2.842374 2.270593 6.225242 3.355502 4.123209 36 H 2.456182 7.211428 10.626208 6.064423 6.843637 37 H 4.434249 8.667347 11.355536 6.574594 7.217427 38 H 6.781114 10.749796 12.675702 7.977856 8.713856 39 H 7.115223 9.737468 9.805917 5.812629 7.433489 40 H 4.912357 7.368153 8.028583 3.656095 5.614863 41 H 6.573999 4.512183 2.589265 2.239647 3.708517 42 H 8.868342 4.502383 2.591687 5.980164 6.046543 43 H 7.344752 2.553842 4.505050 5.759924 5.404804 44 H 4.135812 2.329996 6.124307 3.358677 2.077349 45 H 3.526241 3.860519 6.737923 2.721042 2.040443 46 H 4.215345 4.656481 5.524656 2.599152 5.152861 47 H 3.474411 4.393260 6.614861 3.929794 5.952885 48 H 4.613711 3.486332 4.916995 3.333116 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436389 6.398723 0.000000 9 N 9.100655 11.175408 7.627123 0.000000 10 C 1.319702 1.359452 5.716834 9.863423 0.000000 11 C 2.204623 1.319010 5.631359 11.256508 2.085748 12 C 2.431240 3.600223 3.344637 9.973127 3.468412 13 C 3.306404 4.366741 2.962402 9.985074 4.271133 14 C 4.622081 5.864337 2.476476 10.042618 5.717525 15 C 5.742163 6.868061 3.183288 10.375391 6.750398 16 C 4.726287 6.417832 1.301853 8.886860 5.984807 17 C 6.033298 8.042587 2.304955 7.760772 7.351792 18 C 5.232274 7.346798 1.379421 6.863855 6.534467 19 C 8.173206 10.307398 6.484835 1.159361 9.022265 20 C 5.595433 7.824900 2.463133 5.389185 6.814852 21 C 6.471212 8.728896 3.725672 4.831384 7.652950 22 C 7.183352 9.437160 4.870683 3.508400 8.254223 23 C 7.121619 9.322982 5.081257 2.595482 8.092781 24 C 6.330750 8.476988 4.247754 3.511519 7.298127 25 C 5.517770 7.689124 2.868502 4.834466 6.619262 26 C 4.024354 4.287822 4.429087 11.333663 4.617033 27 C 4.372398 4.324788 5.201063 11.518741 4.693306 28 C 5.442098 4.869229 6.552432 12.836599 5.519276 29 C 6.135271 5.351703 7.218098 13.914609 6.206420 30 C 5.893333 5.317951 6.687391 13.771182 6.148708 31 C 4.906090 4.807187 5.354910 12.545088 5.404219 32 H 2.098215 2.150214 6.342861 9.564082 1.080494 33 H 3.232648 2.146600 6.114368 12.199554 3.145692 34 H 3.202233 4.927495 1.966935 8.146770 4.305331 35 H 5.104494 6.116481 3.317561 10.935906 6.145196 36 H 6.901392 8.940240 3.346978 7.715125 8.209273 37 H 6.826972 9.047477 4.063646 5.635277 8.037899 38 H 7.997735 10.237925 5.828310 3.487440 9.038838 39 H 6.603373 8.626155 4.888790 3.493175 7.444678 40 H 5.139318 7.188676 2.523416 5.649302 6.209861 41 H 4.155193 4.372994 4.953634 10.722319 4.479345 42 H 7.073280 6.061236 8.293275 14.918995 7.018069 43 H 6.690715 6.008199 7.443075 14.676146 6.926334 44 H 3.255771 3.979195 4.044514 10.890351 4.123806 45 H 2.502196 4.191024 2.731032 9.126938 3.740114 46 H 5.628954 6.876467 3.004066 9.653217 6.615565 47 H 6.645647 7.868865 3.484523 10.566685 7.719459 48 H 6.080902 6.860947 4.186634 11.334628 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832533 3.921638 2.558873 1.535388 0.000000 16 C 5.436219 2.965921 2.521943 1.506184 2.487804 17 C 7.210460 4.769487 4.812004 3.916855 4.687002 18 C 6.649012 4.352014 4.261482 3.669977 4.361558 19 C 10.301127 8.900602 8.905047 8.914999 9.277663 20 C 7.345712 5.317528 5.269165 4.933198 5.495957 21 C 8.312698 6.334478 6.497550 6.138749 6.788600 22 C 9.181242 7.409096 7.562013 7.335803 7.902924 23 C 9.185238 7.609006 7.601136 7.532383 7.942869 24 C 8.317241 6.786421 6.583916 6.592427 6.877383 25 C 7.354819 5.599125 5.334699 5.232526 5.566726 26 C 3.216467 2.511381 1.526214 2.538026 3.006608 27 C 3.576542 3.563399 2.531939 3.630149 3.686230 28 C 4.216919 4.698324 3.806014 4.781101 4.692893 29 C 4.543108 5.059325 4.349490 5.134535 5.135799 30 C 4.259469 4.380693 3.848675 4.428379 4.669335 31 C 3.604036 3.107280 2.563102 3.124892 3.632414 32 H 3.128629 4.454070 5.201109 6.624741 7.603788 33 H 1.080631 2.860859 3.519085 4.817730 5.829456 34 H 4.300698 2.633961 1.925157 2.514949 3.107313 35 H 4.893978 2.756402 2.167180 1.092588 2.155763 36 H 8.136147 5.727758 5.871013 4.953767 5.687186 37 H 8.550354 6.477465 6.781758 6.302594 7.069205 38 H 10.009034 8.260516 8.517902 8.265964 8.884865 39 H 8.570486 7.253264 6.931580 7.069095 7.214382 40 H 6.821149 5.133819 4.631687 4.609490 4.785491 41 H 3.857956 3.799344 2.721948 3.871902 3.835829 42 H 5.366763 6.103511 5.432286 6.186891 6.105130 43 H 4.927935 5.063784 4.697642 5.102190 5.382959 44 H 2.751292 1.090912 2.188850 2.817116 4.234470 45 H 3.312672 1.090596 2.180958 2.755735 4.191775 46 H 5.994959 4.213037 2.775188 2.167291 1.091779 47 H 6.796048 4.718854 3.511429 2.173522 1.092624 48 H 5.799537 4.243881 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615144 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412455 3.775678 2.454075 2.420639 23 C 6.317488 5.203862 4.268398 1.436123 2.793710 24 C 5.537282 4.937724 3.764165 2.455449 2.420117 25 C 4.154424 3.755275 2.486269 3.722422 1.399143 26 C 3.866664 6.242888 5.754611 10.281924 6.760437 27 C 4.885347 7.247014 6.567744 10.532129 7.383046 28 C 6.141401 8.539979 7.921680 11.870659 8.765019 29 C 6.585694 8.989287 8.557560 12.909182 9.551820 30 C 5.872033 8.206547 7.956219 12.714920 9.086098 31 C 4.524481 6.840040 6.597475 11.468005 7.751223 32 H 6.774318 7.957658 7.052844 8.817763 7.121563 33 H 5.701592 7.617255 7.188101 11.214165 8.035751 34 H 2.487023 4.230355 3.210626 7.090601 3.800890 35 H 2.119610 4.263433 4.327904 9.794814 5.699087 36 H 3.490988 1.079658 2.207287 6.609307 2.937698 37 H 4.822165 2.755155 2.728328 4.586173 2.159835 38 H 6.860845 5.079869 4.649978 2.672742 3.404138 39 H 6.179308 5.874424 4.633319 2.675160 3.403462 40 H 3.774506 4.019700 2.683993 4.596739 2.149218 41 H 4.908747 7.154322 6.300318 9.778805 6.929020 42 H 7.651473 10.057414 9.635883 13.929372 10.624353 43 H 6.513395 8.760470 8.651379 13.601938 9.856087 44 H 3.364957 5.100241 4.956959 9.801718 6.065841 45 H 2.568503 3.917427 3.500301 8.041158 4.420139 46 H 2.772273 4.813591 4.207725 8.592631 5.106697 47 H 2.698930 4.504255 4.415915 9.460094 5.607686 48 H 3.440136 5.718216 5.414470 10.252818 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013339 9.053795 9.017375 7.926552 6.721305 27 C 8.694435 9.601435 9.366915 8.164320 7.084948 28 C 10.077663 10.985422 10.729314 9.507193 8.451347 29 C 10.826236 11.833645 11.705045 10.538845 9.401723 30 C 10.295042 11.402329 11.435760 10.363481 9.137733 31 C 8.936950 10.068066 10.160360 9.137816 7.880385 32 H 7.866724 8.298191 8.033218 7.295563 6.810011 33 H 9.035096 9.989342 10.047217 9.157422 8.112813 34 H 5.114268 5.997738 5.838528 4.730260 3.554166 35 H 6.792630 8.061670 8.388934 7.537087 6.164094 36 H 2.942399 4.260642 5.270333 5.276468 4.277081 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259330 9.051465 8.684879 7.429737 6.452033 42 H 11.904659 12.901154 12.745064 11.559503 10.443924 43 H 11.017391 12.176831 12.294166 11.268705 10.010346 44 H 7.000572 8.154993 8.480589 7.728947 6.503482 45 H 5.335900 6.428317 6.731703 6.032313 4.856101 46 H 6.466307 7.451896 7.321332 6.158949 4.928241 47 H 6.815227 7.969924 8.110024 7.133850 5.818992 48 H 7.846046 8.947728 8.940581 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593567 5.534361 6.330488 7.105617 7.152855 33 H 3.019783 3.469970 3.845141 3.858324 3.447581 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754178 4.036326 4.995205 5.050250 4.094281 36 H 7.295974 8.321792 9.609462 10.027795 9.200217 37 H 8.305076 9.126363 10.494376 11.127891 10.472527 38 H 10.023837 10.615971 12.000499 12.818270 12.341285 39 H 8.158836 8.213211 9.504279 10.629234 10.594858 40 H 5.918589 6.168097 7.513226 8.512957 8.339935 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975959 4.909027 4.966075 4.040700 45 H 3.460738 4.470273 5.690245 6.117328 5.424887 46 H 3.333216 3.681699 4.778958 5.486068 5.257818 47 H 4.013776 4.746854 5.674718 6.000385 5.437281 48 H 2.671089 3.207118 3.963387 4.282210 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445917 0.000000 33 H 2.996487 4.159736 0.000000 34 H 4.437078 4.940141 4.869725 0.000000 35 H 2.818410 7.125875 4.747585 3.513630 0.000000 36 H 7.836496 8.765772 8.550643 5.269031 5.208830 37 H 9.093240 8.317953 9.210072 5.642275 6.802841 38 H 10.992918 9.038554 10.823491 7.017098 8.929198 39 H 9.444459 7.353216 9.433104 5.014680 8.076474 40 H 7.139830 6.469256 7.535013 2.781735 5.624271 41 H 3.366510 5.177404 4.032949 3.162783 4.519466 42 H 3.386875 7.870655 4.620468 6.928485 6.058367 43 H 2.134826 7.948884 3.989409 6.558163 4.566267 44 H 2.807691 5.157418 2.724681 3.622857 2.577270 45 H 4.108364 4.585924 3.808684 2.526588 3.065615 46 H 4.264088 7.361914 6.146345 2.675820 3.060784 47 H 4.441078 8.569703 6.762605 3.924969 2.517529 48 H 3.087268 7.838010 5.632247 3.766531 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286958 4.955021 4.298850 0.000000 40 H 4.741854 4.295192 4.955271 2.475047 0.000000 41 H 8.230033 8.803064 10.088274 7.376089 5.490744 42 H 11.091922 12.211043 13.890090 11.609648 9.535632 43 H 9.704484 11.110621 13.083691 11.552922 9.254521 44 H 5.990888 6.998232 8.950594 8.256174 6.085161 45 H 4.823648 5.433676 7.239515 6.611008 4.565604 46 H 5.825018 6.905022 8.480406 6.379168 4.037530 47 H 5.396758 7.009149 8.906355 7.543289 5.144471 48 H 6.716257 8.127397 9.939379 8.087555 5.699671 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962423 4.521261 0.000000 45 H 4.539023 7.172131 6.078911 1.773605 0.000000 46 H 3.520147 6.447661 6.092941 4.761683 4.400300 47 H 4.914610 6.921822 6.018957 4.921170 4.846925 48 H 3.562722 5.185054 4.589831 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988108469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563608978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000023 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3080 1616. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2845 1742. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 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 -0.000000012 0.000000103 0.000000049 2 9 0.000000138 0.000000919 0.000000611 3 9 -0.000000138 0.000000867 0.000000044 4 8 -0.000000149 0.000000089 -0.000000036 5 7 0.000000366 -0.000000062 0.000000604 6 7 0.000000395 -0.000000288 0.000000512 7 7 0.000000585 -0.000000199 0.000000737 8 7 -0.000000207 -0.000000033 -0.000000291 9 7 -0.000000153 -0.000001833 -0.000001048 10 6 0.000000347 -0.000000397 0.000000453 11 6 0.000000334 0.000000203 0.000000587 12 6 0.000000225 0.000000048 0.000000372 13 6 0.000000018 0.000000322 0.000000198 14 6 -0.000000074 0.000000458 0.000000083 15 6 -0.000000354 0.000000639 -0.000000194 16 6 0.000000125 0.000000246 -0.000000131 17 6 -0.000000070 -0.000000148 0.000000018 18 6 -0.000000051 -0.000000397 -0.000000333 19 6 -0.000000187 -0.000001694 -0.000000986 20 6 -0.000000139 -0.000000645 -0.000000317 21 6 -0.000000024 -0.000000922 -0.000000423 22 6 -0.000000151 -0.000001197 -0.000000587 23 6 -0.000000111 -0.000001236 -0.000000828 24 6 -0.000000211 -0.000000983 -0.000000936 25 6 -0.000000063 -0.000000786 -0.000000593 26 6 -0.000000020 0.000000635 0.000000207 27 6 -0.000000099 0.000000674 0.000000163 28 6 -0.000000117 0.000000927 0.000000303 29 6 -0.000000059 0.000001143 0.000000407 30 6 0.000000016 0.000001163 0.000000610 31 6 0.000000186 0.000000821 0.000000480 32 1 0.000000443 -0.000000639 0.000000485 33 1 0.000000393 0.000000354 0.000000802 34 1 -0.000000090 -0.000000016 -0.000000155 35 1 0.000000008 0.000000588 0.000000294 36 1 -0.000000017 -0.000000321 -0.000000109 37 1 0.000000059 -0.000000919 -0.000000274 38 1 0.000000002 -0.000001457 -0.000000576 39 1 -0.000000288 -0.000001057 -0.000000926 40 1 -0.000000224 -0.000000511 -0.000000624 41 1 -0.000000160 0.000000466 -0.000000072 42 1 -0.000000042 0.000001358 0.000000501 43 1 0.000000106 0.000001338 0.000000744 44 1 0.000000289 0.000000276 0.000000642 45 1 0.000000225 -0.000000059 0.000000371 46 1 -0.000000367 0.000000505 -0.000000385 47 1 -0.000000348 0.000000771 -0.000000291 48 1 -0.000000336 0.000000886 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000214 RMS 0.000000042 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 123 124 125 126 128 129 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 DE= -1.22D-10 DEPred=-2.59D-10 R= 4.70D-01 Trust test= 4.70D-01 RLast= 1.32D-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 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00098 0.00175 0.00278 0.00360 0.00371 Eigenvalues --- 0.00593 0.00699 0.00784 0.00962 0.01272 Eigenvalues --- 0.01432 0.01509 0.01635 0.01776 0.01826 Eigenvalues --- 0.01907 0.01942 0.01990 0.02031 0.02124 Eigenvalues --- 0.02142 0.02152 0.02192 0.02249 0.02271 Eigenvalues --- 0.02348 0.02374 0.02536 0.02545 0.02757 Eigenvalues --- 0.02898 0.03162 0.03345 0.04025 0.04253 Eigenvalues --- 0.04344 0.04494 0.04829 0.05113 0.05345 Eigenvalues --- 0.05513 0.05527 0.05576 0.06439 0.06861 Eigenvalues --- 0.07737 0.07919 0.08013 0.08607 0.10600 Eigenvalues --- 0.11354 0.12405 0.12797 0.13299 0.14366 Eigenvalues --- 0.14632 0.14869 0.15118 0.15215 0.15523 Eigenvalues --- 0.15631 0.15705 0.15853 0.15941 0.16337 Eigenvalues --- 0.16910 0.17680 0.18350 0.18582 0.18872 Eigenvalues --- 0.19851 0.20307 0.21022 0.21335 0.21625 Eigenvalues --- 0.22374 0.22479 0.22913 0.23225 0.23518 Eigenvalues --- 0.24338 0.24743 0.25297 0.25664 0.26790 Eigenvalues --- 0.27239 0.28563 0.29062 0.29277 0.30764 Eigenvalues --- 0.31173 0.31657 0.31977 0.32666 0.33321 Eigenvalues --- 0.33571 0.34064 0.34298 0.34608 0.34828 Eigenvalues --- 0.34978 0.35404 0.35435 0.35590 0.35618 Eigenvalues --- 0.35768 0.36018 0.36189 0.36246 0.36860 Eigenvalues --- 0.37130 0.37272 0.38106 0.39579 0.40607 Eigenvalues --- 0.41105 0.41346 0.42801 0.42903 0.43870 Eigenvalues --- 0.45577 0.45972 0.46241 0.46533 0.47046 Eigenvalues --- 0.47421 0.48028 0.48327 0.49795 0.50136 Eigenvalues --- 0.50773 0.53001 0.54211 0.55067 0.58855 Eigenvalues --- 0.62010 0.64086 1.25922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 198 197 196 195 194 RFO step: Lambda=-1.14250812D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.55599 0.03366 -0.02517 0.43731 -0.00179 Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.704116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925156 6.666751 2 9 0 -2.032086 10.800171 2.837380 3 9 0 2.387626 9.510108 -0.021471 4 8 0 1.075912 8.398693 4.442610 5 7 0 1.120335 11.153816 5.092952 6 7 0 2.125789 10.890936 5.957520 7 7 0 2.739751 12.499679 4.489655 8 7 0 -0.505160 7.357812 6.483474 9 7 0 3.779328 4.284800 11.994621 10 6 0 3.068378 11.722547 5.555572 11 6 0 1.508227 12.107761 4.225954 12 6 0 -0.107254 10.392683 5.135208 13 6 0 -0.066058 9.168022 4.179966 14 6 0 -1.360499 8.308938 4.362935 15 6 0 -1.357685 7.090950 3.428101 16 6 0 -1.491116 7.853089 5.792526 17 6 0 -2.205369 7.240699 8.035374 18 6 0 -0.886391 7.012512 7.763409 19 6 0 2.993020 4.750027 11.280898 20 6 0 0.113069 6.438023 8.683202 21 6 0 -0.104049 6.415732 10.065684 22 6 0 0.834615 5.860847 10.920552 23 6 0 2.016612 5.324475 10.398238 24 6 0 2.249165 5.351265 9.019389 25 6 0 1.301633 5.904956 8.172559 26 6 0 0.048613 9.657475 2.738919 27 6 0 1.174545 9.344547 1.979861 28 6 0 1.292218 9.826350 0.686051 29 6 0 0.322369 10.622758 0.099410 30 6 0 -0.806473 10.941934 0.845701 31 6 0 -0.921982 10.458234 2.137359 32 1 0 4.026184 11.775195 6.052868 33 1 0 0.868681 12.478502 3.437732 34 1 0 0.945598 7.984823 5.312583 35 1 0 -2.220458 8.939517 4.125049 36 1 0 -2.753222 7.027903 8.941044 37 1 0 -1.004658 6.851738 10.484427 38 1 0 0.662259 5.848810 11.990675 39 1 0 3.167292 4.937680 8.618026 40 1 0 1.476151 5.923281 7.103269 41 1 0 1.956069 8.733242 2.410510 42 1 0 0.450897 10.982972 -0.913997 43 1 0 -1.596982 11.561117 0.438682 44 1 0 -0.943540 11.046110 4.882725 45 1 0 -0.223658 10.055667 6.165873 46 1 0 -0.469851 6.482165 3.610075 47 1 0 -2.246593 6.478274 3.596314 48 1 0 -1.352106 7.411017 2.383747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883087 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657314 4.243055 4.783707 0.000000 5 N 5.457445 3.892355 5.519522 2.831187 0.000000 6 N 5.954404 5.199177 6.141952 3.099753 1.351859 7 N 7.647156 5.328111 5.423263 4.425908 2.190393 8 N 2.553919 5.241693 7.437399 2.783586 4.357228 9 N 9.351045 12.652180 13.176765 9.014735 10.093892 10 C 7.234695 5.852699 6.038354 4.031949 2.081429 11 C 6.608504 4.021412 5.055864 3.740457 1.346163 12 C 4.090960 3.025069 5.796094 2.419828 1.445021 13 C 4.033553 2.886471 4.877464 1.401765 2.486855 14 C 2.846977 2.997430 5.891881 2.439366 3.844580 15 C 3.720800 3.816030 5.637306 2.943096 5.041745 16 C 1.735412 4.208423 7.182821 2.951202 4.266601 17 C 1.718989 6.302302 9.547700 5.001571 5.918669 18 C 2.540568 6.318603 8.806903 4.098761 5.320591 19 C 8.194541 11.539018 12.278779 7.984375 9.099788 20 C 3.987159 7.602872 9.506979 4.770106 6.011920 21 C 4.706510 8.671160 10.841324 6.078109 6.976864 22 C 6.080501 9.897099 11.638592 6.961510 7.877695 23 C 6.763047 10.175548 11.235102 6.767957 7.932881 24 C 6.292302 9.286384 9.952502 5.622299 7.096532 25 C 4.975339 7.971257 9.017684 4.492459 6.088299 26 C 5.258604 2.375870 3.621111 2.354239 2.988159 27 C 6.427492 3.624454 2.346125 2.639982 3.601073 28 C 7.596575 4.077689 1.341832 4.024516 4.605701 29 C 7.833833 3.615441 2.349018 4.937376 5.084705 30 C 6.909910 2.342864 3.606159 4.790533 4.668685 31 C 5.585912 1.356201 4.063619 3.680689 3.659292 32 H 8.025310 6.927675 6.686784 4.764221 3.122741 33 H 6.785090 3.404654 4.804648 4.206847 2.134918 34 H 4.161075 4.787423 5.732196 0.972174 3.181397 35 H 2.842373 2.270596 6.225242 3.355502 4.123209 36 H 2.456182 7.211432 10.626209 6.064424 6.843640 37 H 4.434248 8.667356 11.355546 6.574602 7.217443 38 H 6.781113 10.749804 12.675711 7.977863 8.713869 39 H 7.115222 9.737463 9.805910 5.812622 7.433473 40 H 4.912358 7.368147 8.028576 3.656085 5.614844 41 H 6.573999 4.512183 2.589265 2.239650 3.708520 42 H 8.868343 4.502383 2.591688 5.980166 6.046550 43 H 7.344754 2.553842 4.505050 5.759925 5.404807 44 H 4.135820 2.329991 6.124305 3.358676 2.077348 45 H 3.526240 3.860514 6.737927 2.721044 2.040443 46 H 4.215346 4.656480 5.524648 2.599150 5.152857 47 H 3.474405 4.393266 6.614860 3.929792 5.952883 48 H 4.613706 3.486334 4.916996 3.333121 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436382 6.398716 0.000000 9 N 9.100649 11.175396 7.627121 0.000000 10 C 1.319702 1.359452 5.716826 9.863412 0.000000 11 C 2.204624 1.319010 5.631354 11.256500 2.085748 12 C 2.431242 3.600223 3.344636 9.973129 3.468413 13 C 3.306407 4.366739 2.962402 9.985073 4.271133 14 C 4.622080 5.864335 2.476476 10.042617 5.717523 15 C 5.742164 6.868058 3.183288 10.375387 6.750397 16 C 4.726282 6.417828 1.301852 8.886859 5.984802 17 C 6.033294 8.042587 2.304955 7.760772 7.351789 18 C 5.232269 7.346793 1.379421 6.863855 6.534461 19 C 8.173200 10.307388 6.484834 1.159361 9.022255 20 C 5.595428 7.824894 2.463132 5.389186 6.814846 21 C 6.471217 8.728901 3.725672 4.831385 7.652954 22 C 7.183356 9.437164 4.870684 3.508402 8.254226 23 C 7.121614 9.322974 5.081257 2.595482 8.092772 24 C 6.330736 8.476969 4.247752 3.511517 7.298108 25 C 5.517756 7.689106 2.868501 4.834464 6.619244 26 C 4.024361 4.287823 4.429087 11.333662 4.617038 27 C 4.372409 4.324788 5.201064 11.518739 4.693314 28 C 5.442111 4.869234 6.552432 12.836598 5.519288 29 C 6.135283 5.351712 7.218099 13.914608 6.206433 30 C 5.893340 5.317958 6.687392 13.771181 6.148717 31 C 4.906095 4.807191 5.354911 12.545087 5.404224 32 H 2.098215 2.150214 6.342853 9.564068 1.080494 33 H 3.232649 2.146600 6.114364 12.199548 3.145692 34 H 3.202232 4.927487 1.966934 8.146768 4.305326 35 H 5.104493 6.116482 3.317561 10.935904 6.145196 36 H 6.901390 8.940243 3.346979 7.715126 8.209271 37 H 6.826984 9.047493 4.063648 5.635280 8.037912 38 H 7.997744 10.237936 5.828311 3.487444 9.038847 39 H 6.603353 8.626127 4.888788 3.493170 7.444651 40 H 5.139296 7.188649 2.523414 5.649298 6.209834 41 H 4.155205 4.372991 4.953635 10.722318 4.479352 42 H 7.073293 6.061246 8.293275 14.918994 7.018084 43 H 6.690721 6.008206 7.443075 14.676145 6.926342 44 H 3.255771 3.979195 4.044517 10.890356 4.123806 45 H 2.502197 4.191026 2.731032 9.126944 3.740115 46 H 5.628953 6.876458 3.004069 9.653215 6.615560 47 H 6.645645 7.868863 3.484519 10.566675 7.719457 48 H 6.080909 6.860949 4.186635 11.334626 6.941934 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553698 0.000000 14 C 4.762291 2.551279 1.564315 0.000000 15 C 5.832531 3.921636 2.558873 1.535388 0.000000 16 C 5.436216 2.965920 2.521942 1.506184 2.487803 17 C 7.210462 4.769491 4.812006 3.916855 4.686999 18 C 6.649011 4.352017 4.261483 3.669976 4.361556 19 C 10.301121 8.900605 8.905048 8.914998 9.277660 20 C 7.345710 5.317531 5.269167 4.933197 5.495955 21 C 8.312706 6.334488 6.497556 6.138750 6.788596 22 C 9.181249 7.409106 7.562018 7.335804 7.902921 23 C 9.185233 7.609009 7.601137 7.532383 7.942867 24 C 8.317226 6.786418 6.583913 6.592425 6.877382 25 C 7.354805 5.599121 5.334696 5.232524 5.566726 26 C 3.216466 2.511380 1.526214 2.538026 3.006608 27 C 3.576539 3.563400 2.531940 3.630148 3.686229 28 C 4.216920 4.698325 3.806015 4.781101 4.692892 29 C 4.543112 5.059325 4.349490 5.134535 5.135798 30 C 4.259472 4.380692 3.848675 4.428380 4.669336 31 C 3.604038 3.107278 2.563102 3.124893 3.632416 32 H 3.128629 4.454071 5.201111 6.624739 7.603788 33 H 1.080630 2.860859 3.519080 4.817728 5.829452 34 H 4.300690 2.633961 1.925157 2.514948 3.107312 35 H 4.893980 2.756400 2.167180 1.092588 2.155763 36 H 8.136152 5.727763 5.871016 4.953767 5.687182 37 H 8.550371 6.477481 6.781768 6.302597 7.069200 38 H 10.009047 8.260530 8.517910 8.265966 8.884861 39 H 8.570464 7.253256 6.931574 7.069092 7.214382 40 H 6.821126 5.133808 4.631679 4.609487 4.785492 41 H 3.857950 3.799346 2.721949 3.871901 3.835828 42 H 5.366768 6.103512 5.432287 6.186891 6.105130 43 H 4.927939 5.063782 4.697642 5.102191 5.382962 44 H 2.751293 1.090912 2.188849 2.817118 4.234471 45 H 3.312673 1.090596 2.180958 2.755732 4.191773 46 H 5.994950 4.213034 2.775185 2.167291 1.091779 47 H 6.796046 4.718852 3.511428 2.173522 1.092623 48 H 5.799538 4.243882 2.822657 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736840 6.615143 5.704506 0.000000 20 C 3.596086 2.537543 1.474780 4.229831 0.000000 21 C 4.716973 3.036162 2.503732 3.720639 1.399606 22 C 5.972831 4.412454 3.775678 2.454075 2.420640 23 C 6.317487 5.203861 4.268398 1.436123 2.793710 24 C 5.537280 4.937724 3.764165 2.455449 2.420117 25 C 4.154423 3.755275 2.486269 3.722422 1.399142 26 C 3.866664 6.242890 5.754612 10.281925 6.760438 27 C 4.885347 7.247016 6.567745 10.532130 7.383048 28 C 6.141400 8.539980 7.921681 11.870660 8.765020 29 C 6.585694 8.989288 8.557561 12.909183 9.551821 30 C 5.872034 8.206549 7.956220 12.714921 9.086099 31 C 4.524482 6.840043 6.597477 11.468006 7.751224 32 H 6.774312 7.957653 7.052836 8.817751 7.121554 33 H 5.701591 7.617261 7.188101 11.214160 8.035750 34 H 2.487021 4.230355 3.210626 7.090601 3.800890 35 H 2.119610 4.263432 4.327904 9.794813 5.699086 36 H 3.490989 1.079659 2.207288 6.609307 2.937698 37 H 4.822166 2.755152 2.728328 4.586173 2.159835 38 H 6.860846 5.079867 4.649978 2.672743 3.404139 39 H 6.179306 5.874424 4.633318 2.675159 3.403461 40 H 3.774504 4.019701 2.683992 4.596738 2.149218 41 H 4.908746 7.154323 6.300319 9.778806 6.929022 42 H 7.651472 10.057415 9.635884 13.929374 10.624355 43 H 6.513396 8.760472 8.651380 13.601938 9.856088 44 H 3.364961 5.100251 4.956967 9.801723 6.065848 45 H 2.568500 3.917430 3.500304 8.041164 4.420145 46 H 2.772275 4.813592 4.207727 8.592631 5.106698 47 H 2.698927 4.504247 4.415908 9.460085 5.607678 48 H 3.440135 5.718213 5.414468 10.252818 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013345 9.053801 9.017377 7.926549 6.721302 27 C 8.694441 9.601442 9.366917 8.164317 7.084945 28 C 10.077668 10.985428 10.729315 9.507190 8.451344 29 C 10.826242 11.833651 11.705047 10.538843 9.401720 30 C 10.295048 11.402335 11.435761 10.363479 9.137730 31 C 8.936955 10.068072 10.160361 9.137814 7.880383 32 H 7.866726 8.298191 8.033207 7.295542 6.809992 33 H 9.035106 9.989350 10.047213 9.157409 8.112801 34 H 5.114272 5.997742 5.838528 4.730257 3.554162 35 H 6.792631 8.061671 8.388933 7.537085 6.164091 36 H 2.942395 4.260640 5.270333 5.276469 4.277082 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148073 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259336 9.051471 8.684881 7.429735 6.452030 42 H 11.904665 12.901161 12.745066 11.559500 10.443921 43 H 11.017396 12.176837 12.294167 11.268702 10.010344 44 H 7.000587 8.155007 8.480595 7.728947 6.503482 45 H 5.335913 6.428330 6.731709 6.032314 4.856100 46 H 6.466307 7.451896 7.321333 6.158950 4.928244 47 H 6.815215 7.969914 8.110015 7.133844 5.818987 48 H 7.846044 8.947727 8.940581 7.825821 6.543767 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593574 5.534373 6.330504 7.105633 7.152866 33 H 3.019776 3.469959 3.845132 3.858321 3.447580 34 H 3.197826 3.606703 4.991610 5.875737 5.636248 35 H 2.754179 4.036326 4.995205 5.050251 4.094282 36 H 7.295977 8.321795 9.609464 10.027797 9.200220 37 H 8.305085 9.126372 10.494386 11.127900 10.472537 38 H 10.023846 10.615979 12.000508 12.818279 12.341294 39 H 8.158830 8.213206 9.504274 10.629229 10.594853 40 H 5.918582 6.168090 7.513219 8.512950 8.339928 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083492 44 H 2.740180 3.975956 4.909023 4.966071 4.040694 45 H 3.460738 4.470276 5.690248 6.117329 5.424885 46 H 3.333213 3.681694 4.778951 5.486063 5.257815 47 H 4.013778 4.746855 5.674718 6.000387 5.437286 48 H 2.671092 3.207122 3.963390 4.282212 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445924 0.000000 33 H 2.996486 4.159735 0.000000 34 H 4.437078 4.940138 4.869716 0.000000 35 H 2.818412 7.125875 4.747588 3.513628 0.000000 36 H 7.836499 8.765768 8.550652 5.269031 5.208830 37 H 9.093249 8.317964 9.210091 5.642282 6.802844 38 H 10.992926 9.038562 10.823505 7.017104 8.929199 39 H 9.444454 7.353186 9.433082 5.014674 8.076471 40 H 7.139824 6.469228 7.534991 2.781725 5.624268 41 H 3.366509 5.177415 4.032936 3.162785 4.519465 42 H 3.386875 7.870673 4.620465 6.928486 6.058368 43 H 2.134826 7.948894 3.989410 6.558163 4.566269 44 H 2.807686 5.157417 2.724683 3.622858 2.577271 45 H 4.108362 4.585925 3.808686 2.526591 3.065610 46 H 4.264086 7.361911 6.146334 2.675819 3.060784 47 H 4.441083 8.569700 6.762604 3.924965 2.517531 48 H 3.087271 7.838017 5.632245 3.766534 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338919 0.000000 38 H 4.728215 2.460337 0.000000 39 H 6.286959 4.955021 4.298850 0.000000 40 H 4.741857 4.295192 4.955270 2.475046 0.000000 41 H 8.230035 8.803073 10.088283 7.376083 5.490736 42 H 11.091924 12.211052 13.890099 11.609643 9.535626 43 H 9.704487 11.110630 13.083699 11.552917 9.254516 44 H 5.990900 6.998254 8.950613 8.256169 6.085154 45 H 4.823652 5.433694 7.239531 6.611005 4.565597 46 H 5.825019 6.905022 8.480405 6.379170 4.037534 47 H 5.396749 7.009135 8.906342 7.543286 5.144470 48 H 6.716253 8.127394 9.939377 8.087557 5.699674 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457459 5.962418 4.521255 0.000000 45 H 4.539028 7.172132 6.078908 1.773605 0.000000 46 H 3.520141 6.447655 6.092939 4.761682 4.400299 47 H 4.914609 6.921825 6.018964 4.921171 4.846921 48 H 3.562726 5.185055 4.589834 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988229949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563730478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3672 3671. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000207 0.000000087 0.000000085 2 9 0.000000029 0.000000968 0.000000650 3 9 -0.000000452 0.000001052 0.000000267 4 8 -0.000000200 0.000000287 -0.000000468 5 7 0.000000864 -0.000000205 0.000001043 6 7 -0.000000025 -0.000000296 -0.000000028 7 7 0.000000481 0.000000018 0.000000844 8 7 0.000000115 -0.000000252 -0.000000252 9 7 -0.000000580 -0.000001506 -0.000001192 10 6 0.000000112 -0.000000483 0.000000521 11 6 0.000000445 0.000000038 0.000000597 12 6 0.000000473 0.000000727 0.000000585 13 6 0.000000395 0.000000092 0.000000203 14 6 -0.000000104 0.000000313 0.000000075 15 6 -0.000000298 0.000000699 -0.000000350 16 6 -0.000000558 0.000000304 -0.000000222 17 6 -0.000000256 -0.000000138 0.000000031 18 6 -0.000000494 -0.000000356 -0.000000082 19 6 0.000000273 -0.000002103 -0.000001004 20 6 -0.000000127 -0.000000710 -0.000000092 21 6 0.000000161 -0.000001058 0.000000090 22 6 -0.000000220 -0.000000933 -0.000000959 23 6 -0.000000262 -0.000001225 -0.000000635 24 6 -0.000000199 -0.000001126 -0.000000623 25 6 0.000000091 -0.000000813 -0.000000623 26 6 0.000000310 0.000000457 0.000000213 27 6 -0.000000255 0.000000589 0.000000196 28 6 0.000000145 0.000000700 0.000000053 29 6 0.000000132 0.000001266 0.000000554 30 6 -0.000000009 0.000001155 0.000000427 31 6 -0.000000010 0.000000826 0.000000527 32 1 0.000000511 -0.000000690 0.000000457 33 1 0.000000300 0.000000418 0.000000732 34 1 -0.000000092 -0.000000077 0.000000032 35 1 -0.000000120 0.000000689 0.000000198 36 1 0.000000237 -0.000000212 -0.000000489 37 1 0.000000176 -0.000000876 -0.000000325 38 1 0.000000014 -0.000001373 -0.000000615 39 1 -0.000000198 -0.000001123 -0.000001011 40 1 -0.000000214 -0.000000527 -0.000000882 41 1 -0.000000114 0.000000440 -0.000000021 42 1 -0.000000047 0.000001344 0.000000513 43 1 0.000000048 0.000001322 0.000000723 44 1 0.000000185 0.000000234 0.000000734 45 1 0.000000276 -0.000000061 0.000000286 46 1 -0.000000348 0.000000508 -0.000000318 47 1 -0.000000486 0.000000693 -0.000000269 48 1 -0.000000310 0.000000920 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002103 RMS 0.000000593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000688 RMS 0.000000143 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= -2.09D-10 DEPred=-3.70D-12 R= 5.64D+01 Trust test= 5.64D+01 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00137 0.00188 0.00339 0.00470 0.00561 Eigenvalues --- 0.00684 0.00813 0.00927 0.01233 0.01390 Eigenvalues --- 0.01536 0.01576 0.01789 0.01819 0.01880 Eigenvalues --- 0.01968 0.02006 0.02081 0.02104 0.02116 Eigenvalues --- 0.02147 0.02177 0.02205 0.02249 0.02294 Eigenvalues --- 0.02345 0.02440 0.02571 0.02807 0.02859 Eigenvalues --- 0.03081 0.03246 0.03478 0.04245 0.04576 Eigenvalues --- 0.04695 0.04900 0.05201 0.05413 0.05487 Eigenvalues --- 0.05621 0.05742 0.06357 0.06717 0.06986 Eigenvalues --- 0.07573 0.08053 0.08330 0.08688 0.11083 Eigenvalues --- 0.11721 0.12424 0.12749 0.13570 0.14461 Eigenvalues --- 0.14668 0.14806 0.15061 0.15354 0.15499 Eigenvalues --- 0.15629 0.15717 0.15852 0.15963 0.16185 Eigenvalues --- 0.16723 0.17422 0.17708 0.18528 0.19547 Eigenvalues --- 0.19921 0.20754 0.21108 0.21379 0.22085 Eigenvalues --- 0.22165 0.22462 0.22862 0.23395 0.24011 Eigenvalues --- 0.24202 0.24571 0.25613 0.26311 0.26892 Eigenvalues --- 0.27601 0.29155 0.29405 0.30020 0.30456 Eigenvalues --- 0.31336 0.31792 0.32181 0.33095 0.33721 Eigenvalues --- 0.33885 0.34102 0.34522 0.34652 0.34706 Eigenvalues --- 0.35052 0.35438 0.35449 0.35559 0.35664 Eigenvalues --- 0.35713 0.36144 0.36193 0.36605 0.37065 Eigenvalues --- 0.37175 0.37847 0.38695 0.39749 0.40712 Eigenvalues --- 0.41859 0.42319 0.42755 0.42969 0.44319 Eigenvalues --- 0.45325 0.46222 0.46538 0.47165 0.47440 Eigenvalues --- 0.48036 0.48478 0.49005 0.49880 0.50390 Eigenvalues --- 0.51839 0.52576 0.54632 0.54868 0.57973 Eigenvalues --- 0.60742 0.65503 1.27209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 199 198 197 196 195 RFO step: Lambda=-1.12622579D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.11317 0.61736 0.02466 -0.02381 0.26863 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 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0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 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 0.000009 0.000004 NO Predicted change in Energy=-1.623385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925161 6.666752 2 9 0 -2.032090 10.800165 2.837377 3 9 0 2.387633 9.510121 -0.021466 4 8 0 1.075913 8.398694 4.442609 5 7 0 1.120331 11.153817 5.092952 6 7 0 2.125786 10.890938 5.957518 7 7 0 2.739743 12.499684 4.489654 8 7 0 -0.505160 7.357807 6.483472 9 7 0 3.779321 4.284795 11.994628 10 6 0 3.068374 11.722551 5.555569 11 6 0 1.508220 12.107764 4.225954 12 6 0 -0.107256 10.392682 5.135209 13 6 0 -0.066058 9.168021 4.179965 14 6 0 -1.360498 8.308935 4.362933 15 6 0 -1.357681 7.090947 3.428098 16 6 0 -1.491116 7.853086 5.792524 17 6 0 -2.205366 7.240706 8.035375 18 6 0 -0.886389 7.012512 7.763409 19 6 0 2.993017 4.750020 11.280899 20 6 0 0.113071 6.438021 8.683201 21 6 0 -0.104041 6.415744 10.065685 22 6 0 0.834622 5.860859 10.920553 23 6 0 2.016612 5.324470 10.398238 24 6 0 2.249158 5.351246 9.019388 25 6 0 1.301627 5.904939 8.172557 26 6 0 0.048613 9.657475 2.738919 27 6 0 1.174548 9.344552 1.979863 28 6 0 1.292222 9.826357 0.686054 29 6 0 0.322371 10.622762 0.099412 30 6 0 -0.806474 10.941933 0.845700 31 6 0 -0.921984 10.458231 2.137358 32 1 0 4.026180 11.775199 6.052863 33 1 0 0.868671 12.478505 3.437734 34 1 0 0.945599 7.984823 5.312582 35 1 0 -2.220457 8.939513 4.125046 36 1 0 -2.753218 7.027915 8.941047 37 1 0 -1.004643 6.851763 10.484429 38 1 0 0.662272 5.848833 11.990677 39 1 0 3.167279 4.937649 8.618023 40 1 0 1.476141 5.923255 7.103266 41 1 0 1.956073 8.733249 2.410513 42 1 0 0.450901 10.982977 -0.913994 43 1 0 -1.596985 11.561112 0.438679 44 1 0 -0.943545 11.046107 4.882729 45 1 0 -0.223658 10.055665 6.165874 46 1 0 -0.469848 6.482163 3.610075 47 1 0 -2.246590 6.478271 3.596310 48 1 0 -1.352099 7.411014 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883082 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657313 4.243055 4.783706 0.000000 5 N 5.457438 3.892357 5.519516 2.831188 0.000000 6 N 5.954398 5.199178 6.141943 3.099751 1.351858 7 N 7.647148 5.328112 5.423253 4.425908 2.190393 8 N 2.553919 5.241694 7.437400 2.783587 4.357231 9 N 9.351045 12.652185 13.176772 9.014741 10.093901 10 C 7.234688 5.852699 6.038342 4.031948 2.081428 11 C 6.608496 4.021412 5.055858 3.740458 1.346164 12 C 4.090953 3.025072 5.796092 2.419829 1.445020 13 C 4.033550 2.886471 4.877464 1.401765 2.486855 14 C 2.846977 2.997429 5.891883 2.439366 3.844580 15 C 3.720804 3.816029 5.637310 2.943096 5.041745 16 C 1.735411 4.208422 7.182822 2.951202 4.266601 17 C 1.718988 6.302298 9.547700 5.001570 5.918662 18 C 2.540568 6.318602 8.806903 4.098761 5.320590 19 C 8.194542 11.539021 12.278782 7.984379 9.099795 20 C 3.987160 7.602873 9.506979 4.770107 6.011922 21 C 4.706510 8.671156 10.841320 6.078105 6.976855 22 C 6.080501 9.897096 11.638588 6.961507 7.877688 23 C 6.763047 10.175551 11.235104 6.767960 7.932885 24 C 6.292303 9.286391 9.952509 5.622307 7.096547 25 C 4.975340 7.971264 9.017691 4.492468 6.088313 26 C 5.258602 2.375871 3.621111 2.354238 2.988158 27 C 6.427491 3.624454 2.346125 2.639980 3.601070 28 C 7.596575 4.077689 1.341832 4.024515 4.605697 29 C 7.833832 3.615441 2.349018 4.937374 5.084702 30 C 6.909908 2.342864 3.606159 4.790533 4.668685 31 C 5.585908 1.356201 4.063618 3.680688 3.659292 32 H 8.025304 6.927675 6.686770 4.764218 3.122740 33 H 6.785081 3.404654 4.804645 4.206850 2.134918 34 H 4.161074 4.787423 5.732195 0.972175 3.181399 35 H 2.842372 2.270594 6.225243 3.355502 4.123209 36 H 2.456182 7.211427 10.626209 6.064422 6.843631 37 H 4.434248 8.667348 11.355537 6.574594 7.217424 38 H 6.781114 10.749798 12.675704 7.977857 8.713856 39 H 7.115223 9.737474 9.805922 5.812635 7.433497 40 H 4.912358 7.368157 8.028588 3.656100 5.614868 41 H 6.573999 4.512183 2.589265 2.239648 3.708516 42 H 8.868342 4.502383 2.591688 5.980164 6.046546 43 H 7.344751 2.553842 4.505050 5.759924 5.404807 44 H 4.135809 2.329996 6.124306 3.358677 2.077349 45 H 3.526233 3.860518 6.737925 2.721043 2.040443 46 H 4.215349 4.656480 5.524655 2.599150 5.152858 47 H 3.474414 4.393262 6.614864 3.929793 5.952884 48 H 4.613711 3.486332 4.916999 3.333119 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436386 6.398719 0.000000 9 N 9.100659 11.175408 7.627124 0.000000 10 C 1.319702 1.359452 5.716829 9.863424 0.000000 11 C 2.204624 1.319010 5.631357 11.256511 2.085748 12 C 2.431240 3.600223 3.344639 9.973133 3.468412 13 C 3.306405 4.366738 2.962403 9.985078 4.271132 14 C 4.622080 5.864334 2.476476 10.042620 5.717522 15 C 5.742163 6.868058 3.183287 10.375389 6.750396 16 C 4.726282 6.417827 1.301853 8.886861 5.984801 17 C 6.033288 8.042580 2.304955 7.760771 7.351782 18 C 5.232268 7.346793 1.379421 6.863855 6.534461 19 C 8.173209 10.307398 6.484836 1.159361 9.022265 20 C 5.595430 7.824896 2.463133 5.389185 6.814848 21 C 6.471208 8.728892 3.725672 4.831383 7.652944 22 C 7.183350 9.437157 4.870683 3.508399 8.254219 23 C 7.121620 9.322981 5.081258 2.595482 8.092780 24 C 6.330754 8.476988 4.247755 3.511520 7.298128 25 C 5.517773 7.689123 2.868503 4.834466 6.619261 26 C 4.024358 4.287821 4.429088 11.333668 4.617035 27 C 4.372402 4.324783 5.201065 11.518746 4.693307 28 C 5.442103 4.869227 6.552433 12.836604 5.519279 29 C 6.135277 5.351705 7.218100 13.914614 6.206425 30 C 5.893338 5.317955 6.687393 13.771187 6.148713 31 C 4.906093 4.807189 5.354912 12.545092 5.404223 32 H 2.098215 2.150214 6.342856 9.564081 1.080494 33 H 3.232649 2.146600 6.114367 12.199557 3.145693 34 H 3.202232 4.927488 1.966935 8.146774 4.305326 35 H 5.104493 6.116481 3.317561 10.935907 6.145196 36 H 6.901382 8.940233 3.346979 7.715123 8.209262 37 H 6.826964 9.047473 4.063646 5.635276 8.037891 38 H 7.997731 10.237922 5.828310 3.487438 9.038833 39 H 6.603381 8.626158 4.888791 3.493176 7.444683 40 H 5.139323 7.188677 2.523417 5.649302 6.209863 41 H 4.155197 4.372985 4.953636 10.722324 4.479343 42 H 7.073287 6.061239 8.293276 14.919000 7.018076 43 H 6.690720 6.008205 7.443076 14.676151 6.926341 44 H 3.255771 3.979197 4.044517 10.890358 4.123807 45 H 2.502195 4.191025 2.731035 9.126946 3.740114 46 H 5.628952 6.876460 3.004066 9.653216 6.615560 47 H 6.645645 7.868862 3.484518 10.566678 7.719456 48 H 6.080905 6.860947 4.186634 11.334628 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832530 3.921637 2.558873 1.535388 0.000000 16 C 5.436215 2.965919 2.521942 1.506184 2.487804 17 C 7.210455 4.769484 4.812003 3.916854 4.687003 18 C 6.649010 4.352015 4.261482 3.669977 4.361558 19 C 10.301129 8.900608 8.905051 8.915000 9.277661 20 C 7.345711 5.317531 5.269167 4.933198 5.495956 21 C 8.312697 6.334480 6.497551 6.138749 6.788599 22 C 9.181242 7.409099 7.562015 7.335803 7.902923 23 C 9.185239 7.609011 7.601139 7.532384 7.942867 24 C 8.317243 6.786428 6.583920 6.592428 6.877380 25 C 7.354820 5.599131 5.334703 5.232527 5.566724 26 C 3.216465 2.511381 1.526214 2.538026 3.006609 27 C 3.576536 3.563399 2.531940 3.630149 3.686231 28 C 4.216915 4.698324 3.806015 4.781102 4.692895 29 C 4.543107 5.059325 4.349490 5.134536 5.135800 30 C 4.259471 4.380693 3.848675 4.428380 4.669336 31 C 3.604037 3.107280 2.563102 3.124892 3.632415 32 H 3.128629 4.454070 5.201109 6.624738 7.603786 33 H 1.080631 2.860859 3.519080 4.817728 5.829452 34 H 4.300692 2.633961 1.925157 2.514949 3.107312 35 H 4.893979 2.756401 2.167180 1.092588 2.155763 36 H 8.136142 5.727754 5.871012 4.953767 5.687187 37 H 8.550352 6.477465 6.781759 6.302594 7.069204 38 H 10.009034 8.260519 8.517904 8.265965 8.884864 39 H 8.570490 7.253272 6.931585 7.069096 7.214379 40 H 6.821151 5.133826 4.631692 4.609491 4.785489 41 H 3.857946 3.799344 2.721948 3.871903 3.835831 42 H 5.366763 6.103511 5.432287 6.186892 6.105132 43 H 4.927939 5.063784 4.697642 5.102191 5.382961 44 H 2.751294 1.090912 2.188850 2.817117 4.234471 45 H 3.312673 1.090596 2.180959 2.755734 4.191774 46 H 5.994952 4.213035 2.775186 2.167291 1.091779 47 H 6.796046 4.718853 3.511429 2.173522 1.092623 48 H 5.799536 4.243882 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036163 2.503733 3.720638 1.399606 22 C 5.972831 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937724 3.764166 2.455449 2.420118 25 C 4.154425 3.755275 2.486269 3.722422 1.399143 26 C 3.866664 6.242888 5.754612 10.281928 6.760439 27 C 4.885348 7.247015 6.567745 10.532133 7.383048 28 C 6.141401 8.539979 7.921681 11.870663 8.765021 29 C 6.585694 8.989287 8.557561 12.909186 9.551822 30 C 5.872033 8.206547 7.956219 12.714924 9.086100 31 C 4.524481 6.840040 6.597476 11.468009 7.751225 32 H 6.774311 7.957647 7.052836 8.817762 7.121556 33 H 5.701590 7.617254 7.188100 11.214168 8.035752 34 H 2.487022 4.230354 3.210627 7.090605 3.800891 35 H 2.119610 4.263432 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207287 6.609306 2.937698 37 H 4.822164 2.755154 2.728328 4.586172 2.159835 38 H 6.860845 5.079868 4.649978 2.672742 3.404138 39 H 6.179309 5.874424 4.633319 2.675160 3.403462 40 H 3.774507 4.019701 2.683993 4.596739 2.149219 41 H 4.908747 7.154323 6.300319 9.778809 6.929022 42 H 7.651473 10.057414 9.635884 13.929377 10.624355 43 H 6.513395 8.760470 8.651380 13.601942 9.856089 44 H 3.364958 5.100240 4.956962 9.801725 6.065845 45 H 2.568500 3.917422 3.500301 8.041165 4.420143 46 H 2.772274 4.813595 4.207726 8.592630 5.106697 47 H 2.698929 4.504255 4.415912 9.460087 5.607681 48 H 3.440135 5.718216 5.414469 10.252818 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013341 9.053797 9.017379 7.926556 6.721309 27 C 8.694437 9.601438 9.366919 8.164324 7.084952 28 C 10.077664 10.985424 10.729317 9.507197 8.451351 29 C 10.826238 11.833647 11.705049 10.538850 9.401726 30 C 10.295044 11.402332 11.435763 10.363485 9.137736 31 C 8.936951 10.068068 10.160363 9.137820 7.880389 32 H 7.866716 8.298184 8.033215 7.295563 6.810010 33 H 9.035097 9.989343 10.047218 9.157424 8.112815 34 H 5.114269 5.997739 5.838531 4.730264 3.554170 35 H 6.792630 8.061671 8.388935 7.537088 6.164094 36 H 2.942398 4.260641 5.270332 5.276468 4.277081 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259332 9.051467 8.684883 7.429742 6.452037 42 H 11.904661 12.901157 12.745068 11.559507 10.443927 43 H 11.017393 12.176833 12.294169 11.268709 10.010350 44 H 7.000576 8.154998 8.480595 7.728954 6.503489 45 H 5.335903 6.428322 6.731710 6.032322 4.856109 46 H 6.466307 7.451896 7.321331 6.158947 4.928240 47 H 6.815222 7.969919 8.110017 7.133842 5.818985 48 H 7.846045 8.947728 8.940581 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593570 5.534364 6.330494 7.105624 7.152861 33 H 3.019776 3.469959 3.845131 3.858319 3.447580 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754179 4.036326 4.995206 5.050251 4.094282 36 H 7.295974 8.321793 9.609462 10.027795 9.200216 37 H 8.305076 9.126363 10.494377 11.127891 10.472528 38 H 10.023839 10.615972 12.000501 12.818272 12.341287 39 H 8.158842 8.213217 9.504285 10.629240 10.594864 40 H 5.918594 6.168102 7.513231 8.512961 8.339939 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740182 3.975958 4.909025 4.966073 4.040698 45 H 3.460738 4.470274 5.690246 6.117328 5.424886 46 H 3.333215 3.681698 4.778957 5.486067 5.257817 47 H 4.013778 4.746857 5.674721 6.000388 5.437284 48 H 2.671092 3.207122 3.963391 4.282213 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445922 0.000000 33 H 2.996486 4.159736 0.000000 34 H 4.437078 4.940136 4.869718 0.000000 35 H 2.818411 7.125873 4.747587 3.513629 0.000000 36 H 7.836495 8.765759 8.550641 5.269030 5.208829 37 H 9.093241 8.317943 9.210072 5.642275 6.802841 38 H 10.992920 9.038546 10.823492 7.017099 8.929198 39 H 9.444464 7.353220 9.433107 5.014685 8.076476 40 H 7.139835 6.469257 7.535014 2.781741 5.624273 41 H 3.366510 5.177404 4.032935 3.162784 4.519467 42 H 3.386875 7.870664 4.620463 6.928486 6.058369 43 H 2.134826 7.948892 3.989411 6.558163 4.566268 44 H 2.807690 5.157418 2.724684 3.622858 2.577271 45 H 4.108364 4.585923 3.808685 2.526590 3.065613 46 H 4.264087 7.361910 6.146337 2.675819 3.060784 47 H 4.441081 8.569699 6.762603 3.924966 2.517530 48 H 3.087270 7.838012 5.632245 3.766532 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338925 0.000000 38 H 4.728218 2.460337 0.000000 39 H 6.286958 4.955022 4.298850 0.000000 40 H 4.741855 4.295193 4.955271 2.475047 0.000000 41 H 8.230034 8.803064 10.088276 7.376095 5.490749 42 H 11.091922 12.211044 13.890092 11.609654 9.535636 43 H 9.704484 11.110622 13.083693 11.552928 9.254525 44 H 5.990887 6.998235 8.950599 8.256183 6.085168 45 H 4.823642 5.433676 7.239519 6.611019 4.565613 46 H 5.825022 6.905023 8.480406 6.379166 4.037528 47 H 5.396758 7.009145 8.906350 7.543281 5.144464 48 H 6.716257 8.127396 9.939378 8.087555 5.699671 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962421 4.521260 0.000000 45 H 4.539025 7.172132 6.078911 1.773605 0.000000 46 H 3.520147 6.447660 6.092940 4.761683 4.400299 47 H 4.914612 6.921826 6.018961 4.921171 4.846923 48 H 3.562728 5.185057 4.589832 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988378888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563879362 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000008 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3610 3362. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000026 0.000000172 0.000000037 2 9 0.000000117 0.000000912 0.000000644 3 9 -0.000000282 0.000000924 0.000000133 4 8 -0.000000110 0.000000085 -0.000000027 5 7 0.000000508 -0.000000031 0.000000561 6 7 0.000000224 -0.000000337 0.000000399 7 7 0.000000509 -0.000000124 0.000000612 8 7 -0.000000154 -0.000000077 -0.000000201 9 7 -0.000000259 -0.000001777 -0.000001273 10 6 0.000000299 -0.000000382 0.000000500 11 6 0.000000354 0.000000149 0.000000809 12 6 0.000000310 0.000000249 0.000000458 13 6 0.000000016 0.000000313 0.000000103 14 6 -0.000000060 0.000000470 0.000000052 15 6 -0.000000346 0.000000691 -0.000000217 16 6 -0.000000042 0.000000051 0.000000018 17 6 -0.000000034 -0.000000270 -0.000000035 18 6 -0.000000032 -0.000000280 -0.000000337 19 6 0.000000003 -0.000001762 -0.000000719 20 6 -0.000000137 -0.000000646 -0.000000400 21 6 0.000000021 -0.000000953 -0.000000388 22 6 -0.000000158 -0.000001217 -0.000000699 23 6 -0.000000185 -0.000001259 -0.000000819 24 6 -0.000000237 -0.000000952 -0.000000800 25 6 -0.000000179 -0.000000713 -0.000000606 26 6 0.000000116 0.000000561 0.000000281 27 6 -0.000000124 0.000000637 0.000000119 28 6 -0.000000079 0.000000875 0.000000216 29 6 0.000000051 0.000001132 0.000000449 30 6 0.000000061 0.000001163 0.000000524 31 6 0.000000054 0.000000842 0.000000534 32 1 0.000000526 -0.000000613 0.000000508 33 1 0.000000448 0.000000341 0.000000793 34 1 -0.000000048 -0.000000033 -0.000000184 35 1 -0.000000048 0.000000634 0.000000219 36 1 0.000000011 -0.000000340 -0.000000192 37 1 0.000000068 -0.000000938 -0.000000282 38 1 -0.000000017 -0.000001483 -0.000000551 39 1 -0.000000217 -0.000001012 -0.000000956 40 1 -0.000000224 -0.000000471 -0.000000650 41 1 -0.000000174 0.000000436 -0.000000055 42 1 -0.000000052 0.000001344 0.000000527 43 1 0.000000095 0.000001355 0.000000755 44 1 0.000000265 0.000000293 0.000000627 45 1 0.000000247 -0.000000093 0.000000322 46 1 -0.000000374 0.000000505 -0.000000380 47 1 -0.000000393 0.000000741 -0.000000287 48 1 -0.000000312 0.000000883 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001777 RMS 0.000000564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000328 RMS 0.000000070 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 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 DE= -2.32D-11 DEPred=-1.62D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00000 0.00125 0.00173 0.00268 Eigenvalues --- 0.00404 0.00590 0.00736 0.00765 0.01041 Eigenvalues --- 0.01283 0.01442 0.01484 0.01631 0.01830 Eigenvalues --- 0.01846 0.01924 0.01958 0.01986 0.02066 Eigenvalues --- 0.02119 0.02143 0.02159 0.02217 0.02265 Eigenvalues --- 0.02306 0.02356 0.02433 0.02522 0.02842 Eigenvalues --- 0.02935 0.03066 0.03198 0.03380 0.03905 Eigenvalues --- 0.04275 0.04672 0.04837 0.05003 0.05379 Eigenvalues --- 0.05509 0.05591 0.05884 0.06300 0.06572 Eigenvalues --- 0.06861 0.07702 0.08166 0.09048 0.09749 Eigenvalues --- 0.10583 0.11627 0.12110 0.13712 0.13903 Eigenvalues --- 0.14399 0.14484 0.14979 0.15057 0.15304 Eigenvalues --- 0.15377 0.15617 0.15726 0.15881 0.15948 Eigenvalues --- 0.16299 0.16498 0.17749 0.18292 0.18504 Eigenvalues --- 0.19511 0.20131 0.20397 0.21399 0.21509 Eigenvalues --- 0.21962 0.22148 0.22664 0.23071 0.23213 Eigenvalues --- 0.23642 0.23795 0.24552 0.25618 0.25845 Eigenvalues --- 0.26307 0.27736 0.28011 0.29445 0.30199 Eigenvalues --- 0.30652 0.31312 0.31637 0.32251 0.32431 Eigenvalues --- 0.33481 0.33930 0.34326 0.34361 0.34797 Eigenvalues --- 0.35003 0.35365 0.35440 0.35476 0.35555 Eigenvalues --- 0.35709 0.35875 0.36059 0.36159 0.36617 Eigenvalues --- 0.36846 0.37129 0.37682 0.38589 0.39982 Eigenvalues --- 0.40920 0.41612 0.42441 0.43628 0.43756 Eigenvalues --- 0.44622 0.45746 0.46026 0.46443 0.46840 Eigenvalues --- 0.47784 0.48058 0.48304 0.49996 0.50241 Eigenvalues --- 0.51362 0.52254 0.53663 0.56630 0.58331 Eigenvalues --- 0.62906 0.75938 1.26728 Eigenvalue 1 is 7.57D-13 Eigenvector: D74 D73 D76 D75 D65 1 -0.32311 -0.31832 -0.31565 -0.31086 0.25746 D63 D67 D66 D64 D68 1 0.25212 0.22677 0.21882 0.21348 0.18813 Eigenvalue 2 is 5.78D-07 Eigenvector: D67 D65 D63 D55 D54 1 -0.21631 -0.21558 -0.21178 -0.17391 -0.17062 D58 D76 D57 D25 D56 1 -0.16459 -0.16329 -0.16130 0.15977 -0.15744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 200 199 198 197 196 RFO step: Lambda=-3.44420818D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.12805 0.12485 0.80662 0.02691 -0.08643 Iteration 1 RMS(Cart)= 0.00007304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 -0.00001 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 -0.00002 -0.00002 2.64893 R6 1.83714 0.00000 0.00000 0.00001 0.00001 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 -0.00002 -0.00002 2.73068 R10 2.49388 0.00000 0.00000 -0.00001 -0.00001 2.49387 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00001 0.00001 2.04211 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06316 R27 2.06476 0.00000 0.00000 0.00001 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00001 0.00001 2.78694 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64292 R40 2.61951 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00001 0.00001 2.61844 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86723 0.00000 0.00000 -0.00001 -0.00001 1.86722 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10681 0.00000 0.00000 -0.00001 -0.00001 2.10680 A5 2.26125 0.00000 0.00000 0.00002 0.00002 2.26127 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12194 A11 2.14994 0.00000 0.00000 0.00001 0.00001 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 -0.00002 -0.00002 2.14403 A14 2.20988 0.00000 0.00000 0.00002 0.00002 2.20990 A15 1.95484 0.00000 0.00000 -0.00001 -0.00001 1.95483 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85571 0.00000 0.00000 -0.00001 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91803 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00001 0.00001 1.91667 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91666 A25 1.90680 0.00000 0.00000 -0.00001 -0.00001 1.90679 A26 1.92701 0.00000 0.00000 0.00001 0.00001 1.92702 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 -0.00001 -0.00001 1.92727 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00002 0.00002 1.91557 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 -0.00001 -0.00001 1.92793 A35 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00001 0.00001 1.89505 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 -0.00001 -0.00001 1.98439 A40 2.14171 0.00000 0.00000 0.00001 0.00001 2.14172 A41 2.15702 0.00000 0.00000 -0.00001 -0.00001 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 -0.00001 -0.00001 1.99303 A46 2.08164 0.00000 0.00000 -0.00001 -0.00001 2.08163 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 -0.00001 0.00000 2.10681 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A56 2.09278 0.00000 0.00000 -0.00001 -0.00001 2.09278 A57 2.09240 0.00000 0.00000 -0.00003 -0.00002 2.09237 A58 2.09504 0.00000 0.00000 0.00002 0.00002 2.09506 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00001 0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A74 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06360 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14010 0.00000 0.00000 -0.00005 -0.00005 3.14005 A85 3.14382 0.00000 0.00000 0.00000 0.00000 3.14382 D1 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00063 D2 3.12912 0.00000 0.00000 0.00001 0.00001 3.12913 D3 0.00840 0.00000 0.00000 -0.00001 -0.00001 0.00838 D4 -3.11024 0.00000 0.00000 -0.00001 -0.00001 -3.11025 D5 1.21050 0.00000 0.00000 -0.00001 -0.00001 1.21050 D6 -0.90691 0.00000 0.00000 0.00000 0.00000 -0.90691 D7 -3.00544 0.00000 0.00000 -0.00001 -0.00001 -3.00545 D8 0.00667 0.00000 0.00000 0.00002 0.00002 0.00669 D9 3.08190 0.00000 0.00000 0.00006 0.00006 3.08196 D10 -0.00844 0.00000 0.00000 -0.00003 -0.00003 -0.00847 D11 3.13698 0.00000 0.00000 0.00006 0.00006 3.13704 D12 -3.07602 0.00000 0.00000 -0.00007 -0.00007 -3.07609 D13 0.06941 0.00000 0.00000 0.00001 0.00001 0.06943 D14 -1.60700 0.00000 0.00000 -0.00005 -0.00004 -1.60704 D15 2.53411 0.00000 0.00000 -0.00005 -0.00005 2.53406 D16 0.48832 0.00000 0.00000 -0.00004 -0.00004 0.48828 D17 1.45347 0.00000 0.00000 0.00000 0.00000 1.45347 D18 -0.68861 0.00000 0.00000 0.00000 0.00000 -0.68861 D19 -2.73440 0.00000 0.00000 0.00001 0.00001 -2.73439 D20 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D21 3.13176 0.00000 0.00000 0.00001 0.00001 3.13177 D22 -0.00182 0.00000 0.00000 -0.00001 -0.00001 -0.00183 D23 -3.13646 0.00000 0.00000 -0.00003 -0.00003 -3.13649 D24 0.00606 0.00000 0.00000 0.00002 0.00002 0.00608 D25 -3.13954 0.00000 0.00000 -0.00007 -0.00007 -3.13961 D26 -0.00733 0.00000 0.00000 -0.00001 -0.00001 -0.00733 D27 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D28 0.01421 0.00000 0.00000 -0.00001 -0.00001 0.01420 D29 -3.13896 0.00000 0.00000 0.00001 0.00001 -3.13895 D30 0.92560 0.00000 0.00000 0.00001 0.00001 0.92561 D31 3.05053 0.00000 0.00000 0.00000 0.00000 3.05053 D32 -1.11677 0.00000 0.00000 0.00000 0.00000 -1.11677 D33 3.05485 0.00000 0.00000 0.00001 0.00001 3.05486 D34 -1.10340 0.00000 0.00000 0.00001 0.00001 -1.10339 D35 1.01248 0.00000 0.00000 0.00001 0.00001 1.01249 D36 -1.13295 0.00000 0.00000 0.00001 0.00001 -1.13294 D37 0.99198 0.00000 0.00000 0.00001 0.00001 0.99199 D38 3.10786 0.00000 0.00000 0.00001 0.00001 3.10787 D39 -1.02884 0.00000 0.00000 0.00000 0.00000 -1.02884 D40 1.10300 0.00000 0.00000 0.00001 0.00001 1.10301 D41 -3.11762 0.00000 0.00000 0.00001 0.00001 -3.11761 D42 3.13694 0.00000 0.00000 -0.00001 -0.00001 3.13693 D43 -1.01441 0.00000 0.00000 0.00001 0.00001 -1.01440 D44 1.04816 0.00000 0.00000 0.00000 0.00000 1.04816 D45 1.03324 0.00000 0.00000 0.00001 0.00001 1.03325 D46 -3.11811 0.00000 0.00000 0.00002 0.00002 -3.11809 D47 -1.05554 0.00000 0.00000 0.00002 0.00001 -1.05552 D48 -0.03567 0.00000 0.00000 -0.00004 -0.00004 -0.03571 D49 -3.14105 0.00000 0.00000 -0.00001 -0.00001 -3.14106 D50 2.03797 0.00000 0.00000 -0.00003 -0.00003 2.03795 D51 -1.06741 0.00000 0.00000 0.00000 0.00000 -1.06741 D52 -2.13561 0.00000 0.00000 -0.00004 -0.00004 -2.13565 D53 1.04219 0.00000 0.00000 -0.00001 -0.00001 1.04218 D54 1.00219 0.00000 0.00000 0.00005 0.00005 1.00224 D55 3.10024 0.00000 0.00000 0.00005 0.00005 3.10029 D56 -1.08982 0.00000 0.00000 0.00004 0.00005 -1.08978 D57 -1.13642 0.00000 0.00000 0.00005 0.00006 -1.13637 D58 0.96163 0.00000 0.00000 0.00005 0.00006 0.96169 D59 3.05475 0.00000 0.00000 0.00005 0.00005 3.05480 D60 3.07976 0.00000 0.00000 0.00004 0.00004 3.07980 D61 -1.10537 0.00000 0.00000 0.00004 0.00004 -1.10533 D62 0.98775 0.00000 0.00000 0.00004 0.00004 0.98778 D63 2.36330 0.00000 0.00000 -0.00004 -0.00003 2.36327 D64 -0.79130 0.00000 0.00000 -0.00004 -0.00004 -0.79133 D65 -1.77245 0.00000 0.00000 -0.00004 -0.00003 -1.77248 D66 1.35613 0.00000 0.00000 -0.00004 -0.00004 1.35610 D67 0.30344 0.00000 0.00000 -0.00003 -0.00002 0.30342 D68 -2.85116 0.00000 0.00000 -0.00003 -0.00003 -2.85119 D69 -0.01440 0.00000 0.00000 0.00002 0.00001 -0.01438 D70 3.13977 0.00000 0.00000 0.00000 0.00000 3.13977 D71 3.10201 0.00000 0.00000 0.00001 0.00001 3.10203 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82943 0.00000 0.00000 0.00013 0.00013 2.82956 D74 -0.31145 0.00000 0.00000 0.00013 0.00013 -0.31131 D75 -0.32530 0.00000 0.00000 0.00014 0.00014 -0.32516 D76 2.81700 0.00000 0.00000 0.00015 0.00015 2.81715 D77 3.12944 0.00000 0.00000 0.00002 0.00002 3.12945 D78 -0.03278 0.00000 0.00000 0.00002 0.00001 -0.03277 D79 -0.01286 0.00000 0.00000 0.00001 0.00001 -0.01285 D80 3.10810 0.00000 0.00000 0.00001 0.00001 3.10811 D81 -3.13303 0.00000 0.00000 0.00001 0.00001 -3.13302 D82 0.00338 0.00000 0.00000 -0.00001 -0.00001 0.00338 D83 0.00926 0.00000 0.00000 0.00001 0.00001 0.00928 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 -0.00002 -0.00002 0.00726 D86 3.13869 0.00000 0.00000 -0.00002 -0.00002 3.13867 D87 -3.11393 0.00000 0.00000 -0.00002 -0.00002 -3.11395 D88 0.01748 0.00000 0.00000 -0.00002 -0.00002 0.01746 D89 3.14011 0.00000 0.00000 0.00002 0.00002 3.14013 D90 0.00201 0.00000 0.00000 0.00001 0.00001 0.00203 D91 0.00865 0.00000 0.00000 0.00002 0.00002 0.00867 D92 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12943 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00002 0.00001 0.00020 D95 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D96 3.13828 0.00000 0.00000 0.00002 0.00002 3.13830 D97 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D98 -3.13653 0.00000 0.00000 -0.00001 -0.00001 -3.13654 D99 3.13919 0.00000 0.00000 -0.00004 -0.00003 3.13915 D100 0.00281 0.00000 0.00000 -0.00002 -0.00002 0.00279 D101 -3.10663 0.00000 0.00000 0.00005 0.00005 -3.10657 D102 0.02493 0.00000 0.00000 0.00003 0.00003 0.02495 D103 0.00069 0.00000 0.00000 0.00002 0.00002 0.00072 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02620 0.00000 0.00000 -0.00005 -0.00005 -0.02624 D106 3.10459 0.00000 0.00000 -0.00005 -0.00005 3.10454 D107 -3.13262 0.00000 0.00000 -0.00002 -0.00002 -3.13264 D108 -0.00183 0.00000 0.00000 -0.00002 -0.00002 -0.00185 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00003 0.00003 0.00924 D112 -3.13053 0.00000 0.00000 0.00002 0.00002 -3.13051 D113 -3.14120 0.00000 0.00000 -0.00003 -0.00003 -3.14123 D114 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D115 -0.00146 0.00000 0.00000 -0.00002 -0.00002 -0.00148 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00003 0.00003 0.00037 D118 3.14133 0.00000 0.00000 0.00003 0.00003 3.14136 D119 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D120 0.00123 0.00000 0.00000 0.00001 0.00001 0.00124 D121 3.13231 0.00000 0.00000 -0.00001 -0.00001 3.13230 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 -0.00001 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-2.400011D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988514 7.925258 6.666814 2 9 0 -2.032113 10.800100 2.837328 3 9 0 2.387706 9.510154 -0.021413 4 8 0 1.075869 8.398639 4.442602 5 7 0 1.120318 11.153765 5.092906 6 7 0 2.125743 10.890911 5.957512 7 7 0 2.739736 12.499653 4.489669 8 7 0 -0.505198 7.357799 6.483482 9 7 0 3.779318 4.284797 11.994613 10 6 0 3.068332 11.722537 5.555603 11 6 0 1.508240 12.107702 4.225904 12 6 0 -0.107271 10.392649 5.135179 13 6 0 -0.066079 9.167980 4.179954 14 6 0 -1.360537 8.308912 4.362936 15 6 0 -1.357736 7.090916 3.428115 16 6 0 -1.491150 7.853106 5.792544 17 6 0 -2.205360 7.240818 8.035436 18 6 0 -0.886401 7.012551 7.763437 19 6 0 2.993053 4.750021 11.280840 20 6 0 0.113077 6.438046 8.683209 21 6 0 -0.104049 6.415670 10.065689 22 6 0 0.834641 5.860790 10.920525 23 6 0 2.016655 5.324481 10.398183 24 6 0 2.249208 5.351344 9.019340 25 6 0 1.301664 5.905057 8.172542 26 6 0 0.048603 9.657434 2.738906 27 6 0 1.174559 9.344526 1.979872 28 6 0 1.292281 9.826379 0.686083 29 6 0 0.322452 10.622814 0.099444 30 6 0 -0.806428 10.941941 0.845698 31 6 0 -0.921978 10.458199 2.137337 32 1 0 4.026115 11.775188 6.052933 33 1 0 0.868685 12.478453 3.437684 34 1 0 0.945541 7.984784 5.312585 35 1 0 -2.220488 8.939504 4.125037 36 1 0 -2.753193 7.028084 8.941132 37 1 0 -1.004683 6.851608 10.484454 38 1 0 0.662298 5.848702 11.990648 39 1 0 3.167339 4.937789 8.617959 40 1 0 1.476185 5.923451 7.103253 41 1 0 1.956075 8.733218 2.410531 42 1 0 0.451019 10.983068 -0.913944 43 1 0 -1.596935 11.561118 0.438668 44 1 0 -0.943560 11.046074 4.882692 45 1 0 -0.223671 10.055657 6.165854 46 1 0 -0.469940 6.482096 3.610130 47 1 0 -2.246683 6.478283 3.596302 48 1 0 -1.352105 7.410981 2.383758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883071 0.000000 3 F 8.726283 5.419517 0.000000 4 O 4.657297 4.243050 4.783703 0.000000 5 N 5.457374 3.892368 5.519419 2.831181 0.000000 6 N 5.954312 5.199188 6.141877 3.099775 1.351856 7 N 7.647084 5.328157 5.423181 4.425945 2.190394 8 N 2.553914 5.241693 7.437418 2.783579 4.357220 9 N 9.351040 12.652184 13.176715 9.014721 10.093887 10 C 7.234604 5.852730 6.038294 4.031994 2.081430 11 C 6.608454 4.021450 5.055731 3.740461 1.346169 12 C 4.090902 3.025087 5.796046 2.419826 1.445012 13 C 4.033541 2.886477 4.877461 1.401754 2.486838 14 C 2.846990 2.997417 5.891928 2.439359 3.844565 15 C 3.720851 3.816000 5.637401 2.943087 5.041728 16 C 1.735412 4.208410 7.182856 2.951192 4.266568 17 C 1.718987 6.302288 9.547720 5.001546 5.918595 18 C 2.540570 6.318602 8.806912 4.098742 5.320555 19 C 8.194542 11.539005 12.278690 7.984328 9.099758 20 C 3.987169 7.602873 9.506957 4.770078 6.011890 21 C 4.706522 8.671208 10.841323 6.078114 6.976903 22 C 6.080510 9.897127 11.638551 6.961491 7.877711 23 C 6.763052 10.175532 11.235014 6.767900 7.932839 24 C 6.292308 9.286330 9.952391 5.622211 7.096433 25 C 4.975345 7.971199 9.017600 4.492369 6.088183 26 C 5.258609 2.375869 3.621112 2.354234 2.988125 27 C 6.427513 3.624455 2.346124 2.639977 3.601010 28 C 7.596618 4.077694 1.341828 4.024514 4.605607 29 C 7.833878 3.615441 2.349019 4.937369 5.084600 30 C 6.909939 2.342864 3.606159 4.790527 4.668618 31 C 5.585922 1.356202 4.063619 3.680684 3.659259 32 H 8.025199 6.927700 6.686736 4.764263 3.122735 33 H 6.785046 3.404692 4.804537 4.206860 2.134919 34 H 4.161041 4.787413 5.732201 0.972179 3.181391 35 H 2.842391 2.270572 6.225282 3.355496 4.123191 36 H 2.456180 7.211413 10.626228 6.064397 6.843550 37 H 4.434263 8.667452 11.355589 6.574646 7.217546 38 H 6.781130 10.749858 12.675680 7.977858 8.713915 39 H 7.115228 9.737386 9.805769 5.812515 7.433347 40 H 4.912357 7.368038 8.028461 3.655937 5.614653 41 H 6.574018 4.512184 2.589264 2.239647 3.708460 42 H 8.868398 4.502385 2.591687 5.980159 6.046432 43 H 7.344778 2.553840 4.505051 5.759917 5.404751 44 H 4.135749 2.330014 6.124266 3.358674 2.077349 45 H 3.526175 3.860536 6.737888 2.721049 2.040432 46 H 4.215358 4.656476 5.524797 2.599168 5.152866 47 H 3.474492 4.393198 6.614957 3.929802 5.952869 48 H 4.613771 3.486297 4.917069 3.333072 5.240304 6 7 8 9 10 6 N 0.000000 7 N 2.262653 0.000000 8 N 4.436370 6.398715 0.000000 9 N 9.100640 11.175365 7.627121 0.000000 10 C 1.319699 1.359448 5.716819 9.863384 0.000000 11 C 2.204621 1.319008 5.631356 11.256486 2.085746 12 C 2.431224 3.600223 3.344635 9.973127 3.468402 13 C 3.306401 4.366758 2.962401 9.985061 4.271148 14 C 4.622071 5.864351 2.476477 10.042614 5.717532 15 C 5.742163 6.868087 3.183287 10.375381 6.750422 16 C 4.726245 6.417810 1.301855 8.886862 5.984774 17 C 6.033192 8.042499 2.304950 7.760767 7.351681 18 C 5.232213 7.346749 1.379419 6.863849 6.534403 19 C 8.173162 10.307326 6.484821 1.159361 9.022194 20 C 5.595379 7.824845 2.463130 5.389174 6.814786 21 C 6.471234 8.728915 3.725686 4.831346 7.652954 22 C 7.183353 9.437150 4.870683 3.508353 8.254202 23 C 7.121560 9.322901 5.081241 2.595479 8.092696 24 C 6.330627 8.476842 4.247727 3.511554 7.297982 25 C 5.517627 7.688972 2.868472 4.834484 6.619105 26 C 4.024350 4.287841 4.429093 11.333647 4.617054 27 C 4.372376 4.324777 5.201074 11.518709 4.693311 28 C 5.442045 4.869168 6.552454 12.836563 5.519239 29 C 6.135201 5.351623 7.218121 13.914576 6.206361 30 C 5.893290 5.317920 6.687408 13.771163 6.148683 31 C 4.906076 4.807198 5.354920 12.545078 5.404227 32 H 2.098205 2.150212 6.342831 9.564018 1.080489 33 H 3.232649 2.146615 6.114372 12.199542 3.145701 34 H 3.202247 4.927512 1.966915 8.146760 4.305358 35 H 5.104476 6.116490 3.317570 10.935913 6.145194 36 H 6.901264 8.940127 3.346974 7.715120 8.209132 37 H 6.827059 9.047570 4.063679 5.635225 8.037971 38 H 7.997767 10.237948 5.828318 3.487352 9.038847 39 H 6.603224 8.625973 4.888760 3.493237 7.444504 40 H 5.139097 7.188451 2.523361 5.649337 6.209634 41 H 4.155178 4.372983 4.953643 10.722280 4.479356 42 H 7.073196 6.061130 8.293301 14.918956 7.017989 43 H 6.690676 6.008177 7.443088 14.676131 6.926312 44 H 3.255754 3.979200 4.044511 10.890356 4.123796 45 H 2.502160 4.191002 2.731041 9.126948 3.740078 46 H 5.628980 6.876526 3.004038 9.653179 6.615622 47 H 6.645654 7.868887 3.484555 10.566726 7.719485 48 H 6.080876 6.860949 4.186623 11.334595 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525483 0.000000 13 C 3.335050 1.553694 0.000000 14 C 4.762295 2.551273 1.564321 0.000000 15 C 5.832531 3.921629 2.558873 1.535387 0.000000 16 C 5.436201 2.965894 2.521937 1.506187 2.487822 17 C 7.210403 4.769435 4.811987 3.916862 4.687040 18 C 6.648985 4.351993 4.261473 3.669982 4.361573 19 C 10.301080 8.900585 8.905011 8.914979 9.277632 20 C 7.345682 5.317514 5.269150 4.933198 5.495958 21 C 8.312748 6.334532 6.497578 6.138772 6.788599 22 C 9.181263 7.409128 7.562017 7.335808 7.902907 23 C 9.185184 7.608982 7.601095 7.532361 7.942838 24 C 8.317116 6.786343 6.583837 6.592387 6.877351 25 C 7.354687 5.599031 5.334617 5.232488 5.566710 26 C 3.216444 2.511366 1.526216 2.538042 3.006628 27 C 3.576471 3.563371 2.531938 3.630179 3.686283 28 C 4.216801 4.698283 3.806018 4.781150 4.692983 29 C 4.542979 5.059275 4.349490 5.134584 5.135891 30 C 4.259399 4.380661 3.848677 4.428413 4.669390 31 C 3.604016 3.107266 2.563107 3.124910 3.632436 32 H 3.128625 4.454051 5.201119 6.624739 7.603810 33 H 1.080638 2.860867 3.519089 4.817737 5.829460 34 H 4.300693 2.633952 1.925144 2.514932 3.107300 35 H 4.893982 2.756393 2.167186 1.092592 2.155764 36 H 8.136074 5.727694 5.870992 4.953775 5.687232 37 H 8.550482 6.477581 6.781834 6.302646 7.069218 38 H 10.009093 8.260578 8.517927 8.265983 8.884853 39 H 8.570321 7.253160 6.931479 7.069042 7.214344 40 H 6.820933 5.133652 4.631547 4.609420 4.785471 41 H 3.857885 3.799318 2.721945 3.871929 3.835880 42 H 5.366615 6.103456 5.432286 6.186946 6.105237 43 H 4.927883 5.063757 4.697643 5.102216 5.383002 44 H 2.751318 1.090914 2.188848 2.817104 4.234456 45 H 3.312674 1.090598 2.180964 2.755738 4.191778 46 H 5.994982 4.213042 2.775207 2.167287 1.091775 47 H 6.796043 4.718844 3.511432 2.173520 1.092627 48 H 5.799505 4.243851 2.822628 2.173360 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226359 1.365921 0.000000 19 C 7.736834 6.615150 5.704501 0.000000 20 C 3.596093 2.537558 1.474786 4.229820 0.000000 21 C 4.716995 3.036166 2.503738 3.720621 1.399605 22 C 5.972840 4.412462 3.775678 2.454053 2.420632 23 C 6.317480 5.203877 4.268396 1.436120 2.793702 24 C 5.537265 4.937748 3.764166 2.455459 2.420116 25 C 4.154407 3.755299 2.486270 3.722421 1.399142 26 C 3.866670 6.242885 5.754611 10.281882 6.760425 27 C 4.885366 7.247019 6.567746 10.532065 7.383028 28 C 6.141436 8.540001 7.921694 11.870590 8.765008 29 C 6.585728 8.989310 8.557576 12.909121 9.551814 30 C 5.872055 8.206562 7.956231 12.714877 9.086096 31 C 4.524490 6.840043 6.597482 11.467973 7.751221 32 H 6.774271 7.957519 7.052755 8.817664 7.121468 33 H 5.701581 7.617211 7.188085 11.214129 8.035733 34 H 2.486998 4.230317 3.210596 7.090561 3.800856 35 H 2.119616 4.263447 4.327920 9.794809 5.699101 36 H 3.490991 1.079658 2.207288 6.609323 2.937716 37 H 4.822206 2.755140 2.728337 4.586152 2.159838 38 H 6.860865 5.079877 4.649981 2.672704 3.404133 39 H 6.179285 5.874451 4.633320 2.675176 3.403461 40 H 3.774467 4.019725 2.683989 4.596744 2.149217 41 H 4.908765 7.154324 6.300315 9.778730 6.928994 42 H 7.651514 10.057444 9.635904 13.929306 10.624349 43 H 6.513411 8.760483 8.651391 13.601901 9.856088 44 H 3.364927 5.100187 4.956941 9.801709 6.065834 45 H 2.568481 3.917365 3.500282 8.041155 4.420134 46 H 2.772267 4.813592 4.207705 8.592566 5.106660 47 H 2.698972 4.504340 4.415974 9.460119 5.607737 48 H 3.440149 5.718256 5.414478 10.252764 6.540370 21 22 23 24 25 21 C 0.000000 22 C 1.385559 0.000000 23 C 2.408035 1.399152 0.000000 24 C 2.786656 2.423848 1.398575 0.000000 25 C 2.412625 2.787738 2.408685 1.386183 0.000000 26 C 8.013368 9.053797 9.017329 7.926469 6.721226 27 C 8.694450 9.601418 9.366848 8.164219 7.084861 28 C 10.077682 10.985406 10.729245 9.507093 8.451267 29 C 10.826264 11.833638 11.704985 10.538753 9.401648 30 C 10.295081 11.402339 11.435717 10.363402 9.137663 31 C 8.936992 10.068082 10.160326 9.137744 7.880316 32 H 7.866695 8.298136 8.033104 7.295392 6.809832 33 H 9.035154 9.989371 10.047174 9.157315 8.112699 34 H 5.114269 5.997720 5.838477 4.730178 3.554073 35 H 6.792672 8.061696 8.388929 7.537060 6.164066 36 H 2.942388 4.260649 5.270362 5.276513 4.277124 37 H 1.084688 2.134242 3.386450 3.871067 3.400019 38 H 2.148071 1.083979 2.155234 3.405043 3.871679 39 H 3.870663 3.405176 2.154717 1.084020 2.148197 40 H 3.393441 3.871313 3.392261 2.143889 1.083593 41 H 8.259333 9.051434 8.684800 7.429626 6.451939 42 H 11.904686 12.901145 12.745001 11.559408 10.443850 43 H 11.017435 12.176848 12.294130 11.268631 10.010280 44 H 7.000634 8.155035 8.480575 7.728879 6.503399 45 H 5.335965 6.428361 6.731694 6.032252 4.856019 46 H 6.466260 7.451833 7.321263 6.158889 4.928200 47 H 6.815260 7.969950 8.110050 7.133889 5.819049 48 H 7.846040 8.947700 8.940528 7.825759 6.543723 26 27 28 29 30 26 C 0.000000 27 C 1.393492 0.000000 28 C 2.406109 1.385616 0.000000 29 C 2.823776 2.428192 1.385288 0.000000 30 C 2.442391 2.786107 2.382128 1.390362 0.000000 31 C 1.394683 2.379187 2.721815 2.393472 1.384084 32 H 5.593590 5.534376 6.330465 7.105569 7.152836 33 H 3.019764 3.469910 3.845028 3.858188 3.447501 34 H 3.197823 3.606705 4.991615 5.875736 5.636244 35 H 2.754189 4.036350 4.995248 5.050295 4.094311 36 H 7.295968 8.321795 9.609482 10.027817 9.200229 37 H 8.305153 9.126425 10.494445 11.127969 10.472618 38 H 10.023860 10.615970 12.000499 12.818282 12.341319 39 H 8.158726 8.213081 9.504147 10.629110 10.594749 40 H 5.918458 6.167963 7.513105 8.512841 8.339818 41 H 2.144867 1.081634 2.146939 3.403002 3.867633 42 H 3.906733 3.403308 2.146098 1.083175 2.163147 43 H 3.409239 3.869079 3.379069 2.163223 1.083492 44 H 2.740170 3.975936 4.908990 4.966025 4.040665 45 H 3.460734 4.470257 5.690217 6.117290 5.424865 46 H 3.333270 3.681796 4.779090 5.486196 5.257901 47 H 4.013785 4.746903 5.674803 6.000467 5.437315 48 H 2.671080 3.207141 3.963462 4.282301 3.889868 31 32 33 34 35 31 C 0.000000 32 H 6.445927 0.000000 33 H 2.996465 4.159744 0.000000 34 H 4.437073 4.940164 4.869726 0.000000 35 H 2.818425 7.125863 4.747590 3.513616 0.000000 36 H 7.836496 8.765598 8.550583 5.268990 5.208845 37 H 9.093333 8.317989 9.210204 5.642312 6.802916 38 H 10.992959 9.038527 10.823558 7.017093 8.929241 39 H 9.444359 7.353018 9.432957 5.014585 8.076432 40 H 7.139710 6.469015 7.534820 2.781577 5.624210 41 H 3.366510 5.177426 4.032896 3.162792 4.519488 42 H 3.386875 7.870587 4.620312 6.928486 6.058419 43 H 2.134824 7.948867 3.989347 6.558157 4.566289 44 H 2.807676 5.157397 2.724701 3.622846 2.577251 45 H 4.108360 4.585872 3.808687 2.526587 3.065616 46 H 4.264136 7.361971 6.146377 2.675819 3.060784 47 H 4.441076 8.569728 6.762598 3.924979 2.517510 48 H 3.087276 7.838010 5.632224 3.766490 2.474374 36 37 38 39 40 36 H 0.000000 37 H 2.338862 0.000000 38 H 4.728221 2.460338 0.000000 39 H 6.287009 4.955025 4.298840 0.000000 40 H 4.741904 4.295194 4.955262 2.475049 0.000000 41 H 8.230033 8.803112 10.088257 7.375948 5.490604 42 H 11.091952 12.211122 13.890099 11.609521 9.535520 43 H 9.704495 11.110718 13.083733 11.552818 9.254407 44 H 5.990822 6.998358 8.950670 8.256080 6.085009 45 H 4.823572 5.433803 7.239588 6.610926 4.565452 46 H 5.825025 6.904984 8.480343 6.379109 4.037498 47 H 5.396855 7.009178 8.906379 7.543328 5.144540 48 H 6.716309 8.127414 9.939359 8.087479 5.699614 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950671 2.521471 0.000000 44 H 4.457441 5.962367 4.521231 0.000000 45 H 4.539008 7.172087 6.078892 1.773604 0.000000 46 H 3.520247 6.447803 6.093008 4.761683 4.400307 47 H 4.914668 6.921922 6.018973 4.921143 4.846935 48 H 3.562736 5.185162 4.589875 4.430066 4.750991 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773423 1.772133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729439 0.0654506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6040191570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5615690256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000054 -0.000009 0.000025 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3031 2496. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000128 0.000001487 -0.000000762 2 9 0.000000842 0.000001331 0.000000046 3 9 0.000001904 0.000001261 -0.000001159 4 8 0.000004245 -0.000003743 0.000005297 5 7 0.000008786 0.000006154 -0.000001267 6 7 -0.000001135 -0.000002059 0.000004223 7 7 0.000002073 0.000001072 -0.000004698 8 7 -0.000000163 0.000001519 -0.000003080 9 7 0.000000630 -0.000001971 -0.000002567 10 6 -0.000000127 -0.000002987 -0.000000322 11 6 -0.000010858 0.000002415 0.000004786 12 6 -0.000003254 -0.000000119 0.000000806 13 6 -0.000009000 0.000000952 -0.000003231 14 6 -0.000001161 0.000004647 -0.000000290 15 6 -0.000004626 0.000001396 0.000000814 16 6 0.000000865 -0.000003836 0.000000527 17 6 0.000001098 -0.000002262 0.000000695 18 6 0.000000785 0.000000322 0.000000647 19 6 0.000001558 -0.000002741 0.000001745 20 6 -0.000003353 0.000001497 -0.000002928 21 6 -0.000002028 0.000001180 -0.000000521 22 6 0.000000361 -0.000001491 -0.000000006 23 6 -0.000001759 -0.000000872 0.000001173 24 6 0.000001087 -0.000002256 0.000000456 25 6 -0.000001791 -0.000001317 -0.000003341 26 6 0.000002149 -0.000001002 0.000000169 27 6 0.000000222 0.000002846 -0.000000749 28 6 -0.000003921 0.000000272 0.000004443 29 6 0.000000751 -0.000000729 -0.000001713 30 6 -0.000000034 0.000002321 0.000000735 31 6 -0.000001469 0.000000045 0.000001665 32 1 0.000003298 0.000000640 0.000001800 33 1 0.000005755 -0.000001855 0.000002405 34 1 0.000001479 0.000000486 -0.000003211 35 1 0.000001980 -0.000001165 0.000001150 36 1 -0.000000404 -0.000000219 -0.000000518 37 1 0.000001749 -0.000001312 -0.000000812 38 1 -0.000000883 -0.000001882 0.000000250 39 1 0.000000950 -0.000000399 -0.000001937 40 1 -0.000000298 -0.000000790 -0.000000665 41 1 -0.000000409 0.000000086 -0.000000033 42 1 -0.000000556 0.000001362 0.000000594 43 1 0.000000439 0.000001963 0.000000612 44 1 0.000001273 -0.000000205 0.000000404 45 1 0.000000286 -0.000000517 -0.000001055 46 1 0.000001550 -0.000000885 -0.000000645 47 1 0.000001456 0.000001387 -0.000000875 48 1 -0.000000218 -0.000000029 0.000000943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010858 RMS 0.000002415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007048 RMS 0.000001323 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= 1.69D-09 DEPred=-2.40D-11 R=-7.04D+01 Trust test=-7.04D+01 RLast= 4.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00003 0.00118 0.00251 0.00335 Eigenvalues --- 0.00431 0.00598 0.00677 0.00752 0.01097 Eigenvalues --- 0.01232 0.01416 0.01541 0.01677 0.01759 Eigenvalues --- 0.01865 0.01901 0.01954 0.02035 0.02058 Eigenvalues --- 0.02127 0.02152 0.02163 0.02194 0.02217 Eigenvalues --- 0.02288 0.02324 0.02395 0.02507 0.02661 Eigenvalues --- 0.02704 0.02892 0.03174 0.03641 0.03887 Eigenvalues --- 0.04219 0.04650 0.04815 0.04982 0.05168 Eigenvalues --- 0.05419 0.05525 0.05598 0.06105 0.06447 Eigenvalues --- 0.07059 0.07248 0.07931 0.08274 0.09575 Eigenvalues --- 0.10788 0.12344 0.12678 0.13230 0.13504 Eigenvalues --- 0.13825 0.14435 0.14814 0.14952 0.15076 Eigenvalues --- 0.15321 0.15511 0.15688 0.15894 0.15968 Eigenvalues --- 0.16291 0.16509 0.16808 0.17507 0.18383 Eigenvalues --- 0.18483 0.19490 0.20241 0.20685 0.21556 Eigenvalues --- 0.21710 0.22233 0.22463 0.23117 0.23309 Eigenvalues --- 0.23806 0.23959 0.24449 0.25428 0.25772 Eigenvalues --- 0.26072 0.27147 0.28315 0.28899 0.29845 Eigenvalues --- 0.30259 0.30904 0.31622 0.32320 0.33123 Eigenvalues --- 0.33680 0.34155 0.34325 0.34426 0.34596 Eigenvalues --- 0.35021 0.35097 0.35405 0.35433 0.35543 Eigenvalues --- 0.35647 0.35750 0.35945 0.36306 0.36526 Eigenvalues --- 0.36868 0.37302 0.37981 0.38080 0.39821 Eigenvalues --- 0.39961 0.40146 0.41784 0.42253 0.43396 Eigenvalues --- 0.43772 0.44858 0.44994 0.46182 0.46782 Eigenvalues --- 0.47264 0.48078 0.48656 0.48873 0.49657 Eigenvalues --- 0.50112 0.50504 0.53357 0.54295 0.56861 Eigenvalues --- 0.59640 0.62934 1.26503 Eigenvalue 1 is 1.34D-11 Eigenvector: D65 D63 D67 D66 D64 1 0.32374 0.31592 0.29914 0.27607 0.26825 D68 D73 D74 D75 D76 1 0.25147 -0.21271 -0.21061 -0.17161 -0.16951 Eigenvalue 2 is 3.31D-05 Eigenvector: D67 D65 D63 D56 D74 1 0.24530 0.23522 0.20486 -0.18134 0.17955 D73 D55 D54 D59 D58 1 0.17934 -0.17850 -0.17725 -0.17076 -0.16792 En-DIIS/RFO-DIIS IScMMF= 0 using points: 201 200 199 198 197 RFO step: Lambda=-9.37532388D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00580 0.05519 0.16094 0.76823 0.00984 Iteration 1 RMS(Cart)= 0.00007237 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24841 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00001 0.00000 0.00001 2.53569 R5 2.64893 0.00001 0.00002 0.00000 0.00002 2.64895 R6 1.83715 0.00000 -0.00001 0.00000 -0.00001 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54389 0.00000 -0.00001 0.00000 -0.00001 2.54388 R9 2.73068 0.00001 0.00002 0.00000 0.00002 2.73069 R10 2.49387 0.00000 0.00001 0.00000 0.00001 2.49388 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49256 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00000 0.00000 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04211 -0.00001 -0.00001 0.00000 -0.00001 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 -0.00001 2.84627 R25 2.06470 0.00000 -0.00001 0.00000 -0.00001 2.06469 R26 2.06316 0.00000 0.00001 0.00000 0.00001 2.06316 R27 2.06476 0.00000 -0.00001 0.00000 -0.00001 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 -0.00001 0.00000 -0.00001 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00001 0.00000 0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61844 0.00000 -0.00001 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86722 0.00000 0.00001 0.00000 0.00001 1.86723 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10680 0.00000 0.00001 0.00000 0.00001 2.10681 A5 2.26127 0.00000 -0.00002 0.00000 -0.00002 2.26125 A6 1.78637 0.00000 -0.00001 0.00000 -0.00001 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00001 0.00000 0.00001 2.12195 A11 2.14994 0.00000 -0.00001 0.00000 -0.00001 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14403 0.00000 0.00002 0.00000 0.00002 2.14404 A14 2.20990 0.00000 -0.00002 0.00000 -0.00002 2.20988 A15 1.95483 0.00000 0.00001 0.00000 0.00001 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85571 0.00000 0.00001 0.00000 0.00001 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91803 0.00000 -0.00001 0.00000 -0.00001 1.91802 A20 1.89863 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91667 0.00000 -0.00001 0.00000 -0.00001 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91666 0.00000 0.00001 0.00000 0.00001 1.91667 A25 1.90679 0.00000 0.00001 0.00000 0.00001 1.90680 A26 1.92702 0.00000 -0.00001 0.00000 -0.00001 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92727 0.00000 0.00001 0.00000 0.00001 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91557 0.00000 -0.00002 0.00000 -0.00002 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00001 0.00000 0.00000 1.92793 A35 1.92803 0.00000 0.00001 0.00000 0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 -0.00001 0.00000 -0.00001 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98439 0.00000 0.00001 0.00000 0.00001 1.98440 A40 2.14172 0.00000 -0.00001 0.00000 -0.00001 2.14171 A41 2.15701 0.00000 0.00001 0.00000 0.00001 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00001 0.00000 0.00001 1.99303 A46 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A47 2.20846 0.00000 -0.00001 0.00000 -0.00001 2.20845 A48 2.11429 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10681 0.00000 0.00001 0.00000 0.00001 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09237 0.00000 0.00003 0.00000 0.00002 2.09240 A58 2.09506 0.00000 -0.00002 0.00000 -0.00002 2.09504 A59 2.09575 0.00000 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0.00000 0.00000 3.13225 D105 -0.02624 0.00000 0.00005 0.00000 0.00005 -0.02620 D106 3.10454 0.00000 0.00005 0.00000 0.00005 3.10459 D107 -3.13264 0.00000 0.00002 0.00000 0.00002 -3.13262 D108 -0.00185 0.00000 0.00002 0.00000 0.00002 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00924 0.00000 -0.00003 0.00000 -0.00003 0.00921 D112 -3.13051 0.00000 -0.00002 0.00000 -0.00002 -3.13053 D113 -3.14123 0.00000 0.00003 0.00000 0.00003 -3.14120 D114 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D115 -0.00148 0.00000 0.00002 0.00000 0.00003 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00037 0.00000 -0.00003 0.00000 -0.00003 0.00034 D118 3.14136 0.00000 -0.00003 0.00000 -0.00003 3.14133 D119 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13975 D120 0.00124 0.00000 -0.00001 0.00000 -0.00001 0.00123 D121 3.13230 0.00000 0.00001 0.00000 0.00001 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13968 0.00000 0.00001 0.00000 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.578952D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925154 6.666751 2 9 0 -2.032090 10.800163 2.837380 3 9 0 2.387633 9.510124 -0.021464 4 8 0 1.075913 8.398692 4.442610 5 7 0 1.120334 11.153819 5.092949 6 7 0 2.125792 10.890942 5.957511 7 7 0 2.739744 12.499685 4.489641 8 7 0 -0.505160 7.357808 6.483473 9 7 0 3.779316 4.284791 11.994633 10 6 0 3.068378 11.722555 5.555558 11 6 0 1.508220 12.107764 4.225947 12 6 0 -0.107251 10.392683 5.135211 13 6 0 -0.066056 9.168022 4.179967 14 6 0 -1.360498 8.308937 4.362935 15 6 0 -1.357684 7.090952 3.428098 16 6 0 -1.491116 7.853086 5.792525 17 6 0 -2.205368 7.240699 8.035374 18 6 0 -0.886390 7.012509 7.763409 19 6 0 2.993013 4.750015 11.280902 20 6 0 0.113071 6.438021 8.683202 21 6 0 -0.104044 6.415738 10.065686 22 6 0 0.834618 5.860853 10.920554 23 6 0 2.016611 5.324470 10.398240 24 6 0 2.249161 5.351253 9.019391 25 6 0 1.301631 5.904946 8.172559 26 6 0 0.048615 9.657475 2.738921 27 6 0 1.174549 9.344552 1.979864 28 6 0 1.292223 9.826358 0.686055 29 6 0 0.322370 10.622760 0.099413 30 6 0 -0.806475 10.941931 0.845702 31 6 0 -0.921983 10.458230 2.137361 32 1 0 4.026186 11.775204 6.052849 33 1 0 0.868669 12.478503 3.437728 34 1 0 0.945601 7.984822 5.312583 35 1 0 -2.220457 8.939517 4.125050 36 1 0 -2.753222 7.027905 8.941044 37 1 0 -1.004650 6.851751 10.484429 38 1 0 0.662264 5.848821 11.990677 39 1 0 3.167286 4.937663 8.618027 40 1 0 1.476148 5.923267 7.103268 41 1 0 1.956075 8.733250 2.410514 42 1 0 0.450899 10.982975 -0.913993 43 1 0 -1.596987 11.561109 0.438681 44 1 0 -0.943541 11.046107 4.882735 45 1 0 -0.223649 10.055664 6.165876 46 1 0 -0.469856 6.482161 3.610079 47 1 0 -2.246598 6.478281 3.596304 48 1 0 -1.352095 7.411020 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883082 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657314 4.243054 4.783706 0.000000 5 N 5.457447 3.892357 5.519510 2.831190 0.000000 6 N 5.954410 5.199177 6.141934 3.099755 1.351858 7 N 7.647158 5.328109 5.423239 4.425911 2.190393 8 N 2.553918 5.241690 7.437400 2.783586 4.357234 9 N 9.351044 12.652185 13.176778 9.014745 10.093908 10 C 7.234700 5.852698 6.038330 4.031951 2.081428 11 C 6.608504 4.021410 5.055848 3.740461 1.346164 12 C 4.090961 3.025074 5.796090 2.419829 1.445020 13 C 4.033552 2.886471 4.877463 1.401764 2.486855 14 C 2.846977 2.997425 5.891884 2.439366 3.844581 15 C 3.720800 3.816021 5.637311 2.943096 5.041745 16 C 1.735410 4.208420 7.182823 2.951203 4.266606 17 C 1.718988 6.302298 9.547701 5.001571 5.918672 18 C 2.540568 6.318600 8.806904 4.098762 5.320597 19 C 8.194542 11.539021 12.278787 7.984382 9.099802 20 C 3.987160 7.602870 9.506980 4.770107 6.011926 21 C 4.706510 8.671156 10.841322 6.078107 6.976864 22 C 6.080500 9.897095 11.638590 6.961509 7.877697 23 C 6.763047 10.175549 11.235105 6.767960 7.932890 24 C 6.292303 9.286387 9.952509 5.622305 7.096546 25 C 4.975339 7.971259 9.017689 4.492464 6.088312 26 C 5.258603 2.375871 3.621111 2.354237 2.988156 27 C 6.427492 3.624454 2.346125 2.639981 3.601066 28 C 7.596575 4.077689 1.341831 4.024515 4.605693 29 C 7.833832 3.615442 2.349017 4.937374 5.084699 30 C 6.909908 2.342864 3.606158 4.790532 4.668683 31 C 5.585909 1.356201 4.063618 3.680688 3.659290 32 H 8.025317 6.927673 6.686756 4.764222 3.122740 33 H 6.785086 3.404650 4.804637 4.206851 2.134918 34 H 4.161076 4.787423 5.732195 0.972174 3.181401 35 H 2.842372 2.270590 6.225244 3.355502 4.123208 36 H 2.456181 7.211426 10.626210 6.064424 6.843643 37 H 4.434248 8.667349 11.355541 6.574598 7.217438 38 H 6.781113 10.749798 12.675707 7.977860 8.713868 39 H 7.115223 9.737468 9.805919 5.812630 7.433491 40 H 4.912358 7.368151 8.028584 3.656094 5.614861 41 H 6.574000 4.512183 2.589265 2.239649 3.708513 42 H 8.868341 4.502383 2.591687 5.980164 6.046543 43 H 7.344750 2.553843 4.505049 5.759924 5.404806 44 H 4.135814 2.330000 6.124306 3.358678 2.077348 45 H 3.526245 3.860521 6.737921 2.721041 2.040443 46 H 4.215339 4.656477 5.524664 2.599154 5.152863 47 H 3.474408 4.393249 6.614863 3.929796 5.952884 48 H 4.613710 3.486325 4.916995 3.333113 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436392 6.398723 0.000000 9 N 9.100671 11.175424 7.627126 0.000000 10 C 1.319702 1.359452 5.716836 9.863440 0.000000 11 C 2.204624 1.319010 5.631359 11.256521 2.085747 12 C 2.431239 3.600222 3.344638 9.973135 3.468411 13 C 3.306405 4.366737 2.962402 9.985080 4.271132 14 C 4.622082 5.864333 2.476476 10.042622 5.717524 15 C 5.742165 6.868055 3.183288 10.375395 6.750397 16 C 4.726290 6.417832 1.301852 8.886863 5.984808 17 C 6.033303 8.042592 2.304956 7.760771 7.351797 18 C 5.232280 7.346802 1.379422 6.863856 6.534473 19 C 8.173221 10.307412 6.484838 1.159361 9.022281 20 C 5.595440 7.824905 2.463133 5.389186 6.814859 21 C 6.471222 8.728907 3.725673 4.831382 7.652962 22 C 7.183364 9.437173 4.870684 3.508399 8.254236 23 C 7.121629 9.322992 5.081259 2.595483 8.092792 24 C 6.330756 8.476991 4.247755 3.511521 7.298132 25 C 5.517774 7.689124 2.868503 4.834467 6.619264 26 C 4.024355 4.287815 4.429086 11.333670 4.617030 27 C 4.372397 4.324775 5.201064 11.518750 4.693300 28 C 5.442097 4.869216 6.552433 12.836609 5.519270 29 C 6.135272 5.351695 7.218098 13.914618 6.206417 30 C 5.893334 5.317948 6.687391 13.771190 6.148708 31 C 4.906091 4.807183 5.354909 12.545094 5.404218 32 H 2.098215 2.150215 6.342864 9.564101 1.080494 33 H 3.232648 2.146600 6.114367 12.199566 3.145692 34 H 3.202236 4.927491 1.966936 8.146776 4.305330 35 H 5.104494 6.116479 3.317561 10.935908 6.145195 36 H 6.901399 8.940248 3.346980 7.715124 8.209280 37 H 6.826984 9.047492 4.063647 5.635275 8.037913 38 H 7.997749 10.237941 5.828311 3.487438 9.038854 39 H 6.603376 8.626154 4.888791 3.493178 7.444680 40 H 5.139318 7.188671 2.523417 5.649304 6.209859 41 H 4.155192 4.372978 4.953636 10.722329 4.479337 42 H 7.073281 6.061228 8.293274 14.919004 7.018067 43 H 6.690717 6.008198 7.443073 14.676153 6.926336 44 H 3.255769 3.979196 4.044514 10.890357 4.123805 45 H 2.502195 4.191025 2.731034 9.126945 3.740114 46 H 5.628959 6.876464 3.004064 9.653220 6.615566 47 H 6.645650 7.868860 3.484526 10.566691 7.719459 48 H 6.080901 6.860937 4.186633 11.334631 6.941924 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335048 1.553700 0.000000 14 C 4.762289 2.551281 1.564316 0.000000 15 C 5.832528 3.921638 2.558873 1.535388 0.000000 16 C 5.436219 2.965922 2.521943 1.506184 2.487804 17 C 7.210465 4.769491 4.812005 3.916855 4.687002 18 C 6.649017 4.352017 4.261483 3.669977 4.361558 19 C 10.301139 8.900610 8.905053 8.915002 9.277666 20 C 7.345717 5.317531 5.269167 4.933198 5.495958 21 C 8.312707 6.334483 6.497553 6.138750 6.788600 22 C 9.181252 7.409102 7.562016 7.335804 7.902925 23 C 9.185246 7.609011 7.601139 7.532385 7.942871 24 C 8.317243 6.786423 6.583918 6.592429 6.877386 25 C 7.354820 5.599126 5.334699 5.232527 5.566729 26 C 3.216460 2.511381 1.526214 2.538026 3.006607 27 C 3.576530 3.563398 2.531940 3.630150 3.686232 28 C 4.216907 4.698323 3.806015 4.781102 4.692894 29 C 4.543100 5.059325 4.349490 5.134534 5.135796 30 C 4.259465 4.380694 3.848675 4.428377 4.669330 31 C 3.604032 3.107281 2.563102 3.124890 3.632410 32 H 3.128629 4.454069 5.201109 6.624740 7.603788 33 H 1.080631 2.860859 3.519079 4.817725 5.829447 34 H 4.300694 2.633961 1.925157 2.514950 3.107315 35 H 4.893976 2.756402 2.167181 1.092588 2.155763 36 H 8.136153 5.727761 5.871014 4.953766 5.687184 37 H 8.550367 6.477472 6.781762 6.302595 7.069204 38 H 10.009048 8.260523 8.517906 8.265965 8.884865 39 H 8.570485 7.253264 6.931581 7.069097 7.214386 40 H 6.821145 5.133817 4.631686 4.609491 4.785495 41 H 3.857942 3.799343 2.721949 3.871905 3.835834 42 H 5.366756 6.103511 5.432286 6.186890 6.105127 43 H 4.927934 5.063786 4.697642 5.102188 5.382953 44 H 2.751294 1.090912 2.188851 2.817116 4.234470 45 H 3.312673 1.090596 2.180958 2.755735 4.191775 46 H 5.994955 4.213038 2.775189 2.167290 1.091779 47 H 6.796042 4.718853 3.511428 2.173522 1.092623 48 H 5.799527 4.243879 2.822652 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736844 6.615144 5.704508 0.000000 20 C 3.596087 2.537545 1.474781 4.229832 0.000000 21 C 4.716974 3.036163 2.503733 3.720638 1.399606 22 C 5.972831 4.412454 3.775678 2.454074 2.420639 23 C 6.317489 5.203862 4.268399 1.436124 2.793710 24 C 5.537283 4.937725 3.764166 2.455450 2.420117 25 C 4.154425 3.755276 2.486270 3.722424 1.399143 26 C 3.866664 6.242889 5.754612 10.281930 6.760438 27 C 4.885348 7.247016 6.567746 10.532136 7.383048 28 C 6.141401 8.539980 7.921682 11.870667 8.765021 29 C 6.585693 8.989287 8.557561 12.909189 9.551821 30 C 5.872032 8.206547 7.956219 12.714926 9.086098 31 C 4.524480 6.840040 6.597475 11.468011 7.751223 32 H 6.774320 7.957664 7.052850 8.817781 7.121570 33 H 5.701591 7.617260 7.188104 11.214176 8.035755 34 H 2.487024 4.230357 3.210628 7.090607 3.800891 35 H 2.119609 4.263432 4.327904 9.794816 5.699087 36 H 3.490989 1.079658 2.207288 6.609307 2.937700 37 H 4.822165 2.755154 2.728328 4.586172 2.159835 38 H 6.860846 5.079867 4.649977 2.672742 3.404138 39 H 6.179309 5.874425 4.633320 2.675162 3.403462 40 H 3.774507 4.019702 2.683994 4.596741 2.149219 41 H 4.908749 7.154325 6.300321 9.778813 6.929023 42 H 7.651472 10.057414 9.635884 13.929379 10.624354 43 H 6.513393 8.760470 8.651379 13.601943 9.856088 44 H 3.364958 5.100243 4.956962 9.801724 6.065843 45 H 2.568505 3.917432 3.500305 8.041164 4.420142 46 H 2.772270 4.813587 4.207722 8.592632 5.106695 47 H 2.698931 4.504256 4.415918 9.460099 5.607690 48 H 3.440135 5.718216 5.414469 10.252820 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013342 9.053798 9.017378 7.926553 6.721305 27 C 8.694439 9.601440 9.366920 8.164323 7.084949 28 C 10.077666 10.985426 10.729318 9.507196 8.451349 29 C 10.826239 11.833649 11.705049 10.538847 9.401723 30 C 10.295044 11.402332 11.435763 10.363483 9.137733 31 C 8.936952 10.068069 10.160362 9.137817 7.880385 32 H 7.866736 8.298205 8.033230 7.295569 6.810015 33 H 9.035104 9.989351 10.047223 9.157423 8.112813 34 H 5.114271 5.997741 5.838531 4.730262 3.554167 35 H 6.792630 8.061670 8.388935 7.537088 6.164094 36 H 2.942399 4.260642 5.270334 5.276470 4.277083 37 H 1.084686 2.134242 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392271 2.143893 1.083593 41 H 8.259334 9.051470 8.684884 7.429741 6.452035 42 H 11.904662 12.901158 12.745068 11.559505 10.443924 43 H 11.017393 12.176834 12.294169 11.268707 10.010346 44 H 7.000576 8.154997 8.480592 7.728948 6.503482 45 H 5.335906 6.428323 6.731707 6.032315 4.856101 46 H 6.466305 7.451894 7.321332 6.158950 4.928242 47 H 6.815229 7.969927 8.110029 7.133857 5.818999 48 H 7.846046 8.947728 8.940582 7.825821 6.543767 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593565 5.534356 6.330484 7.105615 7.152856 33 H 3.019772 3.469954 3.845124 3.858312 3.447574 34 H 3.197825 3.606702 4.991609 5.875736 5.636248 35 H 2.754180 4.036328 4.995207 5.050250 4.094280 36 H 7.295975 8.321794 9.609464 10.027795 9.200216 37 H 8.305079 9.126367 10.494381 11.127894 10.472531 38 H 10.023841 10.615976 12.000505 12.818275 12.341290 39 H 8.158837 8.213213 9.504282 10.629236 10.594859 40 H 5.918588 6.168097 7.513226 8.512956 8.339934 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975959 4.909027 4.966077 4.040702 45 H 3.460737 4.470272 5.690244 6.117328 5.424888 46 H 3.333218 3.681705 4.778963 5.486069 5.257817 47 H 4.013774 4.746855 5.674717 6.000379 5.437272 48 H 2.671085 3.207117 3.963385 4.282205 3.889808 31 32 33 34 35 31 C 0.000000 32 H 6.445917 0.000000 33 H 2.996480 4.159736 0.000000 34 H 4.437077 4.940141 4.869719 0.000000 35 H 2.818409 7.125874 4.747581 3.513631 0.000000 36 H 7.836496 8.765780 8.550649 5.269033 5.208829 37 H 9.093243 8.317968 9.210084 5.642279 6.802841 38 H 10.992922 9.038572 10.823503 7.017102 8.929197 39 H 9.444460 7.353218 9.433101 5.014681 8.076475 40 H 7.139829 6.469254 7.535007 2.781734 5.624272 41 H 3.366509 5.177397 4.032932 3.162784 4.519469 42 H 3.386875 7.870654 4.620456 6.928485 6.058368 43 H 2.134827 7.948886 3.989406 6.558163 4.566265 44 H 2.807693 5.157416 2.724684 3.622857 2.577270 45 H 4.108365 4.585923 3.808686 2.526587 3.065615 46 H 4.264087 7.361917 6.146338 2.675823 3.060784 47 H 4.441071 8.569704 6.762595 3.924973 2.517526 48 H 3.087262 7.838005 5.632233 3.766530 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338925 0.000000 38 H 4.728218 2.460336 0.000000 39 H 6.286960 4.955021 4.298851 0.000000 40 H 4.741857 4.295193 4.955271 2.475047 0.000000 41 H 8.230036 8.803069 10.088280 7.376092 5.490745 42 H 11.091922 12.211046 13.890094 11.609650 9.535632 43 H 9.704483 11.110624 13.083694 11.552923 9.254520 44 H 5.990890 6.998238 8.950600 8.256174 6.085159 45 H 4.823653 5.433684 7.239522 6.611008 4.565602 46 H 5.825014 6.905019 8.480403 6.379171 4.037532 47 H 5.396758 7.009149 8.906357 7.543298 5.144480 48 H 6.716256 8.127396 9.939378 8.087556 5.699672 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962424 4.521264 0.000000 45 H 4.539021 7.172131 6.078913 1.773605 0.000000 46 H 3.520156 6.447662 6.092938 4.761684 4.400300 47 H 4.914615 6.921816 6.018946 4.921168 4.846926 48 H 3.562723 5.185049 4.589824 4.430093 4.751004 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988078126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563578460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000056 0.000008 -0.000024 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3431 1991. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000457 0.000000384 0.000000079 2 9 0.000000407 0.000000912 0.000000464 3 9 0.000000153 0.000000715 -0.000000182 4 8 0.000000251 0.000000197 -0.000000417 5 7 0.000000588 0.000000214 0.000000225 6 7 0.000000628 -0.000000126 0.000000517 7 7 0.000000479 -0.000000080 0.000000941 8 7 -0.000000222 -0.000000472 0.000000540 9 7 -0.000000145 -0.000002035 -0.000001025 10 6 0.000000632 -0.000000577 0.000000563 11 6 0.000000214 -0.000000090 0.000000843 12 6 -0.000000105 -0.000000079 0.000000195 13 6 -0.000000167 0.000000511 0.000000278 14 6 -0.000000232 0.000000352 -0.000000202 15 6 -0.000000222 0.000000661 -0.000000059 16 6 0.000000154 0.000000229 -0.000000122 17 6 0.000000222 -0.000000283 -0.000000246 18 6 0.000000199 -0.000000126 -0.000000558 19 6 -0.000000268 -0.000001105 -0.000001288 20 6 -0.000000322 -0.000000630 -0.000000291 21 6 -0.000000195 -0.000000846 -0.000000681 22 6 0.000000209 -0.000001454 -0.000000438 23 6 -0.000000239 -0.000001452 -0.000000691 24 6 -0.000000062 -0.000001081 -0.000000811 25 6 -0.000000120 -0.000000731 -0.000000571 26 6 -0.000000273 0.000000752 -0.000000006 27 6 0.000000000 0.000000624 0.000000069 28 6 -0.000000332 0.000000923 0.000000726 29 6 -0.000000057 0.000001271 0.000000317 30 6 -0.000000028 0.000001150 0.000000851 31 6 -0.000000164 0.000000847 0.000000520 32 1 0.000000379 -0.000000602 0.000000411 33 1 0.000000396 0.000000346 0.000000785 34 1 -0.000000228 -0.000000186 0.000000201 35 1 0.000000072 0.000000690 0.000000255 36 1 0.000000107 -0.000000340 -0.000000114 37 1 0.000000031 -0.000000844 -0.000000309 38 1 0.000000026 -0.000001452 -0.000000662 39 1 -0.000000393 -0.000001081 -0.000000877 40 1 -0.000000198 -0.000000488 -0.000000577 41 1 -0.000000086 0.000000441 -0.000000019 42 1 -0.000000036 0.000001397 0.000000453 43 1 0.000000107 0.000001310 0.000000762 44 1 0.000000174 0.000000193 0.000000574 45 1 0.000000264 -0.000000017 0.000000518 46 1 -0.000000372 0.000000475 -0.000000441 47 1 -0.000000405 0.000000692 -0.000000285 48 1 -0.000000362 0.000000891 -0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002035 RMS 0.000000589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000599 RMS 0.000000107 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= -1.63D-09 DEPred=-1.58D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00024 0.00245 0.00399 0.00447 Eigenvalues --- 0.00469 0.00653 0.00738 0.00980 0.01231 Eigenvalues --- 0.01346 0.01395 0.01552 0.01664 0.01752 Eigenvalues --- 0.01787 0.01918 0.01958 0.02017 0.02047 Eigenvalues --- 0.02111 0.02132 0.02171 0.02223 0.02230 Eigenvalues --- 0.02248 0.02269 0.02423 0.02549 0.02774 Eigenvalues --- 0.02927 0.03020 0.03526 0.03599 0.03917 Eigenvalues --- 0.04395 0.04631 0.04992 0.05245 0.05353 Eigenvalues --- 0.05519 0.05826 0.05981 0.06383 0.06653 Eigenvalues --- 0.07374 0.07634 0.08035 0.08993 0.10311 Eigenvalues --- 0.10866 0.12017 0.12229 0.13113 0.14070 Eigenvalues --- 0.14182 0.14378 0.14750 0.14910 0.15257 Eigenvalues --- 0.15341 0.15529 0.15787 0.16044 0.16166 Eigenvalues --- 0.16424 0.16534 0.17380 0.17794 0.18571 Eigenvalues --- 0.19050 0.19973 0.20476 0.20810 0.21151 Eigenvalues --- 0.21636 0.22255 0.22428 0.22993 0.23732 Eigenvalues --- 0.24045 0.24141 0.24496 0.24972 0.26412 Eigenvalues --- 0.26791 0.27176 0.28351 0.29237 0.29704 Eigenvalues --- 0.30238 0.30869 0.31784 0.32712 0.32782 Eigenvalues --- 0.33040 0.33973 0.34182 0.34473 0.34809 Eigenvalues --- 0.35097 0.35143 0.35297 0.35494 0.35568 Eigenvalues --- 0.35665 0.35917 0.36034 0.36565 0.36872 Eigenvalues --- 0.37037 0.37324 0.38247 0.38402 0.39249 Eigenvalues --- 0.41144 0.41470 0.41603 0.42088 0.43639 Eigenvalues --- 0.44172 0.45740 0.45948 0.46310 0.46985 Eigenvalues --- 0.47658 0.48000 0.48321 0.49702 0.50028 Eigenvalues --- 0.51112 0.52851 0.54288 0.55357 0.57663 Eigenvalues --- 0.62368 0.64117 1.26035 Eigenvalue 1 is 5.06D-10 Eigenvector: D67 D65 D76 D63 D19 1 0.23999 0.23401 -0.22598 0.20074 0.16145 D16 D108 D75 D34 D74 1 0.15872 0.15588 -0.15295 -0.14708 -0.14321 En-DIIS/RFO-DIIS IScMMF= 0 using points: 202 201 200 199 198 RFO step: Lambda=-6.00283203D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.31900 0.00787 -0.09880 0.28237 0.48956 Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00001 0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78693 0.00000 0.00000 0.00001 0.00001 2.78694 R32 2.71388 0.00000 0.00000 -0.00002 -0.00002 2.71386 R33 2.64487 0.00000 0.00000 0.00001 0.00000 2.64488 R34 2.64400 0.00000 0.00000 0.00001 0.00000 2.64400 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61832 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00001 0.00000 2.63558 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86723 0.00000 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-0.00002 -0.00002 -0.00871 D124 -3.13967 0.00000 0.00000 0.00001 0.00001 -3.13966 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 0.000044 0.000004 NO Predicted change in Energy=-1.899628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988496 7.925212 6.666785 2 9 0 -2.032099 10.800165 2.837353 3 9 0 2.387652 9.510053 -0.021428 4 8 0 1.075919 8.398745 4.442656 5 7 0 1.120312 11.153871 5.092954 6 7 0 2.125761 10.891025 5.957535 7 7 0 2.739742 12.499675 4.489575 8 7 0 -0.505163 7.357778 6.483466 9 7 0 3.779358 4.284862 11.994611 10 6 0 3.068362 11.722602 5.555536 11 6 0 1.508213 12.107770 4.225906 12 6 0 -0.107274 10.392731 5.135224 13 6 0 -0.066061 9.168056 4.179995 14 6 0 -1.360500 8.308974 4.362955 15 6 0 -1.357679 7.090986 3.428126 16 6 0 -1.491113 7.853096 5.792537 17 6 0 -2.205369 7.240703 8.035386 18 6 0 -0.886398 7.012480 7.763397 19 6 0 2.993032 4.750032 11.280869 20 6 0 0.113060 6.437976 8.683190 21 6 0 -0.104062 6.415660 10.065674 22 6 0 0.834612 5.860798 10.920533 23 6 0 2.016608 5.324432 10.398213 24 6 0 2.249154 5.351212 9.019364 25 6 0 1.301631 5.904924 8.172540 26 6 0 0.048612 9.657481 2.738933 27 6 0 1.174549 9.344529 1.979892 28 6 0 1.292237 9.826307 0.686072 29 6 0 0.322404 10.622723 0.099420 30 6 0 -0.806451 10.941907 0.845688 31 6 0 -0.921989 10.458218 2.137347 32 1 0 4.026171 11.775259 6.052823 33 1 0 0.868672 12.478470 3.437661 34 1 0 0.945584 7.984854 5.312619 35 1 0 -2.220459 8.939555 4.125070 36 1 0 -2.753209 7.027936 8.941065 37 1 0 -1.004665 6.851667 10.484425 38 1 0 0.662261 5.848757 11.990653 39 1 0 3.167278 4.937625 8.617999 40 1 0 1.476147 5.923256 7.103248 41 1 0 1.956072 8.733243 2.410571 42 1 0 0.450946 10.982917 -0.913991 43 1 0 -1.596956 11.561078 0.438648 44 1 0 -0.943585 11.046136 4.882746 45 1 0 -0.223664 10.055703 6.165886 46 1 0 -0.469849 6.482204 3.610131 47 1 0 -2.246593 6.478316 3.596331 48 1 0 -1.352076 7.411047 2.383768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883094 0.000000 3 F 8.726218 5.419522 0.000000 4 O 4.657301 4.243064 4.783691 0.000000 5 N 5.457425 3.892369 5.519528 2.831179 0.000000 6 N 5.954385 5.199191 6.141959 3.099756 1.351857 7 N 7.647135 5.328099 5.423187 4.425849 2.190390 8 N 2.553924 5.241727 7.437359 2.783584 4.357294 9 N 9.351028 12.652177 13.176671 9.014690 10.093893 10 C 7.234678 5.852701 6.038316 4.031917 2.081426 11 C 6.608485 4.021407 5.055828 3.740418 1.346166 12 C 4.090938 3.025089 5.796105 2.419830 1.445022 13 C 4.033536 2.886481 4.877461 1.401766 2.486853 14 C 2.846977 2.997422 5.891862 2.439374 3.844575 15 C 3.720808 3.816001 5.637269 2.943111 5.041738 16 C 1.735415 4.208443 7.182793 2.951197 4.266623 17 C 1.718985 6.302329 9.547672 5.001561 5.918695 18 C 2.540561 6.318631 8.806859 4.098748 5.320645 19 C 8.194523 11.539021 12.278688 7.984333 9.099809 20 C 3.987155 7.602908 9.506933 4.770098 6.011989 21 C 4.706501 8.671207 10.841288 6.078101 6.976939 22 C 6.080488 9.897130 11.638535 6.961486 7.877748 23 C 6.763037 10.175573 11.235035 6.767936 7.932936 24 C 6.292303 9.286414 9.952440 5.622294 7.096607 25 C 4.975344 7.971284 9.017622 4.492452 6.088364 26 C 5.258593 2.375873 3.621110 2.354240 2.988166 27 C 6.427471 3.624460 2.346124 2.639971 3.601085 28 C 7.596563 4.077698 1.341829 4.024507 4.605713 29 C 7.833831 3.615445 2.349019 4.937365 5.084698 30 C 6.909916 2.342868 3.606160 4.790529 4.668684 31 C 5.585909 1.356201 4.063625 3.680695 3.659308 32 H 8.025295 6.927676 6.686735 4.764187 3.122738 33 H 6.785068 3.404636 4.804591 4.206795 2.134919 34 H 4.161047 4.787433 5.732176 0.972177 3.181422 35 H 2.842374 2.270587 6.225239 3.355509 4.123196 36 H 2.456178 7.211450 10.626177 6.064406 6.843644 37 H 4.434237 8.667409 11.355517 6.574591 7.217510 38 H 6.781096 10.749834 12.675652 7.977832 8.713914 39 H 7.115228 9.737493 9.805845 5.812626 7.433554 40 H 4.912369 7.368168 8.028509 3.656088 5.614912 41 H 6.573966 4.512186 2.589269 2.239627 3.708518 42 H 8.868342 4.502388 2.591685 5.980151 6.046541 43 H 7.344767 2.553845 4.505050 5.759921 5.404805 44 H 4.135774 2.330021 6.124346 3.358683 2.077369 45 H 3.526215 3.860543 6.737919 2.721020 2.040447 46 H 4.215328 4.656458 5.524617 2.599158 5.152848 47 H 3.474423 4.393227 6.614819 3.929809 5.952877 48 H 4.613726 3.486301 4.916946 3.333125 5.240336 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436462 6.398759 0.000000 9 N 9.100663 11.175398 7.627100 0.000000 10 C 1.319704 1.359451 5.716889 9.863426 0.000000 11 C 2.204625 1.319006 5.631401 11.256499 2.085746 12 C 2.431242 3.600219 3.344699 9.973122 3.468412 13 C 3.306411 4.366699 2.962414 9.985041 4.271115 14 C 4.622086 5.864298 2.476478 10.042599 5.717510 15 C 5.742174 6.868002 3.183248 10.375363 6.750376 16 C 4.726310 6.417830 1.301853 8.886837 5.984819 17 C 6.033324 8.042617 2.304964 7.760761 7.351824 18 C 5.232337 7.346844 1.379418 6.863844 6.534525 19 C 8.173239 10.307415 6.484811 1.159362 9.022297 20 C 5.595516 7.824964 2.463132 5.389170 6.814931 21 C 6.471306 8.728994 3.725679 4.831361 7.653055 22 C 7.183425 9.437236 4.870678 3.508382 8.254306 23 C 7.121692 9.323039 5.081247 2.595473 8.092854 24 C 6.330841 8.477039 4.247746 3.511513 7.298207 25 C 5.517848 7.689158 2.868494 4.834455 6.619322 26 C 4.024373 4.287773 4.429089 11.333626 4.617019 27 C 4.372425 4.324730 5.201038 11.518675 4.693292 28 C 5.442124 4.869169 6.552409 12.836528 5.519260 29 C 6.135275 5.351629 7.218087 13.914546 6.206386 30 C 5.893338 5.317898 6.687398 13.771143 6.148685 31 C 4.906112 4.807161 5.354925 12.545064 5.404219 32 H 2.098216 2.150215 6.342916 9.564090 1.080493 33 H 3.232649 2.146596 6.114396 12.199537 3.145690 34 H 3.202274 4.927475 1.966921 8.146731 4.305339 35 H 5.104487 6.116446 3.317573 10.935888 6.145178 36 H 6.901395 8.940258 3.346983 7.715117 8.209287 37 H 6.827058 9.047586 4.063658 5.635248 8.038004 38 H 7.997800 10.238008 5.828304 3.487417 9.038922 39 H 6.603468 8.626197 4.888783 3.493172 7.444755 40 H 5.139396 7.188689 2.523405 5.649296 6.209910 41 H 4.155209 4.372917 4.953591 10.722233 4.479314 42 H 7.073282 6.061160 8.293260 14.918923 7.018032 43 H 6.690717 6.008154 7.443089 14.676115 6.926313 44 H 3.255781 3.979228 4.044564 10.890346 4.123829 45 H 2.502193 4.191037 2.731099 9.126929 3.740122 46 H 5.628960 6.876398 3.003987 9.653164 6.615535 47 H 6.645658 7.868812 3.484478 10.566666 7.719441 48 H 6.080905 6.860870 4.186601 11.334591 6.941893 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335021 1.553702 0.000000 14 C 4.762262 2.551277 1.564310 0.000000 15 C 5.832487 3.921634 2.558867 1.535385 0.000000 16 C 5.436224 2.965942 2.521941 1.506184 2.487782 17 C 7.210490 4.769510 4.812003 3.916856 4.686986 18 C 6.649058 4.352059 4.261482 3.669969 4.361519 19 C 10.301140 8.900612 8.905020 8.914978 9.277625 20 C 7.345773 5.317583 5.269172 4.933198 5.495925 21 C 8.312787 6.334543 6.497564 6.138752 6.788569 22 C 9.181308 7.409140 7.562011 7.335797 7.902890 23 C 9.185288 7.609046 7.601131 7.532376 7.942836 24 C 8.317289 6.786473 6.583921 6.592428 6.877355 25 C 7.354855 5.599171 5.334700 5.232527 5.566699 26 C 3.216433 2.511395 1.526219 2.538013 3.006582 27 C 3.576508 3.563415 2.531938 3.630129 3.686193 28 C 4.216888 4.698343 3.806017 4.781086 4.692856 29 C 4.543060 5.059333 4.349489 5.134523 5.135769 30 C 4.259434 4.380704 3.848679 4.428371 4.669307 31 C 3.604023 3.107300 2.563112 3.124879 3.632380 32 H 3.128626 4.454070 5.201092 6.624727 7.603768 33 H 1.080630 2.860856 3.519038 4.817683 5.829383 34 H 4.300689 2.633980 1.925157 2.514943 3.107304 35 H 4.893950 2.756390 2.167178 1.092589 2.155766 36 H 8.136163 5.727761 5.871002 4.953765 5.687177 37 H 8.550452 6.477530 6.781775 6.302599 7.069176 38 H 10.009104 8.260556 8.517897 8.265955 8.884828 39 H 8.570528 7.253316 6.931587 7.069099 7.214360 40 H 6.821168 5.133863 4.631689 4.609493 4.785467 41 H 3.857907 3.799346 2.721938 3.871880 3.835802 42 H 5.366717 6.103518 5.432284 6.186879 6.105099 43 H 4.927907 5.063794 4.697645 5.102183 5.382931 44 H 2.751330 1.090916 2.188856 2.817100 4.234454 45 H 3.312687 1.090595 2.180945 2.755725 4.191762 46 H 5.994905 4.213026 2.775173 2.167278 1.091780 47 H 6.796005 4.718848 3.511422 2.173519 1.092624 48 H 5.799476 4.243876 2.822648 2.173367 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226343 1.365923 0.000000 19 C 7.736817 6.615132 5.704495 0.000000 20 C 3.596082 2.537545 1.474785 4.229814 0.000000 21 C 4.716973 3.036158 2.503742 3.720619 1.399609 22 C 5.972821 4.412448 3.775680 2.454061 2.420636 23 C 6.317476 5.203857 4.268396 1.436113 2.793704 24 C 5.537277 4.937728 3.764167 2.455438 2.420117 25 C 4.154420 3.755285 2.486273 3.722408 1.399145 26 C 3.866659 6.242889 5.754608 10.281893 6.760440 27 C 4.885324 7.246996 6.567716 10.532068 7.383022 28 C 6.141383 8.539966 7.921654 11.870593 8.764995 29 C 6.585686 8.989286 8.557547 12.909127 9.551808 30 C 5.872038 8.206561 7.956223 12.714888 9.086106 31 C 4.524486 6.840053 6.597485 11.467988 7.751240 32 H 6.774329 7.957691 7.052905 8.817803 7.121647 33 H 5.701588 7.617284 7.188137 11.214168 8.035800 34 H 2.487002 4.230334 3.210605 7.090565 3.800878 35 H 2.119619 4.263438 4.327905 9.794797 5.699093 36 H 3.490989 1.079654 2.207289 6.609297 2.937695 37 H 4.822168 2.755146 2.728340 4.586150 2.159838 38 H 6.860833 5.079857 4.649977 2.672730 3.404132 39 H 6.179305 5.874431 4.633321 2.675150 3.403461 40 H 3.774504 4.019715 2.683995 4.596728 2.149223 41 H 4.908711 7.154286 6.300270 9.778723 6.928974 42 H 7.651464 10.057412 9.635867 13.929309 10.624337 43 H 6.513406 8.760493 8.651392 13.601914 9.856104 44 H 3.364968 5.100251 4.956994 9.801726 6.065888 45 H 2.568520 3.917450 3.500352 8.041164 4.420198 46 H 2.772224 4.813547 4.207651 8.592566 5.106630 47 H 2.698906 4.504236 4.415869 9.460061 5.607649 48 H 3.440123 5.718209 5.414436 10.252773 6.540352 21 22 23 24 25 21 C 0.000000 22 C 1.385556 0.000000 23 C 2.408029 1.399150 0.000000 24 C 2.786654 2.423850 1.398578 0.000000 25 C 2.412629 2.787744 2.408689 1.386185 0.000000 26 C 8.013354 9.053793 9.017366 7.926547 6.721296 27 C 8.694423 9.601407 9.366877 8.164284 7.084909 28 C 10.077653 10.985394 10.729272 9.507151 8.451304 29 C 10.826240 11.833629 11.705014 10.538814 9.401691 30 C 10.295067 11.402336 11.435752 10.363473 9.137722 31 C 8.936982 10.068082 10.160365 9.137823 7.880389 32 H 7.866835 8.298283 8.033301 7.295652 6.810078 33 H 9.035177 9.989400 10.047254 9.157453 8.112832 34 H 5.114260 5.997718 5.838510 4.730256 3.554156 35 H 6.792640 8.061670 8.388932 7.537092 6.164099 36 H 2.942381 4.260630 5.270328 5.276473 4.277092 37 H 1.084684 2.134234 3.386439 3.871060 3.400020 38 H 2.148063 1.083978 2.155235 3.405046 3.871684 39 H 3.870661 3.405178 2.154722 1.084021 2.148195 40 H 3.393448 3.871322 3.392268 2.143892 1.083595 41 H 8.259294 9.051412 8.684819 7.429682 6.451974 42 H 11.904660 12.901134 12.745027 11.559464 10.443885 43 H 11.017426 12.176848 12.294167 11.268704 10.010343 44 H 7.000631 8.155034 8.480625 7.728993 6.503522 45 H 5.335969 6.428363 6.731741 6.032363 4.856146 46 H 6.466241 7.451828 7.321268 6.158890 4.928181 47 H 6.815187 7.969887 8.109990 7.133820 5.818966 48 H 7.846019 8.947694 8.940544 7.825785 6.543733 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406106 1.385615 0.000000 29 C 2.823772 2.428190 1.385286 0.000000 30 C 2.442388 2.786107 2.382128 1.390362 0.000000 31 C 1.394687 2.379194 2.721821 2.393475 1.384084 32 H 5.593553 5.534345 6.330468 7.105578 7.152829 33 H 3.019718 3.469904 3.845077 3.858245 3.447519 34 H 3.197827 3.606690 4.991599 5.875726 5.636245 35 H 2.754174 4.036319 4.995204 5.050254 4.094286 36 H 7.295968 8.321768 9.609445 10.027790 9.200226 37 H 8.305096 9.126359 10.494378 11.127907 10.472564 38 H 10.023835 10.615941 12.000472 12.818256 12.341294 39 H 8.158831 8.213175 9.504233 10.629197 10.594845 40 H 5.918575 6.168051 7.513174 8.512915 8.339914 41 H 2.144864 1.081635 2.146943 3.403003 3.867634 42 H 3.906726 3.403303 2.146094 1.083173 2.163146 43 H 3.409235 3.869077 3.379066 2.163221 1.083490 44 H 2.740210 3.975993 4.909069 4.966107 4.040731 45 H 3.460740 4.470271 5.690250 6.117329 5.424897 46 H 3.333191 3.681661 4.778921 5.486041 5.257793 47 H 4.013750 4.746817 5.674678 6.000354 5.437250 48 H 2.671054 3.207071 3.963337 4.282171 3.889777 31 32 33 34 35 31 C 0.000000 32 H 6.445916 0.000000 33 H 2.996448 4.159733 0.000000 34 H 4.437083 4.940150 4.869699 0.000000 35 H 2.818404 7.125857 4.747545 3.513625 0.000000 36 H 7.836503 8.765787 8.550661 5.269002 5.208831 37 H 9.093281 8.318063 9.210168 5.642266 6.802855 38 H 10.992935 9.038647 10.823556 7.017073 8.929194 39 H 9.444464 7.353303 9.433124 5.014685 8.076482 40 H 7.139825 6.469309 7.535011 2.781733 5.624278 41 H 3.366515 5.177371 4.032874 3.162760 4.519456 42 H 3.386876 7.870612 4.620394 6.928472 6.058372 43 H 2.134821 7.948861 3.989361 6.558161 4.566272 44 H 2.807727 5.157438 2.724725 3.622871 2.577240 45 H 4.108382 4.585930 3.808702 2.526583 3.065601 46 H 4.264060 7.361886 6.146266 2.675794 3.060779 47 H 4.441039 8.569687 6.762537 3.924959 2.517528 48 H 3.087223 7.837975 5.632156 3.766519 2.474380 36 37 38 39 40 36 H 0.000000 37 H 2.338896 0.000000 38 H 4.728201 2.460324 0.000000 39 H 6.286966 4.955019 4.298845 0.000000 40 H 4.741871 4.295199 4.955269 2.475048 0.000000 41 H 8.229991 8.803034 10.088220 7.376035 5.490681 42 H 11.091917 12.211057 13.890072 11.609601 9.535582 43 H 9.704504 11.110670 13.083711 11.552914 9.254507 44 H 5.990878 6.998293 8.950632 8.256222 6.085197 45 H 4.823650 5.433746 7.239556 6.611057 4.565647 46 H 5.824982 6.904958 8.480335 6.379119 4.037473 47 H 5.396751 7.009109 8.906314 7.543267 5.144449 48 H 6.716256 8.127376 9.939343 8.087522 5.699637 41 42 43 44 45 41 H 0.000000 42 H 4.287091 0.000000 43 H 4.950670 2.521469 0.000000 44 H 4.457480 5.962456 4.521291 0.000000 45 H 4.539002 7.172133 6.078926 1.773609 0.000000 46 H 3.520115 6.447632 6.092916 4.761664 4.400271 47 H 4.914583 6.921789 6.018925 4.921146 4.846912 48 H 3.562691 5.185013 4.589794 4.430082 4.750993 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773426 1.772134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329291 0.0729434 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6002345827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5577844549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000026 -0.000004 0.000017 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 3519 3441. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000206 -0.000000349 -0.000002701 2 9 0.000000236 0.000000819 -0.000000164 3 9 0.000000562 0.000000559 -0.000001404 4 8 -0.000003047 -0.000000651 0.000002320 5 7 -0.000003931 0.000001894 -0.000000426 6 7 0.000002652 0.000000731 -0.000000774 7 7 0.000003739 0.000003075 0.000002802 8 7 -0.000002943 0.000000973 -0.000000805 9 7 -0.000001627 -0.000001396 -0.000002851 10 6 -0.000000280 -0.000002689 0.000001580 11 6 -0.000002434 -0.000004030 -0.000000810 12 6 -0.000000147 -0.000002737 -0.000001204 13 6 0.000000929 0.000003967 -0.000004045 14 6 -0.000000414 -0.000003073 0.000002141 15 6 0.000000800 0.000000302 -0.000002095 16 6 -0.000003319 0.000004423 0.000000396 17 6 0.000006180 0.000001499 -0.000004218 18 6 0.000000708 -0.000002330 0.000008091 19 6 0.000005924 -0.000006008 0.000005740 20 6 0.000000008 -0.000001396 -0.000001972 21 6 -0.000001500 0.000004076 -0.000006005 22 6 0.000000937 -0.000004217 0.000000525 23 6 -0.000001305 0.000000362 -0.000004015 24 6 0.000000834 0.000001306 -0.000000359 25 6 -0.000004619 -0.000002430 -0.000002202 26 6 -0.000000340 -0.000000396 0.000001810 27 6 -0.000000401 0.000002320 0.000000082 28 6 -0.000000464 0.000002050 0.000005005 29 6 -0.000000171 -0.000001065 -0.000001435 30 6 -0.000001538 0.000000491 0.000000705 31 6 0.000005046 0.000000761 0.000002981 32 1 0.000000607 -0.000000364 0.000000614 33 1 0.000000086 0.000000666 0.000000868 34 1 0.000000883 0.000000306 -0.000001802 35 1 0.000000495 0.000000172 0.000001125 36 1 -0.000001476 -0.000001549 0.000002027 37 1 -0.000001310 -0.000001227 -0.000000422 38 1 0.000000119 -0.000001137 0.000001653 39 1 0.000000427 -0.000001109 -0.000001145 40 1 -0.000000383 -0.000000103 0.000000649 41 1 -0.000000811 0.000000363 -0.000001017 42 1 -0.000000290 0.000002465 -0.000000206 43 1 -0.000000609 0.000002617 -0.000000156 44 1 0.000003550 0.000000100 0.000000938 45 1 0.000000319 0.000001292 0.000001653 46 1 -0.000001296 0.000000070 -0.000001753 47 1 -0.000000072 0.000000682 -0.000000753 48 1 -0.000000520 -0.000000087 0.000001036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008091 RMS 0.000002275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007786 RMS 0.000001274 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= 1.22D-09 DEPred=-1.90D-11 R=-6.45D+01 Trust test=-6.45D+01 RLast= 2.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00086 0.00331 0.00365 0.00430 Eigenvalues --- 0.00479 0.00600 0.00833 0.00873 0.01135 Eigenvalues --- 0.01364 0.01451 0.01588 0.01673 0.01725 Eigenvalues --- 0.01779 0.01834 0.01980 0.01988 0.02107 Eigenvalues --- 0.02138 0.02146 0.02173 0.02185 0.02238 Eigenvalues --- 0.02267 0.02326 0.02413 0.02526 0.02565 Eigenvalues --- 0.02843 0.03096 0.03348 0.03895 0.03996 Eigenvalues --- 0.04492 0.04601 0.05037 0.05112 0.05277 Eigenvalues --- 0.05488 0.05552 0.05807 0.06212 0.06563 Eigenvalues --- 0.07411 0.07831 0.07965 0.08302 0.10171 Eigenvalues --- 0.10854 0.12219 0.12540 0.13267 0.13711 Eigenvalues --- 0.14265 0.14523 0.14820 0.14902 0.15173 Eigenvalues --- 0.15397 0.15582 0.15652 0.16026 0.16240 Eigenvalues --- 0.16264 0.16626 0.17102 0.17938 0.18742 Eigenvalues --- 0.19145 0.19873 0.20657 0.21087 0.21305 Eigenvalues --- 0.21678 0.22134 0.22437 0.23148 0.23172 Eigenvalues --- 0.23740 0.24087 0.24898 0.25790 0.26227 Eigenvalues --- 0.26621 0.27613 0.27717 0.29265 0.29623 Eigenvalues --- 0.30028 0.31022 0.31771 0.32050 0.32995 Eigenvalues --- 0.33289 0.33915 0.34224 0.34527 0.34829 Eigenvalues --- 0.34954 0.35067 0.35306 0.35415 0.35519 Eigenvalues --- 0.35673 0.35870 0.36185 0.36540 0.36622 Eigenvalues --- 0.36878 0.37435 0.37736 0.38469 0.39112 Eigenvalues --- 0.39827 0.40754 0.41651 0.41836 0.43307 Eigenvalues --- 0.43662 0.45440 0.46206 0.46296 0.46991 Eigenvalues --- 0.47733 0.48215 0.48750 0.49608 0.50089 Eigenvalues --- 0.50231 0.50973 0.53317 0.54880 0.57250 Eigenvalues --- 0.60210 0.63114 1.25612 Eigenvalue 1 is 9.35D-10 Eigenvector: D65 D67 D63 D66 D68 1 -0.29436 -0.27817 -0.26227 -0.19500 -0.17882 D60 D61 D57 D64 D58 1 -0.16941 -0.16807 -0.16337 -0.16291 -0.16202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 203 202 201 200 199 RFO step: Lambda=-8.01321693D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00673 0.17422 0.00726 0.46946 0.34233 Iteration 1 RMS(Cart)= 0.00004529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00001 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 -0.00001 0.00000 -0.00001 2.93607 R19 2.06153 0.00000 -0.00001 0.00000 -0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78694 0.00000 -0.00001 0.00000 -0.00001 2.78693 R32 2.71386 0.00001 0.00002 0.00000 0.00002 2.71388 R33 2.64488 0.00000 -0.00001 0.00000 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61832 0.00001 0.00001 0.00000 0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63558 0.00000 -0.00001 0.00000 -0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00001 0.00000 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95884 0.00000 0.00001 0.00000 0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95483 0.00000 0.00001 0.00000 0.00001 1.95484 A16 1.90604 0.00000 -0.00002 0.00000 -0.00002 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91800 0.00000 0.00002 0.00000 0.00002 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92924 0.00000 -0.00001 0.00000 -0.00001 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 -0.00001 0.00000 -0.00001 1.90680 A26 1.92700 0.00000 0.00001 0.00000 0.00001 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91553 0.00000 0.00002 0.00000 0.00002 1.91556 A31 1.90362 0.00000 -0.00001 0.00000 -0.00001 1.90362 A32 1.88923 0.00000 -0.00001 0.00000 -0.00001 1.88922 A33 1.92019 0.00000 0.00002 0.00000 0.00002 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 0.00000 0.00000 -0.00001 1.89504 A38 1.89195 0.00000 -0.00001 0.00000 -0.00001 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00000 0.00000 0.00001 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92614 0.00000 0.00001 0.00000 0.00001 1.92615 A43 2.11201 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99305 0.00000 -0.00001 0.00000 -0.00001 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00001 0.00000 0.00001 2.20845 A48 2.11429 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00001 0.00000 0.00001 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 -0.00001 0.00000 -0.00001 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07572 0.00000 -0.00001 0.00000 -0.00001 2.07571 A74 2.13633 0.00000 0.00001 0.00000 0.00001 2.13634 A75 2.06360 0.00000 0.00000 0.00000 -0.00001 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 -0.00001 0.00000 -0.00001 2.05092 A83 2.14729 0.00000 0.00001 0.00000 0.00001 2.14730 A84 3.14009 0.00000 0.00001 0.00000 0.00001 3.14010 A85 3.14380 0.00000 0.00002 0.00000 0.00002 3.14382 D1 -0.00065 0.00000 0.00001 0.00000 0.00001 -0.00064 D2 3.12912 0.00000 -0.00001 0.00000 0.00000 3.12912 D3 0.00841 0.00000 -0.00001 0.00000 -0.00001 0.00840 D4 -3.11026 0.00000 0.00002 0.00000 0.00002 -3.11024 D5 1.21054 0.00000 -0.00004 0.00000 -0.00004 1.21050 D6 -0.90688 0.00000 -0.00004 0.00000 -0.00004 -0.90692 D7 -3.00539 0.00000 -0.00005 0.00000 -0.00005 -3.00544 D8 0.00666 0.00000 0.00001 0.00000 0.00001 0.00667 D9 3.08186 0.00000 0.00003 0.00000 0.00004 3.08190 D10 -0.00843 0.00000 -0.00002 0.00000 -0.00002 -0.00845 D11 3.13697 0.00000 0.00001 0.00000 0.00001 3.13698 D12 -3.07597 0.00000 -0.00004 0.00000 -0.00005 -3.07602 D13 0.06943 0.00000 -0.00002 0.00000 -0.00002 0.06941 D14 -1.60702 0.00000 0.00002 0.00000 0.00002 -1.60700 D15 2.53408 0.00000 0.00003 0.00000 0.00003 2.53411 D16 0.48827 0.00000 0.00004 0.00000 0.00004 0.48832 D17 1.45342 0.00000 0.00005 0.00000 0.00005 1.45347 D18 -0.68867 0.00000 0.00006 0.00000 0.00006 -0.68860 D19 -2.73448 0.00000 0.00008 0.00000 0.00008 -2.73440 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13177 0.00000 -0.00001 0.00000 -0.00001 3.13176 D22 -0.00181 0.00000 -0.00001 0.00000 -0.00001 -0.00182 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13647 D24 0.00605 0.00000 0.00002 0.00000 0.00002 0.00606 D25 -3.13953 0.00000 -0.00001 0.00000 -0.00001 -3.13954 D26 -0.00732 0.00000 -0.00001 0.00000 0.00000 -0.00732 D27 -3.13698 0.00000 0.00001 0.00000 0.00001 -3.13697 D28 0.01421 0.00000 0.00000 0.00000 -0.00001 0.01421 D29 -3.13893 0.00000 -0.00003 0.00000 -0.00003 -3.13896 D30 0.92560 0.00000 0.00000 0.00000 0.00000 0.92560 D31 3.05054 0.00000 -0.00001 0.00000 -0.00001 3.05053 D32 -1.11677 0.00000 0.00000 0.00000 0.00000 -1.11677 D33 3.05487 0.00000 -0.00002 0.00000 -0.00002 3.05485 D34 -1.10337 0.00000 -0.00004 0.00000 -0.00003 -1.10340 D35 1.01251 0.00000 -0.00002 0.00000 -0.00002 1.01248 D36 -1.13294 0.00000 -0.00001 0.00000 -0.00001 -1.13295 D37 0.99201 0.00000 -0.00003 0.00000 -0.00002 0.99198 D38 3.10788 0.00000 -0.00001 0.00000 -0.00001 3.10787 D39 -1.02885 0.00000 0.00001 0.00000 0.00001 -1.02884 D40 1.10296 0.00000 0.00003 0.00000 0.00004 1.10300 D41 -3.11764 0.00000 0.00002 0.00000 0.00002 -3.11761 D42 3.13693 0.00000 0.00001 0.00000 0.00001 3.13694 D43 -1.01445 0.00000 0.00004 0.00000 0.00004 -1.01441 D44 1.04814 0.00000 0.00002 0.00000 0.00002 1.04816 D45 1.03322 0.00000 0.00001 0.00000 0.00001 1.03324 D46 -3.11815 0.00000 0.00004 0.00000 0.00004 -3.11811 D47 -1.05556 0.00000 0.00002 0.00000 0.00002 -1.05554 D48 -0.03566 0.00000 -0.00002 0.00000 -0.00002 -0.03567 D49 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D50 2.03799 0.00000 -0.00001 0.00000 -0.00001 2.03797 D51 -1.06741 0.00000 0.00000 0.00000 0.00000 -1.06741 D52 -2.13560 0.00000 -0.00001 0.00000 -0.00001 -2.13561 D53 1.04219 0.00000 0.00000 0.00000 0.00001 1.04219 D54 1.00220 0.00000 -0.00001 -0.00001 -0.00002 1.00219 D55 3.10025 0.00000 0.00000 -0.00001 -0.00001 3.10024 D56 -1.08981 0.00000 -0.00001 0.00000 -0.00002 -1.08983 D57 -1.13640 0.00000 -0.00002 -0.00001 -0.00003 -1.13643 D58 0.96165 0.00000 -0.00001 -0.00001 -0.00002 0.96162 D59 3.05477 0.00000 -0.00002 -0.00001 -0.00003 3.05474 D60 3.07978 0.00000 -0.00002 -0.00001 -0.00002 3.07975 D61 -1.10536 0.00000 -0.00001 -0.00001 -0.00002 -1.10538 D62 0.98777 0.00000 -0.00002 -0.00001 -0.00003 0.98774 D63 2.36327 0.00000 0.00004 0.00000 0.00003 2.36330 D64 -0.79131 0.00000 0.00002 0.00000 0.00002 -0.79129 D65 -1.77250 0.00000 0.00005 -0.00001 0.00005 -1.77245 D66 1.35610 0.00000 0.00003 0.00000 0.00003 1.35614 D67 0.30339 0.00000 0.00005 -0.00001 0.00004 0.30344 D68 -2.85119 0.00000 0.00003 0.00000 0.00003 -2.85116 D69 -0.01441 0.00000 0.00001 0.00000 0.00001 -0.01440 D70 3.13973 0.00000 0.00004 0.00000 0.00004 3.13976 D71 3.10204 0.00000 -0.00003 0.00000 -0.00003 3.10202 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82946 0.00000 -0.00002 0.00000 -0.00002 2.82944 D74 -0.31141 0.00000 -0.00003 0.00001 -0.00002 -0.31144 D75 -0.32525 0.00000 -0.00005 0.00000 -0.00005 -0.32530 D76 2.81706 0.00000 -0.00005 0.00001 -0.00005 2.81701 D77 3.12947 0.00000 -0.00003 0.00000 -0.00003 3.12944 D78 -0.03280 0.00000 0.00001 0.00000 0.00001 -0.03278 D79 -0.01284 0.00000 -0.00003 0.00000 -0.00003 -0.01287 D80 3.10809 0.00000 0.00002 0.00000 0.00001 3.10810 D81 -3.13302 0.00000 -0.00001 0.00000 -0.00001 -3.13303 D82 0.00336 0.00000 0.00002 0.00000 0.00002 0.00338 D83 0.00927 0.00000 -0.00001 0.00000 -0.00001 0.00926 D84 -3.13753 0.00000 0.00002 0.00000 0.00002 -3.13751 D85 0.00725 0.00000 0.00004 0.00000 0.00004 0.00728 D86 3.13867 0.00000 0.00002 0.00000 0.00002 3.13869 D87 -3.11392 0.00000 -0.00001 0.00000 0.00000 -3.11393 D88 0.01750 0.00000 -0.00002 0.00000 -0.00002 0.01748 D89 3.14008 0.00000 0.00002 0.00000 0.00002 3.14011 D90 0.00202 0.00000 -0.00001 0.00000 0.00000 0.00201 D91 0.00861 0.00000 0.00004 0.00000 0.00004 0.00865 D92 -3.12946 0.00000 0.00001 0.00000 0.00001 -3.12944 D93 3.13960 0.00000 -0.00006 0.00000 -0.00006 3.13954 D94 0.00022 0.00000 -0.00004 0.00000 -0.00004 0.00019 D95 -0.00553 0.00000 -0.00003 0.00000 -0.00003 -0.00556 D96 3.13828 0.00000 -0.00001 0.00000 -0.00001 3.13827 D97 -0.00019 0.00000 0.00004 0.00000 0.00004 -0.00015 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13917 0.00000 0.00002 0.00000 0.00002 3.13919 D100 0.00282 0.00000 -0.00001 0.00000 -0.00001 0.00281 D101 -3.10662 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02491 0.00000 0.00002 0.00000 0.00002 0.02493 D103 0.00071 0.00000 -0.00002 0.00000 -0.00001 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00001 3.13225 D105 -0.02619 0.00000 -0.00001 0.00000 -0.00001 -0.02620 D106 3.10456 0.00000 0.00002 0.00000 0.00002 3.10458 D107 -3.13263 0.00000 0.00001 0.00000 0.00001 -3.13262 D108 -0.00187 0.00000 0.00004 0.00000 0.00003 -0.00184 D109 3.14067 0.00000 0.00001 0.00000 0.00001 3.14068 D110 0.00095 0.00000 -0.00002 0.00000 -0.00002 0.00093 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13049 0.00000 -0.00004 0.00000 -0.00004 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00106 0.00000 -0.00002 0.00000 -0.00002 -0.00108 D115 -0.00149 0.00000 0.00003 0.00000 0.00003 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D118 3.14135 0.00000 -0.00002 0.00000 -0.00002 3.14133 D119 -3.13977 0.00000 0.00002 0.00000 0.00002 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00001 0.00000 0.00000 3.13231 D122 0.00135 0.00000 -0.00002 0.00000 -0.00002 0.00133 D123 -0.00871 0.00000 0.00002 0.00000 0.00002 -0.00869 D124 -3.13966 0.00000 -0.00001 0.00000 -0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.236259D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925162 6.666751 2 9 0 -2.032087 10.800167 2.837387 3 9 0 2.387623 9.510117 -0.021472 4 8 0 1.075916 8.398690 4.442607 5 7 0 1.120338 11.153818 5.092946 6 7 0 2.125796 10.890941 5.957510 7 7 0 2.739744 12.499690 4.489646 8 7 0 -0.505161 7.357806 6.483474 9 7 0 3.779315 4.284792 11.994632 10 6 0 3.068379 11.722558 5.555559 11 6 0 1.508221 12.107766 4.225949 12 6 0 -0.107249 10.392681 5.135209 13 6 0 -0.066055 9.168020 4.179967 14 6 0 -1.360496 8.308934 4.362934 15 6 0 -1.357677 7.090947 3.428098 16 6 0 -1.491116 7.853084 5.792524 17 6 0 -2.205369 7.240704 8.035374 18 6 0 -0.886392 7.012510 7.763410 19 6 0 2.993013 4.750020 11.280902 20 6 0 0.113067 6.438018 8.683203 21 6 0 -0.104050 6.415733 10.065687 22 6 0 0.834613 5.860848 10.920554 23 6 0 2.016608 5.324470 10.398242 24 6 0 2.249161 5.351256 9.019393 25 6 0 1.301630 5.904948 8.172561 26 6 0 0.048613 9.657472 2.738920 27 6 0 1.174544 9.344546 1.979860 28 6 0 1.292216 9.826355 0.686052 29 6 0 0.322367 10.622764 0.099415 30 6 0 -0.806477 10.941936 0.845706 31 6 0 -0.921984 10.458231 2.137364 32 1 0 4.026188 11.775208 6.052850 33 1 0 0.868671 12.478505 3.437730 34 1 0 0.945605 7.984820 5.312580 35 1 0 -2.220455 8.939513 4.125046 36 1 0 -2.753222 7.027915 8.941045 37 1 0 -1.004655 6.851747 10.484429 38 1 0 0.662259 5.848817 11.990677 39 1 0 3.167287 4.937669 8.618030 40 1 0 1.476150 5.923272 7.103271 41 1 0 1.956068 8.733239 2.410506 42 1 0 0.450894 10.982983 -0.913991 43 1 0 -1.596987 11.561119 0.438690 44 1 0 -0.943539 11.046105 4.882732 45 1 0 -0.223646 10.055664 6.165875 46 1 0 -0.469842 6.482166 3.610072 47 1 0 -2.246584 6.478267 3.596310 48 1 0 -1.352099 7.411015 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883076 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657316 4.243054 4.783706 0.000000 5 N 5.457445 3.892351 5.519514 2.831191 0.000000 6 N 5.954409 5.199173 6.141942 3.099757 1.351858 7 N 7.647155 5.328105 5.423257 4.425916 2.190393 8 N 2.553919 5.241689 7.437403 2.783592 4.357237 9 N 9.351045 12.652179 13.176782 9.014744 10.093906 10 C 7.234699 5.852694 6.038344 4.031956 2.081428 11 C 6.608500 4.021405 5.055859 3.740464 1.346163 12 C 4.090957 3.025068 5.796090 2.419829 1.445020 13 C 4.033551 2.886470 4.877464 1.401765 2.486856 14 C 2.846978 2.997427 5.891880 2.439366 3.844583 15 C 3.720806 3.816029 5.637304 2.943093 5.041745 16 C 1.735411 4.208418 7.182822 2.951206 4.266608 17 C 1.718989 6.302292 9.547701 5.001574 5.918671 18 C 2.540569 6.318597 8.806907 4.098766 5.320599 19 C 8.194543 11.539015 12.278790 7.984381 9.099799 20 C 3.987161 7.602868 9.506985 4.770112 6.011930 21 C 4.706511 8.671154 10.841329 6.078113 6.976870 22 C 6.080502 9.897092 11.638597 6.961514 7.877701 23 C 6.763048 10.175545 11.235111 6.767963 7.932891 24 C 6.292305 9.286383 9.952514 5.622306 7.096545 25 C 4.975342 7.971256 9.017694 4.492467 6.088311 26 C 5.258599 2.375871 3.621111 2.354237 2.988158 27 C 6.427489 3.624455 2.346125 2.639980 3.601071 28 C 7.596571 4.077688 1.341832 4.024514 4.605694 29 C 7.833828 3.615441 2.349017 4.937374 5.084696 30 C 6.909902 2.342864 3.606158 4.790532 4.668678 31 C 5.585903 1.356201 4.063618 3.680687 3.659288 32 H 8.025316 6.927669 6.686771 4.764227 3.122740 33 H 6.785083 3.404647 4.804645 4.206853 2.134918 34 H 4.161080 4.787422 5.732195 0.972175 3.181402 35 H 2.842372 2.270591 6.225237 3.355502 4.123211 36 H 2.456182 7.211419 10.626210 6.064427 6.843640 37 H 4.434249 8.667346 11.355547 6.574604 7.217444 38 H 6.781114 10.749795 12.675714 7.977865 8.713872 39 H 7.115225 9.737464 9.805924 5.812629 7.433486 40 H 4.912361 7.368148 8.028587 3.656093 5.614857 41 H 6.573998 4.512184 2.589266 2.239649 3.708522 42 H 8.868337 4.502383 2.591687 5.980164 6.046539 43 H 7.344744 2.553842 4.505050 5.759924 5.404799 44 H 4.135809 2.329991 6.124305 3.358677 2.077349 45 H 3.526242 3.860515 6.737923 2.721043 2.040443 46 H 4.215354 4.656478 5.524646 2.599144 5.152856 47 H 3.474415 4.393267 6.614857 3.929789 5.952886 48 H 4.613711 3.486335 4.916992 3.333118 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436397 6.398729 0.000000 9 N 9.100669 11.175423 7.627123 0.000000 10 C 1.319702 1.359451 5.716841 9.863439 0.000000 11 C 2.204623 1.319010 5.631363 11.256519 2.085747 12 C 2.431240 3.600223 3.344640 9.973131 3.468412 13 C 3.306407 4.366742 2.962403 9.985077 4.271135 14 C 4.622084 5.864338 2.476476 10.042618 5.717527 15 C 5.742165 6.868060 3.183287 10.375389 6.750399 16 C 4.726293 6.417836 1.301852 8.886860 5.984812 17 C 6.033303 8.042591 2.304954 7.760771 7.351797 18 C 5.232282 7.346805 1.379421 6.863855 6.534476 19 C 8.173218 10.307410 6.484835 1.159361 9.022279 20 C 5.595445 7.824910 2.463133 5.389185 6.814865 21 C 6.471230 8.728913 3.725673 4.831382 7.652969 22 C 7.183370 9.437178 4.870684 3.508399 8.254243 23 C 7.121631 9.322994 5.081258 2.595482 8.092795 24 C 6.330755 8.476992 4.247754 3.511519 7.298133 25 C 5.517774 7.689126 2.868503 4.834465 6.619266 26 C 4.024358 4.287824 4.429087 11.333667 4.617036 27 C 4.372404 4.324790 5.201066 11.518750 4.693312 28 C 5.442101 4.869228 6.552434 12.836609 5.519279 29 C 6.135271 5.351700 7.218100 13.914617 6.206420 30 C 5.893331 5.317948 6.687391 13.771187 6.148707 31 C 4.906090 4.807186 5.354909 12.545090 5.404219 32 H 2.098215 2.150214 6.342870 9.564102 1.080494 33 H 3.232648 2.146600 6.114371 12.199563 3.145692 34 H 3.202237 4.927495 1.966942 8.146774 4.305333 35 H 5.104497 6.116483 3.317561 10.935906 6.145199 36 H 6.901397 8.940244 3.346978 7.715125 8.209277 37 H 6.826991 9.047498 4.063647 5.635276 8.037920 38 H 7.997754 10.237946 5.828311 3.487438 9.038860 39 H 6.603372 8.626153 4.888790 3.493174 7.444677 40 H 5.139314 7.188671 2.523416 5.649301 6.209857 41 H 4.155204 4.372999 4.953638 10.722331 4.479355 42 H 7.073280 6.061231 8.293276 14.919004 7.018068 43 H 6.690712 6.008194 7.443073 14.676149 6.926331 44 H 3.255770 3.979195 4.044515 10.890354 4.123806 45 H 2.502195 4.191024 2.731036 9.126942 3.740114 46 H 5.628952 6.876459 3.004069 9.653218 6.615560 47 H 6.645649 7.868865 3.484516 10.566674 7.719460 48 H 6.080908 6.860948 4.186636 11.334630 6.941934 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762292 2.551282 1.564315 0.000000 15 C 5.832530 3.921638 2.558872 1.535388 0.000000 16 C 5.436221 2.965924 2.521943 1.506184 2.487804 17 C 7.210462 4.769489 4.812004 3.916854 4.687004 18 C 6.649018 4.352018 4.261484 3.669977 4.361559 19 C 10.301136 8.900606 8.905049 8.914999 9.277660 20 C 7.345720 5.317533 5.269168 4.933198 5.495957 21 C 8.312712 6.334487 6.497555 6.138751 6.788599 22 C 9.181256 7.409104 7.562018 7.335804 7.902923 23 C 9.185247 7.609010 7.601138 7.532383 7.942868 24 C 8.317242 6.786421 6.583916 6.592427 6.877382 25 C 7.354820 5.599124 5.334699 5.232526 5.566726 26 C 3.216466 2.511380 1.526213 2.538023 3.006604 27 C 3.576540 3.563399 2.531939 3.630146 3.686224 28 C 4.216914 4.698321 3.806014 4.781098 4.692888 29 C 4.543101 5.059322 4.349489 5.134533 5.135797 30 C 4.259463 4.380689 3.848674 4.428377 4.669334 31 C 3.604033 3.107277 2.563101 3.124889 3.632413 32 H 3.128628 4.454070 5.201112 6.624744 7.603790 33 H 1.080631 2.860860 3.519082 4.817728 5.829450 34 H 4.300696 2.633961 1.925157 2.514951 3.107313 35 H 4.893979 2.756404 2.167180 1.092589 2.155764 36 H 8.136149 5.727758 5.871012 4.953766 5.687188 37 H 8.550372 6.477476 6.781765 6.302596 7.069204 38 H 10.009051 8.260526 8.517908 8.265966 8.884863 39 H 8.570482 7.253259 6.931578 7.069094 7.214382 40 H 6.821142 5.133813 4.631683 4.609489 4.785492 41 H 3.857957 3.799346 2.721949 3.871900 3.835822 42 H 5.366755 6.103507 5.432286 6.186889 6.105129 43 H 4.927928 5.063780 4.697641 5.102189 5.382961 44 H 2.751293 1.090912 2.188849 2.817117 4.234471 45 H 3.312672 1.090596 2.180958 2.755738 4.191777 46 H 5.994949 4.213033 2.775182 2.167290 1.091779 47 H 6.796047 4.718855 3.511428 2.173523 1.092624 48 H 5.799536 4.243883 2.822657 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615144 5.704507 0.000000 20 C 3.596087 2.537545 1.474781 4.229830 0.000000 21 C 4.716974 3.036163 2.503733 3.720638 1.399606 22 C 5.972831 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203863 4.268399 1.436123 2.793710 24 C 5.537282 4.937726 3.764166 2.455448 2.420118 25 C 4.154425 3.755277 2.486270 3.722421 1.399143 26 C 3.866663 6.242886 5.754612 10.281928 6.760439 27 C 4.885347 7.247015 6.567747 10.532136 7.383052 28 C 6.141400 8.539978 7.921682 11.870667 8.765023 29 C 6.585692 8.989284 8.557561 12.909188 9.551823 30 C 5.872031 8.206543 7.956218 12.714923 9.086099 31 C 4.524478 6.840035 6.597473 11.468006 7.751223 32 H 6.774324 7.957664 7.052853 8.817780 7.121577 33 H 5.701593 7.617257 7.188105 11.214173 8.035758 34 H 2.487028 4.230361 3.210633 7.090605 3.800896 35 H 2.119610 4.263432 4.327904 9.794814 5.699088 36 H 3.490988 1.079658 2.207287 6.609308 2.937699 37 H 4.822166 2.755153 2.728328 4.586172 2.159835 38 H 6.860846 5.079868 4.649977 2.672742 3.404138 39 H 6.179308 5.874427 4.633320 2.675159 3.403462 40 H 3.774507 4.019705 2.683995 4.596738 2.149220 41 H 4.908748 7.154325 6.300323 9.778815 6.929028 42 H 7.651471 10.057411 9.635885 13.929379 10.624357 43 H 6.513392 8.760464 8.651377 13.601939 9.856087 44 H 3.364959 5.100240 4.956961 9.801720 6.065844 45 H 2.568507 3.917429 3.500305 8.041161 4.420145 46 H 2.772276 4.813599 4.207730 8.592632 5.106701 47 H 2.698927 4.504254 4.415910 9.460083 5.607678 48 H 3.440136 5.718217 5.414471 10.252820 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398578 0.000000 25 C 2.412626 2.787744 2.408693 1.386186 0.000000 26 C 8.013344 9.053800 9.017379 7.926553 6.721305 27 C 8.694443 9.601444 9.366922 8.164324 7.084951 28 C 10.077670 10.985430 10.729321 9.507198 8.451351 29 C 10.826242 11.833651 11.705051 10.538849 9.401725 30 C 10.295045 11.402333 11.435763 10.363483 9.137733 31 C 8.936952 10.068068 10.160361 9.137816 7.880384 32 H 7.866746 8.298213 8.033235 7.295571 6.810018 33 H 9.035109 9.989355 10.047224 9.157423 8.112813 34 H 5.114277 5.997745 5.838533 4.730262 3.554168 35 H 6.792632 8.061672 8.388935 7.537087 6.164093 36 H 2.942397 4.260641 5.270334 5.276472 4.277084 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405048 3.871687 39 H 3.870662 3.405179 2.154723 1.084022 2.148196 40 H 3.393443 3.871320 3.392270 2.143892 1.083593 41 H 8.259341 9.051476 8.684889 7.429744 6.452038 42 H 11.904665 12.901161 12.745071 11.559508 10.443927 43 H 11.017392 12.176833 12.294167 11.268705 10.010346 44 H 7.000579 8.154999 8.480591 7.728946 6.503481 45 H 5.335910 6.428326 6.731706 6.032312 4.856100 46 H 6.466311 7.451898 7.321335 6.158951 4.928245 47 H 6.815218 7.969914 8.110014 7.133842 5.818985 48 H 7.846047 8.947729 8.940583 7.825823 6.543769 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593571 5.534369 6.330493 7.105618 7.152855 33 H 3.019778 3.469963 3.845129 3.858312 3.447571 34 H 3.197825 3.606701 4.991608 5.875736 5.636248 35 H 2.754175 4.036322 4.995200 5.050246 4.094276 36 H 7.295972 8.321793 9.609461 10.027792 9.200211 37 H 8.305081 9.126371 10.494384 11.127896 10.472530 38 H 10.023843 10.615980 12.000508 12.818277 12.341289 39 H 8.158835 8.213214 9.504283 10.629237 10.594859 40 H 5.918587 6.168097 7.513227 8.512957 8.339933 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403310 2.146101 1.083175 2.163146 43 H 3.409242 3.869081 3.379066 2.163223 1.083493 44 H 2.740182 3.975958 4.909023 4.966070 4.040694 45 H 3.460737 4.470274 5.690244 6.117325 5.424883 46 H 3.333207 3.681687 4.778947 5.486061 5.257813 47 H 4.013774 4.746849 5.674715 6.000386 5.437285 48 H 2.671088 3.207115 3.963385 4.282211 3.889816 31 32 33 34 35 31 C 0.000000 32 H 6.445918 0.000000 33 H 2.996481 4.159735 0.000000 34 H 4.437077 4.940144 4.869721 0.000000 35 H 2.818406 7.125878 4.747585 3.513632 0.000000 36 H 7.836491 8.765778 8.550644 5.269036 5.208829 37 H 9.093242 8.317977 9.210088 5.642285 6.802844 38 H 10.992921 9.038580 10.823506 7.017106 8.929199 39 H 9.444457 7.353216 9.433099 5.014678 8.076473 40 H 7.139827 6.469253 7.535005 2.781732 5.624271 41 H 3.366510 5.177416 4.032944 3.162784 4.519462 42 H 3.386875 7.870655 4.620454 6.928485 6.058363 43 H 2.134827 7.948882 3.989399 6.558163 4.566263 44 H 2.807687 5.157417 2.724684 3.622858 2.577272 45 H 4.108362 4.585923 3.808686 2.526589 3.065619 46 H 4.264082 7.361911 6.146332 2.675816 3.060784 47 H 4.441081 8.569704 6.762603 3.924965 2.517533 48 H 3.087269 7.838015 5.632243 3.766534 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338922 0.000000 38 H 4.728217 2.460336 0.000000 39 H 6.286962 4.955022 4.298850 0.000000 40 H 4.741860 4.295194 4.955270 2.475046 0.000000 41 H 8.230036 8.803075 10.088286 7.376093 5.490745 42 H 11.091919 12.211048 13.890097 11.609652 9.535633 43 H 9.704477 11.110622 13.083692 11.552922 9.254520 44 H 5.990886 6.998242 8.950602 8.256169 6.085155 45 H 4.823649 5.433689 7.239525 6.611003 4.565598 46 H 5.825027 6.905027 8.480408 6.379170 4.037534 47 H 5.396757 7.009141 8.906344 7.543282 5.144467 48 H 6.716257 8.127398 9.939380 8.087559 5.699676 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962417 4.521255 0.000000 45 H 4.539026 7.172128 6.078907 1.773605 0.000000 46 H 3.520132 6.447655 6.092938 4.761680 4.400299 47 H 4.914602 6.921825 6.018964 4.921173 4.846927 48 H 3.562719 5.185055 4.589834 4.430095 4.751009 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985851190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561351669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000011 0.000003 -0.000015 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 3431 1991. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3519 3441. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000125 -0.000000083 0.000000132 2 9 0.000000215 0.000000833 0.000000535 3 9 -0.000000197 0.000000847 0.000000191 4 8 0.000000050 0.000000004 0.000000270 5 7 0.000000336 -0.000000369 0.000000648 6 7 0.000000308 -0.000000395 0.000000610 7 7 0.000000426 -0.000000229 0.000000478 8 7 0.000000156 -0.000000543 -0.000000282 9 7 0.000000207 -0.000001873 -0.000000890 10 6 0.000000436 -0.000000492 0.000000550 11 6 0.000000457 0.000000522 0.000000468 12 6 0.000000068 0.000000187 0.000000555 13 6 0.000000077 0.000000219 -0.000000007 14 6 -0.000000432 0.000000299 0.000000053 15 6 -0.000000213 0.000000613 -0.000000352 16 6 0.000000137 0.000000754 -0.000000006 17 6 -0.000000106 -0.000000135 0.000000037 18 6 -0.000000120 -0.000000272 -0.000000364 19 6 -0.000000481 -0.000001775 -0.000000867 20 6 0.000000106 -0.000000550 -0.000000647 21 6 0.000000020 -0.000000798 -0.000000503 22 6 -0.000000406 -0.000000942 -0.000000313 23 6 0.000000097 -0.000001271 -0.000000863 24 6 -0.000000149 -0.000001106 -0.000001139 25 6 -0.000000593 -0.000000468 -0.000000668 26 6 -0.000000061 0.000000948 -0.000000035 27 6 -0.000000245 0.000000719 0.000000272 28 6 0.000000151 0.000000923 -0.000000264 29 6 -0.000000369 0.000001211 0.000000618 30 6 0.000000067 0.000001110 0.000000640 31 6 0.000000103 0.000001114 0.000000398 32 1 0.000000509 -0.000000608 0.000000591 33 1 0.000000328 0.000000331 0.000000801 34 1 -0.000000154 -0.000000010 -0.000000182 35 1 0.000000105 0.000000512 0.000000309 36 1 -0.000000007 -0.000000353 -0.000000149 37 1 0.000000162 -0.000001090 -0.000000324 38 1 0.000000004 -0.000001531 -0.000000579 39 1 -0.000000282 -0.000001111 -0.000000918 40 1 -0.000000353 -0.000000524 -0.000000539 41 1 -0.000000069 0.000000473 -0.000000013 42 1 0.000000028 0.000001313 0.000000505 43 1 0.000000244 0.000001218 0.000000794 44 1 0.000000298 0.000000230 0.000000696 45 1 0.000000260 -0.000000072 0.000000327 46 1 -0.000000502 0.000000531 -0.000000379 47 1 -0.000000399 0.000000832 -0.000000253 48 1 -0.000000342 0.000000856 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000581 RMS 0.000000127 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= -1.21D-09 DEPred=-1.24D-09 R= 9.79D-01 Trust test= 9.79D-01 RLast= 2.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00172 0.00268 0.00416 0.00626 Eigenvalues --- 0.00670 0.00767 0.00920 0.01145 0.01262 Eigenvalues --- 0.01404 0.01579 0.01729 0.01756 0.01822 Eigenvalues --- 0.01897 0.01929 0.01990 0.02043 0.02107 Eigenvalues --- 0.02135 0.02155 0.02204 0.02228 0.02253 Eigenvalues --- 0.02291 0.02402 0.02540 0.02720 0.02865 Eigenvalues --- 0.03040 0.03109 0.03557 0.04001 0.04277 Eigenvalues --- 0.04516 0.05053 0.05193 0.05438 0.05471 Eigenvalues --- 0.05573 0.06044 0.06291 0.06374 0.06617 Eigenvalues --- 0.07551 0.08011 0.08276 0.08689 0.10232 Eigenvalues --- 0.11151 0.12317 0.12855 0.13486 0.13746 Eigenvalues --- 0.14272 0.14449 0.14707 0.15051 0.15230 Eigenvalues --- 0.15442 0.15636 0.15703 0.15890 0.16108 Eigenvalues --- 0.16484 0.16868 0.17454 0.18657 0.19345 Eigenvalues --- 0.19622 0.20387 0.20844 0.21216 0.21575 Eigenvalues --- 0.22290 0.22428 0.22800 0.23531 0.23813 Eigenvalues --- 0.24010 0.24629 0.25309 0.26018 0.26824 Eigenvalues --- 0.27581 0.27834 0.28469 0.29371 0.29719 Eigenvalues --- 0.30831 0.31660 0.31995 0.32501 0.33417 Eigenvalues --- 0.33560 0.34044 0.34323 0.34574 0.34719 Eigenvalues --- 0.35169 0.35268 0.35448 0.35543 0.35626 Eigenvalues --- 0.35729 0.36003 0.36084 0.36353 0.36699 Eigenvalues --- 0.37074 0.37152 0.37927 0.38676 0.39562 Eigenvalues --- 0.40492 0.41013 0.41698 0.42762 0.43729 Eigenvalues --- 0.44493 0.45786 0.46396 0.46486 0.47097 Eigenvalues --- 0.47764 0.48091 0.48619 0.49832 0.50381 Eigenvalues --- 0.51027 0.52914 0.54004 0.55236 0.57679 Eigenvalues --- 0.61194 0.64701 1.26207 Eigenvalue 1 is 1.83D-10 Eigenvector: D34 D33 D35 D105 D31 1 0.29088 0.27336 0.25559 0.21483 0.19295 D37 D30 D36 D65 D32 1 0.19271 0.17543 0.17519 0.16777 0.15766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 204 203 202 201 200 RFO step: Lambda=-8.85814427D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.13600 0.00859 0.13514 0.00752 0.71275 Iteration 1 RMS(Cart)= 0.00003137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00001 0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91282 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 -0.00001 -0.00001 1.95483 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00001 0.00001 1.92702 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94220 A28 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00001 0.00000 2.09241 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.324665D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988520 7.925158 6.666754 2 9 0 -2.032103 10.800156 2.837357 3 9 0 2.387659 9.510140 -0.021439 4 8 0 1.075893 8.398683 4.442612 5 7 0 1.120320 11.153792 5.092961 6 7 0 2.125763 10.890896 5.957533 7 7 0 2.739762 12.499620 4.489665 8 7 0 -0.505172 7.357812 6.483468 9 7 0 3.779364 4.284835 11.994599 10 6 0 3.068369 11.722487 5.555586 11 6 0 1.508230 12.107725 4.225960 12 6 0 -0.107279 10.392676 5.135208 13 6 0 -0.066077 9.168014 4.179962 14 6 0 -1.360518 8.308930 4.362926 15 6 0 -1.357700 7.090939 3.428098 16 6 0 -1.491132 7.853084 5.792520 17 6 0 -2.205368 7.240717 8.035380 18 6 0 -0.886392 7.012524 7.763408 19 6 0 2.993047 4.750053 11.280880 20 6 0 0.113075 6.438038 8.683198 21 6 0 -0.104038 6.415743 10.065682 22 6 0 0.834629 5.860855 10.920544 23 6 0 2.016626 5.324489 10.398228 24 6 0 2.249176 5.351287 9.019379 25 6 0 1.301640 5.904979 8.172551 26 6 0 0.048604 9.657472 2.738918 27 6 0 1.174549 9.344555 1.979873 28 6 0 1.292240 9.826372 0.686071 29 6 0 0.322399 10.622785 0.099424 30 6 0 -0.806458 10.941949 0.845700 31 6 0 -0.921984 10.458236 2.137353 32 1 0 4.026174 11.775115 6.052884 33 1 0 0.868694 12.478470 3.437731 34 1 0 0.945572 7.984813 5.312585 35 1 0 -2.220476 8.939511 4.125039 36 1 0 -2.753218 7.027929 8.941053 37 1 0 -1.004645 6.851748 10.484429 38 1 0 0.662274 5.848818 11.990667 39 1 0 3.167304 4.937710 8.618010 40 1 0 1.476158 5.923309 7.103261 41 1 0 1.956068 8.733247 2.410527 42 1 0 0.450939 10.983010 -0.913978 43 1 0 -1.596964 11.561129 0.438671 44 1 0 -0.943553 11.046115 4.882715 45 1 0 -0.223697 10.055665 6.165872 46 1 0 -0.469875 6.482146 3.610087 47 1 0 -2.246618 6.478272 3.596302 48 1 0 -1.352103 7.411001 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883096 0.000000 3 F 8.726247 5.419516 0.000000 4 O 4.657304 4.243059 4.783703 0.000000 5 N 5.457422 3.892374 5.519495 2.831175 0.000000 6 N 5.954366 5.199190 6.141920 3.099732 1.351856 7 N 7.647132 5.328132 5.423193 4.425874 2.190392 8 N 2.553916 5.241696 7.437392 2.783572 4.357201 9 N 9.351049 12.652179 13.176715 9.014711 10.093844 10 C 7.234659 5.852715 6.038298 4.031916 2.081425 11 C 6.608486 4.021431 5.055813 3.740434 1.346162 12 C 4.090944 3.025079 5.796084 2.419833 1.445020 13 C 4.033546 2.886474 4.877463 1.401767 2.486849 14 C 2.846980 2.997432 5.891892 2.439365 3.844573 15 C 3.720805 3.816030 5.637336 2.943094 5.041738 16 C 1.735411 4.208429 7.182825 2.951194 4.266584 17 C 1.718989 6.302307 9.547697 5.001554 5.918631 18 C 2.540569 6.318606 8.806892 4.098742 5.320552 19 C 8.194546 11.539019 12.278735 7.984353 9.099743 20 C 3.987162 7.602876 9.506958 4.770086 6.011878 21 C 4.706515 8.671171 10.841304 6.078093 6.976827 22 C 6.080505 9.897109 11.638564 6.961493 7.877660 23 C 6.763051 10.175554 11.235070 6.767940 7.932842 24 C 6.292306 9.286384 9.952469 5.622279 7.096488 25 C 4.975341 7.971255 9.017655 4.492435 6.088250 26 C 5.258605 2.375870 3.621112 2.354240 2.988154 27 C 6.427494 3.624454 2.346126 2.639979 3.601055 28 C 7.596584 4.077688 1.341834 4.024512 4.605679 29 C 7.833850 3.615442 2.349019 4.937374 5.084689 30 C 6.909927 2.342864 3.606160 4.790534 4.668680 31 C 5.585922 1.356200 4.063620 3.680691 3.659293 32 H 8.025269 6.927689 6.686722 4.764183 3.122737 33 H 6.785082 3.404674 4.804591 4.206826 2.134918 34 H 4.161059 4.787428 5.732194 0.972176 3.181383 35 H 2.842379 2.270597 6.225255 3.355502 4.123206 36 H 2.456181 7.211436 10.626206 6.064407 6.843599 37 H 4.434254 8.667370 11.355529 6.574588 7.217408 38 H 6.781116 10.749814 12.675682 7.977846 8.713834 39 H 7.115224 9.737456 9.805867 5.812597 7.433424 40 H 4.912360 7.368139 8.028545 3.656056 5.614791 41 H 6.573996 4.512184 2.589265 2.239645 3.708499 42 H 8.868362 4.502383 2.591690 5.980165 6.046533 43 H 7.344775 2.553844 4.505050 5.759927 5.404809 44 H 4.135825 2.330005 6.124289 3.358682 2.077346 45 H 3.526214 3.860519 6.737922 2.721057 2.040441 46 H 4.215337 4.656488 5.524693 2.599156 5.152855 47 H 3.474418 4.393256 6.614892 3.929796 5.952877 48 H 4.613719 3.486337 4.917022 3.333110 5.240346 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436340 6.398675 0.000000 9 N 9.100582 11.175307 7.627123 0.000000 10 C 1.319702 1.359450 5.716778 9.863319 0.000000 11 C 2.204624 1.319013 5.631323 11.256438 2.085748 12 C 2.431238 3.600220 3.344626 9.973112 3.468408 13 C 3.306394 4.366721 2.962394 9.985059 4.271115 14 C 4.622063 5.864320 2.476477 10.042616 5.717503 15 C 5.742145 6.868039 3.183286 10.375383 6.750372 16 C 4.726252 6.417803 1.301852 8.886861 5.984769 17 C 6.033237 8.042542 2.304953 7.760777 7.351731 18 C 5.232210 7.346742 1.379420 6.863857 6.534398 19 C 8.173136 10.307306 6.484837 1.159360 9.022167 20 C 5.595364 7.824831 2.463134 5.389186 6.814772 21 C 6.471159 8.728845 3.725676 4.831387 7.652887 22 C 7.183301 9.437105 4.870687 3.508404 8.254157 23 C 7.121556 9.322904 5.081261 2.595482 8.092696 24 C 6.330671 8.476889 4.247755 3.511513 7.298022 25 C 5.517686 7.689028 2.868501 4.834462 6.619157 26 C 4.024352 4.287803 4.429081 11.333641 4.617021 27 C 4.372386 4.324741 5.201055 11.518705 4.693276 28 C 5.442085 4.869179 6.552426 12.836558 5.519244 29 C 6.135263 5.351670 7.218099 13.914575 6.206400 30 C 5.893332 5.317941 6.687394 13.771161 6.148703 31 C 4.906092 4.807183 5.354911 12.545072 5.404217 32 H 2.098214 2.150213 6.342797 9.563952 1.080494 33 H 3.232649 2.146605 6.114341 12.199494 3.145694 34 H 3.202207 4.927454 1.966915 8.146749 4.305290 35 H 5.104481 6.116477 3.317563 10.935906 6.145185 36 H 6.901330 8.940195 3.346977 7.715136 8.209210 37 H 6.826928 9.047444 4.063652 5.635281 8.037850 38 H 7.997690 10.237878 5.828313 3.487450 9.038780 39 H 6.603285 8.626037 4.888788 3.493167 7.444557 40 H 5.139222 7.188564 2.523413 5.649295 6.209742 41 H 4.155178 4.372935 4.953622 10.722276 4.479304 42 H 7.073273 6.061203 8.293276 14.918958 7.018050 43 H 6.690721 6.008203 7.443081 14.676130 6.926339 44 H 3.255768 3.979193 4.044523 10.890350 4.123803 45 H 2.502194 4.191024 2.731027 9.126940 3.740113 46 H 5.628936 6.876440 3.004056 9.653198 6.615536 47 H 6.645629 7.868845 3.484530 10.566693 7.719435 48 H 6.080888 6.860927 4.186630 11.334611 6.941907 11 12 13 14 15 11 C 0.000000 12 C 2.525469 0.000000 13 C 3.335035 1.553702 0.000000 14 C 4.762280 2.551279 1.564314 0.000000 15 C 5.832519 3.921638 2.558873 1.535387 0.000000 16 C 5.436198 2.965912 2.521937 1.506185 2.487802 17 C 7.210427 4.769468 4.811994 3.916857 4.687006 18 C 6.648971 4.351997 4.261472 3.669978 4.361559 19 C 10.301064 8.900590 8.905036 8.914999 9.277658 20 C 7.345664 5.317513 5.269156 4.933200 5.495957 21 C 8.312667 6.334476 6.497549 6.138756 6.788600 22 C 9.181208 7.409096 7.562012 7.335809 7.902921 23 C 9.185186 7.608999 7.601129 7.532387 7.942867 24 C 8.317170 6.786403 6.583902 6.592427 6.877381 25 C 7.354748 5.599101 5.334681 5.232524 5.566725 26 C 3.216448 2.511380 1.526214 2.538030 3.006618 27 C 3.576501 3.563394 2.531938 3.630155 3.686248 28 C 4.216875 4.698316 3.806013 4.781111 4.692919 29 C 4.543077 5.059318 4.349490 5.134549 5.135829 30 C 4.259457 4.380688 3.848676 4.428392 4.669360 31 C 3.604030 3.107278 2.563103 3.124901 3.632431 32 H 3.128630 4.454066 5.201090 6.624715 7.603757 33 H 1.080631 2.860855 3.519066 4.817721 5.829444 34 H 4.300668 2.633964 1.925159 2.514946 3.107308 35 H 4.893976 2.756398 2.167178 1.092589 2.155766 36 H 8.136115 5.727737 5.871003 4.953768 5.687188 37 H 8.550337 6.477469 6.781763 6.302604 7.069206 38 H 10.009007 8.260519 8.517903 8.265970 8.884861 39 H 8.570399 7.253238 6.931558 7.069089 7.214377 40 H 6.821062 5.133785 4.631661 4.609485 4.785492 41 H 3.857909 3.799341 2.721947 3.871905 3.835842 42 H 5.366732 6.103504 5.432287 6.186906 6.105163 43 H 4.927936 5.063783 4.697645 5.102204 5.382984 44 H 2.751287 1.090912 2.188855 2.817130 4.234483 45 H 3.312669 1.090595 2.180965 2.755732 4.191774 46 H 5.994943 4.213041 2.775194 2.167291 1.091780 47 H 6.796035 4.718852 3.511429 2.173522 1.092625 48 H 5.799525 4.243882 2.822652 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226354 1.365921 0.000000 19 C 7.736844 6.615149 5.704509 0.000000 20 C 3.596089 2.537546 1.474782 4.229833 0.000000 21 C 4.716979 3.036165 2.503735 3.720640 1.399606 22 C 5.972836 4.412456 3.775680 2.454077 2.420640 23 C 6.317492 5.203865 4.268401 1.436123 2.793712 24 C 5.537283 4.937728 3.764167 2.455445 2.420119 25 C 4.154424 3.755279 2.486270 3.722421 1.399143 26 C 3.866664 6.242885 5.754604 10.281908 6.760428 27 C 4.885347 7.247009 6.567733 10.532099 7.383030 28 C 6.141404 8.539978 7.921671 11.870625 8.765003 29 C 6.585703 8.989294 8.557559 12.909156 9.551812 30 C 5.872043 8.206557 7.956221 12.714904 9.086095 31 C 4.524488 6.840046 6.597476 11.467995 7.751221 32 H 6.774274 7.957587 7.052763 8.817641 7.121467 33 H 5.701580 7.617237 7.188072 11.214112 8.035715 34 H 2.487009 4.230333 3.210603 7.090583 3.800868 35 H 2.119613 4.263437 4.327908 9.794817 5.699091 36 H 3.490989 1.079658 2.207289 6.609317 2.937702 37 H 4.822173 2.755154 2.728331 4.586174 2.159835 38 H 6.860850 5.079867 4.649978 2.672748 3.404137 39 H 6.179306 5.874428 4.633319 2.675156 3.403462 40 H 3.774504 4.019707 2.683995 4.596736 2.149220 41 H 4.908742 7.154311 6.300302 9.778769 6.928998 42 H 7.651483 10.057422 9.635883 13.929344 10.624346 43 H 6.513409 8.760485 8.651386 13.601928 9.856090 44 H 3.364971 5.100248 4.956966 9.801720 6.065847 45 H 2.568491 3.917399 3.500285 8.041161 4.420132 46 H 2.772264 4.813583 4.207715 8.592615 5.106685 47 H 2.698934 4.504269 4.415928 9.460104 5.607699 48 H 3.440135 5.718222 5.414469 10.252806 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399150 0.000000 24 C 2.786652 2.423847 1.398578 0.000000 25 C 2.412624 2.787743 2.408694 1.386188 0.000000 26 C 8.013338 9.053792 9.017365 7.926534 6.721286 27 C 8.694426 9.601423 9.366895 8.164292 7.084921 28 C 10.077653 10.985408 10.729291 9.507163 8.451320 29 C 10.826235 11.833639 11.705030 10.538822 9.401702 30 C 10.295048 11.402332 11.435753 10.363466 9.137718 31 C 8.936956 10.068071 10.160356 9.137804 7.880373 32 H 7.866644 8.298105 8.033111 7.295436 6.809889 33 H 9.035077 9.989319 10.047174 9.157362 8.112753 34 H 5.114254 5.997725 5.838513 4.730239 3.554138 35 H 6.792640 8.061680 8.388940 7.537089 6.164093 36 H 2.942400 4.260644 5.270339 5.276476 4.277088 37 H 1.084685 2.134243 3.386448 3.871060 3.400015 38 H 2.148070 1.083980 2.155238 3.405047 3.871685 39 H 3.870661 3.405178 2.154724 1.084022 2.148196 40 H 3.393443 3.871320 3.392270 2.143893 1.083594 41 H 8.259314 9.051445 8.684853 7.429704 6.452000 42 H 11.904658 12.901148 12.745048 11.559479 10.443903 43 H 11.017403 12.176840 12.294164 11.268695 10.010337 44 H 7.000591 8.155012 8.480598 7.728943 6.503475 45 H 5.335904 6.428327 6.731709 6.032311 4.856090 46 H 6.466294 7.451880 7.321319 6.158938 4.928232 47 H 6.815236 7.969932 8.110035 7.133865 5.819008 48 H 7.846044 8.947722 8.940572 7.825810 6.543757 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393475 1.384085 32 H 5.593554 5.534331 6.330457 7.105597 7.152850 33 H 3.019754 3.469917 3.845081 3.858277 3.447558 34 H 3.197828 3.606702 4.991608 5.875738 5.636251 35 H 2.754183 4.036334 4.995217 5.050268 4.094297 36 H 7.295970 8.321787 9.609461 10.027802 9.200226 37 H 8.305081 9.126360 10.494374 11.127898 10.472541 38 H 10.023836 10.615959 12.000487 12.818266 12.341290 39 H 8.158809 8.213173 9.504238 10.629199 10.594832 40 H 5.918562 6.168063 7.513192 8.512930 8.339913 41 H 2.144866 1.081634 2.146937 3.403003 3.867634 42 H 3.906734 3.403310 2.146102 1.083175 2.163146 43 H 3.409243 3.869081 3.379065 2.163222 1.083493 44 H 2.740177 3.975947 4.909008 4.966057 4.040685 45 H 3.460740 4.470275 5.690242 6.117323 5.424882 46 H 3.333235 3.681727 4.778993 5.486105 5.257848 47 H 4.013785 4.746873 5.674745 6.000416 5.437305 48 H 2.671098 3.207134 3.963415 4.282246 3.889846 31 32 33 34 35 31 C 0.000000 32 H 6.445916 0.000000 33 H 2.996474 4.159738 0.000000 34 H 4.437081 4.940096 4.869697 0.000000 35 H 2.818421 7.125860 4.747588 3.513627 0.000000 36 H 7.836501 8.765698 8.550626 5.269009 5.208834 37 H 9.093254 8.317889 9.210068 5.642265 6.802855 38 H 10.992925 9.038478 10.823475 7.017087 8.929207 39 H 9.444437 7.353070 9.433025 5.014654 8.076470 40 H 7.139810 6.469120 7.534936 2.781697 5.624267 41 H 3.366511 5.177361 4.032893 3.162783 4.519470 42 H 3.386876 7.870636 4.620421 6.928488 6.058386 43 H 2.134828 7.948890 3.989403 6.558168 4.566284 44 H 2.807682 5.157415 2.724676 3.622865 2.577282 45 H 4.108361 4.585922 3.808682 2.526602 3.065603 46 H 4.264111 7.361878 6.146331 2.675818 3.060788 47 H 4.441092 8.569672 6.762595 3.924968 2.517528 48 H 3.087289 7.837982 5.632236 3.766522 2.474375 36 37 38 39 40 36 H 0.000000 37 H 2.338922 0.000000 38 H 4.728217 2.460334 0.000000 39 H 6.286966 4.955020 4.298850 0.000000 40 H 4.741865 4.295193 4.955269 2.475044 0.000000 41 H 8.230021 8.803054 10.088256 7.376045 5.490703 42 H 11.091931 12.211050 13.890085 11.609612 9.535605 43 H 9.704500 11.110642 13.083702 11.552900 9.254504 44 H 5.990894 6.998260 8.950617 8.256160 6.085143 45 H 4.823618 5.433682 7.239526 6.611001 4.565586 46 H 5.825009 6.905010 8.480388 6.379157 4.037525 47 H 5.396771 7.009157 8.906359 7.543303 5.144493 48 H 6.716263 8.127399 9.939372 8.087539 5.699661 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521466 0.000000 44 H 4.457451 5.962403 4.521251 0.000000 45 H 4.539029 7.172125 6.078907 1.773605 0.000000 46 H 3.520171 6.447701 6.092970 4.761698 4.400305 47 H 4.914625 6.921857 6.018980 4.921182 4.846921 48 H 3.562730 5.185092 4.589861 4.430105 4.751006 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729438 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6022600836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5598100096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000027 0.000000 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3056 2953. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2845 1742. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000073 0.000000219 0.000000483 2 9 -0.000000086 0.000001409 0.000001225 3 9 -0.000001178 0.000001179 0.000000751 4 8 -0.000001408 0.000001062 0.000000036 5 7 -0.000001645 0.000000145 0.000000100 6 7 0.000000800 -0.000001136 0.000001262 7 7 -0.000002115 0.000000131 -0.000000273 8 7 0.000001288 -0.000000290 -0.000000739 9 7 0.000000507 -0.000002101 -0.000000280 10 6 0.000001786 0.000000074 0.000000757 11 6 0.000003667 0.000001197 0.000000651 12 6 0.000001606 -0.000000177 -0.000000798 13 6 0.000000772 -0.000000245 0.000001321 14 6 -0.000000246 0.000000333 0.000000759 15 6 -0.000000915 0.000000068 -0.000000399 16 6 -0.000001081 0.000000629 0.000000006 17 6 0.000000272 -0.000000385 -0.000001055 18 6 -0.000001335 -0.000000558 0.000001063 19 6 -0.000001287 -0.000002031 -0.000001286 20 6 -0.000000096 -0.000000503 -0.000000805 21 6 0.000000043 -0.000001168 -0.000000821 22 6 -0.000001059 -0.000000053 -0.000000034 23 6 0.000001168 -0.000000879 -0.000001214 24 6 -0.000000895 -0.000000604 -0.000002731 25 6 0.000000566 -0.000001476 -0.000000404 26 6 0.000000639 0.000000712 0.000000261 27 6 -0.000000457 0.000000574 0.000000457 28 6 0.000000969 0.000000887 -0.000001153 29 6 -0.000000629 0.000000928 0.000000929 30 6 0.000000453 0.000001090 0.000000507 31 6 0.000000198 -0.000000107 -0.000000464 32 1 0.000000344 -0.000000488 0.000000489 33 1 0.000000822 0.000000305 0.000001455 34 1 0.000000015 0.000000426 -0.000000969 35 1 0.000000209 -0.000000052 0.000000339 36 1 -0.000000004 -0.000000373 0.000000230 37 1 -0.000000162 -0.000000983 -0.000000107 38 1 0.000000091 -0.000001629 -0.000000198 39 1 -0.000000280 -0.000001079 -0.000000685 40 1 -0.000000392 -0.000000508 -0.000000280 41 1 -0.000000212 0.000000549 0.000000036 42 1 0.000000091 0.000001229 0.000000652 43 1 0.000000098 0.000001387 0.000000982 44 1 -0.000000310 0.000000002 0.000000444 45 1 0.000000072 -0.000000617 0.000000681 46 1 -0.000000547 0.000000829 -0.000000370 47 1 0.000000179 0.000001075 -0.000000434 48 1 -0.000000389 0.000001002 -0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003667 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 0.000003088 RMS 0.000000519 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 DE= 3.37D-10 DEPred=-2.32D-11 R=-1.45D+01 Trust test=-1.45D+01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00241 0.00374 0.00421 0.00544 Eigenvalues --- 0.00693 0.00756 0.00797 0.01020 0.01230 Eigenvalues --- 0.01453 0.01665 0.01696 0.01762 0.01844 Eigenvalues --- 0.01892 0.01978 0.02045 0.02103 0.02132 Eigenvalues --- 0.02155 0.02166 0.02204 0.02238 0.02275 Eigenvalues --- 0.02321 0.02408 0.02597 0.02727 0.02791 Eigenvalues --- 0.02932 0.03120 0.03463 0.03759 0.04427 Eigenvalues --- 0.04521 0.04831 0.05098 0.05286 0.05502 Eigenvalues --- 0.05559 0.05643 0.05884 0.06621 0.07052 Eigenvalues --- 0.07616 0.08089 0.08149 0.08424 0.10311 Eigenvalues --- 0.11573 0.11626 0.13046 0.13642 0.14270 Eigenvalues --- 0.14398 0.14524 0.14743 0.15108 0.15248 Eigenvalues --- 0.15449 0.15621 0.15716 0.16030 0.16131 Eigenvalues --- 0.16350 0.16728 0.18022 0.18559 0.19514 Eigenvalues --- 0.19892 0.20721 0.21160 0.21460 0.21867 Eigenvalues --- 0.22404 0.22665 0.23087 0.23146 0.23798 Eigenvalues --- 0.23930 0.24947 0.25686 0.25914 0.26878 Eigenvalues --- 0.27415 0.28015 0.28401 0.29576 0.30338 Eigenvalues --- 0.30971 0.31113 0.32330 0.32814 0.32890 Eigenvalues --- 0.33710 0.33930 0.34381 0.34629 0.34983 Eigenvalues --- 0.35218 0.35305 0.35438 0.35536 0.35676 Eigenvalues --- 0.35885 0.35921 0.36266 0.36553 0.36907 Eigenvalues --- 0.37173 0.38011 0.38459 0.38519 0.39696 Eigenvalues --- 0.40472 0.41745 0.41976 0.42575 0.43464 Eigenvalues --- 0.44207 0.46100 0.46494 0.46863 0.47004 Eigenvalues --- 0.47875 0.48718 0.48957 0.49639 0.50277 Eigenvalues --- 0.51171 0.51557 0.53646 0.54894 0.57567 Eigenvalues --- 0.61064 0.63745 1.26072 Eigenvalue 1 is 1.89D-09 Eigenvector: D67 D63 D65 D56 D62 1 0.26707 0.25744 0.23564 -0.21885 -0.20763 D54 D55 D73 D60 D61 1 -0.19133 -0.19115 -0.18543 -0.18012 -0.17993 En-DIIS/RFO-DIIS IScMMF= 0 using points: 205 204 203 202 201 RFO step: Lambda=-1.24749644D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03030 -0.12956 0.01642 0.98768 0.09516 Iteration 1 RMS(Cart)= 0.00015633 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 3.27945 0.00000 0.00000 0.00010 0.00010 3.27955 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00002 2.56286 R4 2.53570 0.00000 0.00000 0.00001 0.00000 2.53570 R5 2.64896 0.00000 -0.00001 0.00002 0.00001 2.64897 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00002 0.00002 2.55466 R8 2.54388 0.00000 0.00000 -0.00001 0.00000 2.54387 R9 2.73069 0.00000 0.00000 0.00004 0.00003 2.73073 R10 2.49387 0.00000 0.00000 0.00001 0.00001 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 -0.00001 0.00001 0.00000 2.49258 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 -0.00003 -0.00002 2.60670 R15 2.19087 0.00000 0.00000 0.00001 0.00001 2.19088 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06152 0.00000 0.00000 0.00002 0.00002 2.06154 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06092 R21 2.95612 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90146 0.00000 0.00000 -0.00001 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00006 0.00005 2.84633 R25 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R27 2.06476 0.00000 0.00000 -0.00001 -0.00002 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 -0.00002 -0.00002 2.58119 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 -0.00001 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00002 0.00002 2.61835 R36 2.04976 0.00000 0.00000 -0.00001 -0.00001 2.04975 R37 2.64401 0.00000 0.00000 0.00000 0.00001 2.64402 R38 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R39 2.64293 0.00000 0.00000 0.00003 0.00003 2.64296 R40 2.61952 0.00000 0.00000 0.00001 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 -0.00001 -0.00001 2.04768 R43 2.63332 0.00000 0.00000 0.00001 0.00001 2.63332 R44 2.63557 0.00000 0.00000 -0.00002 -0.00002 2.63555 R45 2.61843 0.00000 0.00000 -0.00001 0.00000 2.61842 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 -0.00001 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 -0.00004 -0.00004 1.56220 A2 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0.00002 0.00002 0.00071 D104 3.13225 0.00000 0.00000 0.00005 0.00005 3.13230 D105 -0.02622 0.00000 0.00001 0.00003 0.00005 -0.02617 D106 3.10458 0.00000 0.00001 -0.00002 -0.00002 3.10456 D107 -3.13263 0.00000 0.00001 -0.00006 -0.00005 -3.13268 D108 -0.00183 0.00000 0.00000 -0.00011 -0.00011 -0.00195 D109 3.14068 0.00000 0.00000 0.00002 0.00001 3.14069 D110 0.00094 0.00000 0.00000 0.00006 0.00005 0.00099 D111 0.00921 0.00000 0.00000 -0.00002 -0.00002 0.00919 D112 -3.13053 0.00000 0.00000 0.00002 0.00002 -3.13051 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 -0.00006 -0.00007 -0.00115 D115 -0.00146 0.00000 0.00000 -0.00004 -0.00004 -0.00150 D116 3.13865 0.00000 0.00000 -0.00010 -0.00011 3.13855 D117 0.00034 0.00000 0.00000 -0.00005 -0.00005 0.00030 D118 3.14134 0.00000 0.00000 -0.00004 -0.00005 3.14129 D119 -3.13976 0.00000 0.00000 0.00002 0.00002 -3.13974 D120 0.00124 0.00000 0.00000 0.00002 0.00002 0.00125 D121 3.13232 0.00000 -0.00001 0.00007 0.00007 3.13238 D122 0.00133 0.00000 0.00000 0.00013 0.00013 0.00145 D123 -0.00869 0.00000 0.00000 0.00007 0.00007 -0.00862 D124 -3.13968 0.00000 0.00000 0.00012 0.00013 -3.13955 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000761 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-2.988977D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988631 7.924918 6.666652 2 9 0 -2.032117 10.800177 2.837333 3 9 0 2.387631 9.510101 -0.021482 4 8 0 1.075858 8.398555 4.442503 5 7 0 1.120368 11.153640 5.093033 6 7 0 2.125850 10.890641 5.957546 7 7 0 2.739803 12.499553 4.489886 8 7 0 -0.505166 7.357812 6.483454 9 7 0 3.779508 4.285238 11.994638 10 6 0 3.068450 11.722298 5.555709 11 6 0 1.508275 12.107667 4.226139 12 6 0 -0.107254 10.392523 5.135246 13 6 0 -0.066090 9.167944 4.179905 14 6 0 -1.360564 8.308919 4.362867 15 6 0 -1.357815 7.090947 3.428019 16 6 0 -1.491126 7.853060 5.792492 17 6 0 -2.205414 7.240574 8.035290 18 6 0 -0.886426 7.012473 7.763356 19 6 0 2.993139 4.750342 11.280898 20 6 0 0.113038 6.438031 8.683177 21 6 0 -0.104026 6.415869 10.065667 22 6 0 0.834658 5.861063 10.920577 23 6 0 2.016655 5.324695 10.398252 24 6 0 2.249191 5.351359 9.019382 25 6 0 1.301589 5.904923 8.172542 26 6 0 0.048590 9.657517 2.738886 27 6 0 1.174515 9.344581 1.979814 28 6 0 1.292221 9.826395 0.686015 29 6 0 0.322422 10.622890 0.099411 30 6 0 -0.806408 10.942092 0.845704 31 6 0 -0.921983 10.458285 2.137323 32 1 0 4.026261 11.774863 6.052996 33 1 0 0.868702 12.478517 3.437988 34 1 0 0.945555 7.984665 5.312469 35 1 0 -2.220495 8.939541 4.125011 36 1 0 -2.753258 7.027740 8.940950 37 1 0 -1.004603 6.851934 10.484402 38 1 0 0.662364 5.849119 11.990707 39 1 0 3.167339 4.937782 8.618057 40 1 0 1.476092 5.923165 7.103254 41 1 0 1.956010 8.733223 2.410445 42 1 0 0.451011 10.983195 -0.913958 43 1 0 -1.596866 11.561372 0.438734 44 1 0 -0.943582 11.045966 4.882909 45 1 0 -0.223620 10.055359 6.165864 46 1 0 -0.469920 6.482203 3.609860 47 1 0 -2.246667 6.478238 3.596362 48 1 0 -1.352426 7.411044 2.383674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883208 0.000000 3 F 8.726290 5.419529 0.000000 4 O 4.657386 4.243097 4.783664 0.000000 5 N 5.457545 3.892465 5.519550 2.831195 0.000000 6 N 5.954516 5.199288 6.141921 3.099731 1.351867 7 N 7.647258 5.328230 5.423402 4.425962 2.190397 8 N 2.553972 5.241723 7.437393 2.783571 4.357056 9 N 9.351065 12.652101 13.176632 9.014645 10.093469 10 C 7.234813 5.852834 6.038409 4.031987 2.081457 11 C 6.608605 4.021528 5.055977 3.740497 1.346160 12 C 4.091041 3.025176 5.796116 2.419826 1.445038 13 C 4.033643 2.886511 4.877445 1.401772 2.486860 14 C 2.847013 2.997433 5.891886 2.439371 3.844555 15 C 3.720728 3.816016 5.637351 2.943091 5.041739 16 C 1.735466 4.208460 7.182815 2.951177 4.266494 17 C 1.718990 6.302346 9.547691 5.001579 5.918597 18 C 2.540587 6.318624 8.806889 4.098762 5.320443 19 C 8.194557 11.538955 12.278669 7.984301 9.099404 20 C 3.987174 7.602887 9.506970 4.770114 6.011723 21 C 4.706536 8.671130 10.841273 6.078087 6.976582 22 C 6.080536 9.897074 11.638550 6.961500 7.877389 23 C 6.763053 10.175508 11.235039 6.767914 7.932545 24 C 6.292323 9.286385 9.952463 5.622271 7.096261 25 C 4.975347 7.971296 9.017695 4.492476 6.088123 26 C 5.258703 2.375859 3.621115 2.354268 2.988159 27 C 6.427572 3.624443 2.346110 2.639988 3.601077 28 C 7.596665 4.077700 1.341834 4.024518 4.605748 29 C 7.833950 3.615453 2.349043 4.937386 5.084749 30 C 6.910055 2.342880 3.606175 4.790560 4.668728 31 C 5.586037 1.356209 4.063623 3.680722 3.659363 32 H 8.025420 6.927802 6.686818 4.764244 3.122765 33 H 6.785172 3.404756 4.804849 4.206906 2.134903 34 H 4.161154 4.787477 5.732152 0.972175 3.181370 35 H 2.842435 2.270587 6.225252 3.355505 4.123186 36 H 2.456167 7.211481 10.626196 6.064428 6.843573 37 H 4.434285 8.667299 11.355470 6.574564 7.217135 38 H 6.781170 10.749765 12.675647 7.977843 8.713530 39 H 7.115260 9.737494 9.805900 5.812615 7.433221 40 H 4.912372 7.368234 8.028629 3.656137 5.614748 41 H 6.574050 4.512171 2.589228 2.239627 3.708503 42 H 8.868475 4.502400 2.591721 5.980174 6.046572 43 H 7.344915 2.553848 4.505079 5.759952 5.404823 44 H 4.135808 2.330172 6.124452 3.358703 2.077411 45 H 3.526309 3.860639 6.737892 2.720959 2.040464 46 H 4.215366 4.656410 5.524528 2.599063 5.152779 47 H 3.474201 4.393326 6.614961 3.929726 5.952842 48 H 4.613582 3.486260 4.917198 3.333245 5.240454 6 7 8 9 10 6 N 0.000000 7 N 2.262644 0.000000 8 N 4.436181 6.398565 0.000000 9 N 9.100133 11.174849 7.627076 0.000000 10 C 1.319705 1.359453 5.716658 9.862823 0.000000 11 C 2.204614 1.319014 5.631212 11.256042 2.085764 12 C 2.431265 3.600249 3.344469 9.972818 3.468455 13 C 3.306402 4.366777 2.962382 9.984964 4.271171 14 C 4.622052 5.864346 2.476530 10.042623 5.717534 15 C 5.742134 6.868118 3.183381 10.375503 6.750430 16 C 4.726167 6.417744 1.301852 8.886819 5.984714 17 C 6.033230 8.042507 2.304948 7.760782 7.351722 18 C 5.232107 7.346644 1.379408 6.863855 6.534310 19 C 8.172731 10.306904 6.484789 1.159364 9.021731 20 C 5.595196 7.824681 2.463118 5.389183 6.814616 21 C 6.470904 8.728568 3.725643 4.831393 7.652615 22 C 7.183001 9.436785 4.870671 3.508415 8.253830 23 C 7.121204 9.322570 5.081219 2.595490 8.092331 24 C 6.330379 8.476657 4.247736 3.511500 7.297745 25 C 5.517517 7.688924 2.868495 4.834447 6.619023 26 C 4.024347 4.287866 4.429117 11.333581 4.617073 27 C 4.372378 4.324862 5.201092 11.518664 4.693352 28 C 5.442113 4.869364 6.552466 12.836509 5.519362 29 C 6.135290 5.351809 7.218147 13.914514 6.206493 30 C 5.893361 5.318022 6.687454 13.771095 6.148772 31 C 4.906151 4.807286 5.354954 12.545006 5.404317 32 H 2.098219 2.150224 6.342670 9.563393 1.080490 33 H 3.232637 2.146614 6.114246 12.199134 3.145712 34 H 3.202174 4.927492 1.966912 8.146682 4.305317 35 H 5.104477 6.116483 3.317601 10.935886 6.145207 36 H 6.901333 8.940158 3.346961 7.715139 8.209203 37 H 6.826662 9.047121 4.063611 5.635287 8.037551 38 H 7.997360 10.237496 5.828302 3.487454 9.038400 39 H 6.602996 8.625831 4.888799 3.493116 7.444287 40 H 5.139130 7.188570 2.523440 5.649262 6.209706 41 H 4.155144 4.373059 4.953640 10.722242 4.479372 42 H 7.073275 6.061307 8.293334 14.918893 7.018109 43 H 6.690724 6.008221 7.443143 14.676050 6.926363 44 H 3.255823 3.979284 4.044310 10.889983 4.123892 45 H 2.502219 4.191046 2.730731 9.126551 3.740147 46 H 5.628852 6.876428 3.004243 9.653434 6.615511 47 H 6.645554 7.868894 3.484505 10.566696 7.719435 48 H 6.081000 6.861151 4.186751 11.334815 6.942108 11 12 13 14 15 11 C 0.000000 12 C 2.525495 0.000000 13 C 3.335076 1.553694 0.000000 14 C 4.762291 2.551228 1.564309 0.000000 15 C 5.832577 3.921599 2.558868 1.535385 0.000000 16 C 5.436134 2.965796 2.521921 1.506214 2.487835 17 C 7.210390 4.769415 4.812013 3.916864 4.686978 18 C 6.648872 4.351874 4.261471 3.670001 4.361596 19 C 10.300712 8.900318 8.904953 8.915007 9.277766 20 C 7.345519 5.317363 5.269153 4.933234 5.496034 21 C 8.312411 6.334259 6.497504 6.138766 6.788674 22 C 9.180922 7.408872 7.561976 7.335840 7.903036 23 C 9.184887 7.608752 7.601068 7.532402 7.942975 24 C 8.316961 6.786213 6.583874 6.592468 6.877500 25 C 7.354648 5.598978 5.334698 5.232579 5.566829 26 C 3.216494 2.511387 1.526226 2.538060 3.006686 27 C 3.576593 3.563406 2.531936 3.630174 3.686306 28 C 4.217032 4.698371 3.806025 4.781134 4.692968 29 C 4.543203 5.059380 4.349510 5.134585 5.135898 30 C 4.259538 4.380755 3.848709 4.428445 4.669445 31 C 3.604132 3.107355 2.563137 3.124928 3.632466 32 H 3.128645 4.454107 5.201138 6.624740 7.603805 33 H 1.080632 2.860865 3.519115 4.817736 5.829528 34 H 4.300688 2.633932 1.925170 2.514969 3.107313 35 H 4.893973 2.756360 2.167173 1.092584 2.155764 36 H 8.136078 5.727695 5.871022 4.953772 5.687149 37 H 8.550038 6.477227 6.781696 6.302595 7.069260 38 H 10.008672 8.260277 8.517857 8.266002 8.884981 39 H 8.570222 7.253077 6.931561 7.069166 7.214543 40 H 6.821063 5.133732 4.631727 4.609573 4.785614 41 H 3.857990 3.799326 2.721922 3.871905 3.835878 42 H 5.366828 6.103559 5.432308 6.186958 6.105261 43 H 4.927959 5.063831 4.697673 5.102266 5.383091 44 H 2.751392 1.090921 2.188875 2.817045 4.234439 45 H 3.312698 1.090594 2.180907 2.755629 4.191651 46 H 5.994906 4.212948 2.775110 2.167293 1.091784 47 H 6.796078 4.718780 3.511404 2.173500 1.092616 48 H 5.799703 4.243916 2.822730 2.173351 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432178 0.000000 18 C 2.226332 1.365909 0.000000 19 C 7.736801 6.615147 5.704504 0.000000 20 C 3.596069 2.537529 1.474782 4.229826 0.000000 21 C 4.716947 3.036181 2.503741 3.720645 1.399603 22 C 5.972820 4.412478 3.775701 2.454093 2.420658 23 C 6.317451 5.203849 4.268390 1.436128 2.793700 24 C 5.537265 4.937720 3.764173 2.455429 2.420133 25 C 4.154412 3.755246 2.486265 3.722402 1.399145 26 C 3.866691 6.242920 5.754634 10.281862 6.760461 27 C 4.885365 7.247038 6.567767 10.532074 7.383078 28 C 6.141431 8.540010 7.921705 11.870593 8.765049 29 C 6.585749 8.989338 8.557598 12.909113 9.551854 30 C 5.872109 8.206619 7.956269 12.714857 9.086139 31 C 4.524531 6.840094 6.597510 11.467944 7.751252 32 H 6.774213 7.957578 7.052672 8.817153 7.121302 33 H 5.701520 7.617180 7.187971 11.213793 8.035578 34 H 2.486998 4.230370 3.210632 7.090528 3.800899 35 H 2.119649 4.263450 4.327920 9.794799 5.699106 36 H 3.490976 1.079652 2.207265 6.609310 2.937661 37 H 4.822134 2.755202 2.728338 4.586178 2.159826 38 H 6.860843 5.079923 4.650015 2.672761 3.404164 39 H 6.179317 5.874431 4.633343 2.675107 3.403489 40 H 3.774517 4.019670 2.683994 4.596700 2.149223 41 H 4.908735 7.154323 6.300324 9.778748 6.929042 42 H 7.651543 10.057478 9.635931 13.929299 10.624394 43 H 6.513485 8.760554 8.651434 13.601867 9.856127 44 H 3.364788 5.100073 4.956744 9.801373 6.065604 45 H 2.568287 3.917305 3.500064 8.040790 4.419871 46 H 2.772363 4.813679 4.207873 8.592842 5.106891 47 H 2.698882 4.504102 4.415824 9.460089 5.607629 48 H 3.440154 5.718166 5.414518 10.252993 6.540495 21 22 23 24 25 21 C 0.000000 22 C 1.385572 0.000000 23 C 2.408021 1.399154 0.000000 24 C 2.786670 2.423890 1.398594 0.000000 25 C 2.412622 2.787767 2.408686 1.386190 0.000000 26 C 8.013319 9.053785 9.017345 7.926555 6.721352 27 C 8.694426 9.601439 9.366898 8.164329 7.085003 28 C 10.077652 10.985421 10.729290 9.507194 8.451397 29 C 10.826225 11.833639 11.705017 10.538850 9.401777 30 C 10.295035 11.402325 11.435733 10.363493 9.137793 31 C 8.936936 10.068058 10.160329 9.137821 7.880434 32 H 7.866360 8.297753 8.032710 7.295123 6.809736 33 H 9.034824 9.989044 10.046902 9.157188 8.112677 34 H 5.114258 5.997738 5.838483 4.730219 3.554167 35 H 6.792625 8.061681 8.388928 7.537109 6.164129 36 H 2.942414 4.260657 5.270310 5.276448 4.277026 37 H 1.084679 2.134234 3.386426 3.871070 3.400007 38 H 2.148101 1.083977 2.155235 3.405078 3.871706 39 H 3.870678 3.405208 2.154731 1.084021 2.148224 40 H 3.393438 3.871337 3.392254 2.143873 1.083587 41 H 8.259316 9.051468 8.684861 7.429738 6.452078 42 H 11.904651 12.901149 12.745037 11.559511 10.443985 43 H 11.017378 12.176817 12.294132 11.268716 10.010407 44 H 7.000260 8.154680 8.480269 7.728698 6.503292 45 H 5.335602 6.428014 6.731353 6.031996 4.855835 46 H 6.466508 7.452135 7.321554 6.159164 4.928444 47 H 6.815182 7.969918 8.110012 7.133845 5.818955 48 H 7.846139 8.947876 8.940751 7.826019 6.543943 26 27 28 29 30 26 C 0.000000 27 C 1.393494 0.000000 28 C 2.406121 1.385610 0.000000 29 C 2.823784 2.428179 1.385286 0.000000 30 C 2.442395 2.786091 2.382126 1.390360 0.000000 31 C 1.394675 2.379169 2.721815 2.393475 1.384090 32 H 5.593598 5.534396 6.330560 7.105677 7.152908 33 H 3.019829 3.470065 3.845319 3.858480 3.447685 34 H 3.197860 3.606713 4.991615 5.875755 5.636287 35 H 2.754193 4.036337 4.995235 5.050301 4.094350 36 H 7.296004 8.321812 9.609491 10.027847 9.200292 37 H 8.305030 9.126328 10.494342 11.127854 10.472496 38 H 10.023812 10.615956 12.000479 12.818244 12.341262 39 H 8.158869 8.213251 9.504309 10.629268 10.594898 40 H 5.918687 6.168199 7.513320 8.513060 8.340046 41 H 2.144864 1.081635 2.146928 3.402988 3.867617 42 H 3.906743 3.403298 2.146098 1.083177 2.163147 43 H 3.409237 3.869063 3.379071 2.163228 1.083493 44 H 2.740261 3.976054 4.909184 4.966247 4.040869 45 H 3.460716 4.470235 5.690250 6.117361 5.424946 46 H 3.333176 3.681633 4.778873 5.486013 5.257793 47 H 4.013887 4.746961 5.674857 6.000585 5.437504 48 H 2.671266 3.207350 3.963599 4.282397 3.889959 31 32 33 34 35 31 C 0.000000 32 H 6.446006 0.000000 33 H 2.996602 4.159757 0.000000 34 H 4.437121 4.940115 4.869733 0.000000 35 H 2.818443 7.125877 4.747577 3.513647 0.000000 36 H 7.836552 8.765690 8.550565 5.269041 5.208847 37 H 9.093202 8.317583 9.209759 5.642259 6.802820 38 H 10.992895 9.038067 10.823147 7.017095 8.929208 39 H 9.444491 7.352752 9.432897 5.014652 8.076527 40 H 7.139927 6.469063 7.534969 2.781756 5.624342 41 H 3.366493 5.177421 4.033027 3.162768 4.519457 42 H 3.386880 7.870680 4.620594 6.928503 6.058438 43 H 2.134824 7.948904 3.989450 6.558204 4.566350 44 H 2.807860 5.157493 2.724770 3.622834 2.577196 45 H 4.108431 4.585948 3.808697 2.526466 3.065557 46 H 4.264030 7.361848 6.146319 2.675787 3.060785 47 H 4.441211 8.569651 6.762689 3.924873 2.517572 48 H 3.087337 7.838183 5.632431 3.766643 2.474289 36 37 38 39 40 36 H 0.000000 37 H 2.339006 0.000000 38 H 4.728281 2.460360 0.000000 39 H 6.286942 4.955029 4.298861 0.000000 40 H 4.741794 4.295186 4.955283 2.475060 0.000000 41 H 8.230028 8.803026 10.088261 7.376120 5.490830 42 H 11.091987 12.211009 13.890061 11.609685 9.535743 43 H 9.704573 11.110582 13.083656 11.552962 9.254636 44 H 5.990724 6.997883 8.950256 8.255963 6.085052 45 H 4.823551 5.433381 7.239214 6.610707 4.565386 46 H 5.825097 6.905209 8.480652 6.379414 4.037733 47 H 5.396591 7.009099 8.906362 7.543334 5.144447 48 H 6.716183 8.127447 9.939521 8.087820 5.699889 41 42 43 44 45 41 H 0.000000 42 H 4.287080 0.000000 43 H 4.950657 2.521481 0.000000 44 H 4.457521 5.962591 4.521406 0.000000 45 H 4.538943 7.172161 6.078972 1.773591 0.000000 46 H 3.520060 6.447633 6.092947 4.761611 4.400143 47 H 4.914657 6.922073 6.019228 4.921115 4.846736 48 H 3.562951 5.185270 4.589964 4.430123 4.750955 46 47 48 46 H 0.000000 47 H 1.776804 0.000000 48 H 1.773441 1.772120 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329256 0.0729453 0.0654506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5949888598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5525391630 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000287 -0.000063 0.000035 Rot= 1.000000 0.000002 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1354 735. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3122 1644. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 5 cycles NFock= 5 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 0.000030713 0.000005425 -0.000005926 2 9 0.000005214 0.000002209 -0.000002503 3 9 -0.000004176 0.000003927 -0.000002373 4 8 -0.000004274 0.000003369 -0.000006161 5 7 0.000003976 -0.000004470 0.000006155 6 7 -0.000004977 -0.000002422 0.000008526 7 7 0.000000808 0.000001968 -0.000004673 8 7 -0.000008527 0.000010745 -0.000015185 9 7 -0.000004530 -0.000000926 -0.000006360 10 6 -0.000018501 -0.000006136 -0.000009509 11 6 -0.000000285 0.000006467 0.000003508 12 6 0.000009874 0.000002013 0.000002707 13 6 -0.000001224 0.000008618 -0.000001924 14 6 0.000011894 -0.000006179 0.000014319 15 6 0.000001467 0.000002932 0.000001896 16 6 -0.000025800 -0.000007589 -0.000013718 17 6 -0.000012450 -0.000003588 0.000000605 18 6 0.000006313 -0.000005477 0.000013179 19 6 0.000000348 0.000001150 0.000007225 20 6 0.000006425 -0.000000601 0.000000082 21 6 0.000001240 -0.000003560 0.000007764 22 6 0.000007106 0.000000609 -0.000017445 23 6 0.000009675 -0.000009161 -0.000007481 24 6 -0.000016672 0.000002750 0.000014611 25 6 0.000008997 0.000000196 0.000001427 26 6 0.000006953 -0.000017537 -0.000001866 27 6 0.000001077 -0.000004249 0.000004284 28 6 0.000001528 0.000001749 0.000006635 29 6 0.000005560 0.000005607 -0.000005621 30 6 -0.000004074 -0.000002030 0.000005718 31 6 -0.000006670 0.000009987 0.000007372 32 1 0.000002093 0.000000008 0.000001273 33 1 0.000003362 0.000001006 -0.000000242 34 1 -0.000000842 0.000002279 0.000000152 35 1 -0.000002755 0.000000716 0.000002643 36 1 -0.000001411 -0.000002644 0.000003940 37 1 -0.000005342 0.000000372 0.000000177 38 1 -0.000002885 -0.000000905 0.000000405 39 1 -0.000001970 -0.000001010 -0.000003167 40 1 -0.000002062 0.000000066 -0.000005944 41 1 -0.000000444 0.000001294 0.000000029 42 1 -0.000001939 -0.000000240 0.000001045 43 1 0.000000131 -0.000000851 -0.000000872 44 1 0.000008841 0.000000764 -0.000003605 45 1 0.000003393 0.000004579 0.000003190 46 1 -0.000003514 0.000002512 -0.000001954 47 1 -0.000003769 -0.000003522 -0.000001211 48 1 0.000002106 -0.000000220 -0.000001127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030713 RMS 0.000006851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021057 RMS 0.000004306 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 DE= 1.24D-08 DEPred=-2.99D-10 R=-4.15D+01 Trust test=-4.15D+01 RLast= 9.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00221 0.00303 0.00358 0.00412 Eigenvalues --- 0.00654 0.00746 0.00865 0.01215 0.01428 Eigenvalues --- 0.01590 0.01678 0.01713 0.01828 0.01852 Eigenvalues --- 0.01878 0.01990 0.02045 0.02083 0.02120 Eigenvalues --- 0.02157 0.02173 0.02227 0.02252 0.02293 Eigenvalues --- 0.02325 0.02430 0.02467 0.02673 0.02786 Eigenvalues --- 0.02930 0.03167 0.03598 0.04101 0.04417 Eigenvalues --- 0.04677 0.04865 0.05052 0.05228 0.05478 Eigenvalues --- 0.05519 0.05580 0.05937 0.06517 0.06992 Eigenvalues --- 0.07681 0.07856 0.08184 0.08385 0.10194 Eigenvalues --- 0.11590 0.12659 0.13000 0.13673 0.13974 Eigenvalues --- 0.14364 0.14625 0.14911 0.15019 0.15373 Eigenvalues --- 0.15475 0.15703 0.15778 0.15995 0.16324 Eigenvalues --- 0.16639 0.17247 0.17902 0.18351 0.19540 Eigenvalues --- 0.19912 0.20612 0.21279 0.21762 0.21936 Eigenvalues --- 0.22276 0.22555 0.22778 0.23162 0.23771 Eigenvalues --- 0.23829 0.24449 0.25272 0.25895 0.26835 Eigenvalues --- 0.27952 0.28127 0.28926 0.29296 0.30114 Eigenvalues --- 0.30277 0.31618 0.32235 0.32848 0.33223 Eigenvalues --- 0.33569 0.33862 0.34349 0.34511 0.34969 Eigenvalues --- 0.35182 0.35265 0.35400 0.35524 0.35668 Eigenvalues --- 0.35906 0.35923 0.36276 0.36424 0.36743 Eigenvalues --- 0.37207 0.38094 0.38355 0.38797 0.39423 Eigenvalues --- 0.40832 0.41741 0.41963 0.42328 0.43508 Eigenvalues --- 0.44079 0.45778 0.46467 0.46849 0.46921 Eigenvalues --- 0.47555 0.47788 0.48730 0.49610 0.50138 Eigenvalues --- 0.50969 0.51549 0.53525 0.54660 0.57461 Eigenvalues --- 0.60744 0.63786 1.26012 Eigenvalue 1 is 1.72D-08 Eigenvector: D73 D74 D75 D76 D57 1 0.28474 0.27522 0.25540 0.24589 -0.19586 D58 D34 D60 D54 D61 1 -0.19573 0.19433 -0.19208 -0.19201 -0.19194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 206 205 204 203 202 RFO step: Lambda=-9.05036868D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00547 0.09094 0.21241 -0.00061 0.69180 Iteration 1 RMS(Cart)= 0.00017052 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 3.27955 -0.00002 -0.00010 0.00000 -0.00010 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56286 -0.00001 -0.00001 0.00000 -0.00002 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64897 -0.00001 -0.00001 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55466 -0.00001 -0.00002 0.00000 -0.00002 2.55464 R8 2.54387 0.00000 0.00001 0.00000 0.00001 2.54388 R9 2.73073 -0.00002 -0.00003 0.00000 -0.00003 2.73069 R10 2.49388 0.00000 -0.00001 0.00000 -0.00001 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49258 -0.00001 -0.00001 0.00000 -0.00001 2.49257 R13 2.46014 -0.00001 0.00000 0.00000 0.00000 2.46015 R14 2.60670 0.00001 0.00003 0.00000 0.00002 2.60673 R15 2.19088 -0.00001 -0.00001 0.00000 -0.00001 2.19087 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06154 -0.00001 -0.00002 0.00000 -0.00002 2.06153 R20 2.06092 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00001 0.00001 0.00000 0.00001 2.95613 R22 2.88415 -0.00001 -0.00002 0.00000 -0.00002 2.88413 R23 2.90146 0.00000 0.00001 0.00000 0.00000 2.90146 R24 2.84633 -0.00002 -0.00006 0.00000 -0.00006 2.84628 R25 2.06469 0.00000 0.00001 0.00000 0.00001 2.06469 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06475 0.00001 0.00001 0.00000 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58119 0.00001 0.00002 0.00000 0.00002 2.58122 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00001 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61835 -0.00001 -0.00002 0.00000 -0.00002 2.61833 R36 2.04975 0.00001 0.00001 0.00000 0.00001 2.04976 R37 2.64402 0.00000 0.00000 0.00000 -0.00001 2.64401 R38 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R39 2.64296 -0.00001 -0.00003 0.00000 -0.00003 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04768 0.00000 0.00001 0.00000 0.00001 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63332 R44 2.63555 0.00000 0.00002 0.00000 0.00002 2.63557 R45 2.61842 0.00000 0.00001 0.00000 0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00001 0.00000 0.00001 2.62741 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56220 0.00001 0.00004 0.00000 0.00004 1.56224 A2 1.86724 0.00000 -0.00001 0.00000 -0.00001 1.86723 A3 1.91279 0.00001 0.00002 0.00000 0.00002 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26126 0.00000 -0.00002 0.00000 -0.00002 2.26124 A6 1.78638 -0.00001 -0.00002 0.00000 -0.00002 1.78636 A7 1.78505 -0.00001 -0.00002 0.00000 -0.00002 1.78503 A8 1.95884 0.00001 0.00001 0.00000 0.00001 1.95885 A9 2.01126 0.00001 0.00003 0.00000 0.00003 2.01128 A10 2.12195 -0.00001 -0.00001 0.00000 -0.00001 2.12195 A11 2.14996 -0.00001 -0.00002 0.00000 -0.00002 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14402 0.00000 0.00002 0.00000 0.00002 2.14404 A14 2.20990 0.00000 -0.00002 0.00000 -0.00002 2.20988 A15 1.95484 0.00000 0.00001 0.00000 0.00001 1.95484 A16 1.90608 -0.00001 -0.00006 0.00000 -0.00006 1.90602 A17 1.85572 0.00000 -0.00001 0.00000 -0.00001 1.85571 A18 1.92857 0.00000 -0.00003 0.00000 -0.00003 1.92853 A19 1.91795 0.00001 0.00006 0.00000 0.00006 1.91802 A20 1.89860 0.00000 0.00003 0.00000 0.00003 1.89863 A21 1.91665 0.00000 0.00001 0.00000 0.00001 1.91665 A22 1.92923 0.00000 -0.00001 0.00000 -0.00001 1.92922 A23 1.86683 0.00000 -0.00002 0.00000 -0.00002 1.86681 A24 1.91662 0.00001 0.00005 0.00000 0.00005 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92704 -0.00001 -0.00003 0.00000 -0.00003 1.92701 A27 1.94220 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92724 0.00001 0.00005 0.00000 0.00004 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91557 0.00000 -0.00001 0.00000 -0.00001 1.91556 A31 1.90363 0.00000 -0.00001 0.00000 -0.00001 1.90362 A32 1.88924 0.00000 -0.00002 0.00000 -0.00002 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92791 0.00000 0.00002 0.00000 0.00002 1.92793 A35 1.92802 0.00000 0.00002 0.00000 0.00002 1.92804 A36 1.89997 0.00000 -0.00001 0.00000 -0.00001 1.89996 A37 1.89507 0.00000 -0.00003 0.00000 -0.00003 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 -0.00001 0.00000 -0.00001 1.98440 A40 2.14166 0.00001 0.00005 0.00000 0.00005 2.14171 A41 2.15706 0.00000 -0.00004 0.00000 -0.00004 2.15702 A42 1.92618 -0.00001 -0.00003 0.00000 -0.00003 1.92615 A43 2.11199 0.00001 0.00002 0.00000 0.00002 2.11201 A44 2.24475 0.00000 0.00001 0.00000 0.00001 2.24476 A45 1.99305 -0.00001 -0.00002 0.00000 -0.00002 1.99303 A46 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A47 2.20843 0.00000 0.00001 0.00000 0.00001 2.20844 A48 2.11430 0.00000 -0.00001 0.00000 -0.00001 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10684 0.00000 -0.00002 0.00000 -0.00002 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07746 0.00000 0.00002 0.00000 0.00002 2.07748 A54 2.08919 0.00001 0.00004 0.00000 0.00004 2.08923 A55 2.10117 -0.00001 -0.00004 0.00000 -0.00004 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09242 0.00000 -0.00002 0.00000 -0.00002 2.09240 A58 2.09498 0.00001 0.00005 0.00000 0.00006 2.09504 A59 2.09578 -0.00001 -0.00004 0.00000 -0.00004 2.09574 A60 2.09007 0.00001 0.00003 0.00000 0.00003 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10039 -0.00001 -0.00004 0.00000 -0.00004 2.10035 A63 2.10587 0.00000 -0.00002 0.00000 -0.00002 2.10586 A64 2.08350 0.00000 -0.00001 0.00000 -0.00001 2.08349 A65 2.09380 0.00000 0.00003 0.00000 0.00003 2.09383 A66 2.09785 0.00001 0.00002 0.00000 0.00002 2.09787 A67 2.14020 -0.00001 -0.00005 0.00000 -0.00004 2.14016 A68 2.04460 0.00000 0.00002 0.00000 0.00002 2.04462 A69 2.09345 -0.00001 -0.00002 0.00000 -0.00002 2.09343 A70 2.08730 0.00000 0.00001 0.00000 0.00001 2.08730 A71 2.10240 0.00000 0.00001 0.00000 0.00001 2.10241 A72 2.07112 0.00000 0.00002 0.00000 0.00002 2.07114 A73 2.07575 -0.00001 -0.00004 0.00000 -0.00004 2.07571 A74 2.13632 0.00000 0.00002 0.00000 0.00002 2.13633 A75 2.06360 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11990 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08218 0.00000 0.00001 0.00000 0.00001 2.08219 A81 2.08490 0.00000 0.00002 0.00000 0.00002 2.08492 A82 2.05093 0.00000 -0.00001 0.00000 -0.00001 2.05092 A83 2.14730 0.00000 -0.00001 0.00000 -0.00001 2.14729 A84 3.14008 0.00000 0.00002 0.00000 0.00002 3.14011 A85 3.14378 0.00000 0.00004 0.00000 0.00004 3.14382 D1 -0.00053 0.00000 -0.00010 0.00000 -0.00010 -0.00064 D2 3.12909 0.00000 0.00003 0.00000 0.00003 3.12912 D3 0.00830 0.00000 0.00009 0.00000 0.00009 0.00839 D4 -3.11029 0.00000 0.00005 0.00000 0.00005 -3.11024 D5 1.21043 0.00000 0.00007 0.00001 0.00008 1.21051 D6 -0.90692 -0.00001 0.00001 0.00001 0.00002 -0.90690 D7 -3.00550 0.00000 0.00006 0.00001 0.00007 -3.00543 D8 0.00671 0.00000 -0.00004 0.00000 -0.00004 0.00667 D9 3.08194 0.00000 -0.00004 0.00000 -0.00004 3.08190 D10 -0.00848 0.00000 0.00004 0.00000 0.00004 -0.00844 D11 3.13700 0.00000 -0.00002 0.00000 -0.00002 3.13698 D12 -3.07606 0.00000 0.00004 0.00000 0.00004 -3.07602 D13 0.06943 0.00000 -0.00002 0.00000 -0.00002 0.06941 D14 -1.60697 0.00000 -0.00003 0.00000 -0.00003 -1.60700 D15 2.53407 0.00000 0.00004 0.00000 0.00005 2.53411 D16 0.48828 0.00000 0.00004 0.00000 0.00004 0.48832 D17 1.45350 0.00000 -0.00003 0.00000 -0.00003 1.45347 D18 -0.68865 0.00000 0.00004 0.00001 0.00005 -0.68860 D19 -2.73444 0.00000 0.00004 0.00001 0.00005 -2.73439 D20 -0.00303 0.00000 0.00002 0.00000 0.00003 -0.00301 D21 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D22 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D23 -3.13649 0.00000 0.00002 0.00000 0.00003 -3.13646 D24 0.00608 0.00000 -0.00002 0.00000 -0.00002 0.00606 D25 -3.13958 0.00000 0.00004 0.00000 0.00004 -3.13954 D26 -0.00741 0.00000 0.00009 0.00000 0.00008 -0.00733 D27 -3.13692 0.00000 -0.00005 0.00000 -0.00005 -3.13697 D28 0.01422 0.00000 -0.00002 0.00000 -0.00001 0.01421 D29 -3.13894 0.00000 -0.00002 0.00000 -0.00002 -3.13896 D30 0.92562 0.00000 -0.00002 -0.00001 -0.00003 0.92560 D31 3.05053 0.00000 0.00001 -0.00001 0.00000 3.05053 D32 -1.11676 0.00000 -0.00001 -0.00001 -0.00001 -1.11677 D33 3.05496 0.00000 -0.00011 -0.00001 -0.00012 3.05485 D34 -1.10332 0.00000 -0.00008 -0.00001 -0.00009 -1.10341 D35 1.01258 0.00000 -0.00010 -0.00001 -0.00010 1.01248 D36 -1.13290 0.00000 -0.00005 -0.00001 -0.00006 -1.13296 D37 0.99201 0.00000 -0.00003 -0.00001 -0.00003 0.99197 D38 3.10791 0.00000 -0.00004 -0.00001 -0.00004 3.10786 D39 -1.02882 0.00000 -0.00002 0.00000 -0.00002 -1.02884 D40 1.10300 0.00000 -0.00001 0.00000 0.00000 1.10300 D41 -3.11761 0.00000 -0.00001 0.00000 -0.00001 -3.11762 D42 3.13699 0.00000 -0.00006 0.00000 -0.00006 3.13694 D43 -1.01437 0.00000 -0.00004 0.00000 -0.00004 -1.01441 D44 1.04820 0.00000 -0.00004 0.00000 -0.00004 1.04816 D45 1.03330 0.00000 -0.00006 0.00000 -0.00007 1.03324 D46 -3.11806 0.00000 -0.00005 0.00000 -0.00005 -3.11811 D47 -1.05549 0.00000 -0.00005 0.00000 -0.00005 -1.05554 D48 -0.03565 0.00000 -0.00003 0.00000 -0.00003 -0.03568 D49 -3.14112 0.00000 0.00006 0.00000 0.00006 -3.14106 D50 2.03800 0.00000 -0.00003 0.00000 -0.00003 2.03797 D51 -1.06747 0.00000 0.00006 0.00000 0.00006 -1.06741 D52 -2.13562 0.00000 0.00001 0.00000 0.00001 -2.13562 D53 1.04209 0.00000 0.00010 0.00000 0.00010 1.04219 D54 1.00202 0.00000 0.00017 0.00001 0.00018 1.00220 D55 3.10008 0.00000 0.00017 0.00001 0.00018 3.10025 D56 -1.09002 0.00000 0.00020 0.00000 0.00020 -1.08981 D57 -1.13654 0.00000 0.00013 0.00001 0.00013 -1.13641 D58 0.96151 0.00000 0.00012 0.00001 0.00013 0.96164 D59 3.05460 0.00000 0.00015 0.00000 0.00016 3.05476 D60 3.07960 0.00000 0.00016 0.00001 0.00017 3.07977 D61 -1.10553 0.00000 0.00016 0.00001 0.00017 -1.10536 D62 0.98756 0.00000 0.00019 0.00000 0.00019 0.98775 D63 2.36353 0.00000 -0.00022 -0.00002 -0.00024 2.36329 D64 -0.79122 0.00000 -0.00007 -0.00002 -0.00009 -0.79131 D65 -1.77224 0.00000 -0.00020 -0.00002 -0.00022 -1.77246 D66 1.35619 0.00000 -0.00005 -0.00002 -0.00007 1.35612 D67 0.30368 0.00000 -0.00023 -0.00002 -0.00025 0.30343 D68 -2.85107 0.00000 -0.00008 -0.00001 -0.00010 -2.85117 D69 -0.01433 0.00000 -0.00006 0.00000 -0.00006 -0.01440 D70 3.13982 0.00000 -0.00006 0.00000 -0.00006 3.13976 D71 3.10204 0.00000 -0.00002 0.00000 -0.00002 3.10201 D72 -0.02699 0.00000 -0.00002 0.00000 -0.00002 -0.02701 D73 2.82928 0.00000 0.00016 -0.00001 0.00014 2.82942 D74 -0.31155 0.00000 0.00011 -0.00001 0.00010 -0.31145 D75 -0.32545 0.00000 0.00015 -0.00001 0.00014 -0.32531 D76 2.81690 0.00000 0.00011 -0.00001 0.00009 2.81700 D77 3.12947 0.00000 -0.00004 0.00000 -0.00003 3.12944 D78 -0.03277 0.00000 -0.00001 0.00000 -0.00001 -0.03278 D79 -0.01288 0.00000 0.00001 0.00000 0.00001 -0.01286 D80 3.10807 0.00000 0.00003 0.00000 0.00003 3.10810 D81 -3.13312 0.00000 0.00009 0.00000 0.00009 -3.13303 D82 0.00336 0.00000 0.00002 0.00000 0.00002 0.00338 D83 0.00922 0.00000 0.00004 0.00000 0.00004 0.00926 D84 -3.13749 0.00000 -0.00003 0.00000 -0.00003 -3.13751 D85 0.00733 0.00000 -0.00005 0.00000 -0.00005 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11386 0.00000 -0.00007 0.00000 -0.00007 -3.11393 D88 0.01749 0.00000 -0.00002 0.00000 -0.00002 0.01748 D89 3.14008 0.00000 0.00003 0.00000 0.00003 3.14010 D90 0.00198 0.00000 0.00004 0.00000 0.00004 0.00201 D91 0.00867 0.00000 -0.00002 0.00000 -0.00003 0.00865 D92 -3.12943 0.00000 -0.00002 0.00000 -0.00002 -3.12944 D93 3.13951 0.00000 0.00002 0.00000 0.00003 3.13954 D94 0.00016 0.00000 0.00002 0.00000 0.00003 0.00019 D95 -0.00558 0.00000 0.00002 0.00000 0.00002 -0.00556 D96 3.13826 0.00000 0.00001 0.00000 0.00002 3.13828 D97 -0.00010 0.00000 -0.00006 0.00000 -0.00006 -0.00015 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13924 0.00000 -0.00005 0.00000 -0.00006 3.13919 D100 0.00280 0.00000 0.00001 0.00000 0.00001 0.00281 D101 -3.10669 0.00000 0.00007 0.00000 0.00006 -3.10663 D102 0.02489 0.00000 0.00003 0.00000 0.00003 0.02493 D103 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D104 3.13230 0.00000 -0.00005 0.00000 -0.00005 3.13225 D105 -0.02617 0.00000 -0.00003 0.00000 -0.00003 -0.02620 D106 3.10456 0.00000 0.00002 0.00000 0.00003 3.10459 D107 -3.13268 0.00000 0.00006 0.00000 0.00006 -3.13262 D108 -0.00195 0.00000 0.00011 0.00000 0.00012 -0.00183 D109 3.14069 0.00000 -0.00002 0.00000 -0.00001 3.14068 D110 0.00099 0.00000 -0.00006 0.00000 -0.00006 0.00093 D111 0.00919 0.00000 0.00002 0.00000 0.00002 0.00921 D112 -3.13051 0.00000 -0.00002 0.00000 -0.00003 -3.13053 D113 -3.14120 0.00000 0.00001 0.00000 0.00000 -3.14120 D114 -0.00115 0.00000 0.00006 0.00000 0.00006 -0.00108 D115 -0.00150 0.00000 0.00004 0.00000 0.00005 -0.00146 D116 3.13855 0.00000 0.00010 0.00000 0.00011 3.13866 D117 0.00030 0.00000 0.00004 0.00000 0.00004 0.00034 D118 3.14129 0.00000 0.00004 0.00000 0.00004 3.14133 D119 -3.13974 0.00000 -0.00002 0.00000 -0.00002 -3.13976 D120 0.00125 0.00000 -0.00002 0.00000 -0.00002 0.00123 D121 3.13238 0.00000 -0.00007 0.00000 -0.00007 3.13231 D122 0.00145 0.00000 -0.00012 0.00000 -0.00013 0.00133 D123 -0.00862 0.00000 -0.00007 0.00000 -0.00007 -0.00869 D124 -3.13955 0.00000 -0.00012 0.00000 -0.00013 -3.13968 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000857 0.000006 NO RMS Displacement 0.000171 0.000004 NO Predicted change in Energy=-1.281588D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925173 6.666757 2 9 0 -2.032096 10.800158 2.837368 3 9 0 2.387642 9.510128 -0.021459 4 8 0 1.075913 8.398700 4.442610 5 7 0 1.120325 11.153822 5.092954 6 7 0 2.125778 10.890944 5.957523 7 7 0 2.739736 12.499692 4.489661 8 7 0 -0.505158 7.357799 6.483468 9 7 0 3.779318 4.284784 11.994630 10 6 0 3.068365 11.722559 5.555576 11 6 0 1.508214 12.107769 4.225958 12 6 0 -0.107262 10.392685 5.135207 13 6 0 -0.066059 9.168025 4.179965 14 6 0 -1.360497 8.308933 4.362932 15 6 0 -1.357677 7.090946 3.428098 16 6 0 -1.491113 7.853086 5.792523 17 6 0 -2.205358 7.240717 8.035379 18 6 0 -0.886384 7.012512 7.763408 19 6 0 2.993014 4.750010 11.280900 20 6 0 0.113075 6.438018 8.683200 21 6 0 -0.104029 6.415758 10.065685 22 6 0 0.834632 5.860870 10.920553 23 6 0 2.016612 5.324461 10.398237 24 6 0 2.249150 5.351219 9.019385 25 6 0 1.301621 5.904916 8.172554 26 6 0 0.048613 9.657477 2.738918 27 6 0 1.174552 9.344558 1.979866 28 6 0 1.292227 9.826362 0.686057 29 6 0 0.322374 10.622759 0.099409 30 6 0 -0.806476 10.941926 0.845694 31 6 0 -0.921986 10.458228 2.137353 32 1 0 4.026170 11.775209 6.052873 33 1 0 0.868666 12.478509 3.437736 34 1 0 0.945595 7.984821 5.312579 35 1 0 -2.220458 8.939510 4.125045 36 1 0 -2.753208 7.027934 8.941054 37 1 0 -1.004623 6.851792 10.484429 38 1 0 0.662288 5.848858 11.990678 39 1 0 3.167263 4.937606 8.618019 40 1 0 1.476129 5.923219 7.103262 41 1 0 1.956079 8.733261 2.410520 42 1 0 0.450903 10.982971 -0.913998 43 1 0 -1.596989 11.561099 0.438669 44 1 0 -0.943550 11.046110 4.882722 45 1 0 -0.223668 10.055670 6.165872 46 1 0 -0.469848 6.482157 3.610081 47 1 0 -2.246590 6.478274 3.596303 48 1 0 -1.352086 7.411013 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726238 5.419516 0.000000 4 O 4.657308 4.243057 4.783703 0.000000 5 N 5.457424 3.892365 5.519514 2.831186 0.000000 6 N 5.954382 5.199186 6.141941 3.099751 1.351858 7 N 7.647135 5.328120 5.423252 4.425907 2.190393 8 N 2.553919 5.241701 7.437398 2.783588 4.357237 9 N 9.351044 12.652196 13.176774 9.014749 10.093911 10 C 7.234673 5.852708 6.038340 4.031947 2.081428 11 C 6.608484 4.021421 5.055856 3.740457 1.346163 12 C 4.090941 3.025077 5.796090 2.419829 1.445020 13 C 4.033545 2.886473 4.877463 1.401765 2.486855 14 C 2.846977 2.997431 5.891884 2.439365 3.844581 15 C 3.720811 3.816026 5.637313 2.943096 5.041745 16 C 1.735411 4.208425 7.182821 2.951200 4.266599 17 C 1.718988 6.302299 9.547697 5.001565 5.918651 18 C 2.540569 6.318607 8.806900 4.098759 5.320588 19 C 8.194541 11.539033 12.278784 7.984386 9.099805 20 C 3.987160 7.602880 9.506976 4.770108 6.011924 21 C 4.706509 8.671158 10.841311 6.078099 6.976844 22 C 6.080500 9.897100 11.638580 6.961504 7.877682 23 C 6.763047 10.175561 11.235103 6.767965 7.932894 24 C 6.292304 9.286407 9.952516 5.622321 7.096570 25 C 4.975341 7.971279 9.017696 4.492481 6.088335 26 C 5.258598 2.375871 3.621111 2.354237 2.988160 27 C 6.427488 3.624454 2.346125 2.639978 3.601068 28 C 7.596573 4.077689 1.341833 4.024513 4.605696 29 C 7.833831 3.615441 2.349018 4.937373 5.084706 30 C 6.909906 2.342863 3.606159 4.790532 4.668691 31 C 5.585906 1.356201 4.063619 3.680688 3.659298 32 H 8.025288 6.927683 6.686769 4.764219 3.122740 33 H 6.785071 3.404662 4.804644 4.206848 2.134918 34 H 4.161066 4.787425 5.732192 0.972175 3.181404 35 H 2.842370 2.270596 6.225245 3.355501 4.123209 36 H 2.456182 7.211426 10.626206 6.064418 6.843616 37 H 4.434246 8.667344 11.355523 6.574582 7.217401 38 H 6.781112 10.749798 12.675692 7.977851 8.713841 39 H 7.115224 9.737494 9.805934 5.812655 7.433531 40 H 4.912360 7.368177 8.028600 3.656124 5.614903 41 H 6.573996 4.512184 2.589265 2.239646 3.708511 42 H 8.868341 4.502383 2.591689 5.980163 6.046552 43 H 7.344750 2.553841 4.505050 5.759924 5.404816 44 H 4.135801 2.330001 6.124302 3.358677 2.077349 45 H 3.526217 3.860521 6.737924 2.721047 2.040443 46 H 4.215350 4.656483 5.524667 2.599157 5.152864 47 H 3.474425 4.393253 6.614866 3.929796 5.952884 48 H 4.613719 3.486329 4.916997 3.333112 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436390 6.398724 0.000000 9 N 9.100670 11.175419 7.627126 0.000000 10 C 1.319702 1.359452 5.716833 9.863435 0.000000 11 C 2.204624 1.319011 5.631362 11.256521 2.085748 12 C 2.431241 3.600223 3.344647 9.973145 3.468412 13 C 3.306406 4.366739 2.962407 9.985087 4.271132 14 C 4.622079 5.864335 2.476477 10.042624 5.717522 15 C 5.742163 6.868059 3.183282 10.375390 6.750396 16 C 4.726279 6.417825 1.301853 8.886863 5.984798 17 C 6.033274 8.042567 2.304955 7.760770 7.351768 18 C 5.232264 7.346789 1.379421 6.863855 6.534455 19 C 8.173220 10.307408 6.484838 1.159361 9.022275 20 C 5.595431 7.824897 2.463134 5.389185 6.814848 21 C 6.471192 8.728877 3.725671 4.831382 7.652928 22 C 7.183340 9.437147 4.870683 3.508398 8.254207 23 C 7.121629 9.322989 5.081260 2.595482 8.092787 24 C 6.330780 8.477013 4.247758 3.511520 7.298154 25 C 5.517796 7.689145 2.868507 4.834467 6.619285 26 C 4.024360 4.287824 4.429090 11.333675 4.617037 27 C 4.372401 4.324782 5.201064 11.518750 4.693306 28 C 5.442104 4.869228 6.552433 12.836608 5.519280 29 C 6.135282 5.351712 7.218101 13.914620 6.206431 30 C 5.893344 5.317964 6.687395 13.771195 6.148721 31 C 4.906099 4.807196 5.354915 12.545101 5.404228 32 H 2.098215 2.150214 6.342859 9.564093 1.080494 33 H 3.232649 2.146601 6.114372 12.199567 3.145693 34 H 3.202239 4.927493 1.966933 8.146782 4.305332 35 H 5.104492 6.116483 3.317563 10.935911 6.145196 36 H 6.901363 8.940216 3.346979 7.715120 8.209243 37 H 6.826936 9.047444 4.063643 5.635275 8.037860 38 H 7.997712 10.237902 5.828309 3.487437 9.038811 39 H 6.603421 8.626196 4.888795 3.493177 7.444724 40 H 5.139363 7.188714 2.523423 5.649303 6.209902 41 H 4.155192 4.372980 4.953634 10.722327 4.479337 42 H 7.073293 6.061248 8.293276 14.919005 7.018083 43 H 6.690729 6.008217 7.443079 14.676160 6.926351 44 H 3.255771 3.979194 4.044529 10.890373 4.123806 45 H 2.502197 4.191025 2.731046 9.126961 3.740115 46 H 5.628957 6.876468 3.004055 9.653213 6.615566 47 H 6.645646 7.868863 3.484518 10.566685 7.719457 48 H 6.080901 6.860944 4.186628 11.334625 6.941926 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832531 3.921637 2.558873 1.535387 0.000000 16 C 5.436214 2.965919 2.521941 1.506184 2.487804 17 C 7.210444 4.769477 4.811999 3.916855 4.687007 18 C 6.649007 4.352016 4.261483 3.669977 4.361557 19 C 10.301139 8.900620 8.905059 8.915004 9.277661 20 C 7.345713 5.317536 5.269170 4.933199 5.495954 21 C 8.312685 6.334475 6.497547 6.138748 6.788598 22 C 9.181234 7.409098 7.562013 7.335803 7.902922 23 C 9.185247 7.609022 7.601146 7.532387 7.942866 24 C 8.317265 6.786449 6.583934 6.592434 6.877379 25 C 7.354841 5.599152 5.334717 5.232533 5.566722 26 C 3.216467 2.511381 1.526214 2.538027 3.006609 27 C 3.576534 3.563396 2.531938 3.630150 3.686234 28 C 4.216915 4.698322 3.806014 4.781103 4.692897 29 C 4.543113 5.059326 4.349490 5.134536 5.135800 30 C 4.259479 4.380695 3.848675 4.428380 4.669334 31 C 3.604043 3.107282 2.563103 3.124893 3.632414 32 H 3.128629 4.454070 5.201110 6.624738 7.603787 33 H 1.080631 2.860857 3.519080 4.817729 5.829453 34 H 4.300696 2.633966 1.925158 2.514944 3.107305 35 H 4.893981 2.756401 2.167180 1.092588 2.155763 36 H 8.136127 5.727744 5.871007 4.953767 5.687192 37 H 8.550328 6.477450 6.781748 6.302590 7.069204 38 H 10.009017 8.260511 8.517899 8.265963 8.884864 39 H 8.570524 7.253301 6.931605 7.069104 7.214377 40 H 6.821185 5.133857 4.631714 4.609500 4.785485 41 H 3.857941 3.799340 2.721947 3.871904 3.835836 42 H 5.366771 6.103513 5.432286 6.186892 6.105131 43 H 4.927950 5.063788 4.697642 5.102191 5.382957 44 H 2.751291 1.090912 2.188850 2.817120 4.234472 45 H 3.312671 1.090596 2.180960 2.755733 4.191774 46 H 5.994960 4.213040 2.775193 2.167291 1.091779 47 H 6.796045 4.718852 3.511429 2.173521 1.092624 48 H 5.799533 4.243879 2.822651 2.173364 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736844 6.615142 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036162 2.503732 3.720637 1.399605 22 C 5.972830 4.412453 3.775678 2.454073 2.420639 23 C 6.317490 5.203861 4.268399 1.436123 2.793710 24 C 5.537286 4.937723 3.764166 2.455451 2.420118 25 C 4.154428 3.755274 2.486270 3.722423 1.399142 26 C 3.866664 6.242885 5.754612 10.281936 6.760441 27 C 4.885347 7.247012 6.567743 10.532137 7.383048 28 C 6.141401 8.539977 7.921679 11.870667 8.765019 29 C 6.585694 8.989285 8.557561 12.909192 9.551823 30 C 5.872034 8.206546 7.956220 12.714931 9.086102 31 C 4.524482 6.840039 6.597478 11.468018 7.751229 32 H 6.774308 7.957631 7.052830 8.817772 7.121555 33 H 5.701589 7.617245 7.188099 11.214178 8.035754 34 H 2.487016 4.230348 3.210622 7.090613 3.800891 35 H 2.119610 4.263431 4.327905 9.794819 5.699089 36 H 3.490989 1.079658 2.207288 6.609303 2.937697 37 H 4.822161 2.755154 2.728327 4.586171 2.159835 38 H 6.860844 5.079867 4.649977 2.672739 3.404138 39 H 6.179314 5.874423 4.633320 2.675162 3.403462 40 H 3.774512 4.019700 2.683993 4.596741 2.149218 41 H 4.908746 7.154319 6.300316 9.778812 6.929020 42 H 7.651473 10.057413 9.635884 13.929382 10.624356 43 H 6.513396 8.760470 8.651382 13.601950 9.856093 44 H 3.364962 5.100238 4.956968 9.801739 6.065855 45 H 2.568499 3.917412 3.500304 8.041180 4.420152 46 H 2.772270 4.813592 4.207719 8.592626 5.106690 47 H 2.698932 4.504266 4.415917 9.460094 5.607687 48 H 3.440135 5.718221 5.414467 10.252815 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786653 2.423849 1.398578 0.000000 25 C 2.412624 2.787744 2.408693 1.386187 0.000000 26 C 8.013336 9.053795 9.017384 7.926569 6.721320 27 C 8.694430 9.601432 9.366921 8.164334 7.084961 28 C 10.077657 10.985418 10.729319 9.507206 8.451359 29 C 10.826233 11.833644 11.705052 10.538860 9.401735 30 C 10.295041 11.402331 11.435769 10.363497 9.137747 31 C 8.936949 10.068068 10.160370 9.137834 7.880401 32 H 7.866697 8.298170 8.033222 7.295591 6.810034 33 H 9.035087 9.989337 10.047226 9.157445 8.112834 34 H 5.114263 5.997737 5.838536 4.730278 3.554183 35 H 6.792628 8.061670 8.388938 7.537094 6.164100 36 H 2.942397 4.260640 5.270330 5.276466 4.277078 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405048 3.871687 39 H 3.870662 3.405179 2.154723 1.084021 2.148196 40 H 3.393442 3.871320 3.392270 2.143893 1.083593 41 H 8.259323 9.051460 8.684883 7.429751 6.452045 42 H 11.904656 12.901154 12.745071 11.559517 10.443936 43 H 11.017391 12.176834 12.294176 11.268722 10.010361 44 H 7.000576 8.155001 8.480609 7.728978 6.503511 45 H 5.335898 6.428323 6.731724 6.032348 4.856134 46 H 6.466301 7.451890 7.321325 6.158940 4.928232 47 H 6.815231 7.969928 8.110023 7.133845 5.818987 48 H 7.846043 8.947725 8.940577 7.825815 6.543761 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593573 5.534363 6.330495 7.105630 7.152869 33 H 3.019778 3.469956 3.845130 3.858325 3.447589 34 H 3.197825 3.606699 4.991606 5.875735 5.636247 35 H 2.754180 4.036328 4.995208 5.050253 4.094284 36 H 7.295971 8.321789 9.609460 10.027793 9.200215 37 H 8.305066 9.126351 10.494364 11.127881 10.472520 38 H 10.023833 10.615963 12.000492 12.818265 12.341283 39 H 8.158860 8.213233 9.504300 10.629255 10.594881 40 H 5.918613 6.168119 7.513245 8.512976 8.339955 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083492 44 H 2.740180 3.975953 4.909021 4.966072 4.040698 45 H 3.460739 4.470273 5.690246 6.117330 5.424888 46 H 3.333224 3.681710 4.778967 5.486074 5.257822 47 H 4.013776 4.746858 5.674720 6.000383 5.437276 48 H 2.671087 3.207120 3.963389 4.282209 3.889812 31 32 33 34 35 31 C 0.000000 32 H 6.445928 0.000000 33 H 2.996492 4.159736 0.000000 34 H 4.437078 4.940143 4.869721 0.000000 35 H 2.818413 7.125874 4.747588 3.513625 0.000000 36 H 7.836493 8.765738 8.550628 5.269023 5.208828 37 H 9.093233 8.317909 9.210051 5.642264 6.802837 38 H 10.992916 9.038521 10.823478 7.017093 8.929195 39 H 9.444483 7.353265 9.433138 5.014705 8.076484 40 H 7.139853 6.469298 7.535046 2.781764 5.624281 41 H 3.366510 5.177400 4.032930 3.162781 4.519468 42 H 3.386876 7.870672 4.620471 6.928484 6.058371 43 H 2.134826 7.948902 3.989423 6.558163 4.566269 44 H 2.807690 5.157417 2.724679 3.622863 2.577273 45 H 4.108365 4.585924 3.808683 2.526599 3.065610 46 H 4.264093 7.361916 6.146345 2.675813 3.060785 47 H 4.441074 8.569701 6.762602 3.924963 2.517525 48 H 3.087266 7.838007 5.632242 3.766519 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728217 2.460336 0.000000 39 H 6.286955 4.955021 4.298849 0.000000 40 H 4.741852 4.295192 4.955270 2.475047 0.000000 41 H 8.230030 8.803050 10.088265 7.376110 5.490766 42 H 11.091920 12.211034 13.890085 11.609669 9.535651 43 H 9.704483 11.110615 13.083690 11.552945 9.254542 44 H 5.990881 6.998225 8.950596 8.256212 6.085199 45 H 4.823628 5.433660 7.239512 6.611052 4.565650 46 H 5.825021 6.905018 8.480401 6.379158 4.037518 47 H 5.396772 7.009156 8.906360 7.543281 5.144461 48 H 6.716264 8.127395 9.939376 8.087549 5.699664 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457454 5.962420 4.521262 0.000000 45 H 4.539023 7.172134 6.078914 1.773605 0.000000 46 H 3.520161 6.447666 6.092943 4.761688 4.400303 47 H 4.914618 6.921819 6.018949 4.921170 4.846923 48 H 3.562725 5.185052 4.589827 4.430093 4.751003 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5985299157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5560799786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000295 0.000070 -0.000043 Rot= 1.000000 -0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 2810 2734. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3046 2475. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 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 0.000000129 0.000000269 0.000000089 2 9 0.000000036 0.000000883 0.000000884 3 9 -0.000000578 0.000001090 0.000000330 4 8 -0.000000281 0.000000020 0.000000277 5 7 0.000000237 -0.000000100 0.000000679 6 7 0.000000180 -0.000000764 0.000000252 7 7 0.000000151 -0.000000139 0.000000475 8 7 0.000000058 0.000000346 -0.000000620 9 7 -0.000000346 -0.000001696 -0.000001154 10 6 0.000000236 -0.000000058 0.000000624 11 6 0.000000914 0.000000397 0.000000625 12 6 0.000000359 0.000000363 0.000000529 13 6 0.000000241 -0.000000139 0.000000364 14 6 -0.000000002 0.000000727 0.000000349 15 6 -0.000000665 0.000000488 -0.000000263 16 6 -0.000000227 -0.000000149 0.000000054 17 6 0.000000005 -0.000000394 -0.000000149 18 6 -0.000000473 -0.000000276 0.000000137 19 6 0.000000406 -0.000002019 -0.000001023 20 6 -0.000000240 -0.000000589 -0.000000584 21 6 -0.000000068 -0.000000937 -0.000000091 22 6 -0.000000496 -0.000001013 -0.000000626 23 6 -0.000000361 -0.000001195 -0.000000385 24 6 -0.000000285 -0.000000825 -0.000001337 25 6 0.000000197 -0.000000957 -0.000000691 26 6 0.000000153 0.000000744 0.000000357 27 6 -0.000000018 0.000000600 -0.000000053 28 6 0.000000196 0.000000625 -0.000000118 29 6 -0.000000061 0.000001248 0.000000556 30 6 0.000000247 0.000001202 0.000000171 31 6 0.000000043 0.000000666 0.000000462 32 1 0.000000541 -0.000000672 0.000000462 33 1 0.000000484 0.000000366 0.000000902 34 1 0.000000121 0.000000118 -0.000000341 35 1 -0.000000081 0.000000620 0.000000233 36 1 0.000000049 -0.000000383 -0.000000187 37 1 0.000000043 -0.000000826 -0.000000283 38 1 0.000000017 -0.000001435 -0.000000519 39 1 -0.000000168 -0.000001094 -0.000001000 40 1 -0.000000235 -0.000000545 -0.000000642 41 1 -0.000000201 0.000000437 -0.000000034 42 1 -0.000000016 0.000001366 0.000000612 43 1 0.000000078 0.000001418 0.000000789 44 1 0.000000242 0.000000255 0.000000694 45 1 0.000000236 -0.000000174 0.000000204 46 1 -0.000000248 0.000000516 -0.000000363 47 1 -0.000000226 0.000000769 -0.000000359 48 1 -0.000000322 0.000000846 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002019 RMS 0.000000596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000502 RMS 0.000000134 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= -1.27D-08 DEPred=-1.28D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 9.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00050 0.00338 0.00381 0.00609 Eigenvalues --- 0.00656 0.00711 0.00875 0.01185 0.01371 Eigenvalues --- 0.01406 0.01546 0.01791 0.01816 0.01830 Eigenvalues --- 0.01903 0.01963 0.02028 0.02041 0.02122 Eigenvalues --- 0.02132 0.02183 0.02231 0.02251 0.02318 Eigenvalues --- 0.02329 0.02463 0.02494 0.02681 0.02805 Eigenvalues --- 0.02904 0.03504 0.03762 0.04082 0.04292 Eigenvalues --- 0.04539 0.04672 0.05044 0.05230 0.05495 Eigenvalues --- 0.05546 0.05652 0.05919 0.06079 0.06655 Eigenvalues --- 0.07272 0.08125 0.08303 0.08794 0.09931 Eigenvalues --- 0.10880 0.12745 0.12969 0.13684 0.13813 Eigenvalues --- 0.14212 0.14454 0.14912 0.15322 0.15432 Eigenvalues --- 0.15580 0.15684 0.15827 0.16036 0.16528 Eigenvalues --- 0.16970 0.17105 0.18117 0.18384 0.19549 Eigenvalues --- 0.20424 0.20805 0.20901 0.21565 0.21789 Eigenvalues --- 0.22132 0.22471 0.22889 0.23154 0.23747 Eigenvalues --- 0.23825 0.24709 0.25428 0.26005 0.26240 Eigenvalues --- 0.27684 0.28010 0.28350 0.29046 0.29973 Eigenvalues --- 0.30864 0.31353 0.32114 0.32225 0.33440 Eigenvalues --- 0.33778 0.34001 0.34194 0.34416 0.34681 Eigenvalues --- 0.35135 0.35239 0.35339 0.35463 0.35773 Eigenvalues --- 0.35842 0.35963 0.36000 0.36168 0.36405 Eigenvalues --- 0.36996 0.37584 0.38511 0.39023 0.39241 Eigenvalues --- 0.40876 0.41579 0.41826 0.42988 0.43473 Eigenvalues --- 0.44893 0.45239 0.46014 0.46467 0.47051 Eigenvalues --- 0.47670 0.48276 0.48579 0.49657 0.50562 Eigenvalues --- 0.51684 0.53751 0.54278 0.55955 0.57274 Eigenvalues --- 0.64409 0.76978 1.26391 Eigenvalue 1 is 3.40D-07 Eigenvector: D32 D30 D35 D38 D33 1 -0.25670 -0.24574 -0.24286 -0.23328 -0.23190 D76 D31 D36 D75 D34 1 -0.22995 -0.22424 -0.22232 -0.21477 -0.21040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 207 206 205 204 203 RFO step: Lambda=-7.77054411D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.38776 0.00668 0.02362 0.54849 0.03345 Iteration 1 RMS(Cart)= 0.00005474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60674 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00001 0.00001 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78694 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00001 0.00001 1.86724 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10681 0.00000 0.00000 -0.00001 -0.00001 2.10680 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 -0.00001 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00001 0.00001 1.85573 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 -0.00001 -0.00001 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00001 0.00001 1.92702 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90361 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00001 0.00001 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89505 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14170 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00001 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09383 A66 2.09787 0.00000 0.00000 0.00001 0.00001 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 -0.00001 -0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12020 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 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D124 -3.13968 0.00000 0.00000 -0.00001 -0.00001 -3.13969 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-2.626141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925137 6.666752 2 9 0 -2.032069 10.800178 2.837400 3 9 0 2.387657 9.510130 -0.021434 4 8 0 1.075910 8.398681 4.442624 5 7 0 1.120330 11.153831 5.092920 6 7 0 2.125833 10.890937 5.957423 7 7 0 2.739701 12.499707 4.489549 8 7 0 -0.505161 7.357776 6.483467 9 7 0 3.779280 4.284780 11.994680 10 6 0 3.068393 11.722560 5.555436 11 6 0 1.508161 12.107794 4.225916 12 6 0 -0.107238 10.392671 5.135230 13 6 0 -0.066050 9.168020 4.179980 14 6 0 -1.360499 8.308938 4.362943 15 6 0 -1.357699 7.090968 3.428090 16 6 0 -1.491116 7.853068 5.792526 17 6 0 -2.205369 7.240688 8.035377 18 6 0 -0.886395 7.012481 7.763407 19 6 0 2.992997 4.749996 11.280924 20 6 0 0.113070 6.438004 8.683208 21 6 0 -0.104063 6.415707 10.065689 22 6 0 0.834597 5.860830 10.920562 23 6 0 2.016602 5.324462 10.398257 24 6 0 2.249173 5.351265 9.019412 25 6 0 1.301649 5.904963 8.172574 26 6 0 0.048635 9.657484 2.738943 27 6 0 1.174568 9.344563 1.979887 28 6 0 1.292245 9.826370 0.686079 29 6 0 0.322395 10.622769 0.099435 30 6 0 -0.806455 10.941936 0.845719 31 6 0 -0.921959 10.458241 2.137381 32 1 0 4.026228 11.775202 6.052678 33 1 0 0.868556 12.478559 3.437751 34 1 0 0.945585 7.984781 5.312581 35 1 0 -2.220456 8.939523 4.125067 36 1 0 -2.753216 7.027919 8.941055 37 1 0 -1.004684 6.851699 10.484420 38 1 0 0.662230 5.848788 11.990682 39 1 0 3.167311 4.937696 8.618058 40 1 0 1.476183 5.923316 7.103284 41 1 0 1.956094 8.733258 2.410532 42 1 0 0.450922 10.982982 -0.913972 43 1 0 -1.596971 11.561107 0.438696 44 1 0 -0.943550 11.046082 4.882788 45 1 0 -0.223593 10.055636 6.165897 46 1 0 -0.469868 6.482175 3.610036 47 1 0 -2.246609 6.478294 3.596309 48 1 0 -1.352140 7.411058 2.383744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883090 0.000000 3 F 8.726236 5.419514 0.000000 4 O 4.657305 4.243049 4.783703 0.000000 5 N 5.457469 3.892307 5.519464 2.831202 0.000000 6 N 5.954461 5.199127 6.141816 3.099724 1.351856 7 N 7.647176 5.328019 5.423143 4.425926 2.190389 8 N 2.553920 5.241696 7.437389 2.783579 4.357278 9 N 9.351042 12.652192 13.176794 9.014762 10.093967 10 C 7.234742 5.852624 6.038189 4.031936 2.081423 11 C 6.608505 4.021326 5.055824 3.740497 1.346162 12 C 4.090967 3.025071 5.796082 2.419822 1.445018 13 C 4.033554 2.886466 4.877458 1.401762 2.486846 14 C 2.846973 2.997426 5.891884 2.439363 3.844580 15 C 3.720794 3.816009 5.637309 2.943102 5.041740 16 C 1.735411 4.208427 7.182817 2.951195 4.266630 17 C 1.718986 6.302298 9.547694 5.001561 5.918701 18 C 2.540567 6.318604 8.806896 4.098755 5.320641 19 C 8.194542 11.539024 12.278787 7.984389 9.099856 20 C 3.987160 7.602871 9.506971 4.770101 6.011968 21 C 4.706504 8.671156 10.841318 6.078107 6.976919 22 C 6.080493 9.897092 11.638584 6.961508 7.877747 23 C 6.763045 10.175547 11.235099 6.767960 7.932934 24 C 6.292308 9.286385 9.952499 5.622302 7.096577 25 C 4.975345 7.971253 9.017672 4.492451 6.088330 26 C 5.258608 2.375872 3.621107 2.354232 2.988108 27 C 6.427494 3.624454 2.346121 2.639981 3.601023 28 C 7.596577 4.077689 1.341831 4.024516 4.605643 29 C 7.833834 3.615443 2.349018 4.937372 5.084645 30 C 6.909910 2.342865 3.606158 4.790529 4.668631 31 C 5.585915 1.356204 4.063614 3.680682 3.659235 32 H 8.025374 6.927600 6.686577 4.764194 3.122736 33 H 6.785060 3.404557 4.804707 4.206919 2.134919 34 H 4.161061 4.787421 5.732188 0.972174 3.181456 35 H 2.842366 2.270597 6.225253 3.355501 4.123197 36 H 2.456180 7.211421 10.626201 6.064411 6.843658 37 H 4.434233 8.667347 11.355535 6.574596 7.217499 38 H 6.781103 10.749794 12.675703 7.977861 8.713924 39 H 7.115232 9.737466 9.805908 5.812626 7.433509 40 H 4.912364 7.368133 8.028551 3.656058 5.614845 41 H 6.574007 4.512185 2.589254 2.239657 3.708488 42 H 8.868342 4.502383 2.591691 5.980163 6.046490 43 H 7.344749 2.553841 4.505052 5.759920 5.404757 44 H 4.135781 2.330012 6.124336 3.358675 2.077346 45 H 3.526279 3.860546 6.737899 2.721007 2.040452 46 H 4.215353 4.656456 5.524629 2.599159 5.152867 47 H 3.474391 4.393251 6.614871 3.929793 5.952879 48 H 4.613690 3.486293 4.917018 3.333139 5.240333 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436449 6.398773 0.000000 9 N 9.100751 11.175542 7.627137 0.000000 10 C 1.319700 1.359453 5.716893 9.863559 0.000000 11 C 2.204626 1.319011 5.631400 11.256608 2.085750 12 C 2.431229 3.600217 3.344649 9.973135 3.468401 13 C 3.306372 4.366716 2.962407 9.985096 4.271099 14 C 4.622076 5.864317 2.476476 10.042639 5.717511 15 C 5.742150 6.868031 3.183290 10.375438 6.750373 16 C 4.726325 6.417851 1.301852 8.886870 5.984839 17 C 6.033367 8.042630 2.304960 7.760766 7.351860 18 C 5.232352 7.346861 1.379426 6.863858 6.534548 19 C 8.173298 10.307519 6.484846 1.159359 9.022391 20 C 5.595510 7.824974 2.463138 5.389186 6.814941 21 C 6.471319 8.728997 3.725680 4.831377 7.653074 22 C 7.183454 9.437268 4.870689 3.508393 8.254349 23 C 7.121698 9.323081 5.081263 2.595485 8.092888 24 C 6.330794 8.477058 4.247759 3.511529 7.298195 25 C 5.517799 7.689169 2.868503 4.834475 6.619307 26 C 4.024272 4.287737 4.429087 11.333681 4.616937 27 C 4.372295 4.324694 5.201062 11.518768 4.693186 28 C 5.441988 4.869111 6.552429 12.836628 5.519137 29 C 6.135171 5.351576 7.218095 13.914633 6.206287 30 C 5.893253 5.317835 6.687390 13.771203 6.148598 31 C 4.906015 4.807082 5.354911 12.545103 5.404120 32 H 2.098214 2.150217 6.342927 9.564245 1.080495 33 H 3.232651 2.146604 6.114401 12.199646 3.145697 34 H 3.202272 4.927555 1.966920 8.146796 4.305378 35 H 5.104485 6.116447 3.317561 10.935917 6.145175 36 H 6.901455 8.940275 3.346983 7.715111 8.209336 37 H 6.827098 9.047590 4.063651 5.635270 8.038041 38 H 7.997851 10.238047 5.828316 3.487425 9.038983 39 H 6.603388 8.626207 4.888795 3.493191 7.444717 40 H 5.139290 7.188672 2.523405 5.649319 6.209846 41 H 4.155096 4.372928 4.953638 10.722353 4.479237 42 H 7.073179 6.061106 8.293270 14.919021 7.017932 43 H 6.690646 6.008087 7.443071 14.676164 6.926234 44 H 3.255767 3.979196 4.044498 10.890332 4.123804 45 H 2.502197 4.191031 2.731041 9.126910 3.740116 46 H 5.628948 6.876450 3.004085 9.653293 6.615550 47 H 6.645639 7.868836 3.484510 10.566715 7.719440 48 H 6.080875 6.860899 4.186639 11.334689 6.941887 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335044 1.553696 0.000000 14 C 4.762277 2.551281 1.564320 0.000000 15 C 5.832514 3.921636 2.558875 1.535386 0.000000 16 C 5.436232 2.965930 2.521947 1.506183 2.487802 17 C 7.210479 4.769487 4.812004 3.916852 4.687009 18 C 6.649056 4.352021 4.261487 3.669977 4.361567 19 C 10.301216 8.900607 8.905061 8.915013 9.277700 20 C 7.345763 5.317525 5.269168 4.933203 5.495980 21 C 8.312765 6.334484 6.497557 6.138751 6.788616 22 C 9.181313 7.409096 7.562018 7.335805 7.902945 23 C 9.185308 7.609001 7.601141 7.532392 7.942901 24 C 8.317294 6.786407 6.583918 6.592440 6.877425 25 C 7.354853 5.599102 5.334693 5.232534 5.566765 26 C 3.216414 2.511372 1.526209 2.538033 3.006611 27 C 3.576503 3.563390 2.531938 3.630157 3.686239 28 C 4.216866 4.698318 3.806012 4.781106 4.692894 29 C 4.543037 5.059324 4.349486 5.134535 5.135784 30 C 4.259390 4.380696 3.848671 4.428375 4.669311 31 C 3.603955 3.107277 2.563096 3.124891 3.632399 32 H 3.128632 4.454059 5.201071 6.624728 7.603762 33 H 1.080632 2.860862 3.519099 4.817718 5.829446 34 H 4.300763 2.633975 1.925161 2.514938 3.107302 35 H 4.893945 2.756404 2.167186 1.092588 2.155756 36 H 8.136153 5.727745 5.871008 4.953764 5.687199 37 H 8.550426 6.477478 6.781765 6.302589 7.069205 38 H 10.009113 8.260520 8.517909 8.265965 8.884881 39 H 8.570530 7.253242 6.931580 7.069112 7.214435 40 H 6.821146 5.133770 4.631662 4.609493 4.785536 41 H 3.857947 3.799338 2.721953 3.871918 3.835853 42 H 5.366694 6.103512 5.432283 6.186889 6.105112 43 H 4.927854 5.063791 4.697637 5.102180 5.382924 44 H 2.751290 1.090913 2.188850 2.817098 4.234454 45 H 3.312680 1.090599 2.180952 2.755749 4.191783 46 H 5.994955 4.213039 2.775188 2.167293 1.091777 47 H 6.796026 4.718849 3.511429 2.173518 1.092624 48 H 5.799504 4.243876 2.822660 2.173359 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736849 6.615144 5.704511 0.000000 20 C 3.596089 2.537547 1.474783 4.229833 0.000000 21 C 4.716974 3.036157 2.503734 3.720641 1.399606 22 C 5.972830 4.412447 3.775677 2.454079 2.420637 23 C 6.317490 5.203860 4.268399 1.436127 2.793708 24 C 5.537289 4.937731 3.764169 2.455450 2.420118 25 C 4.154428 3.755284 2.486272 3.722425 1.399143 26 C 3.866668 6.242888 5.754613 10.281933 6.760436 27 C 4.885350 7.247015 6.567746 10.532142 7.383047 28 C 6.141402 8.539978 7.921680 11.870673 8.765018 29 C 6.585693 8.989285 8.557560 12.909194 9.551819 30 C 5.872033 8.206545 7.956219 12.714931 9.086097 31 C 4.524484 6.840040 6.597477 11.468013 7.751222 32 H 6.774356 7.957745 7.052940 8.817915 7.121669 33 H 5.701595 7.617248 7.188126 11.214245 8.035787 34 H 2.487007 4.230343 3.210618 7.090617 3.800885 35 H 2.119609 4.263425 4.327901 9.794821 5.699087 36 H 3.490989 1.079657 2.207287 6.609303 2.937699 37 H 4.822159 2.755135 2.728324 4.586178 2.159833 38 H 6.860843 5.079857 4.649976 2.672747 3.404135 39 H 6.179317 5.874434 4.633324 2.675159 3.403463 40 H 3.774505 4.019712 2.683993 4.596747 2.149219 41 H 4.908755 7.154329 6.300325 9.778824 6.929026 42 H 7.651470 10.057410 9.635882 13.929385 10.624351 43 H 6.513391 8.760464 8.651377 13.601947 9.856085 44 H 3.364936 5.100199 4.956932 9.801696 6.065807 45 H 2.568526 3.917438 3.500305 8.041130 4.420120 46 H 2.772284 4.813621 4.207756 8.592695 5.106745 47 H 2.698915 4.504250 4.415908 9.460116 5.607695 48 H 3.440129 5.718215 5.414477 10.252867 6.540407 21 22 23 24 25 21 C 0.000000 22 C 1.385560 0.000000 23 C 2.408036 1.399153 0.000000 24 C 2.786656 2.423850 1.398578 0.000000 25 C 2.412627 2.787745 2.408693 1.386188 0.000000 26 C 8.013342 9.053795 9.017376 7.926550 6.721295 27 C 8.694440 9.601439 9.366920 8.164320 7.084939 28 C 10.077667 10.985426 10.729318 9.507193 8.451339 29 C 10.826240 11.833647 11.705047 10.538844 9.401713 30 C 10.295045 11.402330 11.435762 10.363480 9.137724 31 C 8.936952 10.068065 10.160359 9.137814 7.880376 32 H 7.866876 8.298348 8.033349 7.295643 6.810066 33 H 9.035138 9.989391 10.047276 9.157476 8.112847 34 H 5.114273 5.997744 5.838534 4.730259 3.554150 35 H 6.792625 8.061665 8.388935 7.537095 6.164097 36 H 2.942383 4.260627 5.270329 5.276476 4.277093 37 H 1.084686 2.134244 3.386450 3.871064 3.400017 38 H 2.148069 1.083980 2.155240 3.405049 3.871688 39 H 3.870664 3.405181 2.154722 1.084021 2.148198 40 H 3.393445 3.871323 3.392274 2.143899 1.083595 41 H 8.259342 9.051475 8.684889 7.429742 6.452029 42 H 11.904662 12.901156 12.745067 11.559501 10.443914 43 H 11.017392 12.176830 12.294166 11.268703 10.010337 44 H 7.000541 8.154959 8.480556 7.728912 6.503439 45 H 5.335893 6.428297 6.731668 6.032266 4.856048 46 H 6.466351 7.451945 7.321392 6.159017 4.928306 47 H 6.815225 7.969929 8.110042 7.133884 5.819024 48 H 7.846063 8.947753 8.940622 7.825874 6.543812 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428191 1.385284 0.000000 30 C 2.442394 2.786107 2.382124 1.390363 0.000000 31 C 1.394683 2.379183 2.721808 2.393473 1.384085 32 H 5.593462 5.534221 6.330324 7.105462 7.152733 33 H 3.019779 3.470007 3.845169 3.858317 3.447536 34 H 3.197822 3.606701 4.991607 5.875733 5.636245 35 H 2.754194 4.036341 4.995218 5.050260 4.094286 36 H 7.295970 8.321790 9.609459 10.027790 9.200210 37 H 8.305078 9.126367 10.494380 11.127894 10.472530 38 H 10.023839 10.615976 12.000505 12.818274 12.341288 39 H 8.158832 8.213210 9.504278 10.629231 10.594855 40 H 5.918563 6.168071 7.513201 8.512931 8.339910 41 H 2.144866 1.081634 2.146934 3.402998 3.867632 42 H 3.906734 3.403308 2.146099 1.083174 2.163145 43 H 3.409243 3.869079 3.379065 2.163225 1.083493 44 H 2.740202 3.975981 4.909057 4.966113 4.040739 45 H 3.460730 4.470253 5.690232 6.117329 5.424901 46 H 3.333202 3.681687 4.778933 5.486029 5.257775 47 H 4.013786 4.746870 5.674728 6.000382 5.437268 48 H 2.671099 3.207148 3.963404 4.282199 3.889780 31 32 33 34 35 31 C 0.000000 32 H 6.445813 0.000000 33 H 2.996430 4.159742 0.000000 34 H 4.437073 4.940182 4.869801 0.000000 35 H 2.818421 7.125856 4.747544 3.513622 0.000000 36 H 7.836491 8.765858 8.550618 5.269016 5.208820 37 H 9.093242 8.318130 9.210109 5.642281 6.802828 38 H 10.992919 9.038736 10.823542 7.017107 8.929189 39 H 9.444455 7.353258 9.433158 5.014676 8.076486 40 H 7.139806 6.469240 7.535022 2.781689 5.624271 41 H 3.366507 5.177269 4.033014 3.162789 4.519486 42 H 3.386874 7.870492 4.620462 6.928482 6.058375 43 H 2.134827 7.948774 3.989345 6.558159 4.566265 44 H 2.807719 5.157417 2.724674 3.622860 2.577251 45 H 4.108376 4.585925 3.808691 2.526572 3.065642 46 H 4.264059 7.361896 6.146355 2.675816 3.060780 47 H 4.441075 8.569683 6.762587 3.924945 2.517522 48 H 3.087244 7.837964 5.632228 3.766535 2.474346 36 37 38 39 40 36 H 0.000000 37 H 2.338887 0.000000 38 H 4.728197 2.460338 0.000000 39 H 6.286971 4.955023 4.298850 0.000000 40 H 4.741873 4.295191 4.955273 2.475056 0.000000 41 H 8.230037 8.803075 10.088287 7.376091 5.490721 42 H 11.091916 12.211045 13.890094 11.609645 9.535606 43 H 9.704474 11.110621 13.083691 11.552919 9.254497 44 H 5.990831 6.998204 8.950562 8.256137 6.085100 45 H 4.823646 5.433686 7.239501 6.610949 4.565524 46 H 5.825056 6.905051 8.480451 6.379245 4.037601 47 H 5.396763 7.009128 8.906353 7.543337 5.144517 48 H 6.716260 8.127396 9.939399 8.087622 5.699724 41 42 43 44 45 41 H 0.000000 42 H 4.287089 0.000000 43 H 4.950671 2.521469 0.000000 44 H 4.457482 5.962463 4.521302 0.000000 45 H 4.538997 7.172133 6.078935 1.773609 0.000000 46 H 3.520152 6.447617 6.092890 4.761672 4.400307 47 H 4.914636 6.921816 6.018932 4.921147 4.846933 48 H 3.562772 5.185037 4.589778 4.430076 4.751011 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329318 0.0729432 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6009365603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5584864334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000017 -0.000015 0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3629. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3629. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 3304 3030. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000392 0.000001873 -0.000000202 2 9 0.000001945 0.000000154 -0.000000411 3 9 0.000000269 0.000001235 -0.000000774 4 8 0.000002421 -0.000001365 -0.000001379 5 7 -0.000002417 -0.000002177 0.000002747 6 7 0.000001108 0.000000176 0.000001037 7 7 -0.000000289 0.000001033 0.000001808 8 7 -0.000001693 -0.000000504 0.000003663 9 7 0.000002406 -0.000003943 0.000000101 10 6 0.000003601 0.000000611 -0.000000809 11 6 0.000002237 0.000001008 0.000001102 12 6 -0.000002665 0.000000172 0.000002054 13 6 -0.000001782 -0.000001363 0.000002712 14 6 0.000000829 0.000000969 -0.000001492 15 6 -0.000001911 0.000000855 -0.000000611 16 6 -0.000000234 0.000000331 -0.000000427 17 6 0.000001715 -0.000001273 -0.000000846 18 6 0.000002246 0.000001407 -0.000000778 19 6 -0.000004824 0.000002617 -0.000002585 20 6 -0.000000467 -0.000000359 -0.000002139 21 6 -0.000000730 -0.000000531 -0.000002212 22 6 0.000001182 -0.000002754 0.000000565 23 6 0.000001328 -0.000002990 0.000000039 24 6 -0.000000814 0.000000628 -0.000001796 25 6 -0.000000549 -0.000000898 -0.000000829 26 6 -0.000002054 -0.000000178 -0.000001860 27 6 0.000000817 0.000000248 0.000000023 28 6 0.000001063 -0.000000597 0.000001770 29 6 -0.000001870 0.000002279 -0.000000825 30 6 0.000000240 0.000001529 0.000001804 31 6 -0.000003079 0.000001818 0.000000373 32 1 -0.000000283 -0.000000505 -0.000000241 33 1 0.000001637 -0.000000544 0.000001030 34 1 -0.000000609 0.000000684 0.000000278 35 1 -0.000000018 0.000001224 0.000000518 36 1 -0.000000529 -0.000001061 0.000000009 37 1 0.000000393 -0.000000927 0.000000307 38 1 0.000000132 -0.000001595 -0.000000352 39 1 -0.000000439 -0.000001359 -0.000001111 40 1 -0.000000273 -0.000001413 0.000000817 41 1 -0.000000173 0.000000264 0.000000482 42 1 0.000000099 0.000001377 0.000000175 43 1 0.000000629 0.000001272 0.000000835 44 1 0.000000296 -0.000000089 0.000000487 45 1 0.000000949 0.000001512 -0.000001450 46 1 0.000000699 0.000000072 -0.000000065 47 1 -0.000000011 0.000000667 -0.000000730 48 1 -0.000000137 0.000000411 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004824 RMS 0.000001431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003339 RMS 0.000000863 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= 4.72D-10 DEPred=-2.63D-11 R=-1.80D+01 Trust test=-1.80D+01 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00001 0.00275 0.00314 0.00430 0.00467 Eigenvalues --- 0.00589 0.00726 0.00861 0.00975 0.01285 Eigenvalues --- 0.01436 0.01569 0.01680 0.01789 0.01855 Eigenvalues --- 0.01917 0.02027 0.02044 0.02079 0.02127 Eigenvalues --- 0.02164 0.02177 0.02239 0.02257 0.02297 Eigenvalues --- 0.02356 0.02423 0.02551 0.02639 0.02751 Eigenvalues --- 0.02811 0.03222 0.03577 0.04023 0.04314 Eigenvalues --- 0.04582 0.04743 0.04927 0.05213 0.05342 Eigenvalues --- 0.05514 0.05557 0.05892 0.06142 0.07207 Eigenvalues --- 0.07525 0.07741 0.08325 0.08485 0.09803 Eigenvalues --- 0.11200 0.12534 0.13485 0.13804 0.14033 Eigenvalues --- 0.14343 0.14509 0.14856 0.15109 0.15312 Eigenvalues --- 0.15482 0.15628 0.15716 0.16000 0.16120 Eigenvalues --- 0.16468 0.16967 0.17887 0.18770 0.19245 Eigenvalues --- 0.19876 0.20357 0.21317 0.21753 0.21806 Eigenvalues --- 0.22200 0.22618 0.22841 0.23427 0.23757 Eigenvalues --- 0.23968 0.24395 0.25106 0.25706 0.26657 Eigenvalues --- 0.27184 0.28107 0.29119 0.29318 0.29779 Eigenvalues --- 0.30649 0.31167 0.32166 0.32908 0.33383 Eigenvalues --- 0.33514 0.34227 0.34324 0.34509 0.34607 Eigenvalues --- 0.34999 0.35206 0.35348 0.35465 0.35642 Eigenvalues --- 0.35755 0.35879 0.36291 0.36391 0.36786 Eigenvalues --- 0.37145 0.37486 0.38112 0.38616 0.39374 Eigenvalues --- 0.40473 0.41196 0.42106 0.42858 0.43432 Eigenvalues --- 0.43670 0.44772 0.46271 0.46507 0.47224 Eigenvalues --- 0.47768 0.48289 0.49049 0.49155 0.49951 Eigenvalues --- 0.50727 0.51885 0.53421 0.54530 0.56888 Eigenvalues --- 0.60931 0.64471 1.26257 Eigenvalue 1 is 6.02D-06 Eigenvector: D62 D60 D59 D61 D57 1 -0.28794 -0.28322 -0.27912 -0.27616 -0.27441 D58 D56 D54 D55 D76 1 -0.26734 -0.26116 -0.25645 -0.24938 0.15205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 208 207 206 205 204 RFO step: Lambda=-3.58055593D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01237 0.39408 0.00683 0.00653 0.58018 Iteration 1 RMS(Cart)= 0.00005049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24841 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00001 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60674 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 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-0.00869 D124 -3.13969 0.00000 0.00001 0.00000 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000347 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.854937D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925156 6.666749 2 9 0 -2.032090 10.800164 2.837381 3 9 0 2.387633 9.510128 -0.021465 4 8 0 1.075914 8.398690 4.442608 5 7 0 1.120331 11.153815 5.092952 6 7 0 2.125788 10.890936 5.957517 7 7 0 2.739741 12.499685 4.489655 8 7 0 -0.505161 7.357803 6.483470 9 7 0 3.779324 4.284806 11.994630 10 6 0 3.068373 11.722551 5.555569 11 6 0 1.508218 12.107763 4.225956 12 6 0 -0.107255 10.392678 5.135211 13 6 0 -0.066057 9.168019 4.179965 14 6 0 -1.360498 8.308932 4.362931 15 6 0 -1.357680 7.090945 3.428095 16 6 0 -1.491117 7.853082 5.792522 17 6 0 -2.205367 7.240702 8.035373 18 6 0 -0.886391 7.012509 7.763407 19 6 0 2.993018 4.750026 11.280900 20 6 0 0.113070 6.438020 8.683200 21 6 0 -0.104037 6.415755 10.065686 22 6 0 0.834627 5.860872 10.920554 23 6 0 2.016612 5.324473 10.398239 24 6 0 2.249153 5.351237 9.019387 25 6 0 1.301621 5.904928 8.172556 26 6 0 0.048614 9.657474 2.738919 27 6 0 1.174548 9.344553 1.979862 28 6 0 1.292223 9.826362 0.686055 29 6 0 0.322372 10.622768 0.099415 30 6 0 -0.806474 10.941937 0.845704 31 6 0 -0.921983 10.458232 2.137361 32 1 0 4.026180 11.775200 6.052862 33 1 0 0.868669 12.478504 3.437736 34 1 0 0.945600 7.984819 5.312580 35 1 0 -2.220457 8.939511 4.125045 36 1 0 -2.753219 7.027911 8.941044 37 1 0 -1.004635 6.851782 10.484428 38 1 0 0.662280 5.848856 11.990678 39 1 0 3.167270 4.937632 8.618022 40 1 0 1.476131 5.923234 7.103264 41 1 0 1.956073 8.733249 2.410511 42 1 0 0.450902 10.982987 -0.913990 43 1 0 -1.596984 11.561118 0.438685 44 1 0 -0.943545 11.046102 4.882733 45 1 0 -0.223654 10.055659 6.165875 46 1 0 -0.469849 6.482159 3.610075 47 1 0 -2.246591 6.478271 3.596303 48 1 0 -1.352094 7.411013 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657314 4.243055 4.783707 0.000000 5 N 5.457439 3.892355 5.519514 2.831189 0.000000 6 N 5.954401 5.199176 6.141940 3.099754 1.351858 7 N 7.647150 5.328109 5.423250 4.425911 2.190393 8 N 2.553918 5.241692 7.437402 2.783588 4.357232 9 N 9.351045 12.652179 13.176773 9.014739 10.093893 10 C 7.234691 5.852697 6.038339 4.031951 2.081428 11 C 6.608497 4.021410 5.055855 3.740461 1.346164 12 C 4.090953 3.025071 5.796091 2.419829 1.445020 13 C 4.033550 2.886471 4.877464 1.401765 2.486856 14 C 2.846977 2.997429 5.891883 2.439366 3.844581 15 C 3.720804 3.816029 5.637312 2.943096 5.041746 16 C 1.735411 4.208421 7.182823 2.951203 4.266602 17 C 1.718988 6.302295 9.547701 5.001570 5.918663 18 C 2.540568 6.318599 8.806905 4.098761 5.320590 19 C 8.194542 11.539017 12.278784 7.984378 9.099790 20 C 3.987160 7.602869 9.506981 4.770107 6.011920 21 C 4.706511 8.671149 10.841318 6.078101 6.976845 22 C 6.080501 9.897088 11.638586 6.961503 7.877678 23 C 6.763047 10.175547 11.235105 6.767959 7.932881 24 C 6.292302 9.286391 9.952516 5.622310 7.096551 25 C 4.975339 7.971265 9.017697 4.492472 6.088320 26 C 5.258601 2.375871 3.621111 2.354238 2.988158 27 C 6.427491 3.624454 2.346125 2.639981 3.601069 28 C 7.596575 4.077689 1.341832 4.024515 4.605695 29 C 7.833832 3.615441 2.349018 4.937375 5.084699 30 C 6.909907 2.342864 3.606159 4.790533 4.668682 31 C 5.585907 1.356201 4.063618 3.680688 3.659290 32 H 8.025307 6.927673 6.686766 4.764222 3.122740 33 H 6.785080 3.404651 4.804642 4.206851 2.134918 34 H 4.161075 4.787423 5.732196 0.972175 3.181399 35 H 2.842372 2.270593 6.225243 3.355502 4.123210 36 H 2.456182 7.211424 10.626210 6.064423 6.843631 37 H 4.434249 8.667337 11.355531 6.574588 7.217408 38 H 6.781114 10.749788 12.675699 7.977852 8.713841 39 H 7.115222 9.737476 9.805932 5.812640 7.433506 40 H 4.912357 7.368162 8.028599 3.656111 5.614884 41 H 6.573999 4.512183 2.589265 2.239649 3.708516 42 H 8.868341 4.502383 2.591687 5.980165 6.046543 43 H 7.344750 2.553842 4.505050 5.759925 5.404804 44 H 4.135807 2.329996 6.124306 3.358677 2.077349 45 H 3.526236 3.860518 6.737923 2.721042 2.040443 46 H 4.215347 4.656482 5.524661 2.599151 5.152860 47 H 3.474415 4.393260 6.614865 3.929794 5.952885 48 H 4.613713 3.486334 4.916998 3.333115 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436389 6.398721 0.000000 9 N 9.100652 11.175403 7.627123 0.000000 10 C 1.319702 1.359452 5.716832 9.863418 0.000000 11 C 2.204624 1.319010 5.631357 11.256504 2.085748 12 C 2.431240 3.600223 3.344637 9.973126 3.468412 13 C 3.306406 4.366739 2.962402 9.985075 4.271133 14 C 4.622082 5.864335 2.476476 10.042619 5.717524 15 C 5.742164 6.868059 3.183287 10.375391 6.750397 16 C 4.726286 6.417829 1.301853 8.886860 5.984805 17 C 6.033291 8.042582 2.304955 7.760771 7.351785 18 C 5.232270 7.346794 1.379421 6.863855 6.534463 19 C 8.173205 10.307394 6.484836 1.159361 9.022262 20 C 5.595431 7.824897 2.463133 5.389185 6.814849 21 C 6.471198 8.728882 3.725671 4.831383 7.652935 22 C 7.183340 9.437148 4.870682 3.508400 8.254209 23 C 7.121617 9.322979 5.081258 2.595482 8.092778 24 C 6.330761 8.476996 4.247755 3.511519 7.298137 25 C 5.517782 7.689133 2.868504 4.834466 6.619273 26 C 4.024357 4.287820 4.429088 11.333664 4.617034 27 C 4.372401 4.324783 5.201065 11.518744 4.693307 28 C 5.442101 4.869224 6.552434 12.836603 5.519276 29 C 6.135273 5.351700 7.218100 13.914612 6.206421 30 C 5.893335 5.317950 6.687392 13.771183 6.148709 31 C 4.906092 4.807186 5.354911 12.545088 5.404220 32 H 2.098215 2.150214 6.342860 9.564076 1.080494 33 H 3.232649 2.146600 6.114367 12.199551 3.145692 34 H 3.202234 4.927490 1.966936 8.146771 4.305328 35 H 5.104494 6.116482 3.317561 10.935905 6.145197 36 H 6.901384 8.940234 3.346979 7.715124 8.209265 37 H 6.826949 9.047456 4.063644 5.635277 8.037875 38 H 7.997716 10.237906 5.828309 3.487439 9.038817 39 H 6.603393 8.626172 4.888792 3.493175 7.444698 40 H 5.139343 7.188697 2.523420 5.649302 6.209885 41 H 4.155197 4.372986 4.953637 10.722323 4.479344 42 H 7.073283 6.061232 8.293276 14.918998 7.018070 43 H 6.690716 6.008198 7.443075 14.676147 6.926335 44 H 3.255771 3.979197 4.044514 10.890349 4.123806 45 H 2.502195 4.191025 2.731033 9.126937 3.740114 46 H 5.628955 6.876463 3.004064 9.653217 6.615563 47 H 6.645648 7.868863 3.484521 10.566685 7.719459 48 H 6.080904 6.860945 4.186633 11.334628 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335050 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832531 3.921638 2.558873 1.535388 0.000000 16 C 5.436216 2.965919 2.521942 1.506184 2.487804 17 C 7.210455 4.769483 4.812003 3.916855 4.687004 18 C 6.649010 4.352012 4.261482 3.669977 4.361559 19 C 10.301125 8.900602 8.905048 8.914999 9.277663 20 C 7.345710 5.317527 5.269166 4.933198 5.495957 21 C 8.312687 6.334470 6.497546 6.138748 6.788601 22 C 9.181232 7.409089 7.562009 7.335802 7.902925 23 C 9.185236 7.609006 7.601137 7.532384 7.942869 24 C 8.317248 6.786429 6.583922 6.592429 6.877381 25 C 7.354828 5.599134 5.334706 5.232528 5.566725 26 C 3.216464 2.511380 1.526214 2.538026 3.006609 27 C 3.576535 3.563398 2.531940 3.630150 3.686232 28 C 4.216912 4.698323 3.806015 4.781102 4.692896 29 C 4.543102 5.059324 4.349490 5.134536 5.135802 30 C 4.259466 4.380692 3.848675 4.428380 4.669338 31 C 3.604034 3.107279 2.563102 3.124892 3.632416 32 H 3.128629 4.454070 5.201110 6.624740 7.603788 33 H 1.080631 2.860859 3.519081 4.817728 5.829452 34 H 4.300693 2.633961 1.925157 2.514950 3.107313 35 H 4.893979 2.756402 2.167181 1.092588 2.155763 36 H 8.136142 5.727753 5.871011 4.953767 5.687188 37 H 8.550336 6.477450 6.781750 6.302591 7.069206 38 H 10.009018 8.260505 8.517896 8.265962 8.884866 39 H 8.570501 7.253277 6.931589 7.069098 7.214380 40 H 6.821168 5.133836 4.631700 4.609495 4.785488 41 H 3.857948 3.799344 2.721948 3.871903 3.835831 42 H 5.366758 6.103510 5.432287 6.186892 6.105134 43 H 4.927933 5.063783 4.697642 5.102191 5.382963 44 H 2.751295 1.090912 2.188850 2.817117 4.234471 45 H 3.312673 1.090596 2.180958 2.755735 4.191775 46 H 5.994955 4.213036 2.775188 2.167290 1.091779 47 H 6.796046 4.718853 3.511429 2.173522 1.092623 48 H 5.799535 4.243882 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036165 2.503733 3.720638 1.399606 22 C 5.972830 4.412455 3.775678 2.454075 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937723 3.764165 2.455449 2.420117 25 C 4.154426 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242888 5.754612 10.281926 6.760438 27 C 4.885348 7.247015 6.567746 10.532133 7.383049 28 C 6.141402 8.539980 7.921682 11.870663 8.765021 29 C 6.585694 8.989286 8.557561 12.909185 9.551822 30 C 5.872033 8.206546 7.956219 12.714921 9.086098 31 C 4.524480 6.840038 6.597475 11.468006 7.751223 32 H 6.774315 7.957651 7.052839 8.817759 7.121559 33 H 5.701590 7.617252 7.188099 11.214163 8.035750 34 H 2.487024 4.230355 3.210627 7.090603 3.800891 35 H 2.119610 4.263431 4.327904 9.794814 5.699087 36 H 3.490989 1.079658 2.207287 6.609306 2.937698 37 H 4.822163 2.755157 2.728328 4.586172 2.159835 38 H 6.860844 5.079870 4.649977 2.672742 3.404138 39 H 6.179310 5.874423 4.633319 2.675160 3.403462 40 H 3.774509 4.019699 2.683993 4.596739 2.149219 41 H 4.908748 7.154324 6.300321 9.778810 6.929023 42 H 7.651473 10.057413 9.635884 13.929376 10.624355 43 H 6.513395 8.760468 8.651378 13.601939 9.856087 44 H 3.364956 5.100236 4.956958 9.801717 6.065840 45 H 2.568501 3.917422 3.500299 8.041157 4.420138 46 H 2.772272 4.813593 4.207725 8.592631 5.106696 47 H 2.698930 4.504258 4.415916 9.460093 5.607686 48 H 3.440136 5.718218 5.414470 10.252818 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013336 9.053792 9.017377 7.926559 6.721312 27 C 8.694433 9.601434 9.366919 8.164328 7.084957 28 C 10.077661 10.985421 10.729318 9.507202 8.451356 29 C 10.826233 11.833643 11.705048 10.538853 9.401731 30 C 10.295038 11.402326 11.435761 10.363488 9.137740 31 C 8.936945 10.068062 10.160361 9.137822 7.880392 32 H 7.866708 8.298175 8.033215 7.295574 6.810023 33 H 9.035086 9.989333 10.047215 9.157429 8.112821 34 H 5.114265 5.997736 5.838530 4.730267 3.554175 35 H 6.792628 8.061668 8.388934 7.537089 6.164096 36 H 2.942401 4.260643 5.270333 5.276467 4.277079 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259329 9.051465 8.684884 7.429747 6.452043 42 H 11.904656 12.901152 12.745068 11.559511 10.443932 43 H 11.017386 12.176827 12.294167 11.268711 10.010353 44 H 7.000563 8.154986 8.480588 7.728954 6.503490 45 H 5.335891 6.428310 6.731702 6.032321 4.856110 46 H 6.466308 7.451896 7.321332 6.158946 4.928239 47 H 6.815230 7.969927 8.110023 7.133846 5.818988 48 H 7.846046 8.947728 8.940581 7.825819 6.543765 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593569 5.534363 6.330491 7.105619 7.152857 33 H 3.019775 3.469958 3.845128 3.858313 3.447574 34 H 3.197826 3.606702 4.991609 5.875737 5.636248 35 H 2.754179 4.036326 4.995205 5.050251 4.094281 36 H 7.295973 8.321793 9.609463 10.027795 9.200215 37 H 8.305068 9.126357 10.494370 11.127883 10.472519 38 H 10.023832 10.615967 12.000495 12.818265 12.341279 39 H 8.158847 8.213225 9.504293 10.629247 10.594869 40 H 5.918603 6.168113 7.513241 8.512971 8.339947 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975959 4.909025 4.966074 4.040698 45 H 3.460738 4.470273 5.690245 6.117327 5.424886 46 H 3.333218 3.681703 4.778962 5.486073 5.257821 47 H 4.013777 4.746856 5.674721 6.000388 5.437284 48 H 2.671090 3.207120 3.963390 4.282214 3.889819 31 32 33 34 35 31 C 0.000000 32 H 6.445919 0.000000 33 H 2.996483 4.159736 0.000000 34 H 4.437078 4.940139 4.869719 0.000000 35 H 2.818410 7.125875 4.747585 3.513630 0.000000 36 H 7.836494 8.765763 8.550639 5.269031 5.208829 37 H 9.093231 8.317928 9.210056 5.642269 6.802837 38 H 10.992912 9.038531 10.823477 7.017094 8.929194 39 H 9.444469 7.353238 9.433116 5.014690 8.076477 40 H 7.139842 6.469281 7.535029 2.781752 5.624276 41 H 3.366510 5.177405 4.032936 3.162785 4.519466 42 H 3.386875 7.870658 4.620457 6.928486 6.058368 43 H 2.134826 7.948886 3.989405 6.558163 4.566267 44 H 2.807690 5.157417 2.724685 3.622857 2.577271 45 H 4.108364 4.585923 3.808686 2.526588 3.065615 46 H 4.264091 7.361914 6.146339 2.675820 3.060784 47 H 4.441080 8.569702 6.762602 3.924969 2.517529 48 H 3.087271 7.838010 5.632242 3.766530 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338932 0.000000 38 H 4.728221 2.460337 0.000000 39 H 6.286955 4.955022 4.298850 0.000000 40 H 4.741851 4.295193 4.955271 2.475047 0.000000 41 H 8.230035 8.803059 10.088272 7.376103 5.490760 42 H 11.091921 12.211035 13.890085 11.609661 9.535646 43 H 9.704482 11.110611 13.083683 11.552933 9.254533 44 H 5.990883 6.998217 8.950583 8.256186 6.085176 45 H 4.823642 5.433660 7.239503 6.611021 4.565622 46 H 5.825020 6.905024 8.480407 6.379165 4.037525 47 H 5.396762 7.009154 8.906359 7.543283 5.144463 48 H 6.716259 8.127397 9.939380 8.087554 5.699669 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962421 4.521259 0.000000 45 H 4.539024 7.172130 6.078910 1.773605 0.000000 46 H 3.520150 6.447666 6.092945 4.761683 4.400299 47 H 4.914612 6.921826 6.018960 4.921170 4.846924 48 H 3.562723 5.185058 4.589836 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988929331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564429793 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000013 0.000010 -0.000008 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2789 371. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000076 0.000000203 0.000000117 2 9 0.000000093 0.000000924 0.000000625 3 9 -0.000000155 0.000000864 0.000000071 4 8 -0.000000059 0.000000125 -0.000000147 5 7 0.000000526 0.000000132 0.000000427 6 7 0.000000384 -0.000000415 0.000000404 7 7 0.000000362 -0.000000141 0.000000671 8 7 -0.000000059 -0.000000149 -0.000000242 9 7 -0.000000363 -0.000001848 -0.000001164 10 6 0.000000307 -0.000000466 0.000000556 11 6 0.000000382 0.000000137 0.000000734 12 6 0.000000193 0.000000120 0.000000403 13 6 -0.000000006 0.000000461 0.000000050 14 6 -0.000000062 0.000000431 0.000000030 15 6 -0.000000256 0.000000715 -0.000000216 16 6 0.000000003 0.000000095 0.000000107 17 6 -0.000000048 -0.000000166 -0.000000100 18 6 -0.000000168 -0.000000300 -0.000000361 19 6 -0.000000054 -0.000001522 -0.000000984 20 6 -0.000000147 -0.000000668 -0.000000389 21 6 -0.000000018 -0.000000933 -0.000000252 22 6 0.000000027 -0.000001274 -0.000000660 23 6 -0.000000160 -0.000001366 -0.000000849 24 6 -0.000000123 -0.000001077 -0.000000565 25 6 -0.000000093 -0.000000722 -0.000000682 26 6 0.000000063 0.000000554 0.000000292 27 6 -0.000000141 0.000000657 0.000000139 28 6 -0.000000223 0.000000998 0.000000297 29 6 0.000000086 0.000001084 0.000000437 30 6 0.000000042 0.000001155 0.000000582 31 6 0.000000140 0.000000827 0.000000485 32 1 0.000000517 -0.000000640 0.000000491 33 1 0.000000415 0.000000370 0.000000853 34 1 -0.000000093 -0.000000096 -0.000000085 35 1 -0.000000014 0.000000647 0.000000208 36 1 0.000000052 -0.000000327 -0.000000170 37 1 0.000000041 -0.000000909 -0.000000321 38 1 -0.000000005 -0.000001458 -0.000000645 39 1 -0.000000333 -0.000000992 -0.000000933 40 1 -0.000000231 -0.000000441 -0.000000682 41 1 -0.000000143 0.000000443 -0.000000045 42 1 -0.000000061 0.000001352 0.000000540 43 1 0.000000079 0.000001330 0.000000747 44 1 0.000000287 0.000000288 0.000000612 45 1 0.000000235 -0.000000099 0.000000423 46 1 -0.000000392 0.000000499 -0.000000408 47 1 -0.000000414 0.000000719 -0.000000282 48 1 -0.000000333 0.000000880 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000178 RMS 0.000000055 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= -4.88D-10 DEPred=-5.85D-10 R= 8.34D-01 Trust test= 8.34D-01 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00001 0.00108 0.00317 0.00434 Eigenvalues --- 0.00567 0.00639 0.00765 0.00964 0.01149 Eigenvalues --- 0.01200 0.01342 0.01484 0.01615 0.01658 Eigenvalues --- 0.01729 0.01867 0.01940 0.02019 0.02078 Eigenvalues --- 0.02125 0.02141 0.02183 0.02210 0.02224 Eigenvalues --- 0.02290 0.02400 0.02416 0.02461 0.02608 Eigenvalues --- 0.02745 0.02916 0.03423 0.03671 0.04007 Eigenvalues --- 0.04495 0.04690 0.04988 0.05180 0.05451 Eigenvalues --- 0.05510 0.05658 0.05797 0.06611 0.06733 Eigenvalues --- 0.07333 0.07577 0.08139 0.08498 0.09917 Eigenvalues --- 0.11491 0.11518 0.12285 0.12777 0.13363 Eigenvalues --- 0.13715 0.14317 0.14791 0.15023 0.15131 Eigenvalues --- 0.15393 0.15480 0.15650 0.15963 0.16024 Eigenvalues --- 0.16281 0.16322 0.17381 0.18045 0.18778 Eigenvalues --- 0.19267 0.20043 0.20432 0.21046 0.21665 Eigenvalues --- 0.21951 0.22162 0.22633 0.23555 0.23593 Eigenvalues --- 0.23922 0.24069 0.24280 0.25073 0.25519 Eigenvalues --- 0.25857 0.26576 0.27444 0.27880 0.29221 Eigenvalues --- 0.30551 0.30716 0.31719 0.32014 0.32171 Eigenvalues --- 0.32844 0.33564 0.34083 0.34392 0.34559 Eigenvalues --- 0.34598 0.35087 0.35262 0.35336 0.35557 Eigenvalues --- 0.35689 0.35936 0.35958 0.36061 0.36337 Eigenvalues --- 0.36565 0.37314 0.37599 0.38133 0.38533 Eigenvalues --- 0.39647 0.40261 0.41108 0.42336 0.42528 Eigenvalues --- 0.44067 0.44744 0.45441 0.46371 0.46519 Eigenvalues --- 0.47311 0.47507 0.48232 0.48863 0.49726 Eigenvalues --- 0.50811 0.52607 0.53064 0.54319 0.57432 Eigenvalues --- 0.61034 0.63290 1.24535 Eigenvalue 1 is 4.25D-10 Eigenvector: D19 D18 D16 D15 D17 1 -0.29651 -0.28723 -0.27518 -0.26590 -0.22806 D14 D74 D73 D69 D33 1 -0.20673 0.19839 0.16267 -0.15146 0.14136 Eigenvalue 2 is 1.33D-05 Eigenvector: D57 D54 D58 D59 D55 1 -0.28287 -0.27918 -0.27913 -0.27704 -0.27543 D60 D56 D61 D62 D73 1 -0.27471 -0.27335 -0.27097 -0.26888 0.18837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 209 208 207 206 205 RFO step: Lambda=-2.61038168D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.83922 0.04753 0.40320 0.01956 -0.30951 Iteration 1 RMS(Cart)= 0.00008465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00001 0.00001 2.55465 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 -0.00001 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88414 R23 2.90146 0.00000 0.00000 0.00001 0.00001 2.90147 R24 2.84628 0.00000 0.00000 -0.00001 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64400 0.00000 0.00000 0.00001 0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 0.00000 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00001 0.00001 2.61782 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 -0.00001 -0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 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0.00002 3.13871 D87 -3.11393 0.00000 0.00000 -0.00001 -0.00001 -3.11394 D88 0.01748 0.00000 0.00000 0.00001 0.00001 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 -0.00001 -0.00001 0.00201 D91 0.00865 0.00000 0.00000 -0.00002 -0.00001 0.00863 D92 -3.12944 0.00000 0.00000 -0.00002 -0.00002 -3.12947 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00001 0.00000 0.00020 D95 -0.00556 0.00000 0.00000 0.00001 0.00001 -0.00555 D96 3.13828 0.00000 0.00000 0.00002 0.00002 3.13829 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 -0.00001 -0.00001 3.13918 D100 0.00281 0.00000 0.00000 -0.00001 -0.00001 0.00280 D101 -3.10663 0.00000 -0.00001 -0.00003 -0.00003 -3.10666 D102 0.02493 0.00000 0.00000 -0.00003 -0.00003 0.02490 D103 0.00069 0.00000 0.00000 -0.00002 -0.00002 0.00068 D104 3.13225 0.00000 0.00000 -0.00002 -0.00001 3.13223 D105 -0.02620 0.00000 0.00001 0.00003 0.00003 -0.02616 D106 3.10459 0.00000 0.00000 0.00002 0.00002 3.10461 D107 -3.13262 0.00000 0.00000 0.00001 0.00002 -3.13260 D108 -0.00183 0.00000 0.00000 0.00001 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00002 0.00002 3.14070 D110 0.00094 0.00000 0.00000 0.00001 0.00001 0.00095 D111 0.00921 0.00000 0.00000 0.00002 0.00002 0.00923 D112 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00110 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 -0.00001 -0.00002 0.00032 D118 3.14133 0.00000 0.00000 0.00000 -0.00001 3.14132 D119 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-6.779444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988507 7.925165 6.666753 2 9 0 -2.032037 10.800239 2.837404 3 9 0 2.387561 9.509980 -0.021534 4 8 0 1.075929 8.398730 4.442631 5 7 0 1.120330 11.153844 5.092965 6 7 0 2.125784 10.890930 5.957532 7 7 0 2.739777 12.499665 4.489662 8 7 0 -0.505137 7.357878 6.483498 9 7 0 3.779306 4.284747 11.994598 10 6 0 3.068390 11.722520 5.555579 11 6 0 1.508249 12.107780 4.225966 12 6 0 -0.107258 10.392707 5.135206 13 6 0 -0.066047 9.168046 4.179970 14 6 0 -1.360487 8.308960 4.362950 15 6 0 -1.357672 7.090962 3.428122 16 6 0 -1.491101 7.853130 5.792543 17 6 0 -2.205375 7.240683 8.035368 18 6 0 -0.886387 7.012544 7.763421 19 6 0 2.993014 4.750001 11.280873 20 6 0 0.113070 6.438051 8.683208 21 6 0 -0.104102 6.415655 10.065684 22 6 0 0.834559 5.860755 10.920548 23 6 0 2.016603 5.324474 10.398232 24 6 0 2.249201 5.351365 9.019387 25 6 0 1.301676 5.905072 8.172563 26 6 0 0.048623 9.657484 2.738913 27 6 0 1.174534 9.344516 1.979841 28 6 0 1.292185 9.826276 0.686011 29 6 0 0.322335 10.622691 0.099374 30 6 0 -0.806476 10.941920 0.845689 31 6 0 -0.921965 10.458251 2.137358 32 1 0 4.026197 11.775149 6.052874 33 1 0 0.868712 12.478543 3.437751 34 1 0 0.945628 7.984897 5.312622 35 1 0 -2.220446 8.939533 4.125065 36 1 0 -2.753227 7.027852 8.941031 37 1 0 -1.004755 6.851582 10.484417 38 1 0 0.662162 5.848618 11.990663 39 1 0 3.167357 4.937838 8.618030 40 1 0 1.476226 5.923481 7.103282 41 1 0 1.956058 8.733214 2.410494 42 1 0 0.450848 10.982871 -0.914047 43 1 0 -1.596978 11.561112 0.438675 44 1 0 -0.943546 11.046124 4.882714 45 1 0 -0.223671 10.055687 6.165870 46 1 0 -0.469769 6.482254 3.610012 47 1 0 -2.246510 6.478211 3.596425 48 1 0 -1.352225 7.411018 2.383764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883114 0.000000 3 F 8.726221 5.419515 0.000000 4 O 4.657319 4.243047 4.783725 0.000000 5 N 5.457446 3.892302 5.519626 2.831176 0.000000 6 N 5.954388 5.199125 6.142050 3.099706 1.351864 7 N 7.647157 5.328059 5.423390 4.425864 2.190392 8 N 2.553923 5.241686 7.437385 2.783574 4.357188 9 N 9.351036 12.652176 13.176777 9.014728 10.093919 10 C 7.234682 5.852644 6.038464 4.031890 2.081428 11 C 6.608520 4.021367 5.055987 3.740441 1.346166 12 C 4.090965 3.025021 5.796145 2.419821 1.445021 13 C 4.033561 2.886460 4.877474 1.401765 2.486855 14 C 2.846974 2.997455 5.891860 2.439371 3.844573 15 C 3.720786 3.816078 5.637247 2.943111 5.041747 16 C 1.735412 4.208433 7.182804 2.951201 4.266579 17 C 1.718987 6.302326 9.547693 5.001578 5.918689 18 C 2.540563 6.318606 8.806898 4.098761 5.320584 19 C 8.194532 11.539007 12.278778 7.984359 9.099800 20 C 3.987152 7.602867 9.506976 4.770099 6.011915 21 C 4.706500 8.671191 10.841366 6.078140 6.976934 22 C 6.080492 9.897125 11.638635 6.961536 7.877764 23 C 6.763035 10.175539 11.235105 6.767946 7.932888 24 C 6.292290 9.286342 9.952461 5.622250 7.096471 25 C 4.975330 7.971212 9.017635 4.492403 6.088220 26 C 5.258613 2.375864 3.621113 2.354246 2.988179 27 C 6.427489 3.624450 2.346127 2.639995 3.601132 28 C 7.596567 4.077689 1.341832 4.024531 4.605781 29 C 7.833823 3.615438 2.349022 4.937386 5.084769 30 C 6.909911 2.342862 3.606161 4.790539 4.668710 31 C 5.585924 1.356200 4.063619 3.680692 3.659294 32 H 8.025291 6.927618 6.686893 4.764154 3.122740 33 H 6.785120 3.404624 4.804781 4.206851 2.134918 34 H 4.161089 4.787415 5.732213 0.972173 3.181351 35 H 2.842366 2.270637 6.225225 3.355504 4.123202 36 H 2.456190 7.211469 10.626206 6.064433 6.843674 37 H 4.434231 8.667411 11.355611 6.574655 7.217562 38 H 6.781109 10.749856 12.675782 7.977910 8.713987 39 H 7.115213 9.737406 9.805847 5.812555 7.433379 40 H 4.912345 7.368065 8.028481 3.655975 5.614689 41 H 6.573995 4.512178 2.589271 2.239663 3.708577 42 H 8.868329 4.502383 2.591688 5.980177 6.046622 43 H 7.344755 2.553841 4.505052 5.759927 5.404818 44 H 4.135825 2.329928 6.124350 3.358667 2.077353 45 H 3.526234 3.860470 6.737974 2.721033 2.040444 46 H 4.215412 4.656457 5.524454 2.599100 5.152798 47 H 3.474356 4.393408 6.614822 3.929766 5.952881 48 H 4.613650 3.486367 4.917022 3.333233 5.240425 6 7 8 9 10 6 N 0.000000 7 N 2.262666 0.000000 8 N 4.436310 6.398658 0.000000 9 N 9.100658 11.175400 7.627110 0.000000 10 C 1.319702 1.359455 5.716751 9.863409 0.000000 11 C 2.204630 1.319004 5.631319 11.256519 2.085746 12 C 2.431239 3.600223 3.344606 9.973155 3.468409 13 C 3.306385 4.366720 2.962389 9.985077 4.271105 14 C 4.622050 5.864318 2.476471 10.042601 5.717492 15 C 5.742137 6.868044 3.183298 10.375351 6.750366 16 C 4.726236 6.417797 1.301852 8.886847 5.984755 17 C 6.033295 8.042602 2.304960 7.760765 7.351790 18 C 5.232236 7.346772 1.379424 6.863850 6.534425 19 C 8.173192 10.307374 6.484820 1.159362 9.022233 20 C 5.595396 7.824869 2.463125 5.389185 6.814807 21 C 6.471275 8.728966 3.725677 4.831391 7.653011 22 C 7.183415 9.437228 4.870685 3.508408 8.254283 23 C 7.121599 9.322957 5.081244 2.595485 8.092746 24 C 6.330637 8.476866 4.247729 3.511521 7.297990 25 C 5.517636 7.688989 2.868477 4.834465 6.619108 26 C 4.024363 4.287823 4.429081 11.333668 4.617031 27 C 4.372448 4.324830 5.201054 11.518745 4.693346 28 C 5.442178 4.869321 6.552421 12.836607 5.519360 29 C 6.135339 5.351793 7.218085 13.914616 6.206498 30 C 5.893360 5.317991 6.687381 13.771185 6.148739 31 C 4.906090 4.807189 5.354904 12.545091 5.404216 32 H 2.098214 2.150216 6.342769 9.564057 1.080493 33 H 3.232652 2.146590 6.114348 12.199570 3.145688 34 H 3.202140 4.927409 1.966933 8.146757 4.305226 35 H 5.104469 6.116477 3.317549 10.935887 6.145176 36 H 6.901406 8.940275 3.346983 7.715108 8.209289 37 H 6.827100 9.047621 4.063656 5.635293 8.038034 38 H 7.997861 10.238062 5.828320 3.487448 9.038969 39 H 6.603214 8.625976 4.888766 3.493168 7.444482 40 H 5.139087 7.188446 2.523375 5.649302 6.209607 41 H 4.155240 4.373021 4.953625 10.722320 4.479374 42 H 7.073362 6.061348 8.293260 14.919002 7.018167 43 H 6.690732 6.008231 7.443063 14.676147 6.926358 44 H 3.255780 3.979214 4.044487 10.890384 4.123820 45 H 2.502194 4.191029 2.730987 9.126974 3.740114 46 H 5.628870 6.876351 3.004146 9.653236 6.615451 47 H 6.645590 7.868852 3.484449 10.566507 7.719406 48 H 6.080966 6.861022 4.186670 11.334651 6.941996 11 12 13 14 15 11 C 0.000000 12 C 2.525482 0.000000 13 C 3.335051 1.553695 0.000000 14 C 4.762294 2.551267 1.564316 0.000000 15 C 5.832541 3.921632 2.558876 1.535393 0.000000 16 C 5.436204 2.965900 2.521938 1.506180 2.487809 17 C 7.210491 4.769517 4.812020 3.916849 4.686975 18 C 6.649008 4.352018 4.261486 3.669969 4.361545 19 C 10.301124 8.900620 8.905043 8.914978 9.277622 20 C 7.345704 5.317534 5.269165 4.933184 5.495935 21 C 8.312778 6.334554 6.497594 6.138753 6.788572 22 C 9.181319 7.409169 7.562053 7.335804 7.902894 23 C 9.185234 7.609021 7.601134 7.532365 7.942836 24 C 8.317154 6.786375 6.583873 6.592392 6.877353 25 C 7.354719 5.599063 5.334648 5.232490 5.566704 26 C 3.216487 2.511388 1.526219 2.538031 3.006611 27 C 3.576601 3.563429 2.531947 3.630140 3.686204 28 C 4.217016 4.698363 3.806023 4.781087 4.692852 29 C 4.543197 5.059352 4.349494 5.134522 5.135766 30 C 4.259514 4.380696 3.848675 4.428378 4.669332 31 C 3.604049 3.107272 2.563102 3.124902 3.632431 32 H 3.128625 4.454066 5.201079 6.624702 7.603748 33 H 1.080627 2.860871 3.519099 4.817753 5.829487 34 H 4.300643 2.633931 1.925156 2.514968 3.107355 35 H 4.893991 2.756386 2.167180 1.092585 2.155765 36 H 8.136197 5.727802 5.871036 4.953766 5.687154 37 H 8.550498 6.477587 6.781830 6.302607 7.069169 38 H 10.009171 8.260632 8.517969 8.265978 8.884833 39 H 8.570352 7.253190 6.931517 7.069055 7.214359 40 H 6.820962 5.133685 4.631582 4.609432 4.785477 41 H 3.858001 3.799374 2.721954 3.871892 3.835801 42 H 5.366866 6.103543 5.432291 6.186875 6.105091 43 H 4.927967 5.063778 4.697639 5.102191 5.382964 44 H 2.751315 1.090910 2.188843 2.817102 4.234460 45 H 3.312682 1.090597 2.180952 2.755708 4.191756 46 H 5.994873 4.212989 2.775125 2.167291 1.091779 47 H 6.796071 4.718848 3.511431 2.173531 1.092621 48 H 5.799621 4.243919 2.822722 2.173372 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226348 1.365918 0.000000 19 C 7.736826 6.615138 5.704501 0.000000 20 C 3.596075 2.537539 1.474777 4.229829 0.000000 21 C 4.716973 3.036150 2.503730 3.720647 1.399610 22 C 5.972829 4.412444 3.775675 2.454086 2.420642 23 C 6.317472 5.203852 4.268391 1.436125 2.793707 24 C 5.537257 4.937719 3.764158 2.455446 2.420115 25 C 4.154399 3.755275 2.486265 3.722419 1.399146 26 C 3.866665 6.242905 5.754618 10.281922 6.760440 27 C 4.885340 7.247021 6.567747 10.532124 7.383046 28 C 6.141389 8.539980 7.921679 11.870657 8.765018 29 C 6.585680 8.989287 8.557557 12.909180 9.551816 30 C 5.872027 8.206556 7.956218 12.714915 9.086094 31 C 4.524484 6.840059 6.597481 11.468001 7.751223 32 H 6.774259 7.957648 7.052791 8.817718 7.121505 33 H 5.701597 7.617301 7.188111 11.214169 8.035755 34 H 2.487034 4.230369 3.210634 7.090583 3.800886 35 H 2.119599 4.263425 4.327891 9.794792 5.699069 36 H 3.490992 1.079660 2.207281 6.609293 2.937686 37 H 4.822169 2.755128 2.728321 4.586190 2.159837 38 H 6.860853 5.079859 4.649979 2.672757 3.404143 39 H 6.179283 5.874422 4.633315 2.675147 3.403462 40 H 3.774468 4.019700 2.683987 4.596735 2.149219 41 H 4.908739 7.154326 6.300320 9.778798 6.929020 42 H 7.651457 10.057411 9.635878 13.929370 10.624348 43 H 6.513390 8.760479 8.651377 13.601931 9.856082 44 H 3.364939 5.100276 4.956965 9.801740 6.065849 45 H 2.568464 3.917451 3.500297 8.041183 4.420144 46 H 2.772339 4.813659 4.207801 8.592653 5.106757 47 H 2.698885 4.504139 4.415802 9.459919 5.607548 48 H 3.440135 5.718173 5.414471 10.252837 6.540393 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408039 1.399157 0.000000 24 C 2.786662 2.423861 1.398584 0.000000 25 C 2.412636 2.787756 2.408695 1.386184 0.000000 26 C 8.013386 9.053839 9.017377 7.926510 6.721257 27 C 8.694481 9.601480 9.366916 8.164275 7.084896 28 C 10.077709 10.985469 10.729316 9.507148 8.451296 29 C 10.826280 11.833689 11.705046 10.538800 9.401671 30 C 10.295083 11.402369 11.435757 10.363436 9.137682 31 C 8.936993 10.068107 10.160358 9.137774 7.880338 32 H 7.866778 8.298245 8.033170 7.295404 6.809839 33 H 9.035180 9.989421 10.047221 9.157351 8.112733 34 H 5.114299 5.997762 5.838515 4.730212 3.554112 35 H 6.792631 8.061670 8.388913 7.537048 6.164053 36 H 2.942362 4.260612 5.270314 5.276461 4.277081 37 H 1.084687 2.134250 3.386457 3.871071 3.400025 38 H 2.148076 1.083980 2.155243 3.405060 3.871698 39 H 3.870670 3.405189 2.154725 1.084021 2.148196 40 H 3.393450 3.871330 3.392272 2.143891 1.083591 41 H 8.259375 9.051508 8.684879 7.429690 6.451980 42 H 11.904702 12.901199 12.745065 11.559457 10.443871 43 H 11.017428 12.176868 12.294161 11.268659 10.010296 44 H 7.000649 8.155068 8.480607 7.728905 6.503426 45 H 5.335980 6.428395 6.731723 6.032272 4.856039 46 H 6.466363 7.451944 7.321368 6.158981 4.928289 47 H 6.815067 7.969756 8.109859 7.133703 5.818862 48 H 7.846047 8.947738 8.940601 7.825850 6.543796 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406106 1.385615 0.000000 29 C 2.823775 2.428194 1.385290 0.000000 30 C 2.442390 2.786108 2.382128 1.390362 0.000000 31 C 1.394682 2.379186 2.721812 2.393470 1.384082 32 H 5.593562 5.534397 6.330572 7.105695 7.152885 33 H 3.019817 3.470037 3.845247 3.858429 3.447645 34 H 3.197834 3.606715 4.991624 5.875747 5.636253 35 H 2.754187 4.036321 4.995196 5.050241 4.094285 36 H 7.295999 8.321804 9.609469 10.027804 9.200236 37 H 8.305150 9.126436 10.494451 11.127962 10.472596 38 H 10.023910 10.616044 12.000577 12.818346 12.341356 39 H 8.158773 8.213143 9.504211 10.629167 10.594793 40 H 5.918491 6.167994 7.513125 8.512858 8.339840 41 H 2.144865 1.081635 2.146941 3.403006 3.867634 42 H 3.906732 3.403309 2.146100 1.083175 2.163148 43 H 3.409237 3.869079 3.379067 2.163221 1.083491 44 H 2.740183 3.975979 4.909057 4.966094 4.040696 45 H 3.460743 4.470300 5.690281 6.117351 5.424887 46 H 3.333111 3.681540 4.778781 5.485911 5.257706 47 H 4.013818 4.746850 5.674717 6.000419 5.437365 48 H 2.671164 3.207192 3.963426 4.282222 3.889831 31 32 33 34 35 31 C 0.000000 32 H 6.445913 0.000000 33 H 2.996519 4.159728 0.000000 34 H 4.437081 4.940029 4.869693 0.000000 35 H 2.818428 7.125849 4.747620 3.513638 0.000000 36 H 7.836526 8.765779 8.550706 5.269044 5.208831 37 H 9.093311 8.318087 9.210216 5.642328 6.802853 38 H 10.992988 9.038686 10.823626 7.017141 8.929212 39 H 9.444397 7.352990 9.432990 5.014616 8.076430 40 H 7.139738 6.468982 7.534854 2.781624 5.624209 41 H 3.366508 5.177429 4.032998 3.162798 4.519459 42 H 3.386874 7.870756 4.620583 6.928496 6.058357 43 H 2.134823 7.948908 3.989457 6.558165 4.566274 44 H 2.807676 5.157431 2.724706 3.622832 2.577253 45 H 4.108355 4.585924 3.808696 2.526552 3.065583 46 H 4.264006 7.361795 6.146275 2.675849 3.060779 47 H 4.441173 8.569629 6.762675 3.924943 2.517587 48 H 3.087308 7.838076 5.632341 3.766653 2.474327 36 37 38 39 40 36 H 0.000000 37 H 2.338860 0.000000 38 H 4.728185 2.460351 0.000000 39 H 6.286955 4.955031 4.298856 0.000000 40 H 4.741860 4.295196 4.955280 2.475052 0.000000 41 H 8.230039 8.803135 10.088344 7.376017 5.490637 42 H 11.091927 12.211114 13.890167 11.609580 9.535533 43 H 9.704506 11.110686 13.083758 11.552857 9.254429 44 H 5.990943 6.998357 8.950715 8.256105 6.085038 45 H 4.823688 5.433805 7.239637 6.610941 4.565470 46 H 5.825086 6.905075 8.480452 6.379197 4.037580 47 H 5.396636 7.008980 8.906177 7.543157 5.144369 48 H 6.716203 8.127379 9.939384 8.087602 5.699714 41 42 43 44 45 41 H 0.000000 42 H 4.287096 0.000000 43 H 4.950672 2.521470 0.000000 44 H 4.457481 5.962447 4.521247 0.000000 45 H 4.539053 7.172159 6.078902 1.773605 0.000000 46 H 3.519986 6.447496 6.092847 4.761633 4.400273 47 H 4.914575 6.921853 6.019066 4.921187 4.846881 48 H 3.562816 5.185052 4.589832 4.430098 4.751025 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773419 1.772123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729433 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5992835025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5568335862 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000154 -0.000015 0.000032 Rot= 1.000000 0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2244 1242. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2371 79. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000001014 -0.000001687 -0.000001463 2 9 -0.000001677 0.000000586 0.000000236 3 9 -0.000000213 0.000001536 0.000000335 4 8 -0.000000123 0.000000727 -0.000003787 5 7 0.000002092 -0.000002245 0.000001635 6 7 -0.000001489 0.000003470 -0.000004246 7 7 0.000006319 -0.000000049 0.000004338 8 7 -0.000004814 -0.000001544 0.000001882 9 7 -0.000001622 -0.000000112 -0.000003549 10 6 0.000000068 0.000000489 0.000000214 11 6 -0.000004622 -0.000003928 0.000002839 12 6 0.000001345 0.000001619 0.000002003 13 6 0.000001114 0.000001785 -0.000000894 14 6 0.000001081 -0.000000863 -0.000002418 15 6 0.000001253 0.000002682 0.000000146 16 6 0.000001301 -0.000000314 0.000000217 17 6 -0.000000154 0.000001595 0.000001954 18 6 0.000002936 -0.000001309 -0.000002594 19 6 -0.000001129 -0.000002926 0.000002192 20 6 0.000001179 -0.000002182 0.000003072 21 6 0.000002532 -0.000002053 -0.000002876 22 6 0.000002787 -0.000003000 -0.000003889 23 6 -0.000000665 -0.000000766 -0.000003153 24 6 -0.000000869 -0.000001170 0.000004613 25 6 -0.000003334 0.000000953 0.000001545 26 6 0.000001603 -0.000002023 0.000003242 27 6 0.000000176 0.000000392 -0.000000440 28 6 -0.000002484 0.000001273 0.000001375 29 6 0.000003452 -0.000000021 0.000000363 30 6 -0.000000323 0.000001185 -0.000001525 31 6 -0.000000238 0.000001306 0.000002674 32 1 0.000001172 -0.000000815 0.000000537 33 1 -0.000001299 0.000000737 -0.000000956 34 1 -0.000000719 -0.000000975 0.000000923 35 1 -0.000001791 0.000002386 -0.000001156 36 1 -0.000000304 0.000000550 -0.000001800 37 1 0.000001285 -0.000001147 0.000000150 38 1 0.000000273 -0.000000661 -0.000000367 39 1 0.000000303 -0.000000765 -0.000001247 40 1 -0.000000021 -0.000000894 -0.000001587 41 1 -0.000000624 0.000000059 -0.000000522 42 1 -0.000000502 0.000001450 0.000000690 43 1 -0.000000420 0.000001877 0.000000450 44 1 -0.000000123 0.000001780 0.000000712 45 1 0.000000466 0.000000811 -0.000000510 46 1 -0.000000365 0.000000144 0.000000248 47 1 -0.000001969 0.000000461 0.000000313 48 1 0.000000168 0.000001596 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006319 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006087 RMS 0.000001247 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= 1.16D-09 DEPred=-6.78D-11 R=-1.71D+01 Trust test=-1.71D+01 RLast= 4.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00150 0.00189 0.00306 0.00442 Eigenvalues --- 0.00486 0.00598 0.00721 0.00861 0.01054 Eigenvalues --- 0.01209 0.01322 0.01402 0.01613 0.01637 Eigenvalues --- 0.01812 0.01876 0.01928 0.02002 0.02028 Eigenvalues --- 0.02083 0.02147 0.02169 0.02179 0.02219 Eigenvalues --- 0.02246 0.02336 0.02389 0.02491 0.02560 Eigenvalues --- 0.02659 0.02865 0.03239 0.03468 0.03987 Eigenvalues --- 0.04480 0.04578 0.04867 0.05101 0.05314 Eigenvalues --- 0.05405 0.05557 0.05892 0.06218 0.06819 Eigenvalues --- 0.07312 0.07821 0.08108 0.08318 0.10194 Eigenvalues --- 0.10864 0.11491 0.12089 0.12803 0.13500 Eigenvalues --- 0.14084 0.14287 0.14611 0.14891 0.15073 Eigenvalues --- 0.15205 0.15462 0.15580 0.15762 0.15961 Eigenvalues --- 0.16027 0.16403 0.16596 0.17323 0.18944 Eigenvalues --- 0.19248 0.19995 0.20611 0.20781 0.21659 Eigenvalues --- 0.21979 0.22257 0.22622 0.23002 0.23491 Eigenvalues --- 0.23558 0.24230 0.24428 0.25279 0.25574 Eigenvalues --- 0.26104 0.26614 0.27324 0.28527 0.29189 Eigenvalues --- 0.30072 0.30259 0.31658 0.31885 0.32216 Eigenvalues --- 0.32855 0.33600 0.34171 0.34342 0.34575 Eigenvalues --- 0.34683 0.35103 0.35412 0.35432 0.35520 Eigenvalues --- 0.35653 0.35834 0.36230 0.36398 0.36511 Eigenvalues --- 0.37034 0.37211 0.37784 0.38357 0.38725 Eigenvalues --- 0.39892 0.40756 0.41155 0.41932 0.42584 Eigenvalues --- 0.43299 0.44263 0.44788 0.46282 0.46521 Eigenvalues --- 0.47400 0.47572 0.48093 0.48665 0.49543 Eigenvalues --- 0.50168 0.51568 0.53127 0.54313 0.57196 Eigenvalues --- 0.59617 0.62595 1.24595 Eigenvalue 1 is 1.73D-09 Eigenvector: D18 D74 D19 D73 D69 1 -0.26810 0.25521 -0.24972 0.20012 -0.18530 D17 D107 D15 D93 D34 1 -0.17784 -0.17695 -0.15100 -0.14476 0.14393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 210 209 208 207 206 RFO step: Lambda=-7.24223048D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03022 0.64109 0.09102 0.23189 0.00578 Iteration 1 RMS(Cart)= 0.00007549 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 3.27945 0.00000 0.00000 0.00001 0.00001 3.27947 R2 3.24841 0.00000 0.00000 0.00001 0.00001 3.24843 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56286 R4 2.53569 0.00000 0.00000 -0.00001 -0.00001 2.53568 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 -0.00001 0.00000 1.83714 R7 2.55465 0.00000 -0.00001 -0.00002 -0.00003 2.55462 R8 2.54389 0.00000 -0.00001 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 -0.00002 2.73068 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56900 0.00000 -0.00001 0.00001 0.00001 2.56900 R12 2.49256 0.00001 0.00001 0.00001 0.00002 2.49258 R13 2.46014 0.00000 0.00000 -0.00001 -0.00001 2.46014 R14 2.60673 0.00000 0.00000 0.00001 0.00001 2.60674 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R17 2.04209 0.00000 0.00001 0.00001 0.00001 2.04210 R18 2.93606 0.00000 0.00001 0.00001 0.00002 2.93608 R19 2.06152 0.00000 0.00000 0.00001 0.00001 2.06153 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00002 0.00002 2.95615 R22 2.88414 0.00000 -0.00001 0.00001 0.00000 2.88413 R23 2.90147 0.00000 -0.00001 -0.00001 -0.00001 2.90146 R24 2.84627 0.00000 0.00001 0.00000 0.00001 2.84628 R25 2.06469 0.00000 0.00001 0.00000 0.00001 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06475 0.00000 0.00000 -0.00001 0.00000 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 -0.00001 0.00000 2.58121 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78692 0.00000 0.00001 0.00001 0.00002 2.78695 R32 2.71388 0.00000 0.00000 0.00001 0.00000 2.71389 R33 2.64488 0.00000 -0.00001 -0.00001 -0.00002 2.64486 R34 2.64400 0.00000 -0.00001 0.00001 0.00000 2.64400 R35 2.61834 0.00000 0.00000 -0.00001 -0.00001 2.61832 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 -0.00001 -0.00001 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 0.00000 -0.00001 2.64293 R40 2.61951 0.00000 0.00001 0.00001 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00001 0.00001 2.04851 R42 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 -0.00001 2.04399 R47 2.61782 0.00000 -0.00001 0.00000 -0.00001 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00001 0.00001 0.00002 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00001 2.04751 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 0.00005 0.00005 1.86728 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10680 0.00000 0.00001 -0.00002 -0.00001 2.10680 A5 2.26125 0.00000 -0.00001 0.00001 0.00000 2.26125 A6 1.78635 0.00000 0.00001 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 -0.00002 -0.00002 1.78502 A8 1.95884 0.00000 0.00001 0.00002 0.00003 1.95887 A9 2.01128 0.00000 0.00000 0.00001 0.00001 2.01129 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14993 0.00000 0.00000 -0.00001 -0.00001 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00001 0.00001 2.14406 A14 2.20988 0.00000 0.00000 -0.00002 -0.00001 2.20986 A15 1.95484 0.00000 0.00000 0.00003 0.00002 1.95487 A16 1.90603 0.00000 -0.00001 0.00003 0.00003 1.90605 A17 1.85571 0.00000 0.00000 -0.00002 -0.00001 1.85570 A18 1.92853 0.00000 0.00000 0.00001 0.00002 1.92855 A19 1.91801 0.00000 0.00001 -0.00004 -0.00004 1.91798 A20 1.89863 0.00000 0.00000 -0.00002 -0.00002 1.89861 A21 1.91665 0.00000 0.00001 -0.00001 -0.00001 1.91664 A22 1.92923 0.00000 -0.00001 0.00002 0.00001 1.92924 A23 1.86681 0.00000 0.00000 0.00001 0.00001 1.86682 A24 1.91666 0.00000 0.00001 0.00000 0.00001 1.91667 A25 1.90681 0.00000 -0.00001 0.00000 -0.00001 1.90680 A26 1.92701 0.00000 0.00000 -0.00002 -0.00002 1.92699 A27 1.94219 0.00000 0.00000 -0.00001 -0.00001 1.94219 A28 1.92728 0.00000 0.00000 -0.00001 -0.00001 1.92727 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00001 0.00001 1.91557 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00001 0.00000 0.00001 1.88922 A33 1.92020 0.00000 0.00001 -0.00001 -0.00001 1.92020 A34 1.92794 0.00000 -0.00001 -0.00001 -0.00002 1.92793 A35 1.92804 0.00000 0.00000 0.00001 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00001 0.00001 1.89505 A38 1.89194 0.00000 0.00000 0.00001 0.00001 1.89195 A39 1.98440 0.00000 0.00000 -0.00002 -0.00002 1.98438 A40 2.14171 0.00000 0.00000 0.00002 0.00002 2.14172 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11202 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24475 0.00000 0.00001 0.00000 0.00001 2.24476 A45 1.99304 0.00000 -0.00001 -0.00001 -0.00002 1.99302 A46 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A47 2.20845 0.00000 0.00000 0.00001 0.00001 2.20846 A48 2.11428 0.00000 0.00000 0.00000 0.00001 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07856 0.00000 -0.00001 0.00000 -0.00001 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00001 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07749 0.00000 -0.00001 0.00000 -0.00001 2.07748 A54 2.08922 0.00000 0.00000 0.00001 0.00001 2.08923 A55 2.10114 0.00000 0.00000 0.00000 -0.00001 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09241 0.00000 -0.00001 -0.00002 -0.00003 2.09238 A58 2.09502 0.00000 0.00001 0.00002 0.00003 2.09506 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 -0.00001 -0.00001 2.09010 A61 2.09272 0.00000 0.00000 0.00000 0.00001 2.09273 A62 2.10036 0.00000 0.00000 0.00000 0.00000 2.10036 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 -0.00001 2.09383 A66 2.09788 0.00000 0.00000 0.00001 0.00000 2.09788 A67 2.14015 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 -0.00001 -0.00001 2.04461 A69 2.09343 0.00000 0.00000 0.00001 0.00001 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 -0.00001 -0.00001 2.10240 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07572 0.00000 0.00000 0.00000 0.00000 2.07572 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00000 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00001 0.00001 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08491 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 -0.00001 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14009 0.00000 0.00001 0.00001 0.00002 3.14011 A85 3.14384 0.00000 -0.00002 0.00003 0.00001 3.14385 D1 -0.00067 0.00000 0.00003 -0.00004 -0.00001 -0.00068 D2 3.12907 0.00000 0.00005 -0.00003 0.00002 3.12909 D3 0.00842 0.00000 -0.00003 0.00009 0.00006 0.00848 D4 -3.11023 0.00000 -0.00001 0.00003 0.00002 -3.11021 D5 1.21046 0.00000 0.00005 0.00002 0.00006 1.21052 D6 -0.90694 0.00000 0.00003 0.00001 0.00005 -0.90690 D7 -3.00547 0.00000 0.00004 0.00002 0.00005 -3.00542 D8 0.00668 0.00000 -0.00001 0.00001 0.00001 0.00669 D9 3.08186 0.00000 0.00003 -0.00004 -0.00001 3.08186 D10 -0.00845 0.00000 0.00001 -0.00001 0.00000 -0.00845 D11 3.13698 0.00000 0.00000 0.00001 0.00001 3.13699 D12 -3.07598 0.00000 -0.00004 0.00006 0.00002 -3.07596 D13 0.06946 0.00000 -0.00004 0.00007 0.00003 0.06948 D14 -1.60696 0.00000 -0.00003 -0.00003 -0.00006 -1.60702 D15 2.53414 0.00000 -0.00003 -0.00009 -0.00011 2.53403 D16 0.48835 0.00000 -0.00003 -0.00007 -0.00010 0.48825 D17 1.45346 0.00000 0.00002 -0.00009 -0.00008 1.45338 D18 -0.68862 0.00000 0.00002 -0.00015 -0.00013 -0.68876 D19 -2.73442 0.00000 0.00002 -0.00014 -0.00012 -2.73454 D20 -0.00301 0.00000 0.00000 -0.00002 -0.00002 -0.00303 D21 3.13175 0.00000 0.00001 0.00004 0.00005 3.13180 D22 -0.00182 0.00000 0.00000 0.00002 0.00002 -0.00180 D23 -3.13646 0.00000 -0.00001 -0.00004 -0.00005 -3.13651 D24 0.00606 0.00000 0.00000 -0.00001 -0.00001 0.00606 D25 -3.13955 0.00000 0.00000 -0.00002 -0.00002 -3.13957 D26 -0.00730 0.00000 -0.00003 -0.00002 -0.00004 -0.00734 D27 -3.13692 0.00000 -0.00005 -0.00002 -0.00007 -3.13699 D28 0.01421 0.00000 0.00000 0.00009 0.00009 0.01430 D29 -3.13898 0.00000 0.00003 0.00002 0.00005 -3.13894 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-0.00004 -0.00006 -0.00010 0.30338 D68 -2.85114 0.00000 -0.00002 -0.00005 -0.00007 -2.85121 D69 -0.01442 0.00000 0.00002 -0.00012 -0.00010 -0.01451 D70 3.13977 0.00000 0.00000 -0.00004 -0.00005 3.13972 D71 3.10202 0.00000 0.00000 -0.00006 -0.00006 3.10196 D72 -0.02699 0.00000 -0.00002 0.00002 -0.00001 -0.02699 D73 2.82951 0.00000 -0.00008 0.00014 0.00006 2.82957 D74 -0.31139 0.00000 -0.00006 0.00017 0.00011 -0.31128 D75 -0.32525 0.00000 -0.00006 0.00006 0.00001 -0.32524 D76 2.81704 0.00000 -0.00004 0.00010 0.00006 2.81710 D77 3.12943 0.00000 0.00001 0.00002 0.00003 3.12946 D78 -0.03278 0.00000 0.00000 0.00006 0.00006 -0.03272 D79 -0.01286 0.00000 -0.00001 -0.00001 -0.00002 -0.01288 D80 3.10812 0.00000 -0.00002 0.00003 0.00001 3.10813 D81 -3.13302 0.00000 -0.00001 -0.00009 -0.00010 -3.13312 D82 0.00339 0.00000 -0.00001 -0.00001 -0.00002 0.00337 D83 0.00926 0.00000 0.00001 -0.00005 -0.00005 0.00921 D84 -3.13752 0.00000 0.00001 0.00002 0.00003 -3.13749 D85 0.00728 0.00000 0.00000 0.00006 0.00006 0.00734 D86 3.13871 0.00000 -0.00002 0.00003 0.00001 3.13872 D87 -3.11394 0.00000 0.00001 0.00002 0.00003 -3.11392 D88 0.01748 0.00000 -0.00001 -0.00001 -0.00002 0.01746 D89 3.14011 0.00000 0.00000 0.00002 0.00002 3.14013 D90 0.00201 0.00000 0.00001 -0.00003 -0.00003 0.00198 D91 0.00863 0.00000 0.00001 0.00005 0.00007 0.00870 D92 -3.12947 0.00000 0.00002 0.00000 0.00002 -3.12945 D93 3.13954 0.00000 0.00000 -0.00009 -0.00009 3.13945 D94 0.00020 0.00000 -0.00001 -0.00006 -0.00007 0.00012 D95 -0.00555 0.00000 -0.00001 -0.00003 -0.00004 -0.00559 D96 3.13829 0.00000 -0.00002 -0.00001 -0.00002 3.13827 D97 -0.00015 0.00000 0.00000 0.00007 0.00008 -0.00008 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13654 D99 3.13918 0.00000 0.00001 0.00005 0.00006 3.13924 D100 0.00280 0.00000 0.00001 -0.00003 -0.00002 0.00278 D101 -3.10666 0.00000 0.00003 0.00000 0.00003 -3.10663 D102 0.02490 0.00000 0.00003 0.00003 0.00006 0.02495 D103 0.00068 0.00000 0.00002 0.00004 0.00006 0.00073 D104 3.13223 0.00000 0.00001 0.00007 0.00008 3.13231 D105 -0.02616 0.00000 -0.00003 -0.00007 -0.00010 -0.02626 D106 3.10461 0.00000 -0.00002 -0.00002 -0.00004 3.10457 D107 -3.13260 0.00000 -0.00001 -0.00011 -0.00012 -3.13273 D108 -0.00183 0.00000 0.00000 -0.00006 -0.00006 -0.00189 D109 3.14070 0.00000 -0.00002 0.00001 -0.00001 3.14069 D110 0.00095 0.00000 -0.00001 -0.00001 -0.00002 0.00093 D111 0.00923 0.00000 -0.00002 -0.00001 -0.00003 0.00920 D112 -3.13052 0.00000 -0.00001 -0.00003 -0.00004 -3.13056 D113 -3.14120 0.00000 0.00000 -0.00004 -0.00003 -3.14124 D114 -0.00110 0.00000 0.00001 -0.00003 -0.00002 -0.00111 D115 -0.00146 0.00000 0.00000 -0.00002 -0.00002 -0.00148 D116 3.13865 0.00000 0.00000 -0.00001 0.00000 3.13865 D117 0.00032 0.00000 0.00002 0.00000 0.00002 0.00034 D118 3.14132 0.00000 0.00001 0.00001 0.00001 3.14134 D119 -3.13976 0.00000 0.00001 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00008 0.00008 3.13239 D122 0.00134 0.00000 -0.00001 0.00003 0.00002 0.00136 D123 -0.00870 0.00000 0.00001 0.00008 0.00009 -0.00861 D124 -3.13967 0.00000 0.00000 0.00003 0.00003 -3.13965 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.184306D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925286 6.666783 2 9 0 -2.032095 10.800138 2.837399 3 9 0 2.387541 9.510021 -0.021542 4 8 0 1.075930 8.398673 4.442611 5 7 0 1.120341 11.153815 5.092980 6 7 0 2.125775 10.890944 5.957557 7 7 0 2.739785 12.499638 4.489642 8 7 0 -0.505213 7.357771 6.483457 9 7 0 3.779306 4.284814 11.994637 10 6 0 3.068375 11.722534 5.555599 11 6 0 1.508253 12.107723 4.225949 12 6 0 -0.107222 10.392654 5.135226 13 6 0 -0.066037 9.168000 4.179965 14 6 0 -1.360501 8.308929 4.362915 15 6 0 -1.357675 7.090940 3.428088 16 6 0 -1.491138 7.853105 5.792514 17 6 0 -2.205398 7.240734 8.035382 18 6 0 -0.886424 7.012533 7.763424 19 6 0 2.993028 4.750076 11.280906 20 6 0 0.113042 6.438019 8.683207 21 6 0 -0.104093 6.415653 10.065681 22 6 0 0.834580 5.860776 10.920534 23 6 0 2.016641 5.324541 10.398227 24 6 0 2.249231 5.351425 9.019387 25 6 0 1.301649 5.905045 8.172558 26 6 0 0.048624 9.657472 2.738920 27 6 0 1.174514 9.344500 1.979820 28 6 0 1.292181 9.826323 0.686015 29 6 0 0.322357 10.622789 0.099414 30 6 0 -0.806462 10.941989 0.845732 31 6 0 -0.921965 10.458255 2.137384 32 1 0 4.026194 11.775155 6.052883 33 1 0 0.868720 12.478463 3.437711 34 1 0 0.945649 7.984764 5.312565 35 1 0 -2.220448 8.939519 4.125007 36 1 0 -2.753256 7.027948 8.941046 37 1 0 -1.004745 6.851564 10.484428 38 1 0 0.662195 5.848661 11.990653 39 1 0 3.167416 4.937951 8.618025 40 1 0 1.476196 5.923451 7.103269 41 1 0 1.956007 8.733127 2.410422 42 1 0 0.450883 10.983020 -0.913988 43 1 0 -1.596959 11.561212 0.438745 44 1 0 -0.943559 11.046052 4.882824 45 1 0 -0.223573 10.055582 6.165873 46 1 0 -0.469869 6.482131 3.610128 47 1 0 -2.246610 6.478297 3.596264 48 1 0 -1.352025 7.410996 2.383731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883000 0.000000 3 F 8.726225 5.419513 0.000000 4 O 4.657329 4.243060 4.783730 0.000000 5 N 5.457372 3.892375 5.519619 2.831212 0.000000 6 N 5.954329 5.199184 6.142076 3.099783 1.351848 7 N 7.647091 5.328136 5.423345 4.425894 2.190400 8 N 2.553908 5.241660 7.437420 2.783621 4.357270 9 N 9.351063 12.652147 13.176811 9.014720 10.093866 10 C 7.234617 5.852710 6.038481 4.031952 2.081416 11 C 6.608428 4.021431 5.055926 3.740441 1.346164 12 C 4.090891 3.025093 5.796132 2.419820 1.445013 13 C 4.033541 2.886475 4.877467 1.401762 2.486875 14 C 2.846999 2.997392 5.891850 2.439386 3.844600 15 C 3.720874 3.816007 5.637246 2.943103 5.041764 16 C 1.735419 4.208365 7.182811 2.951224 4.266598 17 C 1.718993 6.302255 9.547710 5.001594 5.918654 18 C 2.540571 6.318562 8.806928 4.098783 5.320582 19 C 8.194564 11.538973 12.278803 7.984347 9.099739 20 C 3.987173 7.602839 9.507008 4.770113 6.011914 21 C 4.706523 8.671156 10.841375 6.078136 6.976903 22 C 6.080511 9.897080 11.638630 6.961513 7.877709 23 C 6.763068 10.175487 11.235097 6.767909 7.932807 24 C 6.292331 9.286291 9.952460 5.622209 7.096393 25 C 4.975358 7.971179 9.017665 4.492398 6.088206 26 C 5.258589 2.375873 3.621108 2.354250 2.988179 27 C 6.427485 3.624453 2.346120 2.640009 3.601155 28 C 7.596567 4.077692 1.341826 4.024544 4.605768 29 C 7.833817 3.615447 2.349014 4.937400 5.084729 30 C 6.909882 2.342870 3.606154 4.790553 4.668678 31 C 5.585875 1.356206 4.063611 3.680697 3.659285 32 H 8.025238 6.927688 6.686902 4.764207 3.122733 33 H 6.785024 3.404685 4.804675 4.206834 2.134929 34 H 4.161136 4.787456 5.732204 0.972170 3.181449 35 H 2.842395 2.270532 6.225183 3.355518 4.123221 36 H 2.456182 7.211380 10.626216 6.064444 6.843621 37 H 4.434254 8.667395 11.355633 6.574672 7.217553 38 H 6.781121 10.749808 12.675773 7.977887 8.713923 39 H 7.115261 9.737340 9.805823 5.812486 7.433265 40 H 4.912378 7.368027 8.028509 3.655959 5.614677 41 H 6.573999 4.512183 2.589254 2.239684 3.708663 42 H 8.868329 4.502392 2.591685 5.980191 6.046570 43 H 7.344714 2.553844 4.505052 5.759942 5.404776 44 H 4.135640 2.330053 6.124413 3.358682 2.077369 45 H 3.526180 3.860551 6.737927 2.720973 2.040422 46 H 4.215375 4.656484 5.524666 2.599164 5.152887 47 H 3.474519 4.393199 6.614773 3.929812 5.952897 48 H 4.613796 3.486344 4.916869 3.333085 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262671 0.000000 8 N 4.436438 6.398758 0.000000 9 N 9.100629 11.175370 7.627140 0.000000 10 C 1.319700 1.359458 5.716871 9.863382 0.000000 11 C 2.204620 1.319015 5.631379 11.256469 2.085742 12 C 2.431214 3.600224 3.344643 9.973080 3.468388 13 C 3.306419 4.366731 2.962412 9.985052 4.271130 14 C 4.622100 5.864337 2.476474 10.042624 5.717529 15 C 5.742184 6.868049 3.183264 10.375388 6.750399 16 C 4.726285 6.417823 1.301848 8.886879 5.984795 17 C 6.033278 8.042585 2.304950 7.760789 7.351771 18 C 5.232262 7.346792 1.379429 6.863866 6.534450 19 C 8.173152 10.307332 6.484849 1.159360 9.022194 20 C 5.595427 7.824896 2.463145 5.389188 6.814839 21 C 6.471261 8.728959 3.725696 4.831370 7.652998 22 C 7.183378 9.437196 4.870697 3.508384 8.254246 23 C 7.121538 9.322893 5.081259 2.595485 8.092683 24 C 6.330585 8.476803 4.247743 3.511538 7.297935 25 C 5.517663 7.689003 2.868488 4.834483 6.619137 26 C 4.024380 4.287805 4.429099 11.333655 4.617040 27 C 4.372502 4.324832 5.201089 11.518764 4.693394 28 C 5.442192 4.869265 6.552458 12.836629 5.519359 29 C 6.135313 5.351693 7.218118 13.914623 6.206449 30 C 5.893333 5.317914 6.687400 13.771178 6.148696 31 C 4.906084 4.807158 5.354908 12.545069 5.404203 32 H 2.098216 2.150220 6.342896 9.564027 1.080499 33 H 3.232651 2.146599 6.114389 12.199524 3.145689 34 H 3.202279 4.927495 1.967005 8.146737 4.305340 35 H 5.104503 6.116479 3.317567 10.935923 6.145195 36 H 6.901369 8.940240 3.346973 7.715152 8.209250 37 H 6.827101 9.047635 4.063686 5.635253 8.038036 38 H 7.997808 10.238020 5.828332 3.487408 9.038917 39 H 6.603123 8.625864 4.888774 3.493208 7.444383 40 H 5.139124 7.188459 2.523375 5.649330 6.209644 41 H 4.155377 4.373107 4.953667 10.722363 4.479515 42 H 7.073321 6.061222 8.293295 14.919013 7.018098 43 H 6.690688 6.008141 7.443076 14.676131 6.926295 44 H 3.255752 3.979262 4.044453 10.890256 4.123817 45 H 2.502132 4.191020 2.731001 9.126844 3.740065 46 H 5.628980 6.876467 3.004000 9.653169 6.615576 47 H 6.645668 7.868850 3.484512 10.566727 7.719461 48 H 6.080901 6.860907 4.186607 11.334596 6.941905 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335037 1.553704 0.000000 14 C 4.762284 2.551290 1.564325 0.000000 15 C 5.832516 3.921641 2.558873 1.535385 0.000000 16 C 5.436198 2.965899 2.521939 1.506186 2.487814 17 C 7.210448 4.769470 4.812012 3.916875 4.687028 18 C 6.648997 4.351987 4.261485 3.669994 4.361578 19 C 10.301064 8.900540 8.905015 8.915001 9.277661 20 C 7.345700 5.317501 5.269161 4.933210 5.495962 21 C 8.312748 6.334503 6.497578 6.138778 6.788602 22 C 9.181266 7.409095 7.562018 7.335817 7.902913 23 C 9.185153 7.608925 7.601086 7.532374 7.942859 24 C 8.317070 6.786278 6.583823 6.592400 6.877377 25 C 7.354700 5.599012 5.334627 5.232503 5.566718 26 C 3.216442 2.511387 1.526217 2.538023 3.006613 27 C 3.576573 3.563434 2.531947 3.630131 3.686190 28 C 4.216942 4.698355 3.806025 4.781087 4.692869 29 C 4.543090 5.059338 4.349500 5.134530 5.135809 30 C 4.259426 4.380693 3.848685 4.428379 4.669366 31 C 3.603999 3.107277 2.563105 3.124885 3.632433 32 H 3.128628 4.454047 5.201099 6.624742 7.603780 33 H 1.080634 2.860878 3.519073 4.817722 5.829438 34 H 4.300703 2.633993 1.925186 2.515005 3.107327 35 H 4.893967 2.756423 2.167190 1.092590 2.155765 36 H 8.136136 5.727740 5.871019 4.953783 5.687207 37 H 8.550493 6.477563 6.781836 6.302650 7.069214 38 H 10.009111 8.260554 8.517933 8.265992 8.884855 39 H 8.570226 7.253063 6.931444 7.069052 7.214379 40 H 6.820939 5.133632 4.631553 4.609436 4.785479 41 H 3.858046 3.799408 2.721958 3.871872 3.835741 42 H 5.366744 6.103524 5.432298 6.186887 6.105145 43 H 4.927874 5.063771 4.697650 5.102192 5.383007 44 H 2.751366 1.090915 2.188867 2.817089 4.234462 45 H 3.312674 1.090591 2.180929 2.755732 4.191749 46 H 5.994955 4.213030 2.775191 2.167280 1.091781 47 H 6.796023 4.718853 3.511426 2.173512 1.092620 48 H 5.799500 4.243883 2.822638 2.173367 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432205 0.000000 18 C 2.226371 1.365916 0.000000 19 C 7.736858 6.615167 5.704519 0.000000 20 C 3.596105 2.537557 1.474789 4.229835 0.000000 21 C 4.717003 3.036174 2.503736 3.720629 1.399600 22 C 5.972850 4.412466 3.775678 2.454061 2.420632 23 C 6.317495 5.203888 4.268407 1.436127 2.793710 24 C 5.537281 4.937760 3.764181 2.455467 2.420126 25 C 4.154420 3.755297 2.486280 3.722437 1.399146 26 C 3.866658 6.242895 5.754620 10.281904 6.760442 27 C 4.885345 7.247032 6.567771 10.532138 7.383073 28 C 6.141399 8.539995 7.921707 11.870672 8.765047 29 C 6.585689 8.989295 8.557578 12.909182 9.551838 30 C 5.872022 8.206545 7.956223 12.714903 9.086103 31 C 4.524460 6.840031 6.597468 11.467975 7.751215 32 H 6.774307 7.957639 7.052825 8.817675 7.121544 33 H 5.701576 7.617256 7.188095 11.214114 8.035748 34 H 2.487091 4.230415 3.210675 7.090561 3.800906 35 H 2.119615 4.263464 4.327929 9.794827 5.699111 36 H 3.491000 1.079655 2.207282 6.609344 2.937714 37 H 4.822211 2.755149 2.728328 4.586155 2.159829 38 H 6.860873 5.079875 4.649977 2.672716 3.404131 39 H 6.179301 5.874471 4.633342 2.675190 3.403477 40 H 3.774482 4.019727 2.684005 4.596764 2.149227 41 H 4.908746 7.154348 6.300356 9.778833 6.929060 42 H 7.651469 10.057423 9.635903 13.929376 10.624374 43 H 6.513378 8.760458 8.651373 13.601912 9.856083 44 H 3.364861 5.100128 4.956853 9.801606 6.065747 45 H 2.568467 3.917405 3.500241 8.041049 4.420073 46 H 2.772250 4.813565 4.207697 8.592584 5.106649 47 H 2.698953 4.504307 4.415964 9.460142 5.607725 48 H 3.440147 5.718250 5.414485 10.252789 6.540375 21 22 23 24 25 21 C 0.000000 22 C 1.385558 0.000000 23 C 2.408034 1.399150 0.000000 24 C 2.786655 2.423847 1.398578 0.000000 25 C 2.412622 2.787738 2.408693 1.386192 0.000000 26 C 8.013372 9.053808 9.017337 7.926473 6.721250 27 C 8.694489 9.601472 9.366901 8.164262 7.084915 28 C 10.077717 10.985460 10.729303 9.507142 8.451321 29 C 10.826279 11.833671 11.705023 10.538787 9.401690 30 C 10.295072 11.402342 11.435725 10.363412 9.137687 31 C 8.936970 10.068068 10.160313 9.137733 7.880324 32 H 7.866771 8.298211 8.033103 7.295345 6.809873 33 H 9.035154 9.989374 10.047144 9.157270 8.112708 34 H 5.114311 5.997748 5.838473 4.730151 3.554086 35 H 6.792677 8.061702 8.388938 7.537069 6.164079 36 H 2.942410 4.260661 5.270379 5.276528 4.277119 37 H 1.084685 2.134237 3.386445 3.871062 3.400014 38 H 2.148068 1.083983 2.155238 3.405048 3.871683 39 H 3.870670 3.405184 2.154728 1.084027 2.148208 40 H 3.393444 3.871319 3.392274 2.143900 1.083598 41 H 8.259400 9.051519 8.684881 7.429691 6.452010 42 H 11.904704 12.901183 12.745046 11.559449 10.443895 43 H 11.017410 12.176833 12.294123 11.268632 10.010296 44 H 7.000522 8.154926 8.480457 7.728767 6.503327 45 H 5.335903 6.428288 6.731577 6.032114 4.855929 46 H 6.466249 7.451826 7.321273 6.158903 4.928191 47 H 6.815252 7.969944 8.110066 7.133912 5.819040 48 H 7.846043 8.947705 8.940545 7.825778 6.543729 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406109 1.385615 0.000000 29 C 2.823784 2.428192 1.385286 0.000000 30 C 2.442400 2.786107 2.382125 1.390363 0.000000 31 C 1.394683 2.379180 2.721809 2.393476 1.384090 32 H 5.593567 5.534438 6.330565 7.105642 7.152842 33 H 3.019745 3.469968 3.845127 3.858273 3.447513 34 H 3.197852 3.606723 4.991632 5.875765 5.636282 35 H 2.754158 4.036287 4.995163 5.050214 4.094251 36 H 7.295978 8.321807 9.609474 10.027798 9.200209 37 H 8.305155 9.126459 10.494472 11.127976 10.472600 38 H 10.023875 10.616033 12.000563 12.818321 12.341322 39 H 8.158714 8.213106 9.504182 10.629133 10.594750 40 H 5.918481 6.168008 7.513149 8.512878 8.339846 41 H 2.144862 1.081632 2.146933 3.402998 3.867630 42 H 3.906741 3.403309 2.146099 1.083176 2.163149 43 H 3.409249 3.869081 3.379070 2.163229 1.083495 44 H 2.740239 3.976047 4.909122 4.966156 4.040760 45 H 3.460721 4.470271 5.690247 6.117327 5.424886 46 H 3.333261 3.681719 4.779003 5.486144 5.257900 47 H 4.013763 4.746799 5.674668 6.000363 5.437278 48 H 2.671074 3.207021 3.963315 4.282204 3.889858 31 32 33 34 35 31 C 0.000000 32 H 6.445901 0.000000 33 H 2.996439 4.159737 0.000000 34 H 4.437107 4.940131 4.869736 0.000000 35 H 2.818380 7.125874 4.747575 3.513691 0.000000 36 H 7.836482 8.765752 8.550645 5.269087 5.208859 37 H 9.093306 8.318095 9.210217 5.642370 6.802920 38 H 10.992945 9.038636 10.823574 7.017132 8.929245 39 H 9.444337 7.352879 9.432867 5.014517 8.076437 40 H 7.139722 6.469022 7.534821 2.781566 5.624223 41 H 3.366502 5.177561 4.032996 3.162800 4.519422 42 H 3.386880 7.870681 4.620414 6.928513 6.058332 43 H 2.134832 7.948848 3.989327 6.558198 4.566239 44 H 2.807742 5.157429 2.724795 3.622882 2.577249 45 H 4.108360 4.585872 3.808717 2.526559 3.065655 46 H 4.264144 7.361911 6.146344 2.675797 3.060782 47 H 4.441067 8.569700 6.762575 3.925004 2.517512 48 H 3.087301 7.837972 5.632212 3.766508 2.474386 36 37 38 39 40 36 H 0.000000 37 H 2.338895 0.000000 38 H 4.728227 2.460329 0.000000 39 H 6.287034 4.955028 4.298854 0.000000 40 H 4.741899 4.295195 4.955272 2.475060 0.000000 41 H 8.230057 8.803175 10.088356 7.375989 5.490656 42 H 11.091925 12.211129 13.890143 11.609552 9.535560 43 H 9.704464 11.110682 13.083715 11.552813 9.254432 44 H 5.990770 6.998246 8.950562 8.255952 6.084952 45 H 4.823634 5.433772 7.239533 6.610749 4.565351 46 H 5.824986 6.904967 8.480333 6.379135 4.037490 47 H 5.396805 7.009163 8.906367 7.543370 5.144534 48 H 6.716290 8.127413 9.939362 8.087504 5.699619 41 42 43 44 45 41 H 0.000000 42 H 4.287088 0.000000 43 H 4.950671 2.521478 0.000000 44 H 4.457564 5.962506 4.521301 0.000000 45 H 4.539038 7.172131 6.078907 1.773591 0.000000 46 H 3.520106 6.447745 6.093034 4.761672 4.400232 47 H 4.914516 6.921804 6.018969 4.921135 4.846910 48 H 3.562557 5.185054 4.589908 4.430118 4.750983 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773425 1.772130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329296 0.0729435 0.0654505 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982547183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5558047038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000030 -0.000007 0.000032 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3431 1991. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 2960 2784. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000001799 -0.000004927 -0.000002571 2 9 0.000005133 0.000004065 -0.000000086 3 9 0.000003555 0.000000677 -0.000002049 4 8 0.000004252 -0.000000513 -0.000008630 5 7 -0.000005167 0.000000510 -0.000008953 6 7 0.000006401 0.000001099 0.000004145 7 7 -0.000006561 -0.000007095 0.000008382 8 7 0.000008970 0.000002577 0.000006559 9 7 0.000001666 -0.000002053 0.000001038 10 6 0.000012095 0.000000863 -0.000002384 11 6 0.000002306 0.000005260 -0.000002630 12 6 -0.000008590 -0.000004493 0.000001666 13 6 -0.000003518 0.000005163 0.000001015 14 6 0.000003010 0.000004458 0.000003179 15 6 0.000002574 -0.000000083 0.000002456 16 6 -0.000004258 -0.000001539 0.000004638 17 6 0.000000417 0.000008882 -0.000000813 18 6 0.000001733 -0.000011926 -0.000010687 19 6 -0.000001463 0.000000338 -0.000007111 20 6 0.000000870 0.000001278 -0.000008922 21 6 -0.000005155 -0.000002159 0.000000299 22 6 0.000002214 0.000000711 0.000003854 23 6 -0.000000649 -0.000004748 0.000003143 24 6 -0.000001033 -0.000004257 -0.000004370 25 6 0.000004663 0.000004811 -0.000000544 26 6 0.000000186 -0.000002959 -0.000000313 27 6 0.000001040 0.000001651 -0.000000352 28 6 -0.000003727 -0.000000729 0.000003613 29 6 -0.000000680 0.000003299 -0.000000034 30 6 -0.000000506 0.000000388 0.000004693 31 6 -0.000005544 0.000001467 -0.000001924 32 1 -0.000003431 0.000000495 0.000000096 33 1 0.000001079 -0.000002152 0.000002831 34 1 -0.000006395 0.000001867 0.000002117 35 1 0.000001541 -0.000000294 0.000000907 36 1 -0.000001263 0.000000851 0.000002289 37 1 -0.000000019 0.000000106 0.000000194 38 1 0.000000090 -0.000001819 -0.000001973 39 1 -0.000004209 -0.000000030 0.000000130 40 1 -0.000001481 -0.000001815 0.000003145 41 1 0.000001894 0.000000722 0.000001629 42 1 -0.000000389 0.000001242 0.000000986 43 1 0.000001176 -0.000000569 0.000000914 44 1 0.000003416 0.000000737 -0.000001796 45 1 -0.000000394 0.000000056 0.000004526 46 1 -0.000001728 0.000000496 -0.000001910 47 1 -0.000001861 -0.000000879 -0.000000553 48 1 -0.000000462 0.000000972 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012095 RMS 0.000003743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012244 RMS 0.000002243 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= 3.41D-09 DEPred=-1.18D-09 R=-2.88D+00 Trust test=-2.88D+00 RLast= 8.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00157 0.00256 0.00276 0.00386 Eigenvalues --- 0.00510 0.00658 0.00759 0.01002 0.01116 Eigenvalues --- 0.01291 0.01381 0.01469 0.01618 0.01807 Eigenvalues --- 0.01865 0.01910 0.01957 0.02017 0.02072 Eigenvalues --- 0.02124 0.02153 0.02168 0.02190 0.02245 Eigenvalues --- 0.02263 0.02316 0.02421 0.02509 0.02579 Eigenvalues --- 0.02763 0.03160 0.03302 0.03585 0.04415 Eigenvalues --- 0.04448 0.04603 0.04814 0.04943 0.05351 Eigenvalues --- 0.05376 0.05542 0.05709 0.06126 0.06665 Eigenvalues --- 0.07401 0.07699 0.08169 0.08377 0.10021 Eigenvalues --- 0.10922 0.11612 0.12286 0.12736 0.13130 Eigenvalues --- 0.13786 0.14203 0.14556 0.14950 0.15083 Eigenvalues --- 0.15302 0.15513 0.15654 0.15785 0.15854 Eigenvalues --- 0.15959 0.16478 0.16883 0.17747 0.18734 Eigenvalues --- 0.19122 0.19961 0.20464 0.21311 0.21895 Eigenvalues --- 0.21987 0.22268 0.22345 0.22940 0.23429 Eigenvalues --- 0.23561 0.24238 0.24531 0.25490 0.25653 Eigenvalues --- 0.26575 0.26697 0.27328 0.27780 0.28969 Eigenvalues --- 0.29992 0.30530 0.31603 0.31933 0.32789 Eigenvalues --- 0.33188 0.33510 0.34324 0.34344 0.34596 Eigenvalues --- 0.34718 0.35122 0.35408 0.35480 0.35522 Eigenvalues --- 0.35670 0.35830 0.36185 0.36431 0.36522 Eigenvalues --- 0.36949 0.37078 0.37817 0.38316 0.39302 Eigenvalues --- 0.39724 0.40554 0.41375 0.42140 0.42743 Eigenvalues --- 0.43270 0.44741 0.45003 0.46297 0.46772 Eigenvalues --- 0.47375 0.47657 0.48099 0.48790 0.49500 Eigenvalues --- 0.50226 0.51503 0.53197 0.54372 0.57194 Eigenvalues --- 0.59386 0.62619 1.24731 Eigenvalue 1 is 2.00D-07 Eigenvector: D63 D67 D65 D17 D18 1 -0.29869 -0.26404 -0.25915 -0.24480 -0.24271 D19 D64 D68 D66 D14 1 -0.24079 -0.22184 -0.18719 -0.18230 -0.17448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 211 210 209 208 207 RFO step: Lambda=-2.69385138D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.01358 0.05676 0.95583 0.15161 -0.17778 Iteration 1 RMS(Cart)= 0.00006725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27947 0.00000 -0.00001 0.00000 -0.00002 3.27945 R2 3.24843 0.00000 -0.00001 0.00000 -0.00001 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53568 0.00000 0.00001 0.00000 0.00001 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00001 0.00000 0.00001 1.83714 R7 2.55462 0.00001 0.00002 0.00000 0.00002 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73068 0.00000 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49258 0.00000 -0.00001 0.00000 -0.00001 2.49257 R13 2.46014 0.00000 0.00001 0.00000 0.00000 2.46014 R14 2.60674 -0.00001 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R17 2.04210 0.00000 -0.00001 0.00000 -0.00001 2.04210 R18 2.93608 0.00000 -0.00001 0.00001 -0.00001 2.93607 R19 2.06153 0.00000 -0.00001 0.00000 0.00000 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95615 0.00000 -0.00002 0.00000 -0.00002 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90146 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 -0.00001 2.84627 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06475 0.00000 0.00001 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00001 0.00000 0.00001 2.58121 R30 2.04025 0.00000 0.00001 0.00000 0.00000 2.04026 R31 2.78695 -0.00001 -0.00001 0.00000 -0.00001 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64486 0.00000 0.00001 0.00000 0.00001 2.64487 R34 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64399 R35 2.61832 0.00000 0.00001 0.00000 0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 -0.00001 2.61951 R41 2.04851 0.00000 -0.00001 0.00000 -0.00001 2.04851 R42 2.04770 0.00000 -0.00001 0.00000 -0.00001 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 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-0.00009 3.13231 D122 0.00136 0.00000 -0.00003 0.00000 -0.00003 0.00133 D123 -0.00861 0.00000 -0.00008 0.00000 -0.00008 -0.00869 D124 -3.13965 0.00000 -0.00003 0.00001 -0.00002 -3.13967 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000370 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-4.660915D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988538 7.925091 6.666721 2 9 0 -2.032069 10.800202 2.837419 3 9 0 2.387595 9.510106 -0.021489 4 8 0 1.075903 8.398662 4.442600 5 7 0 1.120373 11.153792 5.092938 6 7 0 2.125861 10.890863 5.957450 7 7 0 2.739772 12.499667 4.489631 8 7 0 -0.505172 7.357819 6.483482 9 7 0 3.779341 4.284910 11.994676 10 6 0 3.068439 11.722485 5.555499 11 6 0 1.508234 12.107775 4.225967 12 6 0 -0.107223 10.392671 5.135221 13 6 0 -0.066055 9.168013 4.179969 14 6 0 -1.360506 8.308943 4.362937 15 6 0 -1.357701 7.090966 3.428089 16 6 0 -1.491127 7.853079 5.792522 17 6 0 -2.205400 7.240637 8.035350 18 6 0 -0.886411 7.012485 7.763405 19 6 0 2.993033 4.750101 11.280928 20 6 0 0.113052 6.438013 8.683207 21 6 0 -0.104098 6.415670 10.065682 22 6 0 0.834572 5.860810 10.920557 23 6 0 2.016613 5.324515 10.398260 24 6 0 2.249196 5.351357 9.019417 25 6 0 1.301654 5.905019 8.172579 26 6 0 0.048614 9.657474 2.738925 27 6 0 1.174533 9.344535 1.979852 28 6 0 1.292198 9.826348 0.686046 29 6 0 0.322356 10.622778 0.099423 30 6 0 -0.806476 10.941963 0.845726 31 6 0 -0.921978 10.458252 2.137383 32 1 0 4.026272 11.775094 6.052748 33 1 0 0.868659 12.478551 3.437784 34 1 0 0.945596 7.984803 5.312578 35 1 0 -2.220459 8.939533 4.125058 36 1 0 -2.753265 7.027818 8.941005 37 1 0 -1.004736 6.851618 10.484419 38 1 0 0.662189 5.848732 11.990676 39 1 0 3.167356 4.937834 8.618062 40 1 0 1.476197 5.923378 7.103293 41 1 0 1.956051 8.733212 2.410486 42 1 0 0.450881 10.983003 -0.913980 43 1 0 -1.596977 11.561164 0.438721 44 1 0 -0.943508 11.046109 4.882761 45 1 0 -0.223605 10.055650 6.165886 46 1 0 -0.469859 6.482185 3.610043 47 1 0 -2.246601 6.478281 3.596309 48 1 0 -1.352139 7.411042 2.383737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883099 0.000000 3 F 8.726238 5.419514 0.000000 4 O 4.657324 4.243051 4.783716 0.000000 5 N 5.457514 3.892336 5.519504 2.831194 0.000000 6 N 5.954489 5.199152 6.141881 3.099717 1.351857 7 N 7.647222 5.328081 5.423256 4.425937 2.190391 8 N 2.553915 5.241678 7.437412 2.783586 4.357227 9 N 9.351053 12.652148 13.176792 9.014732 10.093841 10 C 7.234776 5.852669 6.038292 4.031941 2.081426 11 C 6.608562 4.021387 5.055892 3.740503 1.346165 12 C 4.091017 3.025063 5.796093 2.419831 1.445021 13 C 4.033571 2.886467 4.877466 1.401764 2.486854 14 C 2.846973 2.997428 5.891880 2.439361 3.844584 15 C 3.720771 3.816032 5.637293 2.943081 5.041739 16 C 1.735410 4.208418 7.182823 2.951202 4.266621 17 C 1.718990 6.302304 9.547709 5.001582 5.918728 18 C 2.540571 6.318597 8.806919 4.098770 5.320621 19 C 8.194551 11.538987 12.278797 7.984368 9.099744 20 C 3.987163 7.602859 9.506999 4.770112 6.011929 21 C 4.706514 8.671157 10.841360 6.078134 6.976912 22 C 6.080505 9.897087 11.638626 6.961527 7.877721 23 C 6.763055 10.175524 11.235122 6.767954 7.932853 24 C 6.292307 9.286347 9.952504 5.622272 7.096459 25 C 4.975343 7.971226 9.017686 4.492434 6.088240 26 C 5.258614 2.375872 3.621110 2.354238 2.988145 27 C 6.427497 3.624456 2.346124 2.639987 3.601063 28 C 7.596575 4.077689 1.341830 4.024521 4.605685 29 C 7.833833 3.615442 2.349015 4.937379 5.084683 30 C 6.909913 2.342865 3.606156 4.790535 4.668665 31 C 5.585918 1.356202 4.063617 3.680688 3.659274 32 H 8.025400 6.927643 6.686687 4.764194 3.122739 33 H 6.785131 3.404631 4.804727 4.206911 2.134919 34 H 4.161091 4.787418 5.732206 0.972174 3.181396 35 H 2.842374 2.270593 6.225236 3.355499 4.123214 36 H 2.456180 7.211433 10.626218 6.064437 6.843710 37 H 4.434256 8.667371 11.355597 6.574647 7.217538 38 H 6.781118 10.749799 12.675756 7.977892 8.713918 39 H 7.115227 9.737412 9.805893 5.812572 7.433355 40 H 4.912362 7.368108 8.028561 3.656030 5.614746 41 H 6.574006 4.512185 2.589266 2.239658 3.708519 42 H 8.868341 4.502383 2.591684 5.980169 6.046525 43 H 7.344757 2.553844 4.505047 5.759926 5.404783 44 H 4.135870 2.329991 6.124315 3.358681 2.077348 45 H 3.526325 3.860516 6.737922 2.721038 2.040444 46 H 4.215329 4.656471 5.524615 2.599117 5.152837 47 H 3.474358 4.393284 6.614847 3.929771 5.952883 48 H 4.613675 3.486336 4.916990 3.333121 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436377 6.398727 0.000000 9 N 9.100588 11.175358 7.627128 0.000000 10 C 1.319702 1.359451 5.716831 9.863361 0.000000 11 C 2.204625 1.319009 5.631364 11.256464 2.085748 12 C 2.431238 3.600222 3.344622 9.973075 3.468410 13 C 3.306379 4.366747 2.962397 9.985059 4.271119 14 C 4.622070 5.864341 2.476478 10.042624 5.717519 15 C 5.742132 6.868057 3.183307 10.375430 6.750374 16 C 4.726302 6.417851 1.301851 8.886865 5.984824 17 C 6.033377 8.042652 2.304952 7.760779 7.351870 18 C 5.232311 7.346835 1.379421 6.863859 6.534508 19 C 8.173150 10.307359 6.484838 1.159361 9.022215 20 C 5.595447 7.824921 2.463135 5.389189 6.814874 21 C 6.471293 8.728972 3.725676 4.831382 7.653040 22 C 7.183404 9.437214 4.870686 3.508398 8.254286 23 C 7.121584 9.322964 5.081261 2.595483 8.092755 24 C 6.330638 8.476908 4.247752 3.511526 7.298024 25 C 5.517676 7.689062 2.868500 4.834472 6.619180 26 C 4.024314 4.287816 4.429085 11.333653 4.617001 27 C 4.372349 4.324792 5.201070 11.518747 4.693269 28 C 5.442048 4.869226 6.552438 12.836609 5.519233 29 C 6.135224 5.351686 7.218100 13.914609 6.206375 30 C 5.893295 5.317928 6.687388 13.771171 6.148670 31 C 4.906056 4.807168 5.354903 12.545070 5.404187 32 H 2.098215 2.150214 6.342857 9.564012 1.080494 33 H 3.232650 2.146600 6.114375 12.199517 3.145693 34 H 3.202197 4.927505 1.966940 8.146763 4.305315 35 H 5.104492 6.116483 3.317558 10.935904 6.145195 36 H 6.901492 8.940321 3.346976 7.715140 8.209372 37 H 6.827121 9.047612 4.063656 5.635269 8.038056 38 H 7.997827 10.238015 5.828315 3.487434 9.038944 39 H 6.603190 8.626012 4.888785 3.493187 7.444499 40 H 5.139156 7.188562 2.523412 5.649308 6.209714 41 H 4.155146 4.373013 4.953647 10.722335 4.479315 42 H 7.073231 6.061214 8.293277 14.918998 7.018020 43 H 6.690680 6.008166 7.443070 14.676129 6.926294 44 H 3.255777 3.979188 4.044494 10.890291 4.123807 45 H 2.502203 4.191021 2.731015 9.126873 3.740116 46 H 5.628900 6.876445 3.004102 9.653278 6.615519 47 H 6.645622 7.868865 3.484527 10.566712 7.719440 48 H 6.080876 6.860950 4.186656 11.334678 6.941911 11 12 13 14 15 11 C 0.000000 12 C 2.525476 0.000000 13 C 3.335072 1.553701 0.000000 14 C 4.762305 2.551286 1.564315 0.000000 15 C 5.832544 3.921639 2.558866 1.535389 0.000000 16 C 5.436239 2.965933 2.521945 1.506183 2.487803 17 C 7.210514 4.769530 4.812020 3.916854 4.686988 18 C 6.649044 4.352028 4.261490 3.669980 4.361564 19 C 10.301092 8.900556 8.905032 8.915002 9.277695 20 C 7.345728 5.317522 5.269167 4.933202 5.495973 21 C 8.312758 6.334508 6.497573 6.138757 6.788607 22 C 9.181281 7.409106 7.562026 7.335809 7.902938 23 C 9.185220 7.608972 7.601126 7.532388 7.942898 24 C 8.317174 6.786349 6.583882 6.592425 6.877419 25 C 7.354767 5.599061 5.334668 5.232524 5.566760 26 C 3.216482 2.511381 1.526214 2.538025 3.006598 27 C 3.576575 3.563403 2.531943 3.630147 3.686213 28 C 4.216945 4.698325 3.806016 4.781097 4.692875 29 C 4.543115 5.059323 4.349490 5.134531 5.135786 30 C 4.259463 4.380690 3.848675 4.428376 4.669328 31 C 3.604031 3.107276 2.563100 3.124888 3.632408 32 H 3.128629 4.454068 5.201087 6.624729 7.603752 33 H 1.080630 2.860862 3.519118 4.817750 5.829481 34 H 4.300719 2.633953 1.925156 2.514953 3.107317 35 H 4.893985 2.756411 2.167181 1.092589 2.155764 36 H 8.136211 5.727807 5.871031 4.953763 5.687164 37 H 8.550463 6.477538 6.781806 6.302611 7.069205 38 H 10.009102 8.260546 8.517928 8.265974 8.884874 39 H 8.570370 7.253157 6.931524 7.069087 7.214425 40 H 6.821056 5.133722 4.631632 4.609485 4.785537 41 H 3.858003 3.799353 2.721954 3.871901 3.835810 42 H 5.366765 6.103508 5.432286 6.186887 6.105120 43 H 4.927915 5.063779 4.697641 5.102189 5.382959 44 H 2.751282 1.090913 2.188855 2.817123 4.234476 45 H 3.312668 1.090595 2.180960 2.755749 4.191785 46 H 5.994954 4.213024 2.775165 2.167290 1.091780 47 H 6.796062 4.718860 3.511424 2.173524 1.092623 48 H 5.799556 4.243889 2.822660 2.173368 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226356 1.365920 0.000000 19 C 7.736845 6.615153 5.704511 0.000000 20 C 3.596089 2.537546 1.474781 4.229835 0.000000 21 C 4.716979 3.036163 2.503733 3.720641 1.399604 22 C 5.972835 4.412456 3.775678 2.454078 2.420639 23 C 6.317491 5.203869 4.268402 1.436124 2.793713 24 C 5.537281 4.937731 3.764166 2.455451 2.420118 25 C 4.154423 3.755280 2.486268 3.722424 1.399142 26 C 3.866665 6.242900 5.754619 10.281913 6.760441 27 C 4.885349 7.247026 6.567758 10.532132 7.383060 28 C 6.141400 8.539987 7.921691 11.870664 8.765032 29 C 6.585691 8.989292 8.557567 12.909180 9.551827 30 C 5.872031 8.206552 7.956222 12.714908 9.086099 31 C 4.524478 6.840047 6.597477 11.467987 7.751220 32 H 6.774334 7.957747 7.052889 8.817708 7.121589 33 H 5.701611 7.617296 7.188126 11.214135 8.035763 34 H 2.487029 4.230372 3.210640 7.090593 3.800898 35 H 2.119609 4.263433 4.327906 9.794811 5.699087 36 H 3.490988 1.079657 2.207288 6.609326 2.937704 37 H 4.822177 2.755152 2.728331 4.586171 2.159834 38 H 6.860851 5.079868 4.649978 2.672746 3.404138 39 H 6.179303 5.874433 4.633319 2.675162 3.403462 40 H 3.774503 4.019708 2.683993 4.596739 2.149218 41 H 4.908751 7.154338 6.300336 9.778816 6.929041 42 H 7.651470 10.057418 9.635891 13.929372 10.624361 43 H 6.513393 8.760474 8.651381 13.601921 9.856085 44 H 3.364966 5.100275 4.956965 9.801665 6.065827 45 H 2.568527 3.917487 3.500319 8.041099 4.420129 46 H 2.772283 4.813595 4.207749 8.592684 5.106733 47 H 2.698919 4.504217 4.415901 9.460114 5.607683 48 H 3.440135 5.718201 5.414479 10.252860 6.540404 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786651 2.423847 1.398579 0.000000 25 C 2.412621 2.787742 2.408695 1.386187 0.000000 26 C 8.013362 9.053811 9.017370 7.926524 6.721281 27 C 8.694469 9.601464 9.366923 8.164303 7.084934 28 C 10.077695 10.985451 10.729323 9.507179 8.451336 29 C 10.826261 11.833666 11.705048 10.538827 9.401708 30 C 10.295059 11.402341 11.435753 10.363456 9.137712 31 C 8.936964 10.068073 10.160348 9.137785 7.880359 32 H 7.866830 8.298268 8.033192 7.295445 6.809919 33 H 9.035143 9.989371 10.047201 9.157368 8.112772 34 H 5.114297 5.997758 5.838525 4.730229 3.554136 35 H 6.792634 8.061672 8.388933 7.537079 6.164087 36 H 2.942399 4.260647 5.270348 5.276484 4.277093 37 H 1.084685 2.134238 3.386446 3.871058 3.400013 38 H 2.148072 1.083982 2.155239 3.405048 3.871686 39 H 3.870661 3.405180 2.154725 1.084023 2.148197 40 H 3.393439 3.871318 3.392270 2.143891 1.083593 41 H 8.259372 9.051503 8.684896 7.429727 6.452024 42 H 11.904685 12.901176 12.745069 11.559487 10.443911 43 H 11.017403 12.176837 12.294155 11.268678 10.010324 44 H 7.000589 8.154991 8.480548 7.728873 6.503419 45 H 5.335930 6.428322 6.731657 6.032227 4.856023 46 H 6.466334 7.451930 7.321382 6.159006 4.928297 47 H 6.815206 7.969913 8.110038 7.133880 5.819019 48 H 7.846059 8.947749 8.940619 7.825865 6.543806 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442395 2.786110 2.382126 1.390363 0.000000 31 C 1.394685 2.379189 2.721811 2.393474 1.384086 32 H 5.593522 5.534303 6.330423 7.105554 7.152806 33 H 3.019826 3.470040 3.845208 3.858367 3.447600 34 H 3.197826 3.606709 4.991615 5.875741 5.636250 35 H 2.754178 4.036323 4.995198 5.050243 4.094275 36 H 7.295986 8.321805 9.609469 10.027800 9.200221 37 H 8.305121 9.126418 10.494429 11.127936 10.472565 38 H 10.023865 10.616013 12.000541 12.818303 12.341308 39 H 8.158787 8.213171 9.504244 10.629196 10.594815 40 H 5.918545 6.168060 7.513194 8.512925 8.339900 41 H 2.144866 1.081634 2.146938 3.403003 3.867636 42 H 3.906733 3.403309 2.146101 1.083175 2.163145 43 H 3.409244 3.869082 3.379067 2.163223 1.083493 44 H 2.740191 3.975970 4.909035 4.966080 4.040703 45 H 3.460738 4.470275 5.690245 6.117326 5.424886 46 H 3.333185 3.681656 4.778915 5.486033 5.257792 47 H 4.013775 4.746841 5.674706 6.000384 5.437290 48 H 2.671091 3.207115 3.963380 4.282204 3.889811 31 32 33 34 35 31 C 0.000000 32 H 6.445877 0.000000 33 H 2.996504 4.159736 0.000000 34 H 4.437076 4.940113 4.869758 0.000000 35 H 2.818406 7.125871 4.747593 3.513633 0.000000 36 H 7.836503 8.765887 8.550688 5.269049 5.208828 37 H 9.093276 8.318134 9.210160 5.642326 6.802855 38 H 10.992936 9.038684 10.823543 7.017129 8.929202 39 H 9.444409 7.353005 9.433011 5.014625 8.076461 40 H 7.139789 6.469088 7.534942 2.781667 5.624263 41 H 3.366511 5.177347 4.033029 3.162795 4.519464 42 H 3.386875 7.870586 4.620504 6.928490 6.058361 43 H 2.134828 7.948836 3.989403 6.558164 4.566263 44 H 2.807694 5.157422 2.724665 3.622852 2.577281 45 H 4.108364 4.585929 3.808678 2.526573 3.065635 46 H 4.264064 7.361853 6.146357 2.675817 3.060784 47 H 4.441088 8.569670 6.762634 3.924960 2.517543 48 H 3.087267 7.837977 5.632283 3.766550 2.474361 36 37 38 39 40 36 H 0.000000 37 H 2.338915 0.000000 38 H 4.728219 2.460331 0.000000 39 H 6.286977 4.955019 4.298852 0.000000 40 H 4.741869 4.295191 4.955269 2.475044 0.000000 41 H 8.230049 8.803127 10.088326 7.376052 5.490707 42 H 11.091924 12.211088 13.890124 11.609613 9.535604 43 H 9.704487 11.110653 13.083706 11.552878 9.254488 44 H 5.990929 6.998291 8.950611 8.256071 6.085073 45 H 4.823716 5.433757 7.239542 6.610887 4.565493 46 H 5.825017 6.905043 8.480436 6.379232 4.037597 47 H 5.396710 7.009113 8.906334 7.543335 5.144519 48 H 6.716233 8.127403 9.939396 8.087607 5.699722 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950675 2.521467 0.000000 44 H 4.457475 5.962426 4.521260 0.000000 45 H 4.539027 7.172128 6.078909 1.773606 0.000000 46 H 3.520099 6.447628 6.092923 4.761676 4.400298 47 H 4.914588 6.921823 6.018976 4.921186 4.846938 48 H 3.562720 5.185049 4.589831 4.430104 4.751020 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729437 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988139072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563639764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000186 -0.000008 -0.000029 Rot= 1.000000 -0.000001 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1741 1637. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3665 3664. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000353 0.000000261 0.000001427 2 9 0.000000453 0.000000710 0.000000323 3 9 0.000000909 0.000000036 -0.000000475 4 8 0.000001074 0.000000417 -0.000000886 5 7 -0.000001178 0.000000123 0.000000331 6 7 0.000000309 0.000000475 0.000000763 7 7 0.000001021 0.000000858 0.000000714 8 7 0.000002772 -0.000001551 -0.000000177 9 7 0.000000395 -0.000002189 -0.000001297 10 6 0.000002034 -0.000000897 0.000000057 11 6 0.000000434 -0.000001976 0.000001159 12 6 0.000000477 0.000000146 -0.000000799 13 6 -0.000000259 0.000001165 0.000000783 14 6 -0.000000006 0.000000725 -0.000001063 15 6 0.000000593 0.000000104 -0.000000319 16 6 -0.000001016 0.000000263 0.000000265 17 6 -0.000000461 -0.000000278 -0.000001325 18 6 -0.000001148 0.000001032 -0.000000765 19 6 -0.000001608 -0.000001080 -0.000000454 20 6 -0.000000210 -0.000000471 -0.000001633 21 6 -0.000000344 -0.000000779 0.000000884 22 6 0.000000889 -0.000001797 0.000000654 23 6 -0.000000028 -0.000000878 -0.000001950 24 6 0.000000364 -0.000001576 -0.000000905 25 6 0.000000936 -0.000001293 -0.000001280 26 6 -0.000001339 0.000001032 -0.000000389 27 6 -0.000000558 0.000000385 0.000000874 28 6 -0.000000683 0.000002291 0.000000207 29 6 -0.000000413 0.000001015 0.000000757 30 6 0.000000026 0.000000995 0.000001688 31 6 0.000000803 0.000001131 0.000000030 32 1 -0.000000027 -0.000000308 0.000000644 33 1 0.000000137 0.000000663 0.000001043 34 1 -0.000000354 -0.000000144 0.000000412 35 1 -0.000000003 0.000000517 0.000000363 36 1 -0.000000272 -0.000000541 0.000000671 37 1 -0.000000642 -0.000000628 -0.000000303 38 1 0.000000085 -0.000001327 -0.000001145 39 1 -0.000000968 -0.000000854 -0.000000631 40 1 -0.000000224 -0.000000213 -0.000000478 41 1 -0.000000050 0.000000531 0.000000100 42 1 0.000000056 0.000001290 0.000000348 43 1 0.000000147 0.000001055 0.000000805 44 1 0.000000811 -0.000000468 0.000000631 45 1 -0.000000100 -0.000000406 0.000000768 46 1 -0.000001130 0.000000822 -0.000000417 47 1 -0.000000951 0.000000565 -0.000000189 48 1 -0.000000399 0.000001048 0.000000179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002772 RMS 0.000000883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001676 RMS 0.000000445 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= -4.38D-09 DEPred=-4.66D-09 R= 9.40D-01 Trust test= 9.40D-01 RLast= 6.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00003 0.00187 0.00381 0.00430 0.00505 Eigenvalues --- 0.00583 0.00758 0.00841 0.00916 0.01081 Eigenvalues --- 0.01280 0.01515 0.01619 0.01684 0.01822 Eigenvalues --- 0.01858 0.01977 0.02011 0.02067 0.02111 Eigenvalues --- 0.02143 0.02165 0.02177 0.02207 0.02248 Eigenvalues --- 0.02347 0.02383 0.02522 0.02619 0.02760 Eigenvalues --- 0.02862 0.03371 0.03558 0.03889 0.04060 Eigenvalues --- 0.04437 0.04772 0.04839 0.05155 0.05417 Eigenvalues --- 0.05510 0.05557 0.05766 0.06465 0.07135 Eigenvalues --- 0.07541 0.07929 0.08270 0.08379 0.10081 Eigenvalues --- 0.11216 0.12086 0.12445 0.13335 0.13771 Eigenvalues --- 0.14107 0.14545 0.14869 0.15158 0.15237 Eigenvalues --- 0.15392 0.15687 0.15819 0.15836 0.16069 Eigenvalues --- 0.16517 0.17036 0.17286 0.18005 0.19275 Eigenvalues --- 0.19585 0.20001 0.21346 0.21891 0.21925 Eigenvalues --- 0.22377 0.22496 0.22826 0.23211 0.23607 Eigenvalues --- 0.23878 0.24129 0.24611 0.25850 0.26490 Eigenvalues --- 0.27172 0.27670 0.28586 0.28865 0.29182 Eigenvalues --- 0.30556 0.31525 0.32179 0.32568 0.32899 Eigenvalues --- 0.33676 0.33905 0.34438 0.34493 0.34581 Eigenvalues --- 0.35005 0.35244 0.35401 0.35527 0.35603 Eigenvalues --- 0.35725 0.35892 0.36413 0.36550 0.36804 Eigenvalues --- 0.37355 0.37773 0.38471 0.39092 0.39412 Eigenvalues --- 0.40128 0.41159 0.41629 0.42407 0.43509 Eigenvalues --- 0.44281 0.45260 0.45599 0.46824 0.47342 Eigenvalues --- 0.47586 0.47965 0.48895 0.49531 0.50177 Eigenvalues --- 0.50558 0.51509 0.53551 0.54502 0.57566 Eigenvalues --- 0.60053 0.64614 1.25655 Eigenvalue 1 is 2.52D-05 Eigenvector: D76 D62 D59 D61 D75 1 0.28604 -0.19837 -0.19704 -0.18744 0.18707 D58 D64 D60 D57 D74 1 -0.18611 -0.18603 -0.18347 -0.18214 0.17894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 212 211 210 209 208 RFO step: Lambda=-1.01249664D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.14739 0.00706 0.03429 0.72619 0.08507 Iteration 1 RMS(Cart)= 0.00004989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00000 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 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3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00001 0.00001 -0.00183 D109 3.14067 0.00000 0.00001 0.00000 0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00920 0.00000 0.00001 0.00000 0.00001 0.00921 D112 -3.13053 0.00000 0.00000 -0.00001 -0.00001 -3.13054 D113 -3.14119 0.00000 -0.00001 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13865 0.00000 0.00001 0.00000 0.00001 3.13866 D117 0.00034 0.00000 0.00000 0.00000 -0.00001 0.00034 D118 3.14132 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 -0.00001 0.00000 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.730691D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988506 7.925167 6.666755 2 9 0 -2.032087 10.800176 2.837384 3 9 0 2.387625 9.510120 -0.021471 4 8 0 1.075915 8.398688 4.442602 5 7 0 1.120338 11.153811 5.092950 6 7 0 2.125800 10.890917 5.957504 7 7 0 2.739746 12.499679 4.489651 8 7 0 -0.505162 7.357799 6.483469 9 7 0 3.779315 4.284821 11.994650 10 6 0 3.068385 11.722533 5.555555 11 6 0 1.508219 12.107767 4.225961 12 6 0 -0.107250 10.392675 5.135211 13 6 0 -0.066056 9.168020 4.179964 14 6 0 -1.360498 8.308935 4.362934 15 6 0 -1.357685 7.090952 3.428095 16 6 0 -1.491115 7.853086 5.792525 17 6 0 -2.205366 7.240709 8.035377 18 6 0 -0.886392 7.012505 7.763407 19 6 0 2.993018 4.750040 11.280910 20 6 0 0.113068 6.438014 8.683200 21 6 0 -0.104056 6.415720 10.065682 22 6 0 0.834607 5.860839 10.920552 23 6 0 2.016611 5.324477 10.398242 24 6 0 2.249172 5.351275 9.019395 25 6 0 1.301639 5.904958 8.172561 26 6 0 0.048613 9.657475 2.738919 27 6 0 1.174546 9.344552 1.979861 28 6 0 1.292217 9.826359 0.686053 29 6 0 0.322366 10.622763 0.099411 30 6 0 -0.806476 10.941938 0.845703 31 6 0 -0.921983 10.458237 2.137363 32 1 0 4.026198 11.775170 6.052838 33 1 0 0.868665 12.478516 3.437750 34 1 0 0.945599 7.984812 5.312573 35 1 0 -2.220457 8.939516 4.125050 36 1 0 -2.753221 7.027920 8.941048 37 1 0 -1.004670 6.851719 10.484423 38 1 0 0.662245 5.848796 11.990673 39 1 0 3.167306 4.937703 8.618035 40 1 0 1.476163 5.923287 7.103272 41 1 0 1.956070 8.733246 2.410507 42 1 0 0.450892 10.982976 -0.913996 43 1 0 -1.596987 11.561119 0.438683 44 1 0 -0.943540 11.046102 4.882742 45 1 0 -0.223641 10.055652 6.165875 46 1 0 -0.469848 6.482169 3.610061 47 1 0 -2.246590 6.478272 3.596312 48 1 0 -1.352114 7.411023 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883082 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657316 4.243058 4.783703 0.000000 5 N 5.457435 3.892353 5.519515 2.831188 0.000000 6 N 5.954396 5.199173 6.141929 3.099741 1.351858 7 N 7.647144 5.328104 5.423253 4.425910 2.190392 8 N 2.553918 5.241698 7.437402 2.783594 4.357235 9 N 9.351042 12.652184 13.176787 9.014749 10.093891 10 C 7.234686 5.852692 6.038329 4.031941 2.081427 11 C 6.608490 4.021406 5.055868 3.740466 1.346163 12 C 4.090948 3.025072 5.796091 2.419829 1.445020 13 C 4.033549 2.886474 4.877463 1.401766 2.486853 14 C 2.846977 2.997434 5.891882 2.439367 3.844579 15 C 3.720808 3.816032 5.637307 2.943094 5.041742 16 C 1.735412 4.208425 7.182822 2.951205 4.266599 17 C 1.718988 6.302299 9.547702 5.001576 5.918661 18 C 2.540567 6.318605 8.806906 4.098768 5.320593 19 C 8.194540 11.539018 12.278790 7.984383 9.099783 20 C 3.987159 7.602875 9.506984 4.770114 6.011923 21 C 4.706505 8.671162 10.841331 6.078119 6.976869 22 C 6.080496 9.897099 11.638599 6.961519 7.877698 23 C 6.763045 10.175549 11.235109 6.767963 7.932878 24 C 6.292305 9.286385 9.952508 5.622303 7.096524 25 C 4.975343 7.971261 9.017690 4.492465 6.088294 26 C 5.258600 2.375872 3.621111 2.354236 2.988156 27 C 6.427490 3.624455 2.346125 2.639977 3.601067 28 C 7.596573 4.077688 1.341833 4.024511 4.605694 29 C 7.833830 3.615442 2.349016 4.937372 5.084703 30 C 6.909906 2.342864 3.606158 4.790532 4.668684 31 C 5.585907 1.356202 4.063618 3.680688 3.659289 32 H 8.025303 6.927667 6.686749 4.764207 3.122739 33 H 6.785073 3.404647 4.804667 4.206861 2.134917 34 H 4.161075 4.787425 5.732192 0.972175 3.181402 35 H 2.842369 2.270600 6.225243 3.355503 4.123207 36 H 2.456180 7.211426 10.626211 6.064429 6.843631 37 H 4.434240 8.667358 11.355552 6.574614 7.217453 38 H 6.781106 10.749804 12.675719 7.977873 8.713874 39 H 7.115227 9.737463 9.805915 5.812622 7.433458 40 H 4.912366 7.368152 8.028580 3.656088 5.614836 41 H 6.573999 4.512185 2.589265 2.239645 3.708515 42 H 8.868339 4.502383 2.591687 5.980162 6.046548 43 H 7.344750 2.553843 4.505049 5.759925 5.404808 44 H 4.135798 2.330000 6.124313 3.358679 2.077349 45 H 3.526233 3.860524 6.737920 2.721038 2.040441 46 H 4.215359 4.656479 5.524642 2.599144 5.152852 47 H 3.474416 4.393271 6.614862 3.929789 5.952881 48 H 4.613710 3.486332 4.917001 3.333123 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436387 6.398724 0.000000 9 N 9.100646 11.175402 7.627126 0.000000 10 C 1.319702 1.359452 5.716832 9.863413 0.000000 11 C 2.204624 1.319010 5.631362 11.256504 2.085748 12 C 2.431239 3.600222 3.344639 9.973122 3.468410 13 C 3.306397 4.366737 2.962406 9.985080 4.271125 14 C 4.622073 5.864332 2.476476 10.042623 5.717517 15 C 5.742153 6.868055 3.183287 10.375404 6.750387 16 C 4.726279 6.417826 1.301851 8.886861 5.984798 17 C 6.033290 8.042579 2.304956 7.760768 7.351783 18 C 5.232272 7.346797 1.379422 6.863854 6.534465 19 C 8.173194 10.307388 6.484836 1.159361 9.022252 20 C 5.595432 7.824900 2.463134 5.389184 6.814851 21 C 6.471227 8.728911 3.725674 4.831379 7.652966 22 C 7.183363 9.437173 4.870684 3.508394 8.254236 23 C 7.121610 9.322976 5.081258 2.595483 8.092772 24 C 6.330721 8.476964 4.247754 3.511524 7.298097 25 C 5.517745 7.689104 2.868503 4.834468 6.619236 26 C 4.024348 4.287818 4.429089 11.333671 4.617025 27 C 4.372388 4.324781 5.201067 11.518755 4.693294 28 C 5.442090 4.869224 6.552435 12.836615 5.519266 29 C 6.135269 5.351705 7.218101 13.914622 6.206417 30 C 5.893332 5.317952 6.687395 13.771191 6.148706 31 C 4.906085 4.807183 5.354914 12.545094 5.404213 32 H 2.098214 2.150215 6.342857 9.564069 1.080494 33 H 3.232649 2.146600 6.114372 12.199552 3.145692 34 H 3.202227 4.927493 1.966940 8.146781 4.305324 35 H 5.104488 6.116478 3.317560 10.935906 6.145191 36 H 6.901386 8.940233 3.346981 7.715122 8.209266 37 H 6.827002 9.047507 4.063650 5.635270 8.037931 38 H 7.997756 10.237948 5.828312 3.487429 9.038863 39 H 6.603326 8.626113 4.888788 3.493185 7.444627 40 H 5.139276 7.188643 2.523416 5.649306 6.209818 41 H 4.155183 4.372986 4.953639 10.722337 4.479331 42 H 7.073281 6.061241 8.293277 14.919009 7.018070 43 H 6.690717 6.008202 7.443079 14.676154 6.926336 44 H 3.255771 3.979196 4.044513 10.890341 4.123806 45 H 2.502191 4.191021 2.731031 9.126925 3.740110 46 H 5.628938 6.876453 3.004072 9.653240 6.615546 47 H 6.645635 7.868859 3.484511 10.566686 7.719447 48 H 6.080898 6.860947 4.186637 11.334649 6.941925 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553697 0.000000 14 C 4.762292 2.551277 1.564316 0.000000 15 C 5.832532 3.921634 2.558871 1.535388 0.000000 16 C 5.436215 2.965916 2.521942 1.506184 2.487807 17 C 7.210452 4.769481 4.812005 3.916855 4.687008 18 C 6.649013 4.352014 4.261485 3.669977 4.361560 19 C 10.301120 8.900596 8.905050 8.915000 9.277671 20 C 7.345714 5.317528 5.269170 4.933198 5.495960 21 C 8.312711 6.334487 6.497559 6.138750 6.788600 22 C 9.181252 7.409102 7.562021 7.335803 7.902925 23 C 9.185234 7.609001 7.601138 7.532383 7.942874 24 C 8.317223 6.786407 6.583913 6.592428 6.877393 25 C 7.354806 5.599113 5.334697 5.232527 5.566736 26 C 3.216469 2.511380 1.526213 2.538026 3.006606 27 C 3.576543 3.563397 2.531938 3.630150 3.686230 28 C 4.216922 4.698322 3.806013 4.781101 4.692891 29 C 4.543115 5.059327 4.349490 5.134535 5.135795 30 C 4.259474 4.380695 3.848676 4.428381 4.669333 31 C 3.604036 3.107279 2.563102 3.124894 3.632414 32 H 3.128629 4.454068 5.201100 6.624731 7.603774 33 H 1.080630 2.860859 3.519087 4.817732 5.829458 34 H 4.300700 2.633961 1.925157 2.514946 3.107308 35 H 4.893978 2.756400 2.167180 1.092588 2.155762 36 H 8.136139 5.727751 5.871014 4.953767 5.687192 37 H 8.550379 6.477484 6.781773 6.302596 7.069202 38 H 10.009053 8.260527 8.517913 8.265965 8.884864 39 H 8.570454 7.253240 6.931571 7.069095 7.214395 40 H 6.821124 5.133799 4.631680 4.609492 4.785506 41 H 3.857957 3.799343 2.721948 3.871903 3.835829 42 H 5.366773 6.103514 5.432286 6.186890 6.105125 43 H 4.927941 5.063789 4.697644 5.102193 5.382958 44 H 2.751293 1.090912 2.188851 2.817115 4.234469 45 H 3.312670 1.090596 2.180956 2.755732 4.191771 46 H 5.994950 4.213029 2.775181 2.167290 1.091779 47 H 6.796047 4.718850 3.511427 2.173521 1.092624 48 H 5.799541 4.243880 2.822657 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615142 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716972 3.036157 2.503732 3.720636 1.399606 22 C 5.972829 4.412449 3.775676 2.454072 2.420639 23 C 6.317486 5.203860 4.268398 1.436124 2.793709 24 C 5.537282 4.937728 3.764167 2.455451 2.420118 25 C 4.154425 3.755281 2.486272 3.722422 1.399143 26 C 3.866664 6.242888 5.754614 10.281928 6.760441 27 C 4.885348 7.247016 6.567748 10.532137 7.383052 28 C 6.141400 8.539980 7.921683 11.870667 8.765024 29 C 6.585694 8.989287 8.557563 12.909189 9.551825 30 C 5.872034 8.206547 7.956222 12.714924 9.086102 31 C 4.524481 6.840040 6.597478 11.468008 7.751226 32 H 6.774308 7.957650 7.052841 8.817746 7.121561 33 H 5.701590 7.617248 7.188102 11.214160 8.035753 34 H 2.487022 4.230359 3.210633 7.090608 3.800897 35 H 2.119608 4.263430 4.327902 9.794812 5.699086 36 H 3.490990 1.079659 2.207289 6.609308 2.937701 37 H 4.822165 2.755142 2.728327 4.586170 2.159836 38 H 6.860844 5.079860 4.649975 2.672739 3.404137 39 H 6.179308 5.874430 4.633320 2.675163 3.403461 40 H 3.774510 4.019711 2.683997 4.596739 2.149219 41 H 4.908748 7.154326 6.300324 9.778816 6.929028 42 H 7.651472 10.057413 9.635886 13.929380 10.624358 43 H 6.513397 8.760470 8.651382 13.601942 9.856092 44 H 3.364951 5.100229 4.956955 9.801706 6.065837 45 H 2.568497 3.917420 3.500298 8.041144 4.420136 46 H 2.772281 4.813609 4.207736 8.592650 5.106709 47 H 2.698927 4.504255 4.415907 9.460091 5.607677 48 H 3.440137 5.718219 5.414473 10.252834 6.540388 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398578 0.000000 25 C 2.412626 2.787744 2.408692 1.386186 0.000000 26 C 8.013348 9.053802 9.017378 7.926550 6.721304 27 C 8.694446 9.601446 9.366922 8.164321 7.084949 28 C 10.077673 10.985432 10.729320 9.507194 8.451348 29 C 10.826246 11.833655 11.705050 10.538846 9.401724 30 C 10.295050 11.402337 11.435764 10.363481 9.137734 31 C 8.936957 10.068072 10.160361 9.137814 7.880385 32 H 7.866742 8.298205 8.033207 7.295527 6.809981 33 H 9.035107 9.989350 10.047213 9.157408 8.112803 34 H 5.114282 5.997750 5.838534 4.730259 3.554166 35 H 6.792629 8.061669 8.388932 7.537086 6.164093 36 H 2.942391 4.260636 5.270334 5.276477 4.277090 37 H 1.084686 2.134242 3.386448 3.871062 3.400017 38 H 2.148071 1.083981 2.155239 3.405049 3.871686 39 H 3.870662 3.405180 2.154723 1.084021 2.148195 40 H 3.393443 3.871320 3.392268 2.143890 1.083593 41 H 8.259343 9.051478 8.684888 7.429740 6.452036 42 H 11.904668 12.901164 12.745070 11.559504 10.443925 43 H 11.017399 12.176839 12.294169 11.268705 10.010348 44 H 7.000575 8.154993 8.480580 7.728931 6.503469 45 H 5.335907 6.428319 6.731692 6.032292 4.856082 46 H 6.466317 7.451907 7.321347 6.158968 4.928260 47 H 6.815212 7.969912 8.110017 7.133851 5.818993 48 H 7.846049 8.947734 8.940592 7.825836 6.543781 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823778 2.428193 1.385286 0.000000 30 C 2.442394 2.786109 2.382125 1.390363 0.000000 31 C 1.394685 2.379187 2.721810 2.393474 1.384086 32 H 5.593557 5.534345 6.330474 7.105611 7.152851 33 H 3.019788 3.469976 3.845150 3.858338 3.447591 34 H 3.197824 3.606699 4.991606 5.875734 5.636248 35 H 2.754179 4.036327 4.995205 5.050251 4.094283 36 H 7.295974 8.321795 9.609463 10.027795 9.200216 37 H 8.305089 9.126378 10.494390 11.127905 10.472540 38 H 10.023848 10.615985 12.000513 12.818283 12.341296 39 H 8.158829 8.213207 9.504275 10.629230 10.594854 40 H 5.918584 6.168093 7.513223 8.512954 8.339933 41 H 2.144865 1.081634 2.146937 3.403002 3.867634 42 H 3.906734 3.403309 2.146100 1.083174 2.163145 43 H 3.409244 3.869081 3.379065 2.163223 1.083493 44 H 2.740188 3.975963 4.909031 4.966084 4.040708 45 H 3.460736 4.470269 5.690242 6.117330 5.424890 46 H 3.333206 3.681688 4.778944 5.486054 5.257807 47 H 4.013778 4.746857 5.674720 6.000388 5.437287 48 H 2.671092 3.207127 3.963393 4.282210 3.889813 31 32 33 34 35 31 C 0.000000 32 H 6.445910 0.000000 33 H 2.996490 4.159735 0.000000 34 H 4.437077 4.940131 4.869728 0.000000 35 H 2.818413 7.125868 4.747586 3.513628 0.000000 36 H 7.836494 8.765766 8.550634 5.269037 5.208826 37 H 9.093251 8.317989 9.210093 5.642294 6.802841 38 H 10.992927 9.038582 10.823506 7.017113 8.929196 39 H 9.444453 7.353155 9.433078 5.014672 8.076472 40 H 7.139827 6.469206 7.534994 2.781724 5.624273 41 H 3.366510 5.177385 4.032956 3.162782 4.519467 42 H 3.386875 7.870652 4.620484 6.928483 6.058368 43 H 2.134828 7.948884 3.989418 6.558164 4.566270 44 H 2.807696 5.157418 2.724683 3.622858 2.577270 45 H 4.108366 4.585919 3.808683 2.526584 3.065615 46 H 4.264080 7.361892 6.146339 2.675812 3.060784 47 H 4.441085 8.569687 6.762609 3.924957 2.517532 48 H 3.087268 7.838003 5.632253 3.766533 2.474361 36 37 38 39 40 36 H 0.000000 37 H 2.338906 0.000000 38 H 4.728208 2.460335 0.000000 39 H 6.286969 4.955022 4.298850 0.000000 40 H 4.741869 4.295195 4.955270 2.475044 0.000000 41 H 8.230038 8.803081 10.088291 7.376085 5.490740 42 H 11.091920 12.211056 13.890103 11.609644 9.535629 43 H 9.704483 11.110633 13.083701 11.552918 9.254520 44 H 5.990875 6.998244 8.950599 8.256150 6.085142 45 H 4.823642 5.433695 7.239523 6.610976 4.565576 46 H 5.825037 6.905030 8.480416 6.379190 4.037553 47 H 5.396758 7.009130 8.906339 7.543297 5.144480 48 H 6.716259 8.127396 9.939382 8.087575 5.699691 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457464 5.962432 4.521271 0.000000 45 H 4.539018 7.172133 6.078917 1.773606 0.000000 46 H 3.520136 6.447645 6.092931 4.761679 4.400293 47 H 4.914610 6.921824 6.018965 4.921170 4.846919 48 H 3.562733 5.185051 4.589827 4.430094 4.751004 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991945678 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5567446035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000024 0.000024 -0.000023 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1365 254. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2366 2247. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000312 0.000000648 -0.000000247 2 9 0.000000538 0.000000591 0.000000631 3 9 -0.000000393 0.000000976 0.000000424 4 8 -0.000000948 -0.000000101 0.000000999 5 7 -0.000000477 -0.000000665 0.000001156 6 7 0.000000294 0.000000133 -0.000000220 7 7 0.000000833 0.000000016 0.000001228 8 7 0.000000532 -0.000000408 0.000000929 9 7 0.000000159 -0.000001651 -0.000001169 10 6 0.000001078 -0.000000152 0.000000446 11 6 0.000000909 -0.000000279 0.000000530 12 6 0.000000790 0.000000780 0.000001145 13 6 0.000000038 -0.000000288 0.000000036 14 6 0.000000014 0.000000854 -0.000000290 15 6 -0.000000586 0.000000413 -0.000000235 16 6 -0.000001050 -0.000000209 -0.000000531 17 6 -0.000000036 -0.000000748 -0.000000609 18 6 0.000000475 -0.000000190 -0.000000254 19 6 -0.000000817 -0.000002148 -0.000001179 20 6 -0.000000189 -0.000000228 -0.000000369 21 6 -0.000000190 -0.000001178 -0.000000522 22 6 0.000000149 -0.000001377 -0.000000681 23 6 0.000000328 -0.000000750 0.000000277 24 6 -0.000000195 -0.000001367 -0.000000493 25 6 -0.000000745 -0.000000397 -0.000001219 26 6 -0.000000456 0.000001612 -0.000000254 27 6 -0.000000314 0.000000417 0.000000140 28 6 0.000000867 0.000000203 -0.000000566 29 6 -0.000000635 0.000001736 0.000000798 30 6 -0.000000179 0.000000853 0.000001356 31 6 -0.000000027 0.000000964 -0.000000218 32 1 0.000000327 -0.000000524 0.000000434 33 1 0.000000108 0.000000577 0.000000576 34 1 0.000000275 0.000000218 -0.000000690 35 1 -0.000000010 0.000000752 0.000000131 36 1 0.000000352 -0.000000196 -0.000000327 37 1 0.000000287 -0.000000971 -0.000000453 38 1 0.000000116 -0.000001415 -0.000000506 39 1 -0.000000084 -0.000001266 -0.000000996 40 1 -0.000000382 -0.000000338 -0.000000666 41 1 -0.000000032 0.000000484 0.000000022 42 1 0.000000126 0.000001407 0.000000264 43 1 0.000000233 0.000001210 0.000000948 44 1 0.000000336 0.000000027 0.000000495 45 1 -0.000000084 -0.000000030 0.000000385 46 1 -0.000000453 0.000000524 -0.000000423 47 1 -0.000000315 0.000000740 -0.000000398 48 1 -0.000000255 0.000000744 0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002148 RMS 0.000000691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001046 RMS 0.000000260 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= -1.38D-10 DEPred=-1.73D-10 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00072 0.00214 0.00328 0.00471 0.00610 Eigenvalues --- 0.00735 0.00830 0.00904 0.01053 0.01398 Eigenvalues --- 0.01480 0.01584 0.01684 0.01761 0.01853 Eigenvalues --- 0.01951 0.01966 0.02026 0.02065 0.02116 Eigenvalues --- 0.02141 0.02164 0.02193 0.02261 0.02272 Eigenvalues --- 0.02393 0.02582 0.02613 0.02820 0.02912 Eigenvalues --- 0.02989 0.03317 0.03620 0.03948 0.04399 Eigenvalues --- 0.04527 0.04772 0.05070 0.05143 0.05280 Eigenvalues --- 0.05478 0.05560 0.06191 0.06517 0.06605 Eigenvalues --- 0.07571 0.08026 0.08297 0.08512 0.10148 Eigenvalues --- 0.11549 0.12154 0.12762 0.13643 0.14056 Eigenvalues --- 0.14364 0.14694 0.14928 0.15174 0.15441 Eigenvalues --- 0.15591 0.15725 0.15838 0.15881 0.16166 Eigenvalues --- 0.16880 0.17396 0.17751 0.18759 0.19285 Eigenvalues --- 0.20080 0.20307 0.20883 0.21770 0.22087 Eigenvalues --- 0.22282 0.22651 0.23068 0.23280 0.23896 Eigenvalues --- 0.23966 0.25181 0.25185 0.25717 0.26406 Eigenvalues --- 0.27276 0.28330 0.29028 0.29420 0.29719 Eigenvalues --- 0.30747 0.31367 0.32415 0.32696 0.33587 Eigenvalues --- 0.33853 0.34157 0.34378 0.34665 0.34910 Eigenvalues --- 0.34975 0.35046 0.35474 0.35547 0.35735 Eigenvalues --- 0.35782 0.35919 0.36326 0.36694 0.36994 Eigenvalues --- 0.37294 0.37417 0.38307 0.39045 0.39401 Eigenvalues --- 0.39559 0.40978 0.42399 0.42856 0.44226 Eigenvalues --- 0.44472 0.45189 0.46384 0.47060 0.47377 Eigenvalues --- 0.47729 0.48268 0.48967 0.49611 0.50632 Eigenvalues --- 0.50829 0.52424 0.53828 0.55035 0.57185 Eigenvalues --- 0.59661 0.63621 1.25335 En-DIIS/RFO-DIIS IScMMF= 0 using points: 213 212 211 210 209 RFO step: Lambda=-3.19476923D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.18344 0.08760 0.00350 0.01718 0.70829 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 0.00001 0.00001 3.14011 A85 3.14383 0.00000 -0.00001 0.00000 -0.00001 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 -0.00001 -0.00064 D2 3.12912 0.00000 0.00000 -0.00001 -0.00001 3.12911 D3 0.00839 0.00000 0.00000 0.00000 0.00001 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21050 0.00000 -0.00001 0.00000 -0.00001 1.21050 D6 -0.90691 0.00000 -0.00001 0.00000 -0.00001 -0.90691 D7 -3.00543 0.00000 -0.00001 0.00000 0.00000 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07601 0.00000 0.00000 0.00000 0.00000 -3.07602 D13 0.06941 0.00000 0.00000 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0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00864 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00001 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00001 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 -0.00001 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 -0.00001 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02619 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13261 D108 -0.00183 0.00000 -0.00001 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 -0.00001 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13054 0.00000 0.00001 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00145 0.00000 -0.00001 0.00000 0.00000 -0.00146 D116 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.443076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925155 6.666750 2 9 0 -2.032081 10.800173 2.837383 3 9 0 2.387638 9.510121 -0.021462 4 8 0 1.075913 8.398684 4.442611 5 7 0 1.120339 11.153817 5.092944 6 7 0 2.125812 10.890927 5.957486 7 7 0 2.739734 12.499698 4.489634 8 7 0 -0.505162 7.357807 6.483476 9 7 0 3.779326 4.284815 11.994638 10 6 0 3.068389 11.722551 5.555533 11 6 0 1.508207 12.107778 4.225954 12 6 0 -0.107245 10.392676 5.135216 13 6 0 -0.066054 9.168020 4.179969 14 6 0 -1.360499 8.308940 4.362936 15 6 0 -1.357693 7.090954 3.428099 16 6 0 -1.491117 7.853089 5.792527 17 6 0 -2.205372 7.240691 8.035371 18 6 0 -0.886394 7.012505 7.763410 19 6 0 2.993016 4.750031 11.280909 20 6 0 0.113066 6.438015 8.683203 21 6 0 -0.104056 6.415720 10.065685 22 6 0 0.834609 5.860841 10.920554 23 6 0 2.016610 5.324473 10.398243 24 6 0 2.249165 5.351264 9.019395 25 6 0 1.301633 5.904954 8.172562 26 6 0 0.048618 9.657474 2.738922 27 6 0 1.174553 9.344549 1.979865 28 6 0 1.292227 9.826356 0.686057 29 6 0 0.322375 10.622760 0.099415 30 6 0 -0.806469 10.941933 0.845704 31 6 0 -0.921978 10.458234 2.137363 32 1 0 4.026206 11.775192 6.052806 33 1 0 0.868641 12.478530 3.437753 34 1 0 0.945595 7.984814 5.312584 35 1 0 -2.220454 8.939527 4.125052 36 1 0 -2.753225 7.027893 8.941040 37 1 0 -1.004668 6.851722 10.484425 38 1 0 0.662250 5.848803 11.990677 39 1 0 3.167294 4.937683 8.618032 40 1 0 1.476154 5.923283 7.103273 41 1 0 1.956078 8.733246 2.410515 42 1 0 0.450903 10.982974 -0.913992 43 1 0 -1.596978 11.561113 0.438683 44 1 0 -0.943540 11.046098 4.882747 45 1 0 -0.223632 10.055655 6.165880 46 1 0 -0.469864 6.482163 3.610071 47 1 0 -2.246605 6.478282 3.596314 48 1 0 -1.352115 7.411022 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883087 0.000000 3 F 8.726241 5.419516 0.000000 4 O 4.657314 4.243057 4.783708 0.000000 5 N 5.457451 3.892347 5.519504 2.831195 0.000000 6 N 5.954424 5.199169 6.141905 3.099744 1.351858 7 N 7.647161 5.328090 5.423240 4.425927 2.190392 8 N 2.553918 5.241695 7.437403 2.783587 4.357239 9 N 9.351047 12.652180 13.176770 9.014736 10.093898 10 C 7.234712 5.852684 6.038305 4.031953 2.081429 11 C 6.608502 4.021393 5.055864 3.740481 1.346163 12 C 4.090960 3.025076 5.796091 2.419829 1.445021 13 C 4.033553 2.886473 4.877464 1.401765 2.486854 14 C 2.846976 2.997429 5.891886 2.439366 3.844580 15 C 3.720795 3.816026 5.637318 2.943099 5.041747 16 C 1.735410 4.208423 7.182825 2.951202 4.266606 17 C 1.718988 6.302303 9.547702 5.001570 5.918681 18 C 2.540569 6.318605 8.806906 4.098762 5.320605 19 C 8.194543 11.539019 12.278784 7.984377 9.099798 20 C 3.987161 7.602874 9.506982 4.770107 6.011934 21 C 4.706510 8.671163 10.841328 6.078112 6.976881 22 C 6.080501 9.897099 11.638594 6.961511 7.877708 23 C 6.763049 10.175549 11.235104 6.767957 7.932891 24 C 6.292305 9.286385 9.952505 5.622299 7.096541 25 C 4.975341 7.971258 9.017686 4.492458 6.088307 26 C 5.258604 2.375872 3.621112 2.354239 2.988151 27 C 6.427493 3.624456 2.346125 2.639982 3.601062 28 C 7.596576 4.077689 1.341832 4.024516 4.605686 29 C 7.833832 3.615440 2.349018 4.937376 5.084692 30 C 6.909908 2.342863 3.606159 4.790534 4.668675 31 C 5.585910 1.356201 4.063619 3.680690 3.659283 32 H 8.025334 6.927659 6.686717 4.764218 3.122741 33 H 6.785077 3.404631 4.804682 4.206881 2.134917 34 H 4.161072 4.787423 5.732198 0.972175 3.181408 35 H 2.842374 2.270591 6.225245 3.355501 4.123202 36 H 2.456182 7.211433 10.626211 6.064423 6.843653 37 H 4.434246 8.667359 11.355549 6.574606 7.217462 38 H 6.781113 10.749803 12.675712 7.977864 8.713882 39 H 7.115225 9.737463 9.805911 5.812619 7.433478 40 H 4.912360 7.368147 8.028577 3.656081 5.614848 41 H 6.574003 4.512185 2.589264 2.239651 3.708511 42 H 8.868341 4.502382 2.591689 5.980166 6.046537 43 H 7.344751 2.553841 4.505050 5.759925 5.404798 44 H 4.135802 2.330003 6.124315 3.358677 2.077349 45 H 3.526253 3.860530 6.737918 2.721034 2.040444 46 H 4.215341 4.656477 5.524661 2.599154 5.152864 47 H 3.474399 4.393260 6.614874 3.929795 5.952885 48 H 4.613703 3.486329 4.917011 3.333125 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436399 6.398734 0.000000 9 N 9.100661 11.175425 7.627124 0.000000 10 C 1.319702 1.359452 5.716847 9.863439 0.000000 11 C 2.204624 1.319010 5.631367 11.256517 2.085748 12 C 2.431240 3.600223 3.344634 9.973118 3.468412 13 C 3.306396 4.366740 2.962403 9.985073 4.271128 14 C 4.622079 5.864335 2.476478 10.042622 5.717524 15 C 5.742160 6.868062 3.183292 10.375402 6.750397 16 C 4.726294 6.417835 1.301853 8.886862 5.984814 17 C 6.033323 8.042604 2.304952 7.760773 7.351817 18 C 5.232295 7.346816 1.379421 6.863856 6.534490 19 C 8.173218 10.307420 6.484837 1.159361 9.022286 20 C 5.595455 7.824922 2.463133 5.389186 6.814879 21 C 6.471252 8.728933 3.725673 4.831384 7.652995 22 C 7.183386 9.437195 4.870684 3.508400 8.254264 23 C 7.121634 9.323005 5.081258 2.595483 8.092804 24 C 6.330748 8.476998 4.247754 3.511521 7.298134 25 C 5.517768 7.689131 2.868502 4.834467 6.619267 26 C 4.024338 4.287812 4.429089 11.333663 4.617017 27 C 4.372373 4.324777 5.201067 11.518742 4.693283 28 C 5.442071 4.869213 6.552435 12.836601 5.519248 29 C 6.135250 5.351686 7.218100 13.914610 6.206395 30 C 5.893317 5.317933 6.687393 13.771182 6.148688 31 C 4.906076 4.807171 5.354912 12.545087 5.404202 32 H 2.098216 2.150215 6.342876 9.564103 1.080494 33 H 3.232648 2.146601 6.114374 12.199563 3.145693 34 H 3.202234 4.927510 1.966933 8.146770 4.305340 35 H 5.104489 6.116470 3.317563 10.935907 6.145189 36 H 6.901423 8.940261 3.346976 7.715126 8.209303 37 H 6.827025 9.047525 4.063647 5.635277 8.037957 38 H 7.997776 10.237967 5.828310 3.487439 9.038888 39 H 6.603356 8.626154 4.888789 3.493178 7.444670 40 H 5.139297 7.188669 2.523414 5.649303 6.209848 41 H 4.155166 4.372987 4.953640 10.722322 4.479321 42 H 7.073259 6.061219 8.293276 14.918996 7.018045 43 H 6.690702 6.008180 7.443075 14.676146 6.926316 44 H 3.255774 3.979196 4.044503 10.890335 4.123809 45 H 2.502198 4.191024 2.731027 9.126920 3.740116 46 H 5.628951 6.876472 3.004073 9.653233 6.615566 47 H 6.645646 7.868866 3.484522 10.566693 7.719459 48 H 6.080899 6.860949 4.186639 11.334642 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335055 1.553698 0.000000 14 C 4.762291 2.551278 1.564316 0.000000 15 C 5.832537 3.921637 2.558875 1.535388 0.000000 16 C 5.436219 2.965917 2.521943 1.506184 2.487805 17 C 7.210469 4.769492 4.812006 3.916853 4.686996 18 C 6.649024 4.352016 4.261485 3.669978 4.361559 19 C 10.301141 8.900596 8.905048 8.915003 9.277673 20 C 7.345727 5.317528 5.269168 4.933200 5.495960 21 C 8.312724 6.334487 6.497558 6.138752 6.788600 22 C 9.181266 7.409100 7.562018 7.335806 7.902927 23 C 9.185252 7.609002 7.601137 7.532386 7.942876 24 C 8.317246 6.786409 6.583913 6.592429 6.877393 25 C 7.354823 5.599113 5.334695 5.232528 5.566735 26 C 3.216466 2.511382 1.526214 2.538026 3.006610 27 C 3.576545 3.563399 2.531940 3.630152 3.686237 28 C 4.216918 4.698324 3.806015 4.781103 4.692899 29 C 4.543104 5.059328 4.349490 5.134534 5.135798 30 C 4.259461 4.380697 3.848676 4.428377 4.669331 31 C 3.604026 3.107283 2.563103 3.124891 3.632413 32 H 3.128630 4.454071 5.201102 6.624739 7.603785 33 H 1.080631 2.860860 3.519093 4.817729 5.829463 34 H 4.300713 2.633957 1.925156 2.514947 3.107315 35 H 4.893967 2.756397 2.167179 1.092589 2.155765 36 H 8.136158 5.727763 5.871016 4.953766 5.687178 37 H 8.550388 6.477482 6.781770 6.302597 7.069201 38 H 10.009063 8.260524 8.517910 8.265967 8.884866 39 H 8.570483 7.253245 6.931572 7.069096 7.214394 40 H 6.821141 5.133798 4.631676 4.609491 4.785504 41 H 3.857963 3.799343 2.721950 3.871908 3.835841 42 H 5.366761 6.103515 5.432287 6.186890 6.105129 43 H 4.927924 5.063790 4.697643 5.102188 5.382954 44 H 2.751291 1.090912 2.188848 2.817107 4.234464 45 H 3.312671 1.090596 2.180957 2.755737 4.191777 46 H 5.994966 4.213036 2.775188 2.167291 1.091779 47 H 6.796049 4.718852 3.511431 2.173523 1.092624 48 H 5.799542 4.243884 2.822660 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736843 6.615145 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716974 3.036163 2.503733 3.720637 1.399606 22 C 5.972831 4.412455 3.775678 2.454073 2.420639 23 C 6.317489 5.203863 4.268399 1.436124 2.793710 24 C 5.537283 4.937725 3.764166 2.455452 2.420117 25 C 4.154425 3.755276 2.486269 3.722424 1.399142 26 C 3.866664 6.242890 5.754614 10.281927 6.760440 27 C 4.885349 7.247017 6.567748 10.532133 7.383050 28 C 6.141402 8.539981 7.921683 11.870663 8.765023 29 C 6.585694 8.989287 8.557563 12.909186 9.551823 30 C 5.872032 8.206548 7.956221 12.714922 9.086100 31 C 4.524481 6.840042 6.597478 11.468007 7.751226 32 H 6.774326 7.957690 7.052872 8.817791 7.121595 33 H 5.701590 7.617257 7.188108 11.214177 8.035762 34 H 2.487019 4.230352 3.210625 7.090604 3.800890 35 H 2.119612 4.263433 4.327907 9.794816 5.699089 36 H 3.490988 1.079658 2.207286 6.609306 2.937697 37 H 4.822165 2.755151 2.728327 4.586171 2.159835 38 H 6.860846 5.079867 4.649977 2.672739 3.404138 39 H 6.179308 5.874425 4.633319 2.675164 3.403461 40 H 3.774506 4.019702 2.683992 4.596742 2.149218 41 H 4.908751 7.154327 6.300324 9.778811 6.929026 42 H 7.651472 10.057414 9.635885 13.929377 10.624356 43 H 6.513394 8.760471 8.651381 13.601939 9.856090 44 H 3.364944 5.100234 4.956951 9.801704 6.065832 45 H 2.568503 3.917437 3.500302 8.041143 4.420136 46 H 2.772275 4.813588 4.207729 8.592646 5.106704 47 H 2.698928 4.504242 4.415910 9.460100 5.607684 48 H 3.440136 5.718210 5.414471 10.252831 6.540387 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408694 1.386187 0.000000 26 C 8.013347 9.053801 9.017377 7.926549 6.721302 27 C 8.694444 9.601443 9.366918 8.164318 7.084946 28 C 10.077672 10.985429 10.729317 9.507192 8.451345 29 C 10.826245 11.833652 11.705047 10.538844 9.401720 30 C 10.295049 11.402335 11.435761 10.363479 9.137730 31 C 8.936957 10.068072 10.160361 9.137814 7.880383 32 H 7.866779 8.298242 8.033249 7.295573 6.810019 33 H 9.035115 9.989359 10.047228 9.157428 8.112817 34 H 5.114274 5.997742 5.838529 4.730256 3.554160 35 H 6.792633 8.061673 8.388936 7.537089 6.164095 36 H 2.942394 4.260639 5.270333 5.276470 4.277082 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148071 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154724 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259341 9.051474 8.684884 7.429737 6.452033 42 H 11.904667 12.901161 12.745067 11.559501 10.443921 43 H 11.017398 12.176837 12.294167 11.268703 10.010343 44 H 7.000570 8.154988 8.480577 7.728930 6.503464 45 H 5.335907 6.428317 6.731691 6.032293 4.856081 46 H 6.466312 7.451903 7.321344 6.158963 4.928255 47 H 6.815219 7.969920 8.110026 7.133858 5.818999 48 H 7.846048 8.947733 8.940591 7.825833 6.543777 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394685 2.379189 2.721812 2.393473 1.384085 32 H 5.593547 5.534329 6.330450 7.105584 7.152830 33 H 3.019795 3.469993 3.845163 3.858340 3.447584 34 H 3.197826 3.606704 4.991611 5.875737 5.636249 35 H 2.754177 4.036327 4.995206 5.050249 4.094278 36 H 7.295977 8.321796 9.609465 10.027797 9.200219 37 H 8.305087 9.126376 10.494389 11.127902 10.472538 38 H 10.023845 10.615980 12.000509 12.818279 12.341293 39 H 8.158829 8.213205 9.504273 10.629228 10.594852 40 H 5.918581 6.168090 7.513219 8.512949 8.339927 41 H 2.144866 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163145 43 H 3.409242 3.869080 3.379066 2.163222 1.083492 44 H 2.740189 3.975966 4.909035 4.966087 4.040712 45 H 3.460738 4.470270 5.690243 6.117330 5.424893 46 H 3.333215 3.681702 4.778959 5.486063 5.257811 47 H 4.013780 4.746863 5.674727 6.000388 5.437281 48 H 2.671095 3.207132 3.963399 4.282213 3.889812 31 32 33 34 35 31 C 0.000000 32 H 6.445898 0.000000 33 H 2.996486 4.159737 0.000000 34 H 4.437078 4.940148 4.869743 0.000000 35 H 2.818407 7.125868 4.747571 3.513627 0.000000 36 H 7.836499 8.765811 8.550645 5.269028 5.208831 37 H 9.093251 8.318023 9.210095 5.642284 6.802844 38 H 10.992926 9.038617 10.823511 7.017104 8.929199 39 H 9.444453 7.353206 9.433105 5.014672 8.076474 40 H 7.139823 6.469242 7.535010 2.781721 5.624272 41 H 3.366511 5.177370 4.032976 3.162789 4.519470 42 H 3.386875 7.870622 4.620485 6.928487 6.058365 43 H 2.134826 7.948862 3.989405 6.558163 4.566263 44 H 2.807700 5.157421 2.724678 3.622851 2.577257 45 H 4.108370 4.585926 3.808683 2.526576 3.065619 46 H 4.264084 7.361913 6.146357 2.675824 3.060786 47 H 4.441080 8.569701 6.762609 3.924967 2.517533 48 H 3.087268 7.838006 5.632258 3.766538 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338916 0.000000 38 H 4.728215 2.460336 0.000000 39 H 6.286960 4.955021 4.298851 0.000000 40 H 4.741856 4.295191 4.955270 2.475046 0.000000 41 H 8.230038 8.803078 10.088285 7.376083 5.490737 42 H 11.091922 12.211054 13.890099 11.609642 9.535625 43 H 9.704486 11.110632 13.083698 11.552915 9.254514 44 H 5.990882 6.998238 8.950592 8.256151 6.085136 45 H 4.823660 5.433695 7.239519 6.610980 4.565574 46 H 5.825014 6.905023 8.480411 6.379185 4.037548 47 H 5.396743 7.009133 8.906347 7.543302 5.144485 48 H 6.716249 8.127395 9.939382 8.087570 5.699685 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521466 0.000000 44 H 4.457466 5.962435 4.521274 0.000000 45 H 4.539016 7.172134 6.078920 1.773606 0.000000 46 H 3.520156 6.447655 6.092932 4.761678 4.400299 47 H 4.914623 6.921824 6.018955 4.921161 4.846926 48 H 3.562742 5.185054 4.589824 4.430092 4.751010 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729433 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986012795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5561513249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000017 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.09D-14 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2366 2247. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000088 -0.000000091 0.000000432 2 9 -0.000000101 0.000000858 0.000000911 3 9 -0.000000474 0.000000896 0.000000094 4 8 -0.000000434 -0.000000030 0.000000424 5 7 0.000000406 -0.000000434 0.000001230 6 7 0.000000133 -0.000000066 0.000000784 7 7 0.000000338 0.000000126 0.000000838 8 7 0.000000365 0.000000273 -0.000001224 9 7 -0.000001025 -0.000001599 -0.000001303 10 6 0.000000251 -0.000000709 -0.000000254 11 6 0.000000938 0.000000311 0.000000665 12 6 0.000000760 0.000000420 0.000000042 13 6 -0.000000199 -0.000000514 -0.000000106 14 6 0.000000164 0.000000831 0.000000107 15 6 -0.000000636 0.000000708 -0.000000107 16 6 0.000000054 -0.000000200 -0.000000260 17 6 -0.000000860 0.000000123 0.000000996 18 6 -0.000000174 -0.000000566 -0.000000765 19 6 0.000000997 -0.000001921 -0.000001302 20 6 -0.000000418 -0.000000619 -0.000000343 21 6 0.000000067 -0.000000717 -0.000000383 22 6 -0.000000671 -0.000001081 -0.000000657 23 6 -0.000000250 -0.000001394 -0.000000466 24 6 -0.000000034 -0.000000824 -0.000001001 25 6 0.000000076 -0.000001071 -0.000000264 26 6 0.000000266 0.000000828 -0.000000020 27 6 -0.000000669 0.000000934 0.000000419 28 6 -0.000000067 0.000000831 0.000000202 29 6 0.000000293 0.000001028 0.000000416 30 6 0.000000169 0.000001158 0.000000406 31 6 0.000000738 0.000000311 0.000000761 32 1 0.000000205 -0.000000553 0.000000520 33 1 0.000000461 0.000000319 0.000000671 34 1 0.000000246 0.000000157 -0.000000801 35 1 0.000000071 0.000000138 0.000000449 36 1 -0.000000052 -0.000000168 -0.000000323 37 1 0.000000133 -0.000000918 -0.000000180 38 1 0.000000050 -0.000001510 -0.000000496 39 1 -0.000000250 -0.000001040 -0.000000811 40 1 -0.000000098 -0.000000536 -0.000000880 41 1 -0.000000274 0.000000477 0.000000025 42 1 0.000000053 0.000001425 0.000000473 43 1 -0.000000111 0.000001485 0.000000701 44 1 0.000000232 0.000000551 0.000000657 45 1 0.000000116 -0.000000024 0.000000484 46 1 -0.000000301 0.000000560 -0.000000382 47 1 -0.000000153 0.000000916 -0.000000325 48 1 -0.000000243 0.000000921 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000852 RMS 0.000000218 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= 1.91D-11 DEPred=-4.44D-11 R=-4.30D-01 Trust test=-4.30D-01 RLast= 7.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00165 0.00334 0.00433 0.00514 0.00680 Eigenvalues --- 0.00789 0.00842 0.00951 0.01411 0.01536 Eigenvalues --- 0.01569 0.01613 0.01717 0.01756 0.01846 Eigenvalues --- 0.01949 0.02007 0.02079 0.02109 0.02133 Eigenvalues --- 0.02168 0.02200 0.02258 0.02289 0.02299 Eigenvalues --- 0.02372 0.02586 0.02658 0.02809 0.02899 Eigenvalues --- 0.03005 0.03554 0.03745 0.04400 0.04653 Eigenvalues --- 0.04758 0.04910 0.05093 0.05204 0.05456 Eigenvalues --- 0.05559 0.05592 0.06181 0.06476 0.06896 Eigenvalues --- 0.07850 0.08140 0.08456 0.08793 0.10597 Eigenvalues --- 0.11757 0.12344 0.13281 0.14105 0.14260 Eigenvalues --- 0.14612 0.14751 0.15130 0.15276 0.15403 Eigenvalues --- 0.15542 0.15742 0.15884 0.16212 0.16346 Eigenvalues --- 0.16863 0.17650 0.17847 0.19210 0.19361 Eigenvalues --- 0.20213 0.20684 0.21167 0.21709 0.21998 Eigenvalues --- 0.22410 0.22484 0.22870 0.23770 0.23889 Eigenvalues --- 0.24394 0.24966 0.25342 0.26380 0.26512 Eigenvalues --- 0.28002 0.28698 0.29208 0.29374 0.30472 Eigenvalues --- 0.30633 0.31572 0.32661 0.32963 0.33710 Eigenvalues --- 0.33875 0.34281 0.34387 0.34712 0.34765 Eigenvalues --- 0.35038 0.35199 0.35522 0.35641 0.35791 Eigenvalues --- 0.35820 0.36162 0.36324 0.36721 0.36961 Eigenvalues --- 0.37337 0.38137 0.38547 0.39179 0.39830 Eigenvalues --- 0.40715 0.40882 0.42873 0.43546 0.43994 Eigenvalues --- 0.45036 0.45856 0.46587 0.47080 0.47680 Eigenvalues --- 0.47853 0.48145 0.48519 0.49908 0.50500 Eigenvalues --- 0.51863 0.52145 0.53798 0.54881 0.57745 Eigenvalues --- 0.61208 0.65638 1.25624 En-DIIS/RFO-DIIS IScMMF= 0 using points: 214 213 212 211 210 RFO step: Lambda=-2.62417064D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.51898 0.46306 -0.00535 0.00826 0.01505 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.339044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925161 6.666753 2 9 0 -2.032090 10.800165 2.837378 3 9 0 2.387631 9.510116 -0.021465 4 8 0 1.075912 8.398692 4.442608 5 7 0 1.120333 11.153817 5.092951 6 7 0 2.125793 10.890932 5.957510 7 7 0 2.739744 12.499684 4.489649 8 7 0 -0.505160 7.357807 6.483473 9 7 0 3.779316 4.284790 11.994630 10 6 0 3.068379 11.722546 5.555560 11 6 0 1.508219 12.107766 4.225955 12 6 0 -0.107254 10.392681 5.135210 13 6 0 -0.066058 9.168021 4.179966 14 6 0 -1.360499 8.308935 4.362934 15 6 0 -1.357683 7.090948 3.428099 16 6 0 -1.491116 7.853086 5.792525 17 6 0 -2.205367 7.240706 8.035376 18 6 0 -0.886390 7.012513 7.763410 19 6 0 2.993014 4.750018 11.280900 20 6 0 0.113071 6.438023 8.683202 21 6 0 -0.104047 6.415735 10.065686 22 6 0 0.834616 5.860848 10.920553 23 6 0 2.016612 5.324472 10.398238 24 6 0 2.249165 5.351262 9.019389 25 6 0 1.301634 5.904955 8.172559 26 6 0 0.048613 9.657475 2.738919 27 6 0 1.174547 9.344551 1.979863 28 6 0 1.292222 9.826355 0.686055 29 6 0 0.322372 10.622761 0.099413 30 6 0 -0.806474 10.941933 0.845701 31 6 0 -0.921984 10.458230 2.137359 32 1 0 4.026188 11.775191 6.052849 33 1 0 0.868666 12.478512 3.437740 34 1 0 0.945600 7.984822 5.312581 35 1 0 -2.220458 8.939513 4.125048 36 1 0 -2.753218 7.027916 8.941048 37 1 0 -1.004654 6.851743 10.484428 38 1 0 0.662260 5.848811 11.990675 39 1 0 3.167291 4.937675 8.618026 40 1 0 1.476153 5.923282 7.103269 41 1 0 1.956072 8.733248 2.410514 42 1 0 0.450902 10.982977 -0.913994 43 1 0 -1.596985 11.561112 0.438680 44 1 0 -0.943543 11.046107 4.882731 45 1 0 -0.223654 10.055663 6.165874 46 1 0 -0.469855 6.482158 3.610081 47 1 0 -2.246596 6.478277 3.596304 48 1 0 -1.352092 7.411015 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657314 4.243055 4.783704 0.000000 5 N 5.457441 3.892358 5.519515 2.831189 0.000000 6 N 5.954403 5.199178 6.141935 3.099748 1.351858 7 N 7.647151 5.328111 5.423251 4.425910 2.190393 8 N 2.553919 5.241693 7.437398 2.783588 4.357232 9 N 9.351044 12.652186 13.176773 9.014744 10.093903 10 C 7.234692 5.852699 6.038334 4.031946 2.081428 11 C 6.608498 4.021412 5.055861 3.740462 1.346163 12 C 4.090955 3.025073 5.796091 2.419829 1.445020 13 C 4.033551 2.886472 4.877463 1.401765 2.486855 14 C 2.846978 2.997429 5.891882 2.439366 3.844581 15 C 3.720804 3.816027 5.637308 2.943095 5.041745 16 C 1.735412 4.208422 7.182821 2.951203 4.266602 17 C 1.718988 6.302298 9.547699 5.001571 5.918664 18 C 2.540568 6.318602 8.806902 4.098762 5.320591 19 C 8.194541 11.539021 12.278782 7.984381 9.099796 20 C 3.987160 7.602872 9.506977 4.770108 6.011921 21 C 4.706509 8.671160 10.841322 6.078110 6.976863 22 C 6.080500 9.897099 11.638590 6.961512 7.877696 23 C 6.763047 10.175550 11.235101 6.767960 7.932884 24 C 6.292303 9.286386 9.952502 5.622302 7.096536 25 C 4.975340 7.971258 9.017683 4.492462 6.088301 26 C 5.258602 2.375871 3.621111 2.354237 2.988158 27 C 6.427491 3.624454 2.346125 2.639979 3.601068 28 C 7.596575 4.077689 1.341832 4.024513 4.605696 29 C 7.833833 3.615441 2.349018 4.937373 5.084701 30 C 6.909909 2.342864 3.606159 4.790531 4.668684 31 C 5.585909 1.356201 4.063618 3.680688 3.659293 32 H 8.025309 6.927674 6.686758 4.764215 3.122739 33 H 6.785081 3.404654 4.804657 4.206856 2.134918 34 H 4.161077 4.787424 5.732192 0.972174 3.181398 35 H 2.842372 2.270595 6.225243 3.355502 4.123210 36 H 2.456182 7.211427 10.626208 6.064424 6.843633 37 H 4.434247 8.667355 11.355543 6.574603 7.217440 38 H 6.781113 10.749804 12.675709 7.977865 8.713870 39 H 7.115224 9.737466 9.805911 5.812626 7.433479 40 H 4.912359 7.368147 8.028575 3.656086 5.614845 41 H 6.573998 4.512183 2.589265 2.239646 3.708514 42 H 8.868343 4.502383 2.591688 5.980163 6.046545 43 H 7.344752 2.553842 4.505050 5.759923 5.404807 44 H 4.135810 2.329999 6.124307 3.358677 2.077349 45 H 3.526236 3.860520 6.737923 2.721043 2.040443 46 H 4.215343 4.656483 5.524662 2.599154 5.152863 47 H 3.474415 4.393255 6.614860 3.929795 5.952885 48 H 4.613714 3.486332 4.916990 3.333111 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436386 6.398721 0.000000 9 N 9.100663 11.175416 7.627124 0.000000 10 C 1.319702 1.359452 5.716830 9.863431 0.000000 11 C 2.204624 1.319010 5.631358 11.256515 2.085747 12 C 2.431240 3.600223 3.344638 9.973134 3.468411 13 C 3.306402 4.366738 2.962403 9.985079 4.271130 14 C 4.622079 5.864335 2.476476 10.042620 5.717521 15 C 5.742160 6.868058 3.183287 10.375390 6.750393 16 C 4.726284 6.417829 1.301853 8.886861 5.984803 17 C 6.033293 8.042584 2.304956 7.760770 7.351787 18 C 5.232270 7.346795 1.379421 6.863855 6.534463 19 C 8.173211 10.307403 6.484836 1.159361 9.022269 20 C 5.595431 7.824898 2.463133 5.389185 6.814850 21 C 6.471220 8.728904 3.725673 4.831382 7.652958 22 C 7.183361 9.437170 4.870684 3.508398 8.254232 23 C 7.121620 9.322983 5.081257 2.595482 8.092781 24 C 6.330741 8.476978 4.247753 3.511521 7.298116 25 C 5.517758 7.689112 2.868501 4.834466 6.619248 26 C 4.024354 4.287819 4.429087 11.333669 4.617030 27 C 4.372395 4.324781 5.201064 11.518747 4.693300 28 C 5.442096 4.869223 6.552432 12.836606 5.519271 29 C 6.135271 5.351701 7.218099 13.914616 6.206418 30 C 5.893334 5.317951 6.687393 13.771188 6.148708 31 C 4.906091 4.807187 5.354911 12.545093 5.404219 32 H 2.098214 2.150214 6.342857 9.564090 1.080493 33 H 3.232649 2.146600 6.114368 12.199562 3.145692 34 H 3.202228 4.927489 1.966937 8.146776 4.305323 35 H 5.104494 6.116482 3.317561 10.935907 6.145196 36 H 6.901387 8.940237 3.346979 7.715121 8.209268 37 H 6.826986 9.047493 4.063649 5.635275 8.037914 38 H 7.997750 10.237941 5.828312 3.487436 9.038854 39 H 6.603358 8.626139 4.888788 3.493177 7.444660 40 H 5.139295 7.188654 2.523413 5.649303 6.209835 41 H 4.155188 4.372983 4.953634 10.722325 4.479335 42 H 7.073281 6.061234 8.293276 14.919001 7.018067 43 H 6.690717 6.008201 7.443076 14.676152 6.926336 44 H 3.255772 3.979196 4.044515 10.890358 4.123807 45 H 2.502197 4.191026 2.731033 9.126945 3.740115 46 H 5.628952 6.876466 3.004062 9.653213 6.615561 47 H 6.645646 7.868862 3.484525 10.566687 7.719456 48 H 6.080897 6.860940 4.186632 11.334625 6.941921 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762292 2.551280 1.564316 0.000000 15 C 5.832532 3.921638 2.558873 1.535388 0.000000 16 C 5.436217 2.965920 2.521942 1.506184 2.487804 17 C 7.210457 4.769486 4.812003 3.916855 4.687003 18 C 6.649011 4.352014 4.261482 3.669976 4.361558 19 C 10.301132 8.900607 8.905051 8.915000 9.277661 20 C 7.345711 5.317529 5.269166 4.933198 5.495956 21 C 8.312706 6.334485 6.497555 6.138750 6.788598 22 C 9.181250 7.409104 7.562018 7.335804 7.902922 23 C 9.185240 7.609009 7.601138 7.532383 7.942867 24 C 8.317233 6.786418 6.583914 6.592426 6.877382 25 C 7.354810 5.599120 5.334696 5.232525 5.566727 26 C 3.216466 2.511380 1.526214 2.538026 3.006608 27 C 3.576538 3.563398 2.531939 3.630149 3.686231 28 C 4.216917 4.698323 3.806014 4.781102 4.692894 29 C 4.543108 5.059325 4.349490 5.134536 5.135800 30 C 4.259471 4.380693 3.848675 4.428380 4.669336 31 C 3.604038 3.107281 2.563102 3.124892 3.632414 32 H 3.128628 4.454069 5.201106 6.624737 7.603783 33 H 1.080631 2.860859 3.519084 4.817731 5.829456 34 H 4.300693 2.633961 1.925157 2.514950 3.107313 35 H 4.893980 2.756403 2.167181 1.092588 2.155763 36 H 8.136143 5.727755 5.871012 4.953767 5.687187 37 H 8.550368 6.477477 6.781766 6.302597 7.069203 38 H 10.009048 8.260528 8.517910 8.265967 8.884863 39 H 8.570473 7.253257 6.931576 7.069093 7.214382 40 H 6.821130 5.133806 4.631679 4.609487 4.785493 41 H 3.857949 3.799342 2.721947 3.871902 3.835831 42 H 5.366763 6.103511 5.432286 6.186892 6.105132 43 H 4.927938 5.063785 4.697642 5.102191 5.382960 44 H 2.751293 1.090912 2.188850 2.817117 4.234471 45 H 3.312672 1.090596 2.180958 2.755734 4.191774 46 H 5.994960 4.213038 2.775190 2.167290 1.091779 47 H 6.796046 4.718853 3.511429 2.173522 1.092623 48 H 5.799533 4.243879 2.822652 2.173365 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615143 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716974 3.036162 2.503733 3.720637 1.399606 22 C 5.972831 4.412453 3.775678 2.454073 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793710 24 C 5.537281 4.937725 3.764166 2.455450 2.420118 25 C 4.154423 3.755277 2.486270 3.722422 1.399143 26 C 3.866664 6.242888 5.754612 10.281929 6.760438 27 C 4.885347 7.247014 6.567745 10.532133 7.383047 28 C 6.141401 8.539979 7.921680 11.870663 8.765019 29 C 6.585694 8.989287 8.557561 12.909186 9.551821 30 C 5.872034 8.206547 7.956219 12.714924 9.086099 31 C 4.524481 6.840040 6.597476 11.468009 7.751224 32 H 6.774313 7.957653 7.052839 8.817767 7.121559 33 H 5.701591 7.617253 7.188100 11.214170 8.035751 34 H 2.487024 4.230357 3.210628 7.090606 3.800892 35 H 2.119609 4.263431 4.327903 9.794814 5.699086 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822166 2.755151 2.728328 4.586171 2.159835 38 H 6.860847 5.079867 4.649978 2.672740 3.404138 39 H 6.179307 5.874426 4.633319 2.675161 3.403462 40 H 3.774504 4.019703 2.683993 4.596740 2.149219 41 H 4.908746 7.154322 6.300318 9.778809 6.929021 42 H 7.651473 10.057414 9.635884 13.929377 10.624354 43 H 6.513396 8.760470 8.651380 13.601942 9.856088 44 H 3.364958 5.100240 4.956960 9.801723 6.065842 45 H 2.568501 3.917424 3.500300 8.041164 4.420141 46 H 2.772270 4.813588 4.207721 8.592626 5.106692 47 H 2.698932 4.504260 4.415919 9.460096 5.607690 48 H 3.440136 5.718218 5.414469 10.252815 6.540380 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013344 9.053800 9.017378 7.926550 6.721302 27 C 8.694440 9.601440 9.366917 8.164318 7.084945 28 C 10.077667 10.985427 10.729315 9.507191 8.451344 29 C 10.826241 11.833650 11.705047 10.538844 9.401720 30 C 10.295047 11.402335 11.435762 10.363480 9.137730 31 C 8.936955 10.068071 10.160362 9.137815 7.880383 32 H 7.866732 8.298200 8.033218 7.295550 6.809996 33 H 9.035104 9.989350 10.047219 9.157417 8.112806 34 H 5.114274 5.997744 5.838531 4.730259 3.554164 35 H 6.792631 8.061671 8.388934 7.537086 6.164092 36 H 2.942394 4.260638 5.270332 5.276470 4.277083 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870663 3.405180 2.154723 1.084021 2.148196 40 H 3.393443 3.871320 3.392269 2.143892 1.083593 41 H 8.259334 9.051469 8.684881 7.429735 6.452030 42 H 11.904664 12.901160 12.745067 11.559501 10.443921 43 H 11.017396 12.176836 12.294168 11.268704 10.010344 44 H 7.000579 8.155001 8.480592 7.728944 6.503478 45 H 5.335908 6.428326 6.731706 6.032311 4.856096 46 H 6.466301 7.451890 7.321327 6.158945 4.928239 47 H 6.815227 7.969925 8.110026 7.133855 5.818999 48 H 7.846044 8.947725 8.940578 7.825817 6.543764 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593564 5.534354 6.330483 7.105614 7.152855 33 H 3.019783 3.469968 3.845140 3.858326 3.447584 34 H 3.197825 3.606700 4.991607 5.875735 5.636247 35 H 2.754180 4.036327 4.995206 5.050252 4.094283 36 H 7.295974 8.321792 9.609462 10.027796 9.200217 37 H 8.305083 9.126370 10.494383 11.127899 10.472535 38 H 10.023845 10.615978 12.000507 12.818278 12.341294 39 H 8.158833 8.213208 9.504275 10.629230 10.594855 40 H 5.918582 6.168090 7.513219 8.512950 8.339928 41 H 2.144864 1.081634 2.146938 3.403003 3.867633 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975958 4.909026 4.966075 4.040700 45 H 3.460738 4.470272 5.690245 6.117328 5.424887 46 H 3.333222 3.681706 4.778964 5.486074 5.257823 47 H 4.013775 4.746854 5.674717 6.000383 5.437278 48 H 2.671087 3.207115 3.963385 4.282210 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445917 0.000000 33 H 2.996490 4.159735 0.000000 34 H 4.437077 4.940133 4.869722 0.000000 35 H 2.818412 7.125874 4.747588 3.513630 0.000000 36 H 7.836496 8.765767 8.550640 5.269032 5.208829 37 H 9.093248 8.317969 9.210085 5.642284 6.802844 38 H 10.992926 9.038572 10.823504 7.017106 8.929199 39 H 9.444456 7.353195 9.433094 5.014676 8.076472 40 H 7.139824 6.469228 7.534997 2.781726 5.624268 41 H 3.366509 5.177393 4.032945 3.162781 4.519466 42 H 3.386876 7.870652 4.620469 6.928484 6.058370 43 H 2.134827 7.948886 3.989413 6.558163 4.566269 44 H 2.807692 5.157418 2.724681 3.622857 2.577272 45 H 4.108365 4.585925 3.808684 2.526589 3.065614 46 H 4.264092 7.361910 6.146348 2.675821 3.060784 47 H 4.441075 8.569698 6.762604 3.924972 2.517526 48 H 3.087267 7.838000 5.632246 3.766527 2.474369 36 37 38 39 40 36 H 0.000000 37 H 2.338918 0.000000 38 H 4.728214 2.460337 0.000000 39 H 6.286961 4.955022 4.298850 0.000000 40 H 4.741859 4.295193 4.955271 2.475047 0.000000 41 H 8.230033 8.803070 10.088281 7.376085 5.490736 42 H 11.091922 12.211051 13.890098 11.609644 9.535626 43 H 9.704484 11.110629 13.083699 11.552919 9.254515 44 H 5.990886 6.998245 8.950606 8.256168 6.085150 45 H 4.823644 5.433689 7.239527 6.611003 4.565592 46 H 5.825016 6.905016 8.480399 6.379166 4.037530 47 H 5.396763 7.009148 8.906354 7.543296 5.144481 48 H 6.716259 8.127396 9.939376 8.087551 5.699669 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457459 5.962423 4.521262 0.000000 45 H 4.539022 7.172131 6.078912 1.773605 0.000000 46 H 3.520154 6.447668 6.092945 4.761685 4.400299 47 H 4.914612 6.921821 6.018953 4.921169 4.846924 48 H 3.562719 5.185054 4.589832 4.430094 4.751004 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989752844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565253235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000015 0.000003 -0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1619 1402. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000117 0.000000196 -0.000000124 2 9 0.000000217 0.000000884 0.000000608 3 9 -0.000000222 0.000001033 0.000000153 4 8 0.000000036 0.000000113 -0.000000168 5 7 0.000000195 0.000000032 0.000000370 6 7 0.000000431 -0.000000565 0.000000247 7 7 0.000000322 -0.000000334 0.000001034 8 7 -0.000000424 0.000000024 0.000000025 9 7 -0.000000106 -0.000001707 -0.000001121 10 6 0.000000527 -0.000000096 0.000000395 11 6 0.000000346 0.000000335 0.000000601 12 6 0.000000124 0.000000180 0.000000572 13 6 -0.000000038 0.000000328 0.000000140 14 6 -0.000000074 0.000000346 0.000000107 15 6 -0.000000359 0.000000752 -0.000000172 16 6 -0.000000088 0.000000207 -0.000000084 17 6 0.000000188 -0.000000264 -0.000000060 18 6 -0.000000027 -0.000000457 -0.000000336 19 6 -0.000000166 -0.000001760 -0.000001097 20 6 -0.000000057 -0.000000624 -0.000000405 21 6 0.000000092 -0.000001108 -0.000000310 22 6 0.000000124 -0.000001332 -0.000000937 23 6 -0.000000395 -0.000001134 -0.000000432 24 6 -0.000000239 -0.000001085 -0.000000400 25 6 -0.000000356 -0.000000565 -0.000000719 26 6 -0.000000113 0.000000546 0.000000410 27 6 0.000000225 0.000000585 -0.000000127 28 6 -0.000000097 0.000000812 0.000000181 29 6 -0.000000094 0.000001153 0.000000476 30 6 0.000000072 0.000001140 0.000000519 31 6 -0.000000182 0.000001162 0.000000444 32 1 0.000000626 -0.000000696 0.000000529 33 1 0.000000404 0.000000303 0.000000893 34 1 -0.000000162 -0.000000127 0.000000061 35 1 -0.000000045 0.000000806 0.000000163 36 1 -0.000000001 -0.000000336 -0.000000239 37 1 0.000000079 -0.000000917 -0.000000312 38 1 0.000000018 -0.000001416 -0.000000646 39 1 -0.000000203 -0.000001075 -0.000001014 40 1 -0.000000270 -0.000000539 -0.000000653 41 1 -0.000000102 0.000000375 -0.000000062 42 1 -0.000000085 0.000001307 0.000000559 43 1 0.000000186 0.000001308 0.000000778 44 1 0.000000338 0.000000270 0.000000593 45 1 0.000000283 -0.000000084 0.000000386 46 1 -0.000000279 0.000000440 -0.000000400 47 1 -0.000000404 0.000000698 -0.000000253 48 1 -0.000000363 0.000000886 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000422 RMS 0.000000104 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= -9.09D-11 DEPred=-4.34D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00036 0.00048 0.00216 0.00420 Eigenvalues --- 0.00493 0.00628 0.00725 0.00756 0.00914 Eigenvalues --- 0.01447 0.01475 0.01548 0.01630 0.01767 Eigenvalues --- 0.01820 0.01903 0.01985 0.02017 0.02056 Eigenvalues --- 0.02117 0.02133 0.02151 0.02230 0.02244 Eigenvalues --- 0.02269 0.02368 0.02509 0.02530 0.02613 Eigenvalues --- 0.02829 0.03029 0.03076 0.03689 0.04137 Eigenvalues --- 0.04301 0.04690 0.04848 0.04992 0.05084 Eigenvalues --- 0.05272 0.05552 0.05573 0.06385 0.06659 Eigenvalues --- 0.07417 0.07763 0.08121 0.08325 0.09401 Eigenvalues --- 0.10462 0.11369 0.12607 0.12817 0.13320 Eigenvalues --- 0.13739 0.14352 0.14787 0.14864 0.15068 Eigenvalues --- 0.15375 0.15485 0.15635 0.15739 0.15857 Eigenvalues --- 0.16039 0.16523 0.16958 0.17378 0.18549 Eigenvalues --- 0.19337 0.20041 0.20232 0.20919 0.21479 Eigenvalues --- 0.21950 0.22364 0.22665 0.22909 0.23359 Eigenvalues --- 0.23514 0.24060 0.24590 0.25572 0.25922 Eigenvalues --- 0.26339 0.26658 0.28790 0.29169 0.29316 Eigenvalues --- 0.29938 0.30995 0.31514 0.32277 0.32767 Eigenvalues --- 0.32914 0.33499 0.33696 0.34145 0.34592 Eigenvalues --- 0.34639 0.34831 0.35207 0.35477 0.35538 Eigenvalues --- 0.35614 0.35884 0.36057 0.36219 0.36559 Eigenvalues --- 0.36743 0.37029 0.37787 0.38269 0.39600 Eigenvalues --- 0.40479 0.41106 0.41233 0.42807 0.43121 Eigenvalues --- 0.43488 0.44738 0.45172 0.45848 0.46722 Eigenvalues --- 0.47166 0.47393 0.47749 0.48806 0.49976 Eigenvalues --- 0.50449 0.52117 0.52920 0.54650 0.56431 Eigenvalues --- 0.59641 0.63939 1.25166 Eigenvalue 1 is 6.47D-07 Eigenvector: D13 D39 D50 D41 D15 1 0.21215 0.18916 -0.18699 0.18131 0.17723 D52 D48 D65 D67 D76 1 -0.17586 -0.17541 -0.17512 -0.17372 -0.16862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 215 214 213 212 211 RFO step: Lambda=-7.11820059D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.58415 0.23554 -0.01014 0.19434 -0.00389 Iteration 1 RMS(Cart)= 0.00004497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.148898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988538 7.925095 6.666734 2 9 0 -2.032067 10.800203 2.837397 3 9 0 2.387608 9.510066 -0.021477 4 8 0 1.075893 8.398659 4.442602 5 7 0 1.120354 11.153787 5.092957 6 7 0 2.125825 10.890878 5.957495 7 7 0 2.739761 12.499664 4.489669 8 7 0 -0.505171 7.357810 6.483470 9 7 0 3.779341 4.284882 11.994645 10 6 0 3.068412 11.722493 5.555550 11 6 0 1.508229 12.107763 4.225984 12 6 0 -0.107239 10.392663 5.135221 13 6 0 -0.066065 9.168008 4.179967 14 6 0 -1.360517 8.308937 4.362930 15 6 0 -1.357724 7.090966 3.428076 16 6 0 -1.491134 7.853072 5.792517 17 6 0 -2.205386 7.240652 8.035358 18 6 0 -0.886402 7.012494 7.763399 19 6 0 2.993036 4.750090 11.280906 20 6 0 0.113067 6.438028 8.683197 21 6 0 -0.104068 6.415709 10.065675 22 6 0 0.834602 5.860841 10.920545 23 6 0 2.016628 5.324518 10.398239 24 6 0 2.249200 5.351345 9.019395 25 6 0 1.301660 5.905015 8.172562 26 6 0 0.048611 9.657471 2.738922 27 6 0 1.174533 9.344523 1.979861 28 6 0 1.292214 9.826333 0.686054 29 6 0 0.322380 10.622768 0.099422 30 6 0 -0.806454 10.941962 0.845719 31 6 0 -0.921970 10.458254 2.137374 32 1 0 4.026229 11.775120 6.052826 33 1 0 0.868666 12.478531 3.437788 34 1 0 0.945588 7.984811 5.312586 35 1 0 -2.220471 8.939528 4.125060 36 1 0 -2.753233 7.027844 8.941026 37 1 0 -1.004697 6.851676 10.484414 38 1 0 0.662230 5.848775 11.990665 39 1 0 3.167351 4.937805 8.618039 40 1 0 1.476196 5.923372 7.103274 41 1 0 1.956044 8.733200 2.410506 42 1 0 0.450915 10.982985 -0.913984 43 1 0 -1.596954 11.561159 0.438705 44 1 0 -0.943529 11.046094 4.882755 45 1 0 -0.223633 10.055644 6.165886 46 1 0 -0.469915 6.482150 3.610058 47 1 0 -2.246656 6.478316 3.596260 48 1 0 -1.352111 7.411050 2.383728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883125 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657319 4.243054 4.783703 0.000000 5 N 5.457492 3.892342 5.519527 2.831196 0.000000 6 N 5.954460 5.199163 6.141928 3.099744 1.351858 7 N 7.647202 5.328087 5.423296 4.425937 2.190393 8 N 2.553920 5.241691 7.437385 2.783571 4.357212 9 N 9.351042 12.652157 13.176746 9.014719 10.093829 10 C 7.234749 5.852679 6.038340 4.031954 2.081429 11 C 6.608546 4.021390 5.055914 3.740493 1.346164 12 C 4.091003 3.025069 5.796099 2.419829 1.445020 13 C 4.033570 2.886472 4.877463 1.401764 2.486858 14 C 2.846980 2.997439 5.891874 2.439363 3.844585 15 C 3.720783 3.816030 5.637284 2.943096 5.041747 16 C 1.735414 4.208435 7.182812 2.951197 4.266612 17 C 1.718989 6.302321 9.547692 5.001567 5.918691 18 C 2.540569 6.318606 8.806889 4.098749 5.320586 19 C 8.194539 11.538994 12.278752 7.984353 9.099725 20 C 3.987160 7.602865 9.506960 4.770090 6.011892 21 C 4.706507 8.671158 10.841316 6.078104 6.976856 22 C 6.080498 9.897089 11.638578 6.961500 7.877672 23 C 6.763048 10.175529 11.235075 6.767935 7.932825 24 C 6.292306 9.286356 9.952461 5.622260 7.096446 25 C 4.975343 7.971235 9.017646 4.492420 6.088223 26 C 5.258621 2.375869 3.621110 2.354239 2.988156 27 C 6.427497 3.624452 2.346126 2.639978 3.601074 28 C 7.596583 4.077688 1.341832 4.024512 4.605699 29 C 7.833850 3.615440 2.349019 4.937373 5.084696 30 C 6.909934 2.342862 3.606160 4.790531 4.668671 31 C 5.585937 1.356199 4.063619 3.680688 3.659279 32 H 8.025368 6.927654 6.686756 4.764220 3.122741 33 H 6.785123 3.404630 4.804736 4.206893 2.134918 34 H 4.161085 4.787423 5.732194 0.972174 3.181382 35 H 2.842377 2.270614 6.225245 3.355501 4.123213 36 H 2.456183 7.211454 10.626200 6.064418 6.843663 37 H 4.434246 8.667366 11.355550 6.574611 7.217466 38 H 6.781110 10.749800 12.675706 7.977862 8.713863 39 H 7.115227 9.737427 9.805855 5.812571 7.433359 40 H 4.912363 7.368113 8.028519 3.656017 5.614734 41 H 6.573994 4.512180 2.589268 2.239642 3.708526 42 H 8.868360 4.502384 2.591687 5.980163 6.046541 43 H 7.344781 2.553840 4.505051 5.759923 5.404792 44 H 4.135852 2.329993 6.124324 3.358676 2.077353 45 H 3.526299 3.860524 6.737930 2.721043 2.040441 46 H 4.215308 4.656492 5.524650 2.599165 5.152877 47 H 3.474388 4.393248 6.614826 3.929802 5.952889 48 H 4.613705 3.486332 4.916948 3.333097 5.240332 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436367 6.398710 0.000000 9 N 9.100576 11.175332 7.627122 0.000000 10 C 1.319702 1.359452 5.716816 9.863338 0.000000 11 C 2.204623 1.319010 5.631347 11.256443 2.085748 12 C 2.431240 3.600223 3.344616 9.973074 3.468412 13 C 3.306398 4.366751 2.962390 9.985052 4.271132 14 C 4.622082 5.864345 2.476478 10.042621 5.717527 15 C 5.742161 6.868070 3.183313 10.375435 6.750398 16 C 4.726296 6.417843 1.301854 8.886860 5.984817 17 C 6.033328 8.042612 2.304955 7.760766 7.351822 18 C 5.232271 7.346795 1.379420 6.863852 6.534465 19 C 8.173129 10.307325 6.484832 1.159361 9.022183 20 C 5.595402 7.824873 2.463132 5.389183 6.814823 21 C 6.471221 8.728902 3.725672 4.831379 7.652961 22 C 7.183341 9.437149 4.870682 3.508394 8.254213 23 C 7.121551 9.322921 5.081256 2.595480 8.092711 24 C 6.330630 8.476883 4.247750 3.511522 7.298004 25 C 5.517663 7.689034 2.868499 4.834465 6.619155 26 C 4.024341 4.287828 4.429080 11.333643 4.617023 27 C 4.372384 4.324811 5.201050 11.518719 4.693300 28 C 5.442082 4.869248 6.552421 12.836577 5.519265 29 C 6.135252 5.351704 7.218092 13.914586 6.206401 30 C 5.893312 5.317937 6.687387 13.771157 6.148684 31 C 4.906072 4.807174 5.354906 12.545064 5.404200 32 H 2.098215 2.150215 6.342844 9.563987 1.080494 33 H 3.232648 2.146601 6.114359 12.199497 3.145694 34 H 3.202201 4.927490 1.966926 8.146750 4.305308 35 H 5.104496 6.116488 3.317557 10.935897 6.145200 36 H 6.901427 8.940268 3.346976 7.715113 8.209307 37 H 6.827028 9.047525 4.063651 5.635269 8.037959 38 H 7.997753 10.237940 5.828312 3.487429 9.038859 39 H 6.603207 8.626006 4.888786 3.493180 7.444502 40 H 5.139157 7.188543 2.523407 5.649305 6.209702 41 H 4.155181 4.373029 4.953616 10.722297 4.479345 42 H 7.073262 6.061238 8.293269 14.918971 7.018051 43 H 6.690695 6.008177 7.443071 14.676120 6.926310 44 H 3.255778 3.979197 4.044488 10.890293 4.123813 45 H 2.502198 4.191020 2.731012 9.126879 3.740114 46 H 5.628962 6.876497 3.004084 9.653261 6.615579 47 H 6.645655 7.868874 3.484575 10.566772 7.719466 48 H 6.080876 6.860933 4.186648 11.334657 6.941902 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335068 1.553701 0.000000 14 C 4.762304 2.551285 1.564316 0.000000 15 C 5.832546 3.921640 2.558872 1.535387 0.000000 16 C 5.436230 2.965928 2.521943 1.506184 2.487807 17 C 7.210481 4.769506 4.812009 3.916856 4.687002 18 C 6.649009 4.352006 4.261475 3.669977 4.361574 19 C 10.301064 8.900550 8.905023 8.914999 9.277701 20 C 7.345687 5.317501 5.269152 4.933199 5.495985 21 C 8.312699 6.334474 6.497550 6.138752 6.788619 22 C 9.181228 7.409079 7.562007 7.335805 7.902948 23 C 9.185184 7.608960 7.601114 7.532384 7.942906 24 C 8.317151 6.786348 6.583877 6.592426 6.877429 25 C 7.354742 5.599056 5.334661 5.232525 5.566771 26 C 3.216484 2.511383 1.526216 2.538028 3.006603 27 C 3.576579 3.563402 2.531938 3.630143 3.686214 28 C 4.216953 4.698327 3.806014 4.781097 4.692876 29 C 4.543123 5.059327 4.349490 5.134536 5.135788 30 C 4.259465 4.380691 3.848675 4.428383 4.669329 31 C 3.604031 3.107278 2.563103 3.124898 3.632413 32 H 3.128630 4.454071 5.201106 6.624742 7.603786 33 H 1.080631 2.860859 3.519108 4.817745 5.829474 34 H 4.300698 2.633943 1.925155 2.514960 3.107343 35 H 4.893987 2.756406 2.167184 1.092588 2.155760 36 H 8.136169 5.727778 5.871018 4.953768 5.687183 37 H 8.550391 6.477491 6.781775 6.302601 7.069214 38 H 10.009041 8.260516 8.517906 8.265969 8.884885 39 H 8.570363 7.253168 6.931527 7.069092 7.214438 40 H 6.821034 5.133718 4.631625 4.609484 4.785546 41 H 3.858001 3.799346 2.721944 3.871891 3.835811 42 H 5.366779 6.103515 5.432287 6.186893 6.105119 43 H 4.927923 5.063782 4.697642 5.102196 5.382955 44 H 2.751291 1.090912 2.188849 2.817113 4.234464 45 H 3.312667 1.090597 2.180963 2.755747 4.191787 46 H 5.994993 4.213048 2.775198 2.167289 1.091778 47 H 6.796057 4.718858 3.511429 2.173522 1.092623 48 H 5.799531 4.243870 2.822638 2.173364 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736840 6.615140 5.704504 0.000000 20 C 3.596087 2.537543 1.474781 4.229828 0.000000 21 C 4.716974 3.036158 2.503732 3.720636 1.399604 22 C 5.972831 4.412450 3.775676 2.454071 2.420637 23 C 6.317488 5.203862 4.268398 1.436120 2.793710 24 C 5.537281 4.937728 3.764166 2.455449 2.420119 25 C 4.154424 3.755279 2.486270 3.722420 1.399144 26 C 3.866667 6.242896 5.754608 10.281902 6.760427 27 C 4.885341 7.247011 6.567733 10.532104 7.383030 28 C 6.141396 8.539978 7.921670 11.870632 8.765004 29 C 6.585695 8.989293 8.557556 12.909157 9.551809 30 C 5.872038 8.206559 7.956218 12.714894 9.086088 31 C 4.524488 6.840054 6.597475 11.467981 7.751214 32 H 6.774328 7.957692 7.052844 8.817673 7.121534 33 H 5.701603 7.617271 7.188097 11.214109 8.035728 34 H 2.487027 4.230354 3.210618 7.090579 3.800874 35 H 2.119607 4.263430 4.327899 9.794804 5.699080 36 H 3.490989 1.079657 2.207284 6.609298 2.937693 37 H 4.822169 2.755146 2.728329 4.586168 2.159835 38 H 6.860847 5.079862 4.649977 2.672737 3.404136 39 H 6.179307 5.874430 4.633320 2.675160 3.403463 40 H 3.774502 4.019708 2.683993 4.596739 2.149220 41 H 4.908733 7.154311 6.300300 9.778778 6.928999 42 H 7.651475 10.057421 9.635880 13.929347 10.624343 43 H 6.513403 8.760486 8.651380 13.601911 9.856079 44 H 3.364956 5.100253 4.956945 9.801660 6.065808 45 H 2.568518 3.917454 3.500295 8.041100 4.420109 46 H 2.772263 4.813571 4.207727 8.592669 5.106716 47 H 2.698947 4.504271 4.415958 9.460176 5.607749 48 H 3.440138 5.718219 5.414479 10.252843 6.540399 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408038 1.399153 0.000000 24 C 2.786655 2.423849 1.398578 0.000000 25 C 2.412625 2.787742 2.408692 1.386186 0.000000 26 C 8.013341 9.053791 9.017356 7.926516 6.721272 27 C 8.694433 9.601428 9.366891 8.164277 7.084908 28 C 10.077661 10.985414 10.729289 9.507150 8.451309 29 C 10.826237 11.833639 11.705023 10.538807 9.401690 30 C 10.295042 11.402323 11.435738 10.363445 9.137702 31 C 8.936951 10.068061 10.160339 9.137782 7.880356 32 H 7.866740 8.298185 8.033143 7.295427 6.809897 33 H 9.035093 9.989326 10.047169 9.157347 8.112748 34 H 5.114266 5.997730 5.838506 4.730220 3.554124 35 H 6.792623 8.061663 8.388926 7.537078 6.164085 36 H 2.942383 4.260629 5.270329 5.276470 4.277084 37 H 1.084685 2.134242 3.386450 3.871063 3.400017 38 H 2.148072 1.083981 2.155240 3.405049 3.871685 39 H 3.870663 3.405179 2.154721 1.084021 2.148196 40 H 3.393442 3.871319 3.392269 2.143892 1.083594 41 H 8.259324 9.051455 8.684852 7.429690 6.451987 42 H 11.904660 12.901149 12.745042 11.559465 10.443891 43 H 11.017392 12.176825 12.294144 11.268671 10.010318 44 H 7.000558 8.154968 8.480538 7.728873 6.503414 45 H 5.335894 6.428297 6.731651 6.032234 4.856026 46 H 6.466317 7.451913 7.321366 6.158996 4.928286 47 H 6.815272 7.969980 8.110103 7.133946 5.819086 48 H 7.846058 8.947743 8.940604 7.825849 6.543794 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823776 2.428194 1.385288 0.000000 30 C 2.442390 2.786108 2.382127 1.390364 0.000000 31 C 1.394683 2.379187 2.721812 2.393474 1.384084 32 H 5.593554 5.534349 6.330470 7.105591 7.152827 33 H 3.019816 3.470031 3.845204 3.858364 3.447593 34 H 3.197828 3.606701 4.991608 5.875737 5.636248 35 H 2.754188 4.036330 4.995212 5.050263 4.094296 36 H 7.295982 8.321789 9.609461 10.027803 9.200231 37 H 8.305094 9.126377 10.494391 11.127908 10.472544 38 H 10.023843 10.615974 12.000503 12.818275 12.341289 39 H 8.158786 8.213153 9.504221 10.629181 10.594809 40 H 5.918535 6.168033 7.513165 8.512905 8.339887 41 H 2.144863 1.081634 2.146938 3.403004 3.867633 42 H 3.906733 3.403310 2.146101 1.083175 2.163149 43 H 3.409239 3.869080 3.379067 2.163223 1.083493 44 H 2.740188 3.975968 4.909038 4.966085 4.040704 45 H 3.460743 4.470276 5.690249 6.117332 5.424889 46 H 3.333228 3.681702 4.778960 5.486075 5.257828 47 H 4.013764 4.746833 5.674691 6.000358 5.437259 48 H 2.671065 3.207079 3.963350 4.282184 3.889800 31 32 33 34 35 31 C 0.000000 32 H 6.445896 0.000000 33 H 2.996494 4.159737 0.000000 34 H 4.437078 4.940116 4.869734 0.000000 35 H 2.818427 7.125877 4.747595 3.513635 0.000000 36 H 7.836512 8.765811 8.550659 5.269026 5.208829 37 H 9.093257 8.318022 9.210099 5.642288 6.802839 38 H 10.992922 9.038583 10.823492 7.017099 8.929192 39 H 9.444412 7.353017 9.433000 5.014628 8.076464 40 H 7.139783 6.469085 7.534918 2.781660 5.624260 41 H 3.366508 5.177397 4.033015 3.162780 4.519464 42 H 3.386877 7.870628 4.620508 6.928486 6.058381 43 H 2.134825 7.948856 3.989405 6.558163 4.566283 44 H 2.807693 5.157425 2.724675 3.622840 2.577267 45 H 4.108368 4.585925 3.808677 2.526568 3.065624 46 H 4.264101 7.361926 6.146387 2.675862 3.060782 47 H 4.441063 8.569711 6.762613 3.925013 2.517514 48 H 3.087258 7.837979 5.632252 3.766541 2.474374 36 37 38 39 40 36 H 0.000000 37 H 2.338901 0.000000 38 H 4.728202 2.460335 0.000000 39 H 6.286963 4.955022 4.298849 0.000000 40 H 4.741863 4.295193 4.955270 2.475048 0.000000 41 H 8.230020 8.803074 10.088276 7.376025 5.490670 42 H 11.091931 12.211060 13.890095 11.609594 9.535581 43 H 9.704504 11.110638 13.083693 11.552875 9.254478 44 H 5.990904 6.998248 8.950585 8.256080 6.085067 45 H 4.823676 5.433705 7.239513 6.610907 4.565499 46 H 5.824993 6.905021 8.480418 6.379230 4.037590 47 H 5.396770 7.009175 8.906401 7.543402 5.144583 48 H 6.716260 8.127404 9.939392 8.087590 5.699703 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950672 2.521471 0.000000 44 H 4.457467 5.962435 4.521265 0.000000 45 H 4.539023 7.172136 6.078914 1.773603 0.000000 46 H 3.520146 6.447666 6.092950 4.761686 4.400315 47 H 4.914591 6.921793 6.018934 4.921159 4.846945 48 H 3.562680 5.185029 4.589822 4.430080 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773418 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329290 0.0729438 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5996343659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5571844151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000030 -0.000025 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001148 0.000000454 -0.000000078 2 9 -0.000000701 0.000001168 0.000001483 3 9 -0.000000109 0.000001188 0.000000402 4 8 0.000000909 0.000000356 -0.000000809 5 7 0.000000520 0.000001870 0.000000352 6 7 0.000000620 -0.000002047 0.000000336 7 7 0.000000554 -0.000000043 0.000000167 8 7 -0.000001353 0.000000517 -0.000001385 9 7 -0.000000370 -0.000001661 -0.000001481 10 6 -0.000000717 0.000000702 0.000000896 11 6 0.000000677 -0.000000870 0.000000195 12 6 -0.000000840 -0.000000798 0.000001431 13 6 -0.000000051 0.000001051 0.000000348 14 6 -0.000000351 0.000001154 0.000000455 15 6 -0.000000143 0.000000457 -0.000000096 16 6 0.000000483 -0.000000880 0.000000974 17 6 0.000000909 -0.000000349 -0.000001356 18 6 -0.000000611 0.000000191 0.000000640 19 6 0.000001441 -0.000002695 0.000000520 20 6 0.000001206 -0.000000794 -0.000001957 21 6 0.000000241 -0.000001820 0.000000516 22 6 0.000000660 -0.000001650 -0.000000345 23 6 -0.000002679 0.000000222 -0.000000614 24 6 0.000000061 -0.000001284 -0.000000674 25 6 -0.000001100 0.000000287 -0.000001655 26 6 -0.000000102 0.000000008 0.000002631 27 6 0.000000914 0.000000907 -0.000000733 28 6 -0.000001229 0.000001323 -0.000000577 29 6 0.000000572 0.000000494 0.000001127 30 6 0.000000467 0.000001312 -0.000000900 31 6 0.000000245 0.000000570 -0.000000156 32 1 0.000000458 -0.000000774 0.000000433 33 1 0.000000558 0.000000391 0.000001041 34 1 -0.000000426 -0.000000496 -0.000000035 35 1 -0.000000070 0.000001353 -0.000000219 36 1 -0.000001014 -0.000000580 0.000000595 37 1 -0.000000199 -0.000000750 -0.000000184 38 1 0.000000163 -0.000001275 -0.000000942 39 1 -0.000000142 -0.000001253 -0.000001270 40 1 -0.000000462 -0.000000889 0.000000086 41 1 -0.000000062 0.000000261 -0.000000163 42 1 -0.000000325 0.000001283 0.000001017 43 1 0.000000217 0.000001472 0.000000773 44 1 0.000001001 0.000000827 0.000000458 45 1 0.000000083 -0.000000580 -0.000000479 46 1 0.000000028 0.000000164 -0.000000320 47 1 -0.000000474 0.000000608 -0.000000140 48 1 -0.000000604 0.000000900 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002695 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 0.000002008 RMS 0.000000410 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= 2.13D-10 DEPred=-2.15D-11 R=-9.90D+00 Trust test=-9.90D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00001 0.00084 0.00251 0.00348 0.00505 Eigenvalues --- 0.00547 0.00651 0.00796 0.00879 0.01019 Eigenvalues --- 0.01277 0.01454 0.01537 0.01710 0.01784 Eigenvalues --- 0.01837 0.01924 0.01986 0.02054 0.02068 Eigenvalues --- 0.02110 0.02141 0.02179 0.02239 0.02271 Eigenvalues --- 0.02346 0.02435 0.02562 0.02697 0.02851 Eigenvalues --- 0.02883 0.03081 0.03360 0.03728 0.04339 Eigenvalues --- 0.04539 0.04585 0.04954 0.05134 0.05303 Eigenvalues --- 0.05388 0.05537 0.05854 0.05929 0.07061 Eigenvalues --- 0.07292 0.07625 0.08037 0.08493 0.10213 Eigenvalues --- 0.10466 0.12068 0.12378 0.13163 0.13481 Eigenvalues --- 0.14079 0.14450 0.14691 0.14802 0.15205 Eigenvalues --- 0.15261 0.15497 0.15724 0.15889 0.15904 Eigenvalues --- 0.16265 0.16731 0.17211 0.18138 0.18724 Eigenvalues --- 0.19260 0.19736 0.20295 0.21017 0.21581 Eigenvalues --- 0.22025 0.22183 0.22670 0.22869 0.23217 Eigenvalues --- 0.23733 0.24076 0.24416 0.25311 0.26190 Eigenvalues --- 0.26367 0.27586 0.28325 0.28641 0.29557 Eigenvalues --- 0.30624 0.31079 0.31790 0.32797 0.33070 Eigenvalues --- 0.33835 0.33866 0.34104 0.34232 0.34676 Eigenvalues --- 0.34780 0.34965 0.35254 0.35388 0.35462 Eigenvalues --- 0.35673 0.35834 0.35874 0.36516 0.36702 Eigenvalues --- 0.36841 0.37639 0.37745 0.38354 0.38951 Eigenvalues --- 0.39989 0.40884 0.41954 0.42606 0.43002 Eigenvalues --- 0.43476 0.43737 0.45583 0.46046 0.46732 Eigenvalues --- 0.47442 0.47721 0.47957 0.48734 0.49449 Eigenvalues --- 0.50243 0.51285 0.53035 0.54266 0.56804 Eigenvalues --- 0.58915 0.62127 1.24554 Eigenvalue 1 is 5.37D-06 Eigenvector: D62 D61 D60 D36 D115 1 -0.22156 -0.21033 -0.19657 0.17704 0.17419 D6 D59 D56 D51 D7 1 0.16492 -0.16489 -0.16485 0.15992 0.15894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 216 215 214 213 212 RFO step: Lambda=-8.95409615D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05610 0.47666 0.19999 0.13748 0.12978 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 3.27946 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 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-0.00001 2.03797 D51 -1.06740 0.00000 -0.00001 0.00000 -0.00001 -1.06741 D52 -2.13560 0.00000 -0.00001 0.00000 -0.00002 -2.13562 D53 1.04220 0.00000 -0.00001 0.00000 -0.00001 1.04219 D54 1.00222 0.00000 -0.00003 0.00000 -0.00003 1.00219 D55 3.10028 0.00000 -0.00003 0.00000 -0.00003 3.10025 D56 -1.08979 0.00000 -0.00003 0.00000 -0.00003 -1.08982 D57 -1.13639 0.00000 -0.00003 0.00000 -0.00003 -1.13642 D58 0.96166 0.00000 -0.00003 0.00000 -0.00003 0.96163 D59 3.05478 0.00000 -0.00003 0.00000 -0.00003 3.05475 D60 3.07979 0.00000 -0.00003 0.00000 -0.00003 3.07976 D61 -1.10534 0.00000 -0.00003 0.00000 -0.00003 -1.10537 D62 0.98778 0.00000 -0.00003 0.00000 -0.00003 0.98775 D63 2.36335 0.00000 -0.00003 0.00000 -0.00003 2.36332 D64 -0.79125 0.00000 -0.00003 0.00001 -0.00003 -0.79128 D65 -1.77240 0.00000 -0.00003 0.00000 -0.00003 -1.77244 D66 1.35618 0.00000 -0.00004 0.00001 -0.00003 1.35615 D67 0.30348 0.00000 -0.00003 0.00000 -0.00003 0.30345 D68 -2.85112 0.00000 -0.00003 0.00001 -0.00002 -2.85115 D69 -0.01439 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10202 0.00000 -0.00001 0.00000 -0.00001 3.10202 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82946 0.00000 -0.00001 0.00000 -0.00001 2.82945 D74 -0.31142 0.00000 -0.00001 0.00000 -0.00001 -0.31143 D75 -0.32527 0.00000 -0.00001 0.00000 -0.00001 -0.32528 D76 2.81704 0.00000 -0.00001 0.00000 -0.00001 2.81703 D77 3.12943 0.00000 0.00001 0.00000 0.00001 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01287 0.00000 0.00001 0.00000 0.00001 -0.01287 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00339 0.00000 -0.00001 0.00000 -0.00001 0.00338 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13750 0.00000 -0.00001 0.00000 -0.00001 -3.13751 D85 0.00729 0.00000 -0.00001 0.00000 0.00000 0.00728 D86 3.13870 0.00000 -0.00001 0.00000 -0.00001 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00864 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00001 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00001 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00001 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02492 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00001 0.00000 0.00001 -0.02619 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13263 0.00000 0.00001 0.00000 0.00001 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14069 0.00000 -0.00001 0.00000 -0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 -0.00001 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14119 D114 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.586527D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988517 7.925143 6.666742 2 9 0 -2.032082 10.800175 2.837397 3 9 0 2.387621 9.510126 -0.021473 4 8 0 1.075912 8.398673 4.442600 5 7 0 1.120346 11.153801 5.092951 6 7 0 2.125816 10.890906 5.957495 7 7 0 2.739751 12.499675 4.489648 8 7 0 -0.505163 7.357805 6.483470 9 7 0 3.779327 4.284838 11.994643 10 6 0 3.068397 11.722525 5.555545 11 6 0 1.508223 12.107760 4.225962 12 6 0 -0.107241 10.392667 5.135216 13 6 0 -0.066054 9.168011 4.179965 14 6 0 -1.360501 8.308934 4.362931 15 6 0 -1.357694 7.090952 3.428089 16 6 0 -1.491120 7.853080 5.792521 17 6 0 -2.205375 7.240689 8.035366 18 6 0 -0.886396 7.012504 7.763404 19 6 0 2.993020 4.750052 11.280910 20 6 0 0.113065 6.438020 8.683200 21 6 0 -0.104062 6.415722 10.065682 22 6 0 0.834603 5.860846 10.920554 23 6 0 2.016611 5.324491 10.398247 24 6 0 2.249173 5.351291 9.019400 25 6 0 1.301640 5.904972 8.172564 26 6 0 0.048614 9.657472 2.738921 27 6 0 1.174544 9.344548 1.979859 28 6 0 1.292215 9.826361 0.686053 29 6 0 0.322365 10.622772 0.099419 30 6 0 -0.806476 10.941945 0.845713 31 6 0 -0.921982 10.458237 2.137370 32 1 0 4.026213 11.775162 6.052824 33 1 0 0.868663 12.478514 3.437758 34 1 0 0.945605 7.984809 5.312577 35 1 0 -2.220456 8.939520 4.125049 36 1 0 -2.753231 7.027894 8.941034 37 1 0 -1.004678 6.851717 10.484421 38 1 0 0.662239 5.848803 11.990675 39 1 0 3.167310 4.937723 8.618041 40 1 0 1.476167 5.923304 7.103275 41 1 0 1.956067 8.733239 2.410503 42 1 0 0.450891 10.982992 -0.913986 43 1 0 -1.596986 11.561130 0.438699 44 1 0 -0.943530 11.046096 4.882747 45 1 0 -0.223634 10.055644 6.165879 46 1 0 -0.469866 6.482158 3.610064 47 1 0 -2.246608 6.478283 3.596296 48 1 0 -1.352107 7.411025 2.383737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883079 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657319 4.243055 4.783708 0.000000 5 N 5.457454 3.892349 5.519509 2.831194 0.000000 6 N 5.954425 5.199169 6.141918 3.099746 1.351858 7 N 7.647164 5.328097 5.423248 4.425922 2.190393 8 N 2.553919 5.241683 7.437404 2.783587 4.357225 9 N 9.351045 12.652163 13.176780 9.014735 10.093869 10 C 7.234713 5.852687 6.038320 4.031952 2.081428 11 C 6.608507 4.021399 5.055863 3.740475 1.346164 12 C 4.090965 3.025070 5.796090 2.419830 1.445019 13 C 4.033555 2.886470 4.877464 1.401765 2.486855 14 C 2.846977 2.997425 5.891883 2.439366 3.844580 15 C 3.720797 3.816026 5.637310 2.943094 5.041744 16 C 1.735411 4.208416 7.182824 2.951205 4.266605 17 C 1.718988 6.302290 9.547703 5.001574 5.918672 18 C 2.540569 6.318591 8.806908 4.098763 5.320590 19 C 8.194542 11.539001 12.278790 7.984373 9.099766 20 C 3.987160 7.602859 9.506986 4.770107 6.011913 21 C 4.706509 8.671147 10.841334 6.078115 6.976864 22 C 6.080500 9.897084 11.638603 6.961514 7.877689 23 C 6.763048 10.175533 11.235113 6.767957 7.932863 24 C 6.292305 9.286368 9.952510 5.622293 7.096504 25 C 4.975343 7.971243 9.017690 4.492452 6.088275 26 C 5.258603 2.375871 3.621111 2.354238 2.988154 27 C 6.427492 3.624455 2.346125 2.639981 3.601065 28 C 7.596574 4.077689 1.341832 4.024516 4.605690 29 C 7.833829 3.615441 2.349017 4.937375 5.084695 30 C 6.909904 2.342864 3.606158 4.790534 4.668678 31 C 5.585906 1.356201 4.063618 3.680689 3.659285 32 H 8.025333 6.927662 6.686737 4.764218 3.122740 33 H 6.785083 3.404640 4.804669 4.206871 2.134918 34 H 4.161086 4.787423 5.732198 0.972174 3.181395 35 H 2.842372 2.270588 6.225240 3.355503 4.123207 36 H 2.456180 7.211418 10.626212 6.064428 6.843644 37 H 4.434245 8.667344 11.355556 6.574613 7.217452 38 H 6.781111 10.749788 12.675722 7.977869 8.713866 39 H 7.115226 9.737446 9.805916 5.812609 7.433434 40 H 4.912364 7.368134 8.028579 3.656070 5.614811 41 H 6.574002 4.512183 2.589266 2.239649 3.708514 42 H 8.868337 4.502383 2.591686 5.980165 6.046539 43 H 7.344745 2.553843 4.505049 5.759925 5.404801 44 H 4.135813 2.329995 6.124308 3.358679 2.077348 45 H 3.526255 3.860518 6.737920 2.721040 2.040443 46 H 4.215340 4.656479 5.524661 2.599149 5.152860 47 H 3.474403 4.393256 6.614863 3.929793 5.952884 48 H 4.613706 3.486332 4.916994 3.333113 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436384 6.398720 0.000000 9 N 9.100625 11.175384 7.627123 0.000000 10 C 1.319703 1.359451 5.716831 9.863396 0.000000 11 C 2.204623 1.319010 5.631353 11.256484 2.085747 12 C 2.431240 3.600222 3.344625 9.973100 3.468411 13 C 3.306399 4.366741 2.962397 9.985065 4.271130 14 C 4.622079 5.864335 2.476476 10.042619 5.717523 15 C 5.742158 6.868059 3.183296 10.375408 6.750394 16 C 4.726291 6.417834 1.301852 8.886860 5.984811 17 C 6.033312 8.042594 2.304955 7.760772 7.351806 18 C 5.232278 7.346800 1.379421 6.863855 6.534473 19 C 8.173180 10.307378 6.484835 1.159361 9.022243 20 C 5.595428 7.824897 2.463133 5.389185 6.814852 21 C 6.471231 8.728912 3.725674 4.831383 7.652973 22 C 7.183361 9.437171 4.870685 3.508400 8.254237 23 C 7.121599 9.322968 5.081258 2.595482 8.092765 24 C 6.330703 8.476952 4.247753 3.511519 7.298084 25 C 5.517729 7.689092 2.868501 4.834465 6.619225 26 C 4.024344 4.287818 4.429084 11.333658 4.617024 27 C 4.372383 4.324782 5.201065 11.518744 4.693292 28 C 5.442082 4.869220 6.552433 12.836604 5.519259 29 C 6.135258 5.351695 7.218097 13.914609 6.206406 30 C 5.893323 5.317942 6.687387 13.771176 6.148697 31 C 4.906081 4.807179 5.354905 12.545078 5.404209 32 H 2.098215 2.150215 6.342859 9.564054 1.080494 33 H 3.232648 2.146600 6.114362 12.199532 3.145692 34 H 3.202220 4.927493 1.966940 8.146764 4.305322 35 H 5.104493 6.116477 3.317560 10.935903 6.145194 36 H 6.901410 8.940250 3.346979 7.715127 8.209291 37 H 6.827012 9.047512 4.063650 5.635276 8.037943 38 H 7.997757 10.237947 5.828312 3.487440 9.038866 39 H 6.603302 8.626097 4.888788 3.493174 7.444609 40 H 5.139253 7.188626 2.523415 5.649300 6.209801 41 H 4.155177 4.372991 4.953639 10.722326 4.479331 42 H 7.073267 6.061226 8.293273 14.918997 7.018054 43 H 6.690707 6.008189 7.443069 14.676137 6.926324 44 H 3.255772 3.979193 4.044498 10.890319 4.123806 45 H 2.502199 4.191025 2.731017 9.126904 3.740116 46 H 5.628948 6.876468 3.004075 9.653239 6.615561 47 H 6.645645 7.868864 3.484533 10.566709 7.719457 48 H 6.080893 6.860942 4.186640 11.334645 6.941921 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335055 1.553699 0.000000 14 C 4.762291 2.551280 1.564315 0.000000 15 C 5.832533 3.921637 2.558872 1.535388 0.000000 16 C 5.436219 2.965919 2.521942 1.506184 2.487806 17 C 7.210462 4.769487 4.812004 3.916854 4.687002 18 C 6.649011 4.352007 4.261480 3.669976 4.361563 19 C 10.301106 8.900577 8.905039 8.914999 9.277678 20 C 7.345705 5.317514 5.269161 4.933198 5.495966 21 C 8.312707 6.334477 6.497554 6.138751 6.788606 22 C 9.181245 7.409089 7.562014 7.335805 7.902933 23 C 9.185222 7.608985 7.601129 7.532385 7.942884 24 C 8.317207 6.786387 6.583901 6.592427 6.877402 25 C 7.354789 5.599093 5.334684 5.232526 5.566745 26 C 3.216468 2.511380 1.526214 2.538024 3.006606 27 C 3.576544 3.563398 2.531940 3.630149 3.686230 28 C 4.216919 4.698322 3.806014 4.781100 4.692892 29 C 4.543106 5.059324 4.349490 5.134532 5.135795 30 C 4.259465 4.380693 3.848675 4.428375 4.669331 31 C 3.604031 3.107279 2.563102 3.124888 3.632411 32 H 3.128629 4.454069 5.201104 6.624738 7.603782 33 H 1.080630 2.860858 3.519090 4.817729 5.829458 34 H 4.300697 2.633955 1.925157 2.514957 3.107324 35 H 4.893974 2.756403 2.167181 1.092589 2.155763 36 H 8.136150 5.727759 5.871013 4.953765 5.687184 37 H 8.550379 6.477478 6.781769 6.302597 7.069206 38 H 10.009046 8.260516 8.517907 8.265966 8.884872 39 H 8.570435 7.253218 6.931558 7.069094 7.214406 40 H 6.821104 5.133775 4.631664 4.609490 4.785516 41 H 3.857960 3.799343 2.721948 3.871903 3.835831 42 H 5.366761 6.103511 5.432286 6.186888 6.105127 43 H 4.927930 5.063785 4.697642 5.102186 5.382955 44 H 2.751290 1.090912 2.188850 2.817113 4.234468 45 H 3.312671 1.090595 2.180957 2.755736 4.191775 46 H 5.994962 4.213035 2.775186 2.167291 1.091779 47 H 6.796047 4.718853 3.511428 2.173523 1.092624 48 H 5.799535 4.243880 2.822653 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736841 6.615145 5.704507 0.000000 20 C 3.596086 2.537545 1.474781 4.229831 0.000000 21 C 4.716974 3.036161 2.503733 3.720638 1.399606 22 C 5.972831 4.412453 3.775678 2.454075 2.420640 23 C 6.317488 5.203863 4.268399 1.436123 2.793710 24 C 5.537282 4.937727 3.764166 2.455448 2.420118 25 C 4.154424 3.755279 2.486271 3.722421 1.399143 26 C 3.866663 6.242887 5.754610 10.281920 6.760435 27 C 4.885349 7.247016 6.567747 10.532132 7.383050 28 C 6.141401 8.539979 7.921682 11.870663 8.765022 29 C 6.585691 8.989284 8.557559 12.909182 9.551820 30 C 5.872029 8.206542 7.956214 12.714914 9.086093 31 C 4.524477 6.840035 6.597470 11.467996 7.751217 32 H 6.774323 7.957676 7.052853 8.817740 7.121565 33 H 5.701590 7.617252 7.188096 11.214145 8.035743 34 H 2.487032 4.230363 3.210633 7.090597 3.800892 35 H 2.119609 4.263430 4.327902 9.794811 5.699085 36 H 3.490987 1.079658 2.207288 6.609310 2.937700 37 H 4.822166 2.755148 2.728328 4.586172 2.159836 38 H 6.860846 5.079865 4.649977 2.672744 3.404139 39 H 6.179308 5.874429 4.633320 2.675158 3.403462 40 H 3.774508 4.019708 2.683996 4.596737 2.149219 41 H 4.908750 7.154328 6.300324 9.778812 6.929027 42 H 7.651470 10.057410 9.635882 13.929374 10.624353 43 H 6.513390 8.760463 8.651373 13.601929 9.856081 44 H 3.364951 5.100233 4.956946 9.801687 6.065822 45 H 2.568503 3.917429 3.500292 8.041126 4.420121 46 H 2.772274 4.813592 4.207731 8.592651 5.106709 47 H 2.698932 4.504255 4.415922 9.460116 5.607698 48 H 3.440137 5.718216 5.414474 10.252833 6.540390 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013344 9.053798 9.017372 7.926542 6.721295 27 C 8.694446 9.601446 9.366920 8.164316 7.084944 28 C 10.077673 10.985433 10.729319 9.507191 8.451345 29 C 10.826242 11.833651 11.705046 10.538841 9.401717 30 C 10.295043 11.402329 11.435755 10.363472 9.137723 31 C 8.936949 10.068064 10.160352 9.137804 7.880373 32 H 7.866753 8.298211 8.033203 7.295516 6.809973 33 H 9.035100 9.989341 10.047201 9.157393 8.112787 34 H 5.114279 5.997745 5.838526 4.730248 3.554154 35 H 6.792629 8.061669 8.388932 7.537084 6.164091 36 H 2.942395 4.260640 5.270336 5.276475 4.277088 37 H 1.084686 2.134242 3.386448 3.871061 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143891 1.083593 41 H 8.259346 9.051480 8.684888 7.429737 6.452032 42 H 11.904665 12.901161 12.745067 11.559500 10.443920 43 H 11.017389 12.176828 12.294159 11.268694 10.010336 44 H 7.000563 8.154979 8.480562 7.728910 6.503448 45 H 5.335897 6.428306 6.731674 6.032271 4.856060 46 H 6.466316 7.451908 7.321352 6.158973 4.928264 47 H 6.815232 7.969934 8.110044 7.133879 5.819019 48 H 7.846052 8.947737 8.940596 7.825838 6.543782 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394685 2.379188 2.721811 2.393474 1.384085 32 H 5.593555 5.534342 6.330467 7.105598 7.152841 33 H 3.019790 3.469983 3.845153 3.858333 3.447584 34 H 3.197827 3.606704 4.991611 5.875738 5.636250 35 H 2.754176 4.036324 4.995202 5.050245 4.094275 36 H 7.295973 8.321794 9.609462 10.027791 9.200210 37 H 8.305086 9.126379 10.494391 11.127901 10.472533 38 H 10.023844 10.615985 12.000513 12.818279 12.341288 39 H 8.158820 8.213202 9.504272 10.629225 10.594845 40 H 5.918573 6.168086 7.513217 8.512947 8.339922 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409243 3.869081 3.379066 2.163223 1.083493 44 H 2.740185 3.975961 4.909028 4.966078 4.040702 45 H 3.460737 4.470271 5.690243 6.117327 5.424887 46 H 3.333216 3.681701 4.778960 5.486068 5.257816 47 H 4.013774 4.746854 5.674716 6.000380 5.437275 48 H 2.671086 3.207116 3.963385 4.282205 3.889810 31 32 33 34 35 31 C 0.000000 32 H 6.445906 0.000000 33 H 2.996488 4.159735 0.000000 34 H 4.437078 4.940130 4.869728 0.000000 35 H 2.818405 7.125872 4.747579 3.513636 0.000000 36 H 7.836490 8.765796 8.550639 5.269039 5.208827 37 H 9.093244 8.318006 9.210088 5.642293 6.802842 38 H 10.992919 9.038591 10.823496 7.017109 8.929196 39 H 9.444442 7.353137 9.433061 5.014659 8.076471 40 H 7.139815 6.469190 7.534976 2.781708 5.624270 41 H 3.366510 5.177384 4.032963 3.162786 4.519466 42 H 3.386875 7.870635 4.620476 6.928487 6.058362 43 H 2.134827 7.948872 3.989407 6.558165 4.566260 44 H 2.807693 5.157418 2.724676 3.622852 2.577268 45 H 4.108364 4.585926 3.808682 2.526578 3.065619 46 H 4.264087 7.361908 6.146351 2.675831 3.060784 47 H 4.441073 8.569699 6.762605 3.924980 2.517528 48 H 3.087265 7.837998 5.632249 3.766539 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338914 0.000000 38 H 4.728213 2.460335 0.000000 39 H 6.286966 4.955021 4.298850 0.000000 40 H 4.741865 4.295194 4.955271 2.475045 0.000000 41 H 8.230038 8.803084 10.088294 7.376081 5.490733 42 H 11.091917 12.211053 13.890099 11.609640 9.535624 43 H 9.704475 11.110623 13.083689 11.552907 9.254508 44 H 5.990881 6.998236 8.950586 8.256128 6.085119 45 H 4.823652 5.433690 7.239512 6.610954 4.565552 46 H 5.825017 6.905026 8.480416 6.379198 4.037560 47 H 5.396755 7.009145 8.906360 7.543326 5.144508 48 H 6.716255 8.127399 9.939386 8.087577 5.699692 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962425 4.521264 0.000000 45 H 4.539020 7.172130 6.078912 1.773604 0.000000 46 H 3.520151 6.447661 6.092939 4.761681 4.400298 47 H 4.914612 6.921817 6.018950 4.921167 4.846926 48 H 3.562722 5.185049 4.589827 4.430093 4.751006 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729435 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5995743086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5571243327 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000017 0.000018 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3007 2535. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2265 855. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000114 0.000000100 -0.000000027 2 9 0.000000122 0.000000890 0.000000489 3 9 -0.000000028 0.000000727 0.000000045 4 8 -0.000000180 0.000000473 -0.000000280 5 7 0.000001144 0.000000299 0.000000334 6 7 0.000000578 -0.000000182 0.000000781 7 7 0.000000643 0.000000008 0.000000623 8 7 -0.000000493 -0.000000402 0.000000232 9 7 0.000000012 -0.000001971 -0.000001051 10 6 0.000000167 -0.000000934 0.000000603 11 6 0.000000092 0.000000165 0.000000740 12 6 0.000000039 -0.000000173 0.000000227 13 6 0.000000009 0.000000445 0.000000079 14 6 -0.000000325 0.000000203 -0.000000035 15 6 -0.000000193 0.000000581 0.000000025 16 6 0.000000136 0.000000426 -0.000000648 17 6 -0.000000042 -0.000000411 -0.000000152 18 6 0.000000158 -0.000000201 -0.000000097 19 6 -0.000000325 -0.000001563 -0.000000571 20 6 -0.000000061 -0.000000641 0.000000084 21 6 -0.000000126 -0.000000799 -0.000000914 22 6 0.000000052 -0.000001219 -0.000000516 23 6 0.000000077 -0.000001195 -0.000001331 24 6 -0.000000238 -0.000001163 -0.000000718 25 6 -0.000000553 -0.000000546 -0.000000549 26 6 -0.000000141 0.000000993 0.000000214 27 6 -0.000000127 0.000000559 0.000000153 28 6 -0.000000104 0.000000949 0.000000152 29 6 -0.000000157 0.000001315 0.000000516 30 6 -0.000000009 0.000001072 0.000000912 31 6 0.000000317 0.000000805 0.000000322 32 1 0.000000460 -0.000000537 0.000000506 33 1 0.000000267 0.000000451 0.000000630 34 1 -0.000000339 -0.000000079 -0.000000150 35 1 0.000000132 0.000000604 0.000000269 36 1 0.000000092 -0.000000381 -0.000000001 37 1 0.000000086 -0.000000997 -0.000000353 38 1 0.000000004 -0.000001506 -0.000000490 39 1 -0.000000265 -0.000001145 -0.000000915 40 1 -0.000000272 -0.000000435 -0.000000750 41 1 -0.000000084 0.000000450 -0.000000065 42 1 -0.000000030 0.000001344 0.000000466 43 1 0.000000168 0.000001303 0.000000788 44 1 0.000000247 0.000000254 0.000000536 45 1 0.000000219 -0.000000097 0.000000679 46 1 -0.000000546 0.000000566 -0.000000448 47 1 -0.000000337 0.000000754 -0.000000307 48 1 -0.000000358 0.000000842 -0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 RMS 0.000000594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000569 RMS 0.000000136 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= -2.42D-10 DEPred=-1.59D-10 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00002 0.00157 0.00202 0.00416 0.00573 Eigenvalues --- 0.00654 0.00704 0.00793 0.00906 0.01011 Eigenvalues --- 0.01270 0.01581 0.01613 0.01757 0.01815 Eigenvalues --- 0.01871 0.01918 0.02047 0.02072 0.02104 Eigenvalues --- 0.02127 0.02159 0.02213 0.02250 0.02277 Eigenvalues --- 0.02292 0.02580 0.02641 0.02694 0.02852 Eigenvalues --- 0.03048 0.03333 0.03420 0.03962 0.04091 Eigenvalues --- 0.04666 0.04789 0.04927 0.05232 0.05337 Eigenvalues --- 0.05459 0.05563 0.05907 0.06379 0.06714 Eigenvalues --- 0.07433 0.08067 0.08496 0.08520 0.10263 Eigenvalues --- 0.11051 0.12332 0.12504 0.13139 0.13749 Eigenvalues --- 0.13999 0.14304 0.14657 0.15204 0.15255 Eigenvalues --- 0.15458 0.15654 0.15754 0.16006 0.16170 Eigenvalues --- 0.16543 0.17105 0.17368 0.18594 0.19128 Eigenvalues --- 0.20288 0.20442 0.20745 0.21248 0.21723 Eigenvalues --- 0.22021 0.22339 0.22466 0.22993 0.23701 Eigenvalues --- 0.23933 0.24313 0.24621 0.25625 0.26253 Eigenvalues --- 0.26669 0.28236 0.28809 0.29135 0.30211 Eigenvalues --- 0.31242 0.31548 0.32196 0.32636 0.33265 Eigenvalues --- 0.33784 0.33849 0.34061 0.34510 0.34703 Eigenvalues --- 0.34894 0.35272 0.35323 0.35451 0.35654 Eigenvalues --- 0.35750 0.35932 0.36103 0.36399 0.36668 Eigenvalues --- 0.37066 0.37837 0.38050 0.38615 0.39678 Eigenvalues --- 0.40403 0.40895 0.42419 0.43539 0.44282 Eigenvalues --- 0.44775 0.45287 0.46301 0.46952 0.47422 Eigenvalues --- 0.47597 0.47883 0.48764 0.49503 0.50101 Eigenvalues --- 0.50946 0.51636 0.53098 0.55136 0.57569 Eigenvalues --- 0.60043 0.64359 1.24847 Eigenvalue 1 is 2.29D-05 Eigenvector: D96 D51 D113 D115 D105 1 -0.25341 0.23476 0.22604 0.21125 -0.20776 D53 D49 D114 D121 D116 1 0.18141 0.17788 0.16973 0.15705 0.15494 En-DIIS/RFO-DIIS IScMMF= 0 using points: 217 216 215 214 213 RFO step: Lambda=-8.54360918D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52250 0.07840 0.33551 -0.15413 0.21772 Iteration 1 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 -0.00002 -0.00002 1.83713 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54387 R9 2.73069 0.00000 0.00000 0.00000 0.00001 2.73070 R10 2.49388 0.00000 0.00000 -0.00001 -0.00001 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49256 R13 2.46014 0.00000 0.00000 -0.00001 -0.00001 2.46013 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 -0.00001 -0.00001 2.19087 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00001 0.00001 2.04210 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93608 R19 2.06153 0.00000 0.00000 0.00002 0.00002 2.06154 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00002 -0.00001 2.95611 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00001 0.00001 2.90147 R24 2.84628 0.00000 0.00000 -0.00001 -0.00001 2.84626 R25 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58123 R30 2.04026 0.00000 0.00000 0.00001 0.00001 2.04027 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64488 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61833 0.00000 0.00000 0.00001 0.00001 2.61834 R36 2.04976 0.00000 0.00000 0.00001 0.00001 2.04977 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64400 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 -0.00001 2.04850 R42 2.04769 0.00000 0.00000 -0.00001 -0.00001 2.04769 R43 2.63331 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 0.00001 0.00001 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 0.00000 -0.00001 -0.00001 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 -0.00001 -0.00001 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00001 0.00001 2.12196 A11 2.14994 0.00000 0.00000 -0.00001 -0.00001 2.14992 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00001 0.00001 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 -0.00001 -0.00001 1.95483 A16 1.90602 0.00000 0.00000 -0.00001 -0.00001 1.90601 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00002 0.00002 1.92855 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91803 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 -0.00002 -0.00002 1.91664 A22 1.92922 0.00000 0.00000 -0.00001 -0.00001 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00001 0.00001 1.91668 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00001 0.00001 1.92702 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00001 0.00001 1.92729 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 -0.00001 -0.00001 1.88921 A33 1.92021 0.00000 0.00000 0.00001 0.00001 1.92022 A34 1.92793 0.00000 0.00000 0.00001 0.00001 1.92794 A35 1.92804 0.00000 0.00000 0.00002 0.00001 1.92805 A36 1.89996 0.00000 0.00000 -0.00001 -0.00001 1.89995 A37 1.89504 0.00000 0.00000 -0.00002 -0.00002 1.89502 A38 1.89194 0.00000 0.00000 -0.00001 -0.00001 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 -0.00001 -0.00001 1.92614 A43 2.11201 0.00000 0.00000 0.00001 0.00001 2.11202 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 -0.00001 -0.00001 2.08922 A55 2.10113 0.00000 0.00000 0.00001 0.00001 2.10114 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00001 0.00001 2.09011 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00001 0.00001 2.14017 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00001 0.00001 2.09343 A70 2.08730 0.00000 0.00000 -0.00001 -0.00001 2.08729 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10242 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 -0.00001 -0.00001 2.06359 A76 2.09939 0.00000 0.00000 0.00001 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 -0.00001 -0.00001 2.08491 A82 2.05093 0.00000 0.00000 0.00001 0.00001 2.05094 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 0.00002 0.00002 3.14012 A85 3.14382 0.00000 0.00000 -0.00001 -0.00001 3.14381 D1 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00062 D2 3.12912 0.00000 0.00000 0.00001 0.00001 3.12913 D3 0.00840 0.00000 0.00000 -0.00002 -0.00002 0.00838 D4 -3.11024 0.00000 0.00000 -0.00002 -0.00002 -3.11026 D5 1.21049 0.00000 0.00001 -0.00002 -0.00001 1.21047 D6 -0.90693 0.00000 0.00001 -0.00001 -0.00001 -0.90694 D7 -3.00545 0.00000 0.00000 -0.00002 -0.00002 -3.00547 D8 0.00667 0.00000 0.00000 -0.00001 -0.00001 0.00666 D9 3.08190 0.00000 0.00000 0.00000 -0.00001 3.08189 D10 -0.00845 0.00000 0.00000 0.00001 0.00001 -0.00843 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07602 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0.00000 -0.00002 -0.00002 -0.00871 D124 -3.13968 0.00000 0.00000 0.00004 0.00004 -3.13964 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.677963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988515 7.925140 6.666732 2 9 0 -2.032103 10.800138 2.837392 3 9 0 2.387621 9.510131 -0.021457 4 8 0 1.075911 8.398680 4.442595 5 7 0 1.120362 11.153791 5.092944 6 7 0 2.125870 10.890882 5.957438 7 7 0 2.739729 12.499681 4.489586 8 7 0 -0.505170 7.357796 6.483470 9 7 0 3.779338 4.284867 11.994628 10 6 0 3.068430 11.722503 5.555454 11 6 0 1.508190 12.107770 4.225961 12 6 0 -0.107228 10.392658 5.135245 13 6 0 -0.066057 9.168013 4.179969 14 6 0 -1.360488 8.308927 4.362936 15 6 0 -1.357675 7.090946 3.428085 16 6 0 -1.491115 7.853075 5.792518 17 6 0 -2.205386 7.240704 8.035374 18 6 0 -0.886405 7.012504 7.763409 19 6 0 2.993016 4.750079 11.280916 20 6 0 0.113052 6.438015 8.683208 21 6 0 -0.104089 6.415694 10.065689 22 6 0 0.834583 5.860826 10.920567 23 6 0 2.016607 5.324519 10.398260 24 6 0 2.249162 5.351312 9.019414 25 6 0 1.301622 5.904967 8.172574 26 6 0 0.048614 9.657495 2.738934 27 6 0 1.174551 9.344591 1.979882 28 6 0 1.292224 9.826390 0.686071 29 6 0 0.322383 10.622805 0.099435 30 6 0 -0.806487 10.941928 0.845710 31 6 0 -0.922005 10.458211 2.137360 32 1 0 4.026276 11.775128 6.052666 33 1 0 0.868592 12.478544 3.437792 34 1 0 0.945621 7.984816 5.312565 35 1 0 -2.220445 8.939508 4.125060 36 1 0 -2.753240 7.027927 8.941051 37 1 0 -1.004723 6.851661 10.484428 38 1 0 0.662219 5.848764 11.990689 39 1 0 3.167284 4.937711 8.618061 40 1 0 1.476143 5.923284 7.103289 41 1 0 1.956079 8.733301 2.410543 42 1 0 0.450925 10.983054 -0.913958 43 1 0 -1.597004 11.561103 0.438691 44 1 0 -0.943522 11.046108 4.882814 45 1 0 -0.223590 10.055629 6.165910 46 1 0 -0.469842 6.482154 3.610037 47 1 0 -2.246578 6.478266 3.596291 48 1 0 -1.352099 7.411009 2.383730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883051 0.000000 3 F 8.726219 5.419510 0.000000 4 O 4.657315 4.243045 4.783687 0.000000 5 N 5.457460 3.892379 5.519480 2.831178 0.000000 6 N 5.954466 5.199197 6.141837 3.099715 1.351857 7 N 7.647168 5.328092 5.423181 4.425914 2.190391 8 N 2.553912 5.241672 7.437396 2.783600 4.357235 9 N 9.351038 12.652137 13.176743 9.014720 10.093836 10 C 7.234742 5.852696 6.038214 4.031921 2.081422 11 C 6.608488 4.021404 5.055856 3.740474 1.346160 12 C 4.090955 3.025114 5.796093 2.419821 1.445022 13 C 4.033545 2.886465 4.877454 1.401763 2.486850 14 C 2.846971 2.997412 5.891868 2.439353 3.844577 15 C 3.720799 3.816002 5.637290 2.943084 5.041739 16 C 1.735410 4.208398 7.182808 2.951204 4.266608 17 C 1.718989 6.302270 9.547697 5.001587 5.918677 18 C 2.540566 6.318579 8.806902 4.098777 5.320598 19 C 8.194536 11.538983 12.278771 7.984373 9.099745 20 C 3.987159 7.602853 9.506984 4.770126 6.011923 21 C 4.706512 8.671151 10.841340 6.078142 6.976893 22 C 6.080509 9.897091 11.638610 6.961541 7.877712 23 C 6.763045 10.175519 11.235101 6.767963 7.932847 24 C 6.292294 9.286352 9.952502 5.622298 7.096487 25 C 4.975333 7.971235 9.017690 4.492470 6.088278 26 C 5.258593 2.375860 3.621108 2.354234 2.988128 27 C 6.427482 3.624441 2.346124 2.639968 3.601013 28 C 7.596564 4.077685 1.341831 4.024503 4.605655 29 C 7.833826 3.615447 2.349014 4.937366 5.084668 30 C 6.909888 2.342869 3.606154 4.790524 4.668686 31 C 5.585886 1.356199 4.063615 3.680686 3.659312 32 H 8.025383 6.927664 6.686581 4.764176 3.122733 33 H 6.785044 3.404637 4.804719 4.206888 2.134921 34 H 4.161100 4.787416 5.732166 0.972165 3.181379 35 H 2.842353 2.270574 6.225230 3.355486 4.123207 36 H 2.456191 7.211399 10.626210 6.064443 6.843645 37 H 4.434252 8.667361 11.355575 6.574652 7.217508 38 H 6.781130 10.749806 12.675735 7.977903 8.713903 39 H 7.115214 9.737443 9.805925 5.812629 7.433438 40 H 4.912350 7.368132 8.028590 3.656099 5.614826 41 H 6.573985 4.512163 2.589269 2.239621 3.708432 42 H 8.868340 4.502390 2.591689 5.980156 6.046500 43 H 7.344728 2.553850 4.505048 5.759918 5.404817 44 H 4.135795 2.330077 6.124346 3.358688 2.077346 45 H 3.526276 3.860576 6.737915 2.721029 2.040446 46 H 4.215365 4.656460 5.524625 2.599149 5.152858 47 H 3.474410 4.393234 6.614839 3.929778 5.952880 48 H 4.613707 3.486318 4.916985 3.333114 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262663 0.000000 8 N 4.436415 6.398744 0.000000 9 N 9.100608 11.175403 7.627107 0.000000 10 C 1.319698 1.359458 5.716861 9.863406 0.000000 11 C 2.204622 1.319008 5.631361 11.256471 2.085745 12 C 2.431245 3.600220 3.344616 9.973046 3.468410 13 C 3.306390 4.366727 2.962402 9.985043 4.271110 14 C 4.622079 5.864319 2.476467 10.042590 5.717509 15 C 5.742145 6.868036 3.183293 10.375387 6.750365 16 C 4.726315 6.417836 1.301847 8.886842 5.984824 17 C 6.033357 8.042612 2.304962 7.760773 7.351847 18 C 5.232318 7.346828 1.379424 6.863846 6.534514 19 C 8.173178 10.307408 6.484827 1.159358 9.022267 20 C 5.595470 7.824941 2.463136 5.389175 6.814904 21 C 6.471303 8.728982 3.725683 4.831380 7.653059 22 C 7.183421 9.437240 4.870697 3.508395 8.254318 23 C 7.121604 9.322998 5.081255 2.595475 8.092793 24 C 6.330698 8.476979 4.247745 3.511502 7.298102 25 C 5.517750 7.689136 2.868498 4.834449 6.619264 26 C 4.024301 4.287762 4.429090 11.333636 4.616961 27 C 4.372296 4.324695 5.201069 11.518718 4.693182 28 C 5.442005 4.869136 6.552436 12.836576 5.519153 29 C 6.135195 5.351602 7.218105 13.914583 6.206308 30 C 5.893308 5.317902 6.687386 13.771152 6.148656 31 C 4.906091 4.807167 5.354904 12.545060 5.404199 32 H 2.098214 2.150209 6.342902 9.564094 1.080489 33 H 3.232651 2.146595 6.114363 12.199518 3.145692 34 H 3.202198 4.927487 1.966969 8.146751 4.305301 35 H 5.104500 6.116456 3.317541 10.935867 6.145184 36 H 6.901456 8.940266 3.346990 7.715134 8.209334 37 H 6.827120 9.047607 4.063667 5.635280 8.038064 38 H 7.997834 10.238032 5.828330 3.487437 9.038966 39 H 6.603311 8.626152 4.888783 3.493139 7.444645 40 H 5.139276 7.188678 2.523411 5.649276 6.209840 41 H 4.155051 4.372887 4.953635 10.722291 4.479187 42 H 7.073190 6.061111 8.293284 14.918969 7.017935 43 H 6.690706 6.008155 7.443068 14.676116 6.926297 44 H 3.255776 3.979176 4.044490 10.890257 4.123799 45 H 2.502213 4.191027 2.731014 9.126833 3.740123 46 H 5.628933 6.876451 3.004100 9.653237 6.615532 47 H 6.645637 7.868842 3.484520 10.566680 7.719433 48 H 6.080885 6.860923 4.186644 11.334627 6.941894 11 12 13 14 15 11 C 0.000000 12 C 2.525467 0.000000 13 C 3.335047 1.553706 0.000000 14 C 4.762277 2.551285 1.564307 0.000000 15 C 5.832522 3.921647 2.558870 1.535393 0.000000 16 C 5.436209 2.965912 2.521938 1.506177 2.487808 17 C 7.210451 4.769468 4.812006 3.916855 4.687019 18 C 6.649013 4.351989 4.261483 3.669971 4.361569 19 C 10.301103 8.900532 8.905028 8.914979 9.277668 20 C 7.345719 5.317496 5.269168 4.933192 5.495969 21 C 8.312738 6.334472 6.497570 6.138751 6.788610 22 C 9.181275 7.409079 7.562030 7.335807 7.902941 23 C 9.185220 7.608944 7.601124 7.532371 7.942883 24 C 8.317209 6.786347 6.583895 6.592409 6.877395 25 C 7.354808 5.599071 5.334690 5.232514 5.566739 26 C 3.216436 2.511386 1.526212 2.538027 3.006618 27 C 3.576499 3.563386 2.531930 3.630146 3.686241 28 C 4.216889 4.698327 3.806009 4.781099 4.692895 29 C 4.543069 5.059340 4.349490 5.134542 5.135809 30 C 4.259462 4.380728 3.848674 4.428373 4.669318 31 C 3.604045 3.107326 2.563105 3.124880 3.632390 32 H 3.128619 4.454069 5.201079 6.624723 7.603743 33 H 1.080634 2.860855 3.519092 4.817716 5.829457 34 H 4.300691 2.633939 1.925155 2.514951 3.107320 35 H 4.893954 2.756412 2.167168 1.092585 2.155766 36 H 8.136134 5.727736 5.871016 4.953773 5.687211 37 H 8.550429 6.477493 6.781799 6.302608 7.069216 38 H 10.009088 8.260517 8.517931 8.265977 8.884885 39 H 8.570466 7.253198 6.931566 7.069081 7.214397 40 H 6.821138 5.133767 4.631679 4.609480 4.785508 41 H 3.857899 3.799303 2.721925 3.871892 3.835843 42 H 5.366708 6.103521 5.432286 6.186904 6.105152 43 H 4.927929 5.063825 4.697642 5.102185 5.382942 44 H 2.751268 1.090920 2.188876 2.817143 4.234509 45 H 3.312665 1.090595 2.180972 2.755761 4.191799 46 H 5.994958 4.213050 2.775194 2.167304 1.091779 47 H 6.796034 4.718862 3.511423 2.173527 1.092619 48 H 5.799537 4.243910 2.822666 2.173380 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432197 0.000000 18 C 2.226353 1.365925 0.000000 19 C 7.736830 6.615145 5.704500 0.000000 20 C 3.596087 2.537550 1.474782 4.229823 0.000000 21 C 4.716980 3.036161 2.503735 3.720632 1.399608 22 C 5.972840 4.412462 3.775686 2.454066 2.420647 23 C 6.317482 5.203866 4.268397 1.436119 2.793707 24 C 5.537270 4.937727 3.764158 2.455441 2.420108 25 C 4.154417 3.755280 2.486266 3.722415 1.399138 26 C 3.866661 6.242889 5.754614 10.281911 6.760443 27 C 4.885344 7.247019 6.567751 10.532122 7.383057 28 C 6.141396 8.539982 7.921685 11.870652 8.765029 29 C 6.585695 8.989291 8.557567 12.909172 9.551830 30 C 5.872022 8.206536 7.956213 12.714903 9.086097 31 C 4.524467 6.840028 6.597469 11.467989 7.751222 32 H 6.774347 7.957747 7.052918 8.817797 7.121646 33 H 5.701571 7.617222 7.188086 11.214141 8.035747 34 H 2.487045 4.230394 3.210662 7.090598 3.800921 35 H 2.119592 4.263415 4.327885 9.794782 5.699069 36 H 3.491002 1.079662 2.207296 6.609313 2.937706 37 H 4.822181 2.755143 2.728335 4.586170 2.159843 38 H 6.860863 5.079880 4.649992 2.672732 3.404150 39 H 6.179298 5.874426 4.633312 2.675140 3.403452 40 H 3.774498 4.019706 2.683988 4.596726 2.149211 41 H 4.908737 7.154325 6.300320 9.778794 6.929027 42 H 7.651478 10.057421 9.635893 13.929363 10.624365 43 H 6.513383 8.760455 8.651371 13.601919 9.856084 44 H 3.364949 5.100199 4.956920 9.801634 6.065795 45 H 2.568518 3.917424 3.500277 8.041063 4.420096 46 H 2.772300 4.813639 4.207766 8.592663 5.106738 47 H 2.698932 4.504272 4.415921 9.460097 5.607691 48 H 3.440143 5.718232 5.414483 10.252828 6.540398 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.408032 1.399146 0.000000 24 C 2.786645 2.423845 1.398577 0.000000 25 C 2.412623 2.787749 2.408693 1.386183 0.000000 26 C 8.013359 9.053814 9.017369 7.926541 6.721304 27 C 8.694459 9.601460 9.366917 8.164317 7.084955 28 C 10.077687 10.985447 10.729315 9.507190 8.451353 29 C 10.826259 11.833668 11.705043 10.538840 9.401727 30 C 10.295056 11.402344 11.435750 10.363466 9.137726 31 C 8.936964 10.068082 10.160350 9.137800 7.880378 32 H 7.866880 8.298333 8.033263 7.295556 6.810032 33 H 9.035114 9.989358 10.047196 9.157397 8.112804 34 H 5.114316 5.997779 5.838535 4.730254 3.554175 35 H 6.792619 8.061662 8.388909 7.537058 6.164070 36 H 2.942387 4.260644 5.270341 5.276477 4.277091 37 H 1.084690 2.134249 3.386447 3.871057 3.400019 38 H 2.148084 1.083982 2.155233 3.405044 3.871692 39 H 3.870651 3.405168 2.154713 1.084019 2.148193 40 H 3.393437 3.871320 3.392265 2.143886 1.083588 41 H 8.259349 9.051485 8.684877 7.429732 6.452037 42 H 11.904683 12.901178 12.745064 11.559501 10.443932 43 H 11.017401 12.176843 12.294153 11.268688 10.010338 44 H 7.000541 8.154954 8.480513 7.728868 6.503424 45 H 5.335887 6.428286 6.731618 6.032212 4.856024 46 H 6.466346 7.451941 7.321374 6.158989 4.928283 47 H 6.815224 7.969931 8.110034 7.133861 5.819000 48 H 7.846061 8.947750 8.940599 7.825837 6.543784 26 27 28 29 30 26 C 0.000000 27 C 1.393486 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823779 2.428190 1.385283 0.000000 30 C 2.442389 2.786099 2.382120 1.390365 0.000000 31 C 1.394683 2.379179 2.721809 2.393477 1.384083 32 H 5.593476 5.534203 6.330320 7.105464 7.152776 33 H 3.019782 3.469981 3.845172 3.858333 3.447603 34 H 3.197819 3.606684 4.991590 5.875724 5.636238 35 H 2.754175 4.036320 4.995202 5.050260 4.094277 36 H 7.295977 8.321800 9.609468 10.027801 9.200207 37 H 8.305113 9.126403 10.494417 11.127930 10.472558 38 H 10.023867 10.616004 12.000534 12.818303 12.341312 39 H 8.158835 8.213220 9.504289 10.629240 10.594853 40 H 5.918594 6.168111 7.513238 8.512968 8.339933 41 H 2.144854 1.081633 2.146940 3.403000 3.867623 42 H 3.906736 3.403308 2.146100 1.083175 2.163148 43 H 3.409238 3.869072 3.379062 2.163225 1.083494 44 H 2.740220 3.975979 4.909066 4.966127 4.040773 45 H 3.460747 4.470257 5.690244 6.117344 5.424926 46 H 3.333227 3.681708 4.778950 5.486068 5.257796 47 H 4.013784 4.746864 5.674719 6.000397 5.437263 48 H 2.671117 3.207147 3.963402 4.282234 3.889806 31 32 33 34 35 31 C 0.000000 32 H 6.445879 0.000000 33 H 2.996515 4.159727 0.000000 34 H 4.437074 4.940106 4.869733 0.000000 35 H 2.818396 7.125863 4.747553 3.513627 0.000000 36 H 7.836484 8.765873 8.550600 5.269073 5.208818 37 H 9.093272 8.318173 9.210115 5.642345 6.802841 38 H 10.992946 9.038738 10.823522 7.017149 8.929197 39 H 9.444453 7.353189 9.433098 5.014673 8.076450 40 H 7.139827 6.469240 7.535013 2.781737 5.624252 41 H 3.366498 5.177207 4.032953 3.162750 4.519452 42 H 3.386878 7.870474 4.620461 6.928473 6.058383 43 H 2.134824 7.948823 3.989419 6.558157 4.566264 44 H 2.807775 5.157414 2.724651 3.622852 2.577302 45 H 4.108414 4.585941 3.808675 2.526562 3.065652 46 H 4.264066 7.361866 6.146362 2.675841 3.060792 47 H 4.441051 8.569668 6.762598 3.924973 2.517537 48 H 3.087252 7.837954 5.632266 3.766542 2.474382 36 37 38 39 40 36 H 0.000000 37 H 2.338887 0.000000 38 H 4.728222 2.460350 0.000000 39 H 6.286965 4.955015 4.298836 0.000000 40 H 4.741866 4.295193 4.955271 2.475045 0.000000 41 H 8.230038 8.803099 10.088302 7.376097 5.490756 42 H 11.091930 12.211082 13.890122 11.609658 9.535648 43 H 9.704469 11.110648 13.083714 11.552916 9.254518 44 H 5.990839 6.998229 8.950569 8.256107 6.085114 45 H 4.823642 5.433708 7.239504 6.610912 4.565528 46 H 5.825074 6.905062 8.480453 6.379208 4.037574 47 H 5.396786 7.009141 8.906363 7.543300 5.144481 48 H 6.716280 8.127413 9.939404 8.087577 5.699694 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950663 2.521470 0.000000 44 H 4.457453 5.962468 4.521338 0.000000 45 H 4.538974 7.172142 6.078961 1.773608 0.000000 46 H 3.520162 6.447669 6.092919 4.761723 4.400324 47 H 4.914622 6.921848 6.018939 4.921207 4.846953 48 H 3.562754 5.185089 4.589820 4.430158 4.751045 46 47 48 46 H 0.000000 47 H 1.776793 0.000000 48 H 1.773408 1.772119 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329311 0.0729437 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6021283586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5596782866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000012 -0.000011 0.000013 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3653. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3653. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000002260 0.000002115 0.000001330 2 9 -0.000002185 0.000000746 -0.000000727 3 9 0.000001677 0.000002349 0.000000526 4 8 0.000003813 0.000001870 -0.000007554 5 7 -0.000004479 -0.000001131 0.000002686 6 7 -0.000000230 -0.000002886 0.000000587 7 7 0.000003002 -0.000003034 0.000005108 8 7 0.000004781 -0.000002838 0.000006012 9 7 0.000004362 -0.000005016 0.000003961 10 6 0.000001470 0.000005060 -0.000005024 11 6 -0.000000836 0.000002871 -0.000004434 12 6 -0.000002000 0.000004616 -0.000003260 13 6 0.000001086 0.000004471 0.000005971 14 6 -0.000002730 -0.000001537 -0.000005204 15 6 0.000001960 0.000001052 -0.000000865 16 6 -0.000002925 -0.000001086 0.000000680 17 6 0.000004629 -0.000002029 -0.000001713 18 6 -0.000004008 0.000000536 0.000000044 19 6 -0.000001349 0.000000800 -0.000004030 20 6 -0.000005619 0.000000523 0.000002714 21 6 0.000000627 -0.000000757 0.000003215 22 6 -0.000005148 0.000004290 -0.000002658 23 6 -0.000001177 -0.000004703 -0.000002074 24 6 0.000000328 -0.000005160 -0.000000843 25 6 0.000002255 0.000000280 0.000000351 26 6 -0.000002745 -0.000003047 -0.000001318 27 6 0.000002660 -0.000001311 -0.000000926 28 6 0.000001847 -0.000000030 0.000001301 29 6 -0.000004749 0.000000067 -0.000000175 30 6 -0.000000572 0.000004973 -0.000000012 31 6 0.000002475 0.000004418 0.000004265 32 1 0.000002679 -0.000000625 0.000003259 33 1 0.000000841 -0.000000857 0.000002583 34 1 -0.000001795 -0.000003284 0.000006868 35 1 -0.000001781 0.000001413 -0.000001445 36 1 0.000000938 0.000000059 -0.000003181 37 1 0.000002747 -0.000001814 -0.000001730 38 1 -0.000000954 -0.000001016 -0.000001503 39 1 0.000002246 0.000000310 -0.000002221 40 1 0.000000504 -0.000000116 -0.000003861 41 1 0.000000671 -0.000000280 -0.000001005 42 1 -0.000000517 0.000000282 0.000000260 43 1 0.000000931 0.000000846 0.000000927 44 1 0.000003261 -0.000004328 0.000000472 45 1 0.000000212 -0.000001183 0.000000145 46 1 -0.000000298 0.000001351 0.000001505 47 1 -0.000002814 -0.000000267 0.000000871 48 1 -0.000000825 0.000003042 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007554 RMS 0.000002758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007887 RMS 0.000001671 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= 1.96D-09 DEPred=-2.68D-11 R=-7.32D+01 Trust test=-7.32D+01 RLast= 3.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00178 0.00208 0.00268 0.00341 0.00400 Eigenvalues --- 0.00697 0.00717 0.00781 0.01070 0.01175 Eigenvalues --- 0.01263 0.01466 0.01703 0.01799 0.01849 Eigenvalues --- 0.01869 0.01937 0.02002 0.02062 0.02117 Eigenvalues --- 0.02127 0.02166 0.02207 0.02259 0.02300 Eigenvalues --- 0.02418 0.02456 0.02507 0.02644 0.02818 Eigenvalues --- 0.02910 0.03225 0.03338 0.04028 0.04263 Eigenvalues --- 0.04548 0.04748 0.04917 0.05185 0.05370 Eigenvalues --- 0.05478 0.05534 0.05714 0.06225 0.06878 Eigenvalues --- 0.07610 0.07828 0.07977 0.08483 0.10323 Eigenvalues --- 0.10902 0.12159 0.12775 0.13183 0.13823 Eigenvalues --- 0.14279 0.14434 0.14739 0.15043 0.15370 Eigenvalues --- 0.15407 0.15541 0.15674 0.15819 0.16010 Eigenvalues --- 0.16710 0.16973 0.17519 0.18387 0.19102 Eigenvalues --- 0.19335 0.20153 0.21026 0.21460 0.21577 Eigenvalues --- 0.21952 0.22092 0.22535 0.23113 0.23383 Eigenvalues --- 0.24130 0.24253 0.24403 0.24995 0.26128 Eigenvalues --- 0.26844 0.28081 0.28714 0.28991 0.29954 Eigenvalues --- 0.31020 0.31685 0.31840 0.33126 0.33211 Eigenvalues --- 0.33876 0.33921 0.34300 0.34611 0.34636 Eigenvalues --- 0.35012 0.35089 0.35396 0.35452 0.35566 Eigenvalues --- 0.35788 0.35917 0.36106 0.36429 0.36610 Eigenvalues --- 0.37033 0.38007 0.38288 0.38913 0.39582 Eigenvalues --- 0.39919 0.40795 0.41716 0.42095 0.43549 Eigenvalues --- 0.44111 0.45831 0.46415 0.46779 0.47339 Eigenvalues --- 0.47505 0.48108 0.48431 0.49164 0.49525 Eigenvalues --- 0.50089 0.51459 0.53477 0.54317 0.56746 Eigenvalues --- 0.59777 0.63674 1.25698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 218 217 216 215 214 RFO step: Lambda=-1.38091237D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00793 0.39257 0.09143 0.27527 0.23281 Iteration 1 RMS(Cart)= 0.00004196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83713 0.00001 0.00002 0.00000 0.00002 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54387 0.00000 0.00001 0.00000 0.00001 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00001 0.00000 0.00001 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49256 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46013 0.00001 0.00001 0.00000 0.00001 2.46014 R14 2.60673 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00001 0.00001 0.00000 0.00001 2.19087 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04210 0.00000 -0.00001 0.00000 -0.00001 2.04210 R18 2.93608 0.00000 -0.00001 0.00000 -0.00001 2.93607 R19 2.06154 -0.00001 -0.00002 0.00000 -0.00002 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95611 0.00000 0.00002 0.00000 0.00002 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84626 0.00000 0.00001 0.00000 0.00001 2.84628 R25 2.06469 0.00000 0.00001 0.00000 0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06475 0.00000 0.00001 0.00000 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58123 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04027 0.00000 -0.00001 0.00000 -0.00001 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00001 2.71388 R33 2.64488 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00001 0.00001 0.00000 0.00001 2.64400 R35 2.61834 0.00000 -0.00001 0.00000 -0.00001 2.61833 R36 2.04977 0.00000 -0.00001 0.00000 -0.00001 2.04976 R37 2.64400 0.00001 0.00001 0.00000 0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61951 R41 2.04850 0.00000 0.00001 0.00000 0.00001 2.04850 R42 2.04769 0.00000 0.00001 0.00000 0.00001 2.04769 R43 2.63331 0.00000 0.00001 0.00000 0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00001 0.00000 0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86724 0.00000 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D123 -0.00871 0.00000 0.00002 0.00000 0.00002 -0.00869 D124 -3.13964 0.00000 -0.00004 0.00000 -0.00004 -3.13967 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.902467D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988517 7.925141 6.666744 2 9 0 -2.032080 10.800181 2.837392 3 9 0 2.387620 9.510112 -0.021474 4 8 0 1.075909 8.398677 4.442601 5 7 0 1.120346 11.153803 5.092952 6 7 0 2.125812 10.890907 5.957501 7 7 0 2.739754 12.499673 4.489652 8 7 0 -0.505165 7.357806 6.483471 9 7 0 3.779331 4.284842 11.994642 10 6 0 3.068396 11.722524 5.555552 11 6 0 1.508226 12.107761 4.225964 12 6 0 -0.107243 10.392671 5.135215 13 6 0 -0.066057 9.168015 4.179965 14 6 0 -1.360503 8.308936 4.362932 15 6 0 -1.357696 7.090953 3.428092 16 6 0 -1.491121 7.853082 5.792521 17 6 0 -2.205376 7.240686 8.035367 18 6 0 -0.886396 7.012503 7.763405 19 6 0 2.993024 4.750055 11.280909 20 6 0 0.113066 6.438021 8.683200 21 6 0 -0.104062 6.415718 10.065682 22 6 0 0.834604 5.860842 10.920552 23 6 0 2.016614 5.324492 10.398244 24 6 0 2.249176 5.351295 9.019397 25 6 0 1.301642 5.904976 8.172563 26 6 0 0.048613 9.657474 2.738920 27 6 0 1.174542 9.344544 1.979858 28 6 0 1.292215 9.826354 0.686051 29 6 0 0.322368 10.622769 0.099416 30 6 0 -0.806472 10.941946 0.845710 31 6 0 -0.921980 10.458241 2.137367 32 1 0 4.026210 11.775161 6.052834 33 1 0 0.868668 12.478516 3.437758 34 1 0 0.945596 7.984808 5.312575 35 1 0 -2.220459 8.939521 4.125049 36 1 0 -2.753230 7.027889 8.941035 37 1 0 -1.004680 6.851706 10.484421 38 1 0 0.662240 5.848795 11.990673 39 1 0 3.167314 4.937728 8.618037 40 1 0 1.476168 5.923312 7.103274 41 1 0 1.956064 8.733234 2.410504 42 1 0 0.450896 10.982987 -0.913990 43 1 0 -1.596979 11.561133 0.438695 44 1 0 -0.943532 11.046100 4.882744 45 1 0 -0.223639 10.055649 6.165879 46 1 0 -0.469868 6.482160 3.610066 47 1 0 -2.246610 6.478283 3.596302 48 1 0 -1.352113 7.411024 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883089 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657317 4.243055 4.783706 0.000000 5 N 5.457457 3.892350 5.519516 2.831192 0.000000 6 N 5.954423 5.199171 6.141928 3.099746 1.351858 7 N 7.647167 5.328099 5.423259 4.425920 2.190393 8 N 2.553918 5.241690 7.437401 2.783587 4.357226 9 N 9.351046 12.652169 13.176773 9.014735 10.093867 10 C 7.234712 5.852689 6.038331 4.031950 2.081428 11 C 6.608511 4.021401 5.055872 3.740473 1.346164 12 C 4.090968 3.025071 5.796093 2.419829 1.445020 13 C 4.033556 2.886471 4.877463 1.401765 2.486856 14 C 2.846977 2.997431 5.891881 2.439365 3.844582 15 C 3.720794 3.816032 5.637307 2.943094 5.041746 16 C 1.735411 4.208423 7.182821 2.951203 4.266605 17 C 1.718988 6.302300 9.547701 5.001574 5.918675 18 C 2.540568 6.318599 8.806905 4.098763 5.320592 19 C 8.194543 11.539007 12.278783 7.984374 9.099765 20 C 3.987160 7.602866 9.506981 4.770107 6.011913 21 C 4.706509 8.671156 10.841331 6.078116 6.976867 22 C 6.080500 9.897092 11.638598 6.961514 7.877690 23 C 6.763048 10.175539 11.235105 6.767956 7.932862 24 C 6.292305 9.286372 9.952501 5.622291 7.096501 25 C 4.975342 7.971247 9.017682 4.492451 6.088272 26 C 5.258606 2.375871 3.621111 2.354238 2.988156 27 C 6.427492 3.624454 2.346125 2.639980 3.601070 28 C 7.596576 4.077689 1.341832 4.024515 4.605696 29 C 7.833834 3.615441 2.349018 4.937374 5.084699 30 C 6.909911 2.342864 3.606159 4.790532 4.668680 31 C 5.585913 1.356201 4.063618 3.680688 3.659287 32 H 8.025331 6.927664 6.686751 4.764218 3.122740 33 H 6.785090 3.404642 4.804677 4.206869 2.134918 34 H 4.161080 4.787423 5.732195 0.972175 3.181399 35 H 2.842374 2.270596 6.225241 3.355502 4.123210 36 H 2.456181 7.211429 10.626210 6.064427 6.843647 37 H 4.434246 8.667356 11.355556 6.574615 7.217459 38 H 6.781111 10.749798 12.675719 7.977870 8.713870 39 H 7.115226 9.737449 9.805905 5.812608 7.433431 40 H 4.912362 7.368135 8.028568 3.656066 5.614805 41 H 6.574000 4.512183 2.589265 2.239648 3.708518 42 H 8.868343 4.502383 2.591687 5.980164 6.046543 43 H 7.344754 2.553842 4.505050 5.759924 5.404802 44 H 4.135820 2.329996 6.124311 3.358677 2.077349 45 H 3.526256 3.860520 6.737924 2.721041 2.040443 46 H 4.215338 4.656484 5.524654 2.599150 5.152861 47 H 3.474398 4.393264 6.614860 3.929792 5.952885 48 H 4.613703 3.486337 4.916993 3.333115 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436382 6.398719 0.000000 9 N 9.100621 11.175377 7.627124 0.000000 10 C 1.319702 1.359452 5.716829 9.863388 0.000000 11 C 2.204624 1.319010 5.631355 11.256480 2.085747 12 C 2.431240 3.600223 3.344629 9.973103 3.468411 13 C 3.306400 4.366741 2.962400 9.985067 4.271130 14 C 4.622080 5.864337 2.476477 10.042621 5.717523 15 C 5.742159 6.868061 3.183293 10.375408 6.750395 16 C 4.726289 6.417833 1.301853 8.886862 5.984809 17 C 6.033310 8.042596 2.304955 7.760772 7.351804 18 C 5.232275 7.346799 1.379421 6.863856 6.534469 19 C 8.173175 10.307371 6.484836 1.159361 9.022235 20 C 5.595425 7.824894 2.463133 5.389186 6.814846 21 C 6.471229 8.728912 3.725674 4.831383 7.652970 22 C 7.183359 9.437169 4.870685 3.508399 8.254233 23 C 7.121595 9.322962 5.081258 2.595482 8.092758 24 C 6.330698 8.476944 4.247753 3.511521 7.298076 25 C 5.517723 7.689085 2.868501 4.834467 6.619217 26 C 4.024348 4.287820 4.429086 11.333659 4.617027 27 C 4.372389 4.324788 5.201064 11.518742 4.693299 28 C 5.442089 4.869229 6.552433 12.836601 5.519268 29 C 6.135264 5.351700 7.218098 13.914608 6.206412 30 C 5.893326 5.317946 6.687391 13.771177 6.148700 31 C 4.906084 4.807181 5.354909 12.545081 5.404211 32 H 2.098215 2.150214 6.342857 9.564043 1.080494 33 H 3.232649 2.146600 6.114365 12.199530 3.145692 34 H 3.202226 4.927495 1.966936 8.146768 4.305326 35 H 5.104494 6.116481 3.317560 10.935904 6.145196 36 H 6.901409 8.940252 3.346979 7.715127 8.209289 37 H 6.827015 9.047518 4.063651 5.635275 8.037946 38 H 7.997757 10.237948 5.828313 3.487438 9.038865 39 H 6.603296 8.626088 4.888788 3.493177 7.444599 40 H 5.139244 7.188616 2.523412 5.649303 6.209790 41 H 4.155184 4.372996 4.953636 10.722323 4.479337 42 H 7.073273 6.061233 8.293275 14.918994 7.018061 43 H 6.690710 6.008192 7.443073 14.676139 6.926326 44 H 3.255773 3.979194 4.044503 10.890323 4.123807 45 H 2.502198 4.191025 2.731022 9.126909 3.740115 46 H 5.628948 6.876468 3.004074 9.653239 6.615560 47 H 6.645644 7.868865 3.484528 10.566706 7.719457 48 H 6.080897 6.860947 4.186639 11.334645 6.941925 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335055 1.553699 0.000000 14 C 4.762294 2.551281 1.564316 0.000000 15 C 5.832536 3.921638 2.558873 1.535388 0.000000 16 C 5.436220 2.965920 2.521943 1.506184 2.487804 17 C 7.210466 4.769492 4.812007 3.916855 4.686999 18 C 6.649012 4.352010 4.261482 3.669977 4.361561 19 C 10.301103 8.900580 8.905041 8.915001 9.277677 20 C 7.345705 5.317518 5.269163 4.933199 5.495964 21 C 8.312710 6.334483 6.497557 6.138752 6.788603 22 C 9.181246 7.409094 7.562017 7.335806 7.902930 23 C 9.185219 7.608987 7.601131 7.532385 7.942882 24 C 8.317202 6.786388 6.583902 6.592427 6.877400 25 C 7.354785 5.599093 5.334685 5.232526 5.566742 26 C 3.216470 2.511381 1.526214 2.538026 3.006609 27 C 3.576549 3.563400 2.531939 3.630148 3.686229 28 C 4.216926 4.698325 3.806015 4.781100 4.692892 29 C 4.543111 5.059326 4.349490 5.134534 5.135799 30 C 4.259468 4.380694 3.848675 4.428379 4.669336 31 C 3.604033 3.107280 2.563102 3.124892 3.632417 32 H 3.128629 4.454070 5.201105 6.624739 7.603783 33 H 1.080631 2.860859 3.519091 4.817733 5.829462 34 H 4.300700 2.633957 1.925156 2.514951 3.107315 35 H 4.893979 2.756404 2.167181 1.092588 2.155763 36 H 8.136155 5.727764 5.871016 4.953767 5.687181 37 H 8.550386 6.477487 6.781775 6.302600 7.069203 38 H 10.009050 8.260522 8.517911 8.265968 8.884869 39 H 8.570429 7.253218 6.931558 7.069094 7.214403 40 H 6.821096 5.133772 4.631662 4.609488 4.785513 41 H 3.857964 3.799344 2.721948 3.871901 3.835828 42 H 5.366767 6.103513 5.432286 6.186890 6.105130 43 H 4.927931 5.063785 4.697642 5.102190 5.382961 44 H 2.751291 1.090912 2.188850 2.817115 4.234470 45 H 3.312671 1.090596 2.180959 2.755737 4.191776 46 H 5.994963 4.213036 2.775187 2.167291 1.091779 47 H 6.796050 4.718853 3.511429 2.173522 1.092623 48 H 5.799540 4.243882 2.822655 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615145 5.704508 0.000000 20 C 3.596087 2.537544 1.474781 4.229832 0.000000 21 C 4.716975 3.036161 2.503733 3.720638 1.399606 22 C 5.972832 4.412453 3.775678 2.454075 2.420640 23 C 6.317489 5.203863 4.268399 1.436123 2.793711 24 C 5.537282 4.937727 3.764166 2.455450 2.420118 25 C 4.154424 3.755278 2.486270 3.722423 1.399143 26 C 3.866664 6.242891 5.754612 10.281921 6.760436 27 C 4.885347 7.247017 6.567746 10.532129 7.383048 28 C 6.141400 8.539980 7.921681 11.870660 8.765021 29 C 6.585693 8.989288 8.557561 12.909181 9.551820 30 C 5.872033 8.206548 7.956218 12.714915 9.086096 31 C 4.524481 6.840042 6.597475 11.467999 7.751221 32 H 6.774320 7.957673 7.052848 8.817730 7.121558 33 H 5.701592 7.617258 7.188099 11.214144 8.035744 34 H 2.487025 4.230359 3.210629 7.090599 3.800891 35 H 2.119609 4.263432 4.327904 9.794812 5.699086 36 H 3.490989 1.079658 2.207288 6.609310 2.937699 37 H 4.822168 2.755148 2.728329 4.586172 2.159835 38 H 6.860847 5.079865 4.649978 2.672742 3.404138 39 H 6.179308 5.874428 4.633320 2.675160 3.403462 40 H 3.774506 4.019706 2.683994 4.596740 2.149219 41 H 4.908747 7.154325 6.300321 9.778808 6.929023 42 H 7.651472 10.057414 9.635884 13.929372 10.624354 43 H 6.513395 8.760471 8.651378 13.601931 9.856085 44 H 3.364954 5.100241 4.956952 9.801692 6.065827 45 H 2.568504 3.917434 3.500296 8.041131 4.420126 46 H 2.772273 4.813589 4.207729 8.592650 5.106707 47 H 2.698929 4.504249 4.415917 9.460112 5.607694 48 H 3.440135 5.718213 5.414472 10.252833 6.540389 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408694 1.386187 0.000000 26 C 8.013347 9.053800 9.017373 7.926541 6.721294 27 C 8.694446 9.601445 9.366917 8.164312 7.084940 28 C 10.077673 10.985431 10.729315 9.507186 8.451340 29 C 10.826244 11.833652 11.705045 10.538837 9.401715 30 C 10.295047 11.402333 11.435756 10.363471 9.137723 31 C 8.936955 10.068068 10.160355 9.137804 7.880374 32 H 7.866748 8.298205 8.033194 7.295506 6.809963 33 H 9.035104 9.989343 10.047199 9.157390 8.112784 34 H 5.114279 5.997746 5.838527 4.730248 3.554152 35 H 6.792631 8.061670 8.388933 7.537085 6.164091 36 H 2.942393 4.260638 5.270335 5.276474 4.277087 37 H 1.084686 2.134242 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259343 9.051477 8.684883 7.429731 6.452025 42 H 11.904667 12.901162 12.745064 11.559495 10.443916 43 H 11.017395 12.176833 12.294161 11.268694 10.010336 44 H 7.000571 8.154986 8.480567 7.728913 6.503450 45 H 5.335903 6.428313 6.731679 6.032274 4.856063 46 H 6.466313 7.451906 7.321349 6.158971 4.928262 47 H 6.815226 7.969928 8.110039 7.133874 5.819015 48 H 7.846050 8.947735 8.940594 7.825836 6.543780 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593559 5.534350 6.330477 7.105606 7.152845 33 H 3.019791 3.469987 3.845159 3.858337 3.447586 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754179 4.036325 4.995204 5.050249 4.094281 36 H 7.295977 8.321795 9.609464 10.027796 9.200218 37 H 8.305092 9.126382 10.494394 11.127906 10.472541 38 H 10.023848 10.615985 12.000514 12.818282 12.341293 39 H 8.158818 8.213196 9.504265 10.629219 10.594842 40 H 5.918570 6.168079 7.513210 8.512941 8.339919 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975962 4.909030 4.966079 4.040703 45 H 3.460738 4.470274 5.690246 6.117329 5.424888 46 H 3.333217 3.681698 4.778957 5.486068 5.257819 47 H 4.013777 4.746854 5.674717 6.000385 5.437283 48 H 2.671090 3.207118 3.963387 4.282210 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445909 0.000000 33 H 2.996489 4.159736 0.000000 34 H 4.437077 4.940135 4.869730 0.000000 35 H 2.818411 7.125874 4.747585 3.513631 0.000000 36 H 7.836498 8.765792 8.550646 5.269036 5.208829 37 H 9.093253 8.318006 9.210097 5.642295 6.802845 38 H 10.992925 9.038587 10.823502 7.017111 8.929198 39 H 9.444441 7.353126 9.433056 5.014659 8.076471 40 H 7.139813 6.469179 7.534969 2.781704 5.624268 41 H 3.366509 5.177393 4.032966 3.162784 4.519465 42 H 3.386875 7.870644 4.620481 6.928485 6.058367 43 H 2.134826 7.948875 3.989409 6.558163 4.566267 44 H 2.807693 5.157419 2.724677 3.622854 2.577270 45 H 4.108366 4.585925 3.808682 2.526583 3.065619 46 H 4.264090 7.361908 6.146353 2.675823 3.060784 47 H 4.441081 8.569699 6.762609 3.924970 2.517528 48 H 3.087271 7.838003 5.632255 3.766533 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338912 0.000000 38 H 4.728212 2.460335 0.000000 39 H 6.286966 4.955021 4.298850 0.000000 40 H 4.741863 4.295193 4.955271 2.475047 0.000000 41 H 8.230036 8.803084 10.088291 7.376074 5.490724 42 H 11.091922 12.211059 13.890102 11.609634 9.535618 43 H 9.704485 11.110632 13.083696 11.552906 9.254506 44 H 5.990890 6.998248 8.950595 8.256130 6.085118 45 H 4.823656 5.433699 7.239519 6.610957 4.565552 46 H 5.825015 6.905024 8.480413 6.379196 4.037558 47 H 5.396750 7.009139 8.906354 7.543322 5.144504 48 H 6.716252 8.127397 9.939384 8.087575 5.699690 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962427 4.521264 0.000000 45 H 4.539023 7.172133 6.078913 1.773605 0.000000 46 H 3.520146 6.447660 6.092942 4.761682 4.400299 47 H 4.914609 6.921822 6.018959 4.921169 4.846926 48 H 3.562722 5.185053 4.589833 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729435 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5991593663 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5567094114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000014 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000168 0.000000258 0.000000032 2 9 0.000000120 0.000000850 0.000000632 3 9 -0.000000164 0.000000868 0.000000065 4 8 -0.000000001 0.000000141 -0.000000126 5 7 0.000000424 0.000000056 0.000000399 6 7 0.000000299 -0.000000223 0.000000290 7 7 0.000000375 -0.000000087 0.000000815 8 7 -0.000000092 -0.000000072 -0.000000057 9 7 -0.000000295 -0.000001764 -0.000001378 10 6 0.000000567 -0.000000474 0.000000539 11 6 0.000000354 -0.000000045 0.000000821 12 6 0.000000234 0.000000101 0.000000493 13 6 0.000000027 0.000000255 0.000000140 14 6 0.000000074 0.000000592 0.000000096 15 6 -0.000000266 0.000000614 -0.000000302 16 6 -0.000000055 -0.000000028 0.000000204 17 6 0.000000066 -0.000000193 -0.000000278 18 6 -0.000000058 -0.000000308 -0.000000271 19 6 -0.000000048 -0.000001806 -0.000000591 20 6 0.000000017 -0.000000728 -0.000000453 21 6 -0.000000071 -0.000000992 -0.000000444 22 6 0.000000104 -0.000001262 -0.000000561 23 6 -0.000000243 -0.000001067 -0.000000825 24 6 -0.000000248 -0.000001005 -0.000000926 25 6 -0.000000201 -0.000000716 -0.000000647 26 6 0.000000040 0.000000535 0.000000408 27 6 -0.000000044 0.000000635 0.000000241 28 6 -0.000000209 0.000001058 0.000000173 29 6 0.000000131 0.000001085 0.000000410 30 6 -0.000000008 0.000001105 0.000000663 31 6 -0.000000031 0.000000904 0.000000336 32 1 0.000000476 -0.000000651 0.000000439 33 1 0.000000407 0.000000380 0.000000804 34 1 -0.000000118 -0.000000022 -0.000000098 35 1 -0.000000120 0.000000747 0.000000207 36 1 0.000000008 -0.000000300 -0.000000098 37 1 0.000000012 -0.000000851 -0.000000274 38 1 0.000000010 -0.000001434 -0.000000587 39 1 -0.000000285 -0.000001102 -0.000000967 40 1 -0.000000230 -0.000000547 -0.000000548 41 1 -0.000000131 0.000000445 -0.000000068 42 1 -0.000000057 0.000001392 0.000000557 43 1 0.000000098 0.000001345 0.000000740 44 1 0.000000220 0.000000369 0.000000558 45 1 0.000000216 -0.000000143 0.000000336 46 1 -0.000000378 0.000000511 -0.000000371 47 1 -0.000000423 0.000000703 -0.000000295 48 1 -0.000000332 0.000000871 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000279 RMS 0.000000063 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= -1.92D-09 DEPred=-1.90D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00005 0.00175 0.00339 0.00520 0.00620 Eigenvalues --- 0.00746 0.00852 0.00965 0.01196 0.01315 Eigenvalues --- 0.01540 0.01685 0.01705 0.01787 0.01848 Eigenvalues --- 0.01888 0.01970 0.01996 0.02087 0.02096 Eigenvalues --- 0.02134 0.02182 0.02231 0.02244 0.02330 Eigenvalues --- 0.02479 0.02496 0.02632 0.02787 0.02919 Eigenvalues --- 0.03033 0.03335 0.03568 0.03989 0.04539 Eigenvalues --- 0.04632 0.04818 0.04917 0.05217 0.05420 Eigenvalues --- 0.05525 0.05808 0.06121 0.06541 0.06710 Eigenvalues --- 0.07578 0.07786 0.08311 0.09163 0.10664 Eigenvalues --- 0.11464 0.12521 0.13097 0.13249 0.13770 Eigenvalues --- 0.14202 0.14456 0.14689 0.14769 0.15100 Eigenvalues --- 0.15396 0.15604 0.15773 0.15938 0.16237 Eigenvalues --- 0.16317 0.16560 0.17670 0.18637 0.19267 Eigenvalues --- 0.19445 0.20350 0.21192 0.21327 0.21534 Eigenvalues --- 0.22120 0.22350 0.22578 0.23092 0.23547 Eigenvalues --- 0.23883 0.24096 0.24922 0.25300 0.26250 Eigenvalues --- 0.26796 0.27429 0.28293 0.29159 0.29479 Eigenvalues --- 0.30572 0.31336 0.32359 0.32824 0.33588 Eigenvalues --- 0.33611 0.33763 0.34311 0.34460 0.34568 Eigenvalues --- 0.34960 0.35212 0.35419 0.35521 0.35686 Eigenvalues --- 0.35738 0.35857 0.36124 0.36465 0.36826 Eigenvalues --- 0.36963 0.37012 0.38100 0.39437 0.39700 Eigenvalues --- 0.39991 0.40936 0.41379 0.42771 0.43384 Eigenvalues --- 0.44187 0.45419 0.45986 0.46654 0.46814 Eigenvalues --- 0.47355 0.47826 0.48418 0.49072 0.50574 Eigenvalues --- 0.50973 0.51640 0.53101 0.54840 0.56622 Eigenvalues --- 0.59411 0.63970 1.25381 Eigenvalue 1 is 5.19D-05 Eigenvector: D16 D14 D15 D37 D36 1 -0.27938 -0.25752 -0.23846 0.21246 0.19890 D76 D38 D13 D31 D34 1 0.19701 0.19598 -0.19438 0.19364 0.18360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 219 218 217 216 215 RFO step: Lambda=-2.47833977D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.34803 0.00841 0.11956 0.01758 0.50642 Iteration 1 RMS(Cart)= 0.00005676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00001 0.00001 -0.02619 D106 3.10459 0.00000 0.00000 0.00002 0.00002 3.10461 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00183 0.00000 0.00000 0.00002 0.00002 -0.00182 D109 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D110 0.00094 0.00000 0.00000 0.00001 0.00001 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 -0.00001 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00001 0.00001 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D119 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13967 0.00000 0.00000 -0.00002 -0.00002 -3.13970 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.920471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988496 7.925147 6.666737 2 9 0 -2.032106 10.800173 2.837371 3 9 0 2.387609 9.510152 -0.021495 4 8 0 1.075910 8.398693 4.442567 5 7 0 1.120333 11.153790 5.093003 6 7 0 2.125799 10.890821 5.957529 7 7 0 2.739772 12.499653 4.489757 8 7 0 -0.505150 7.357790 6.483442 9 7 0 3.779318 4.284882 11.994690 10 6 0 3.068398 11.722435 5.555610 11 6 0 1.508235 12.107779 4.226056 12 6 0 -0.107266 10.392671 5.135204 13 6 0 -0.066066 9.168021 4.179941 14 6 0 -1.360498 8.308923 4.362907 15 6 0 -1.357671 7.090934 3.428079 16 6 0 -1.491111 7.853070 5.792497 17 6 0 -2.205354 7.240692 8.035357 18 6 0 -0.886375 7.012509 7.763386 19 6 0 2.993013 4.750064 11.280934 20 6 0 0.113088 6.438036 8.683189 21 6 0 -0.104018 6.415802 10.065676 22 6 0 0.834634 5.860918 10.920557 23 6 0 2.016614 5.324496 10.398255 24 6 0 2.249159 5.351233 9.019403 25 6 0 1.301635 5.904919 8.172557 26 6 0 0.048597 9.657493 2.738898 27 6 0 1.174534 9.344586 1.979841 28 6 0 1.292201 9.826388 0.686031 29 6 0 0.322340 10.622781 0.099391 30 6 0 -0.806504 10.941945 0.845685 31 6 0 -0.922001 10.458247 2.137345 32 1 0 4.026210 11.775027 6.052894 33 1 0 0.868674 12.478599 3.437882 34 1 0 0.945601 7.984806 5.312533 35 1 0 -2.220464 8.939488 4.125022 36 1 0 -2.753207 7.027904 8.941028 37 1 0 -1.004612 6.851843 10.484413 38 1 0 0.662285 5.848924 11.990682 39 1 0 3.167274 4.937610 8.618050 40 1 0 1.476150 5.923204 7.103265 41 1 0 1.956067 8.733294 2.410494 42 1 0 0.450859 10.982988 -0.914020 43 1 0 -1.597027 11.561108 0.438665 44 1 0 -0.943533 11.046117 4.882711 45 1 0 -0.223711 10.055643 6.165861 46 1 0 -0.469849 6.482141 3.610079 47 1 0 -2.246591 6.478271 3.596275 48 1 0 -1.352062 7.410999 2.383726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883083 0.000000 3 F 8.726236 5.419516 0.000000 4 O 4.657314 4.243056 4.783695 0.000000 5 N 5.457403 3.892402 5.519567 2.831183 0.000000 6 N 5.954344 5.199210 6.141948 3.099690 1.351858 7 N 7.647117 5.328174 5.423332 4.425894 2.190397 8 N 2.553918 5.241701 7.437400 2.783595 4.357192 9 N 9.351039 12.652200 13.176835 9.014789 10.093828 10 C 7.234636 5.852737 6.038358 4.031890 2.081422 11 C 6.608473 4.021479 5.055952 3.740467 1.346165 12 C 4.090936 3.025080 5.796101 2.419835 1.445019 13 C 4.033545 2.886473 4.877462 1.401765 2.486866 14 C 2.846980 2.997440 5.891878 2.439362 3.844584 15 C 3.720807 3.816052 5.637313 2.943082 5.041753 16 C 1.735411 4.208427 7.182819 2.951206 4.266577 17 C 1.718986 6.302300 9.547702 5.001580 5.918613 18 C 2.540564 6.318601 8.806904 4.098769 5.320528 19 C 8.194537 11.539038 12.278837 7.984425 9.099732 20 C 3.987155 7.602874 9.506990 4.770124 6.011847 21 C 4.706499 8.671138 10.841320 6.078113 6.976750 22 C 6.080490 9.897087 11.638606 6.961529 7.877595 23 C 6.763043 10.175566 11.235147 6.768001 7.932822 24 C 6.292306 9.286426 9.952568 5.622362 7.096515 25 C 4.975344 7.971296 9.017734 4.492515 6.088281 26 C 5.258600 2.375866 3.621112 2.354238 2.988199 27 C 6.427489 3.624449 2.346126 2.639972 3.601102 28 C 7.596574 4.077688 1.341833 4.024507 4.605751 29 C 7.833830 3.615442 2.349020 4.937369 5.084774 30 C 6.909906 2.342864 3.606160 4.790529 4.668756 31 C 5.585909 1.356202 4.063618 3.680687 3.659348 32 H 8.025240 6.927708 6.686769 4.764143 3.122731 33 H 6.785071 3.404740 4.804803 4.206895 2.134919 34 H 4.161076 4.787427 5.732182 0.972175 3.181380 35 H 2.842372 2.270610 6.225238 3.355499 4.123232 36 H 2.456178 7.211424 10.626211 6.064434 6.843577 37 H 4.434234 8.667313 11.355522 6.574590 7.217301 38 H 6.781099 10.749777 12.675714 7.977873 8.713746 39 H 7.115231 9.737528 9.806006 5.812707 7.433492 40 H 4.912373 7.368211 8.028646 3.656167 5.614872 41 H 6.573995 4.512177 2.589267 2.239633 3.708518 42 H 8.868339 4.502385 2.591688 5.980158 6.046627 43 H 7.344745 2.553842 4.505052 5.759921 5.404889 44 H 4.135828 2.329999 6.124290 3.358680 2.077345 45 H 3.526177 3.860500 6.737946 2.721073 2.040442 46 H 4.215330 4.656514 5.524694 2.599149 5.152867 47 H 3.474423 4.393265 6.614860 3.929789 5.952886 48 H 4.613723 3.486367 4.916977 3.333078 5.240362 6 7 8 9 10 6 N 0.000000 7 N 2.262667 0.000000 8 N 4.436302 6.398676 0.000000 9 N 9.100542 11.175291 7.627142 0.000000 10 C 1.319702 1.359451 5.716751 9.863283 0.000000 11 C 2.204625 1.319010 5.631332 11.256430 2.085740 12 C 2.431244 3.600222 3.344632 9.973122 3.468407 13 C 3.306378 4.366748 2.962406 9.985105 4.271108 14 C 4.622043 5.864343 2.476478 10.042645 5.717493 15 C 5.742109 6.868074 3.183276 10.375423 6.750354 16 C 4.726225 6.417807 1.301855 8.886877 5.984749 17 C 6.033216 8.042526 2.304961 7.760762 7.351709 18 C 5.232170 7.346723 1.379423 6.863860 6.534363 19 C 8.173102 10.307296 6.484853 1.159361 9.022138 20 C 5.595312 7.824803 2.463139 5.389189 6.814725 21 C 6.471070 8.728761 3.725675 4.831378 7.652795 22 C 7.183222 9.437031 4.870692 3.508393 8.254074 23 C 7.121512 9.322885 5.081273 2.595482 8.092656 24 C 6.330665 8.476928 4.247775 3.511527 7.298029 25 C 5.517682 7.689068 2.868522 4.834473 6.619166 26 C 4.024357 4.287867 4.429094 11.333707 4.617039 27 C 4.372385 4.324823 5.201068 11.518797 4.693294 28 C 5.442114 4.869306 6.552436 12.836659 5.519300 29 C 6.135315 5.351816 7.218103 13.914661 6.206480 30 C 5.893383 5.318062 6.687397 13.771222 6.148774 31 C 4.906120 4.807262 5.354918 12.545122 5.404257 32 H 2.098209 2.150211 6.342758 9.563899 1.080492 33 H 3.232650 2.146601 6.114369 12.199501 3.145687 34 H 3.202157 4.927459 1.966941 8.146816 4.305255 35 H 5.104487 6.116514 3.317562 10.935924 6.145196 36 H 6.901311 8.940172 3.346986 7.715109 8.209188 37 H 6.826822 9.047325 4.063645 5.635266 8.037735 38 H 7.997595 10.237775 5.828316 3.487426 9.038676 39 H 6.603315 8.626127 4.888816 3.493186 7.444607 40 H 5.139258 7.188661 2.523444 5.649312 6.209796 41 H 4.155141 4.372984 4.953636 10.722380 4.479286 42 H 7.073338 6.061370 8.293278 14.919050 7.018149 43 H 6.690784 6.008331 7.443078 14.676180 6.926424 44 H 3.255787 3.979186 4.044536 10.890357 4.123808 45 H 2.502223 4.191031 2.731021 9.126948 3.740131 46 H 5.628887 6.876478 3.004034 9.653241 6.615509 47 H 6.645594 7.868874 3.484524 10.566736 7.719414 48 H 6.080850 6.860967 4.186617 11.334650 6.941887 11 12 13 14 15 11 C 0.000000 12 C 2.525467 0.000000 13 C 3.335075 1.553704 0.000000 14 C 4.762317 2.551282 1.564314 0.000000 15 C 5.832573 3.921640 2.558872 1.535385 0.000000 16 C 5.436208 2.965913 2.521941 1.506184 2.487796 17 C 7.210413 4.769470 4.812004 3.916860 4.687004 18 C 6.648957 4.351994 4.261481 3.669978 4.361554 19 C 10.301060 8.900603 8.905078 8.915023 9.277686 20 C 7.345642 5.317508 5.269171 4.933205 5.495961 21 C 8.312589 6.334435 6.497541 6.138748 6.788604 22 C 9.181141 7.409067 7.562017 7.335810 7.902934 23 C 9.185173 7.609006 7.601162 7.532404 7.942887 24 C 8.317215 6.786445 6.583960 6.592458 6.877404 25 C 7.354796 5.599146 5.334738 5.232554 5.566741 26 C 3.216532 2.511387 1.526216 2.538030 3.006624 27 C 3.576601 3.563398 2.531936 3.630149 3.686245 28 C 4.217012 4.698332 3.806014 4.781101 4.692905 29 C 4.543229 5.059340 4.349491 5.134535 5.135810 30 C 4.259587 4.380708 3.848677 4.428381 4.669350 31 C 3.604125 3.107290 2.563104 3.124900 3.632437 32 H 3.128620 4.454064 5.201073 6.624693 7.603720 33 H 1.080631 2.860848 3.519136 4.817787 5.829549 34 H 4.300685 2.633969 1.925158 2.514942 3.107287 35 H 4.894023 2.756414 2.167181 1.092586 2.155759 36 H 8.136091 5.727737 5.871012 4.953771 5.687188 37 H 8.550222 6.477402 6.781734 6.302585 7.069205 38 H 10.008912 8.260474 8.517897 8.265966 8.884873 39 H 8.570493 7.253311 6.931643 7.069138 7.214411 40 H 6.821167 5.133869 4.631748 4.609532 4.785512 41 H 3.857975 3.799332 2.721939 3.871900 3.835842 42 H 5.366897 6.103531 5.432288 6.186889 6.105137 43 H 4.928066 5.063804 4.697643 5.102189 5.382968 44 H 2.751270 1.090912 2.188854 2.817142 4.234494 45 H 3.312663 1.090596 2.180964 2.755714 4.191755 46 H 5.995001 4.213042 2.775199 2.167288 1.091779 47 H 6.796080 4.718850 3.511425 2.173516 1.092623 48 H 5.799587 4.243880 2.822640 2.173360 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432195 0.000000 18 C 2.226354 1.365922 0.000000 19 C 7.736857 6.615136 5.704511 0.000000 20 C 3.596092 2.537542 1.474782 4.229834 0.000000 21 C 4.716972 3.036158 2.503733 3.720637 1.399607 22 C 5.972835 4.412446 3.775680 2.454072 2.420643 23 C 6.317502 5.203855 4.268403 1.436123 2.793713 24 C 5.537304 4.937721 3.764172 2.455452 2.420120 25 C 4.154445 3.755275 2.486275 3.722426 1.399144 26 C 3.866667 6.242892 5.754615 10.281966 6.760448 27 C 4.885348 7.247019 6.567748 10.532180 7.383059 28 C 6.141401 8.539983 7.921683 11.870712 8.765031 29 C 6.585694 8.989289 8.557562 12.909229 9.551830 30 C 5.872034 8.206549 7.956220 12.714957 9.086105 31 C 4.524485 6.840044 6.597478 11.468038 7.751231 32 H 6.774245 7.957559 7.052719 8.817596 7.121408 33 H 5.701607 7.617224 7.188068 11.214122 8.035705 34 H 2.487024 4.230366 3.210635 7.090646 3.800908 35 H 2.119607 4.263433 4.327903 9.794830 5.699089 36 H 3.490993 1.079658 2.207293 6.609293 2.937699 37 H 4.822158 2.755151 2.728329 4.586167 2.159838 38 H 6.860846 5.079859 4.649979 2.672738 3.404141 39 H 6.179337 5.874423 4.633327 2.675162 3.403464 40 H 3.774538 4.019707 2.684003 4.596744 2.149221 41 H 4.908745 7.154326 6.300320 9.778859 6.929032 42 H 7.651471 10.057416 9.635885 13.929422 10.624364 43 H 6.513393 8.760468 8.651377 13.601970 9.856092 44 H 3.364982 5.100258 4.956970 9.801732 6.065847 45 H 2.568469 3.917382 3.500268 8.041173 4.420119 46 H 2.772250 4.813571 4.207700 8.592643 5.106682 47 H 2.698929 4.504269 4.415928 9.460134 5.607709 48 H 3.440128 5.718220 5.414462 10.252832 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787747 2.408696 1.386188 0.000000 26 C 8.013335 9.053805 9.017411 7.926607 6.721351 27 C 8.694435 9.601452 9.366958 8.164381 7.084997 28 C 10.077662 10.985438 10.729357 9.507254 8.451395 29 C 10.826232 11.833656 11.705083 10.538903 9.401768 30 C 10.295032 11.402334 11.435791 10.363532 9.137775 31 C 8.936940 10.068069 10.160388 9.137865 7.880427 32 H 7.866543 8.298011 8.033055 7.295424 6.809878 33 H 9.035004 9.989259 10.047176 9.157427 8.112822 34 H 5.114279 5.997762 5.838569 4.730313 3.554213 35 H 6.792622 8.061670 8.388948 7.537113 6.164117 36 H 2.942398 4.260633 5.270323 5.276461 4.277077 37 H 1.084685 2.134240 3.386447 3.871061 3.400018 38 H 2.148073 1.083981 2.155239 3.405050 3.871690 39 H 3.870662 3.405180 2.154722 1.084021 2.148199 40 H 3.393445 3.871324 3.392272 2.143893 1.083594 41 H 8.259331 9.051483 8.684923 7.429800 6.452082 42 H 11.904655 12.901167 12.745104 11.559561 10.443969 43 H 11.017377 12.176831 12.294192 11.268752 10.010385 44 H 7.000553 8.154984 8.480604 7.728985 6.503521 45 H 5.335854 6.428293 6.731713 6.032352 4.856132 46 H 6.466295 7.451891 7.321336 6.158956 4.928239 47 H 6.815253 7.969955 8.110058 7.133884 5.819021 48 H 7.846043 8.947730 8.940589 7.825831 6.543771 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823776 2.428191 1.385287 0.000000 30 C 2.442390 2.786105 2.382125 1.390363 0.000000 31 C 1.394681 2.379182 2.721810 2.393473 1.384084 32 H 5.593561 5.534335 6.330500 7.105669 7.152914 33 H 3.019891 3.470083 3.845294 3.858505 3.447754 34 H 3.197826 3.606694 4.991600 5.875731 5.636246 35 H 2.754180 4.036324 4.995204 5.050250 4.094284 36 H 7.295976 8.321796 9.609466 10.027796 9.200215 37 H 8.305054 9.126346 10.494359 11.127869 10.472500 38 H 10.023837 10.615977 12.000506 12.818271 12.341278 39 H 8.158913 8.213298 9.504366 10.629316 10.594933 40 H 5.918659 6.168168 7.513293 8.513022 8.339998 41 H 2.144862 1.081634 2.146938 3.403002 3.867630 42 H 3.906733 3.403308 2.146100 1.083175 2.163148 43 H 3.409238 3.869076 3.379066 2.163223 1.083492 44 H 2.740170 3.975936 4.909009 4.966064 4.040693 45 H 3.460744 4.470285 5.690262 6.117342 5.424891 46 H 3.333258 3.681747 4.779003 5.486110 5.257858 47 H 4.013781 4.746864 5.674721 6.000381 5.437277 48 H 2.671091 3.207112 3.963382 4.282214 3.889831 31 32 33 34 35 31 C 0.000000 32 H 6.445947 0.000000 33 H 2.996621 4.159729 0.000000 34 H 4.437078 4.940047 4.869744 0.000000 35 H 2.818420 7.125862 4.747656 3.513627 0.000000 36 H 7.836496 8.765672 8.550598 5.269044 5.208828 37 H 9.093213 8.317769 9.209951 5.642277 6.802824 38 H 10.992910 9.038363 10.823381 7.017117 8.929190 39 H 9.444529 7.353099 9.433145 5.014746 8.076512 40 H 7.139895 6.469151 7.535069 2.781799 5.624310 41 H 3.366504 5.177327 4.033021 3.162769 4.519462 42 H 3.386876 7.870728 4.620657 6.928479 6.058366 43 H 2.134825 7.948971 3.989583 6.558162 4.566266 44 H 2.807684 5.157421 2.724634 3.622872 2.577310 45 H 4.108362 4.585943 3.808660 2.526623 3.065591 46 H 4.264130 7.361829 6.146447 2.675789 3.060781 47 H 4.441083 8.569635 6.762684 3.924956 2.517508 48 H 3.087292 7.837942 5.632360 3.766486 2.474371 36 37 38 39 40 36 H 0.000000 37 H 2.338935 0.000000 38 H 4.728209 2.460333 0.000000 39 H 6.286950 4.955021 4.298850 0.000000 40 H 4.741856 4.295197 4.955274 2.475049 0.000000 41 H 8.230037 8.803048 10.088284 7.376177 5.490813 42 H 11.091921 12.211021 13.890092 11.609731 9.535696 43 H 9.704477 11.110589 13.083678 11.552992 9.254581 44 H 5.990902 6.998195 8.950571 8.256231 6.085225 45 H 4.823600 5.433603 7.239476 6.611072 4.565666 46 H 5.824998 6.905006 8.480400 6.379185 4.037532 47 H 5.396772 7.009174 8.906386 7.543328 5.144500 48 H 6.716262 8.127392 9.939379 8.087573 5.699681 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950669 2.521472 0.000000 44 H 4.457431 5.962416 4.521262 0.000000 45 H 4.539033 7.172149 6.078914 1.773600 0.000000 46 H 3.520193 6.447698 6.092972 4.761706 4.400286 47 H 4.914625 6.921812 6.018942 4.921188 4.846897 48 H 3.562709 5.185052 4.589845 4.430113 4.750985 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329309 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5977223406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5552725985 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000036 0.000011 -0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1400 188. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2265 855. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001478 0.000000349 -0.000001776 2 9 0.000000051 0.000000766 0.000000449 3 9 -0.000000826 0.000001583 0.000000668 4 8 -0.000000897 0.000000015 0.000000477 5 7 0.000000100 -0.000000024 -0.000004568 6 7 0.000000063 0.000001275 -0.000001429 7 7 -0.000001370 -0.000002681 0.000000698 8 7 -0.000001933 0.000000997 0.000001336 9 7 -0.000000506 -0.000002795 -0.000001526 10 6 0.000003069 -0.000000233 0.000004217 11 6 -0.000002082 0.000000908 0.000001074 12 6 -0.000000454 -0.000000897 0.000002387 13 6 0.000001777 0.000002250 0.000000689 14 6 -0.000000166 -0.000000061 0.000001558 15 6 0.000000056 0.000000485 -0.000000648 16 6 0.000001255 -0.000000428 0.000002639 17 6 0.000002490 0.000001064 -0.000001475 18 6 -0.000000185 -0.000001679 -0.000000145 19 6 0.000000458 -0.000000228 -0.000000601 20 6 0.000000088 -0.000001584 0.000000115 21 6 -0.000000272 -0.000001867 -0.000000919 22 6 0.000000725 -0.000000848 -0.000001573 23 6 -0.000000809 -0.000001399 -0.000001163 24 6 -0.000001097 -0.000000653 -0.000000647 25 6 0.000000161 -0.000000475 -0.000000166 26 6 0.000002133 -0.000000102 0.000002944 27 6 0.000001604 -0.000000057 -0.000000838 28 6 0.000000120 0.000000280 0.000000472 29 6 0.000000234 0.000000990 -0.000000348 30 6 -0.000000168 0.000001290 -0.000000378 31 6 -0.000002623 0.000001640 0.000000702 32 1 0.000002131 -0.000000583 0.000000818 33 1 0.000000739 -0.000000462 0.000000784 34 1 0.000000220 0.000000404 -0.000000014 35 1 -0.000000917 0.000001946 -0.000000199 36 1 0.000000642 -0.000000411 0.000000056 37 1 -0.000000161 -0.000000435 -0.000000678 38 1 -0.000000108 -0.000001431 -0.000000600 39 1 -0.000000292 -0.000000957 -0.000001229 40 1 -0.000000553 -0.000000521 -0.000000319 41 1 -0.000000284 0.000000103 -0.000000492 42 1 -0.000000313 0.000001494 0.000000962 43 1 0.000000339 0.000001823 0.000000824 44 1 -0.000000050 0.000000416 0.000000107 45 1 0.000000429 -0.000000625 0.000000109 46 1 -0.000000452 0.000000389 -0.000000681 47 1 -0.000000511 0.000000289 -0.000000517 48 1 -0.000000376 0.000000682 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004568 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003688 RMS 0.000000792 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= 5.62D-10 DEPred=-1.92D-11 R=-2.92D+01 Trust test=-2.92D+01 RLast= 2.88D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00075 0.00305 0.00336 0.00425 0.00514 Eigenvalues --- 0.00534 0.00797 0.00894 0.00962 0.01271 Eigenvalues --- 0.01462 0.01633 0.01701 0.01740 0.01834 Eigenvalues --- 0.01930 0.01965 0.02026 0.02093 0.02121 Eigenvalues --- 0.02154 0.02177 0.02194 0.02275 0.02327 Eigenvalues --- 0.02386 0.02445 0.02571 0.02673 0.02753 Eigenvalues --- 0.02938 0.03128 0.03477 0.04340 0.04521 Eigenvalues --- 0.04553 0.04820 0.04902 0.05147 0.05287 Eigenvalues --- 0.05516 0.05569 0.06079 0.06640 0.06998 Eigenvalues --- 0.07299 0.07609 0.07914 0.08524 0.10639 Eigenvalues --- 0.11261 0.12686 0.13034 0.13341 0.13665 Eigenvalues --- 0.14153 0.14540 0.14819 0.14991 0.15341 Eigenvalues --- 0.15436 0.15646 0.15734 0.15891 0.16047 Eigenvalues --- 0.16656 0.17195 0.17478 0.17876 0.18755 Eigenvalues --- 0.19596 0.20346 0.21103 0.21315 0.21832 Eigenvalues --- 0.22029 0.22375 0.22758 0.23201 0.23458 Eigenvalues --- 0.23905 0.24093 0.24689 0.25440 0.26413 Eigenvalues --- 0.27363 0.28022 0.28809 0.28999 0.30069 Eigenvalues --- 0.30647 0.31303 0.32276 0.32434 0.33636 Eigenvalues --- 0.33754 0.33966 0.34224 0.34423 0.34622 Eigenvalues --- 0.35061 0.35138 0.35343 0.35434 0.35605 Eigenvalues --- 0.35731 0.35825 0.35992 0.36240 0.36667 Eigenvalues --- 0.37119 0.37720 0.38293 0.38681 0.39444 Eigenvalues --- 0.39880 0.41133 0.41233 0.42016 0.42880 Eigenvalues --- 0.43612 0.45038 0.45832 0.46454 0.47183 Eigenvalues --- 0.47537 0.47628 0.48115 0.48364 0.49273 Eigenvalues --- 0.50228 0.51015 0.53340 0.54787 0.57318 Eigenvalues --- 0.59178 0.62474 1.25355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 220 219 218 217 216 RFO step: Lambda=-3.09114582D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02137 0.63397 0.01361 0.37958 -0.04854 Iteration 1 RMS(Cart)= 0.00005830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24841 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 -0.00001 0.00000 -0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63556 0.00000 0.00001 0.00000 0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10681 A5 2.26123 0.00000 0.00001 0.00000 0.00001 2.26124 A6 1.78635 0.00000 0.00001 0.00000 0.00001 1.78636 A7 1.78503 0.00000 0.00001 0.00000 0.00001 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01129 0.00000 -0.00001 0.00000 -0.00001 2.01128 A10 2.12194 0.00000 0.00001 0.00000 0.00001 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95485 0.00000 -0.00001 0.00000 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94220 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 0.00000 -0.00001 1.88481 A30 1.91555 0.00000 0.00001 0.00000 0.00001 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24477 0.00000 -0.00001 0.00000 -0.00001 2.24476 A45 1.99304 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08165 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00001 0.00000 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09036 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00001 0.00000 0.00000 2.09788 A67 2.14016 0.00000 -0.00001 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08491 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14009 0.00000 0.00001 0.00000 0.00001 3.14011 A85 3.14379 0.00000 0.00003 0.00000 0.00003 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12912 0.00000 -0.00001 0.00000 -0.00001 3.12912 D3 0.00841 0.00000 -0.00001 0.00000 -0.00001 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21051 0.00000 -0.00001 0.00001 -0.00001 1.21050 D6 -0.90691 0.00000 -0.00002 0.00001 -0.00001 -0.90691 D7 -3.00543 0.00000 -0.00001 0.00001 -0.00001 -3.00544 D8 0.00668 0.00000 0.00000 0.00000 -0.00001 0.00667 D9 3.08187 0.00000 0.00003 0.00000 0.00003 3.08190 D10 -0.00846 0.00000 0.00001 0.00000 0.00001 -0.00845 D11 3.13700 0.00000 -0.00001 0.00000 -0.00001 3.13698 D12 -3.07599 0.00000 -0.00003 0.00000 -0.00003 -3.07602 D13 0.06946 0.00000 -0.00005 0.00000 -0.00005 0.06941 D14 -1.60691 0.00000 -0.00007 0.00001 -0.00007 -1.60698 D15 2.53419 0.00000 -0.00007 0.00001 -0.00006 2.53413 D16 0.48841 0.00000 -0.00008 0.00001 -0.00007 0.48834 D17 1.45351 0.00000 -0.00003 0.00001 -0.00003 1.45349 D18 -0.68857 0.00000 -0.00003 0.00001 -0.00002 -0.68859 D19 -2.73435 0.00000 -0.00004 0.00001 -0.00003 -2.73438 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D22 -0.00183 0.00000 0.00001 0.00000 0.00001 -0.00182 D23 -3.13646 0.00000 -0.00001 0.00000 -0.00001 -3.13647 D24 0.00607 0.00000 -0.00001 0.00000 -0.00001 0.00606 D25 -3.13956 0.00000 0.00001 0.00000 0.00002 -3.13954 D26 -0.00733 0.00000 0.00001 0.00000 0.00001 -0.00732 D27 -3.13698 0.00000 0.00002 0.00000 0.00002 -3.13696 D28 0.01423 0.00000 -0.00002 0.00000 -0.00002 0.01421 D29 -3.13895 0.00000 -0.00001 -0.00001 -0.00001 -3.13896 D30 0.92556 0.00000 0.00005 0.00000 0.00005 0.92560 D31 3.05048 0.00000 0.00005 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D50 2.03797 0.00000 0.00000 -0.00001 0.00000 2.03797 D51 -1.06741 0.00000 0.00000 0.00000 0.00000 -1.06741 D52 -2.13562 0.00000 0.00000 -0.00001 0.00000 -2.13562 D53 1.04219 0.00000 0.00000 0.00000 0.00000 1.04219 D54 1.00222 0.00000 -0.00003 -0.00001 -0.00003 1.00219 D55 3.10027 0.00000 -0.00003 -0.00001 -0.00003 3.10024 D56 -1.08979 0.00000 -0.00003 -0.00001 -0.00003 -1.08983 D57 -1.13639 0.00000 -0.00003 -0.00001 -0.00004 -1.13643 D58 0.96166 0.00000 -0.00003 -0.00001 -0.00004 0.96162 D59 3.05478 0.00000 -0.00003 -0.00001 -0.00004 3.05474 D60 3.07979 0.00000 -0.00003 -0.00001 -0.00004 3.07975 D61 -1.10534 0.00000 -0.00003 -0.00001 -0.00004 -1.10538 D62 0.98778 0.00000 -0.00003 -0.00001 -0.00004 0.98774 D63 2.36329 0.00000 0.00003 -0.00001 0.00002 2.36331 D64 -0.79130 0.00000 0.00002 -0.00001 0.00001 -0.79129 D65 -1.77246 0.00000 0.00003 0.00000 0.00002 -1.77244 D66 1.35613 0.00000 0.00002 -0.00001 0.00001 1.35614 D67 0.30342 0.00000 0.00003 -0.00001 0.00003 0.30345 D68 -2.85117 0.00000 0.00002 -0.00001 0.00002 -2.85116 D69 -0.01442 0.00000 0.00002 0.00000 0.00002 -0.01440 D70 3.13975 0.00000 0.00001 0.00000 0.00001 3.13977 D71 3.10201 0.00000 0.00001 0.00000 0.00001 3.10202 D72 -0.02701 0.00000 0.00000 0.00001 0.00001 -0.02701 D73 2.82941 0.00000 0.00004 0.00000 0.00004 2.82945 D74 -0.31147 0.00000 0.00005 0.00000 0.00004 -0.31143 D75 -0.32533 0.00000 0.00005 -0.00001 0.00004 -0.32529 D76 2.81697 0.00000 0.00006 -0.00001 0.00005 2.81702 D77 3.12942 0.00000 0.00002 0.00000 0.00002 3.12944 D78 -0.03279 0.00000 0.00001 0.00000 0.00001 -0.03278 D79 -0.01287 0.00000 0.00001 0.00000 0.00001 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13302 0.00000 -0.00001 0.00000 -0.00001 -3.13303 D82 0.00339 0.00000 -0.00002 0.00000 -0.00001 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 -0.00001 0.00000 0.00000 -3.13751 D85 0.00729 0.00000 -0.00001 0.00000 -0.00001 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01747 0.00000 0.00001 0.00000 0.00001 0.01748 D89 3.14009 0.00000 0.00001 0.00000 0.00001 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00864 0.00000 0.00001 0.00000 0.00001 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13955 0.00000 -0.00001 0.00000 -0.00001 3.13954 D94 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10664 0.00000 0.00001 0.00000 0.00002 -3.10662 D102 0.02491 0.00000 0.00001 0.00000 0.00002 0.02493 D103 0.00068 0.00000 0.00002 0.00000 0.00002 0.00069 D104 3.13223 0.00000 0.00001 0.00000 0.00001 3.13225 D105 -0.02619 0.00000 -0.00001 0.00000 -0.00001 -0.02620 D106 3.10461 0.00000 -0.00002 -0.00001 -0.00002 3.10458 D107 -3.13261 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00182 0.00000 -0.00002 0.00000 -0.00002 -0.00183 D109 3.14069 0.00000 -0.00001 0.00000 -0.00001 3.14068 D110 0.00094 0.00000 -0.00001 0.00000 -0.00001 0.00094 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00001 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13866 0.00000 -0.00001 0.00000 -0.00001 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13976 0.00000 0.00001 0.00000 0.00001 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D123 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D124 -3.13970 0.00000 0.00002 0.00000 0.00002 -3.13967 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.085480D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925156 6.666754 2 9 0 -2.032090 10.800163 2.837376 3 9 0 2.387638 9.510126 -0.021462 4 8 0 1.075912 8.398690 4.442608 5 7 0 1.120337 11.153818 5.092942 6 7 0 2.125807 10.890925 5.957487 7 7 0 2.739740 12.499691 4.489637 8 7 0 -0.505160 7.357809 6.483479 9 7 0 3.779317 4.284796 11.994638 10 6 0 3.068388 11.722543 5.555535 11 6 0 1.508212 12.107776 4.225952 12 6 0 -0.107251 10.392682 5.135207 13 6 0 -0.066058 9.168020 4.179965 14 6 0 -1.360499 8.308937 4.362937 15 6 0 -1.357688 7.090950 3.428102 16 6 0 -1.491116 7.853087 5.792529 17 6 0 -2.205369 7.240698 8.035377 18 6 0 -0.886391 7.012510 7.763414 19 6 0 2.993013 4.750020 11.280908 20 6 0 0.113069 6.438019 8.683207 21 6 0 -0.104054 6.415721 10.065688 22 6 0 0.834609 5.860836 10.920556 23 6 0 2.016610 5.324470 10.398245 24 6 0 2.249167 5.351267 9.019397 25 6 0 1.301636 5.904959 8.172565 26 6 0 0.048613 9.657473 2.738919 27 6 0 1.174550 9.344553 1.979864 28 6 0 1.292226 9.826361 0.686056 29 6 0 0.322376 10.622766 0.099414 30 6 0 -0.806472 10.941934 0.845701 31 6 0 -0.921983 10.458229 2.137358 32 1 0 4.026204 11.775181 6.052813 33 1 0 0.868650 12.478529 3.437747 34 1 0 0.945597 7.984822 5.312583 35 1 0 -2.220457 8.939518 4.125053 36 1 0 -2.753223 7.027905 8.941046 37 1 0 -1.004666 6.851722 10.484430 38 1 0 0.662248 5.848793 11.990678 39 1 0 3.167298 4.937688 8.618035 40 1 0 1.476160 5.923291 7.103276 41 1 0 1.956075 8.733250 2.410514 42 1 0 0.450906 10.982984 -0.913991 43 1 0 -1.596983 11.561113 0.438679 44 1 0 -0.943540 11.046108 4.882730 45 1 0 -0.223648 10.055665 6.165872 46 1 0 -0.469854 6.482165 3.610072 47 1 0 -2.246596 6.478273 3.596319 48 1 0 -1.352114 7.411017 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883087 0.000000 3 F 8.726243 5.419515 0.000000 4 O 4.657314 4.243055 4.783705 0.000000 5 N 5.457450 3.892357 5.519502 2.831190 0.000000 6 N 5.954416 5.199177 6.141904 3.099737 1.351858 7 N 7.647160 5.328107 5.423236 4.425918 2.190393 8 N 2.553918 5.241696 7.437405 2.783589 4.357236 9 N 9.351044 12.652189 13.176778 9.014747 10.093910 10 C 7.234705 5.852696 6.038303 4.031943 2.081428 11 C 6.608504 4.021410 5.055858 3.740474 1.346164 12 C 4.090962 3.025074 5.796086 2.419829 1.445021 13 C 4.033554 2.886472 4.877463 1.401765 2.486856 14 C 2.846977 2.997429 5.891887 2.439365 3.844581 15 C 3.720799 3.816023 5.637319 2.943096 5.041745 16 C 1.735411 4.208424 7.182826 2.951203 4.266606 17 C 1.718988 6.302303 9.547705 5.001573 5.918678 18 C 2.540568 6.318606 8.806908 4.098765 5.320602 19 C 8.194541 11.539025 12.278788 7.984385 9.099805 20 C 3.987160 7.602877 9.506985 4.770112 6.011934 21 C 4.706510 8.671168 10.841332 6.078118 6.976883 22 C 6.080500 9.897106 11.638599 6.961519 7.877715 23 C 6.763047 10.175555 11.235109 6.767965 7.932896 24 C 6.292304 9.286389 9.952508 5.622305 7.096542 25 C 4.975341 7.971261 9.017689 4.492463 6.088306 26 C 5.258605 2.375871 3.621111 2.354238 2.988154 27 C 6.427495 3.624454 2.346125 2.639980 3.601060 28 C 7.596579 4.077689 1.341832 4.024515 4.605684 29 C 7.833838 3.615442 2.349018 4.937375 5.084691 30 C 6.909913 2.342864 3.606159 4.790533 4.668677 31 C 5.585913 1.356202 4.063618 3.680688 3.659288 32 H 8.025324 6.927670 6.686717 4.764208 3.122740 33 H 6.785084 3.404652 4.804671 4.206874 2.134918 34 H 4.161074 4.787422 5.732195 0.972175 3.181401 35 H 2.842372 2.270593 6.225249 3.355501 4.123207 36 H 2.456181 7.211432 10.626214 6.064426 6.843649 37 H 4.434247 8.667365 11.355554 6.574612 7.217466 38 H 6.781112 10.749812 12.675718 7.977873 8.713891 39 H 7.115225 9.737467 9.805914 5.812625 7.433478 40 H 4.912361 7.368148 8.028578 3.656084 5.614843 41 H 6.574003 4.512184 2.589264 2.239649 3.708507 42 H 8.868348 4.502383 2.591688 5.980164 6.046533 43 H 7.344756 2.553842 4.505050 5.759925 5.404801 44 H 4.135818 2.330000 6.124302 3.358678 2.077349 45 H 3.526246 3.860522 6.737917 2.721041 2.040444 46 H 4.215347 4.656473 5.524658 2.599149 5.152858 47 H 3.474403 4.393260 6.614876 3.929792 5.952884 48 H 4.613704 3.486324 4.917015 3.333123 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436390 6.398729 0.000000 9 N 9.100671 11.175431 7.627124 0.000000 10 C 1.319702 1.359451 5.716837 9.863444 0.000000 11 C 2.204624 1.319010 5.631365 11.256527 2.085748 12 C 2.431241 3.600223 3.344641 9.973137 3.468413 13 C 3.306396 4.366742 2.962405 9.985083 4.271127 14 C 4.622075 5.864336 2.476478 10.042622 5.717520 15 C 5.742154 6.868061 3.183292 10.375396 6.750391 16 C 4.726288 6.417834 1.301853 8.886861 5.984808 17 C 6.033313 8.042598 2.304955 7.760771 7.351807 18 C 5.232285 7.346809 1.379421 6.863855 6.534479 19 C 8.173222 10.307420 6.484836 1.159361 9.022286 20 C 5.595447 7.824916 2.463133 5.389185 6.814869 21 C 6.471248 8.728930 3.725674 4.831382 7.652989 22 C 7.183387 9.437195 4.870685 3.508398 8.254262 23 C 7.121634 9.323002 5.081258 2.595482 8.092800 24 C 6.330744 8.476990 4.247754 3.511520 7.298125 25 C 5.517761 7.689122 2.868502 4.834466 6.619256 26 C 4.024341 4.287818 4.429091 11.333672 4.617021 27 C 4.372373 4.324775 5.201069 11.518751 4.693281 28 C 5.442071 4.869211 6.552438 12.836610 5.519246 29 C 6.135250 5.351687 7.218105 13.914620 6.206396 30 C 5.893320 5.317941 6.687397 13.771192 6.148693 31 C 4.906081 4.807182 5.354914 12.545097 5.404210 32 H 2.098215 2.150214 6.342862 9.564105 1.080494 33 H 3.232649 2.146601 6.114376 12.199574 3.145693 34 H 3.202223 4.927498 1.966936 8.146779 4.305325 35 H 5.104489 6.116479 3.317562 10.935908 6.145192 36 H 6.901411 8.940254 3.346979 7.715124 8.209292 37 H 6.827022 9.047524 4.063649 5.635275 8.037952 38 H 7.997780 10.237971 5.828312 3.487437 9.038889 39 H 6.603351 8.626144 4.888789 3.493177 7.444659 40 H 5.139286 7.188657 2.523414 5.649302 6.209833 41 H 4.155164 4.372981 4.953640 10.722331 4.479315 42 H 7.073258 6.061217 8.293281 14.919006 7.018043 43 H 6.690706 6.008190 7.443080 14.676156 6.926323 44 H 3.255775 3.979193 4.044518 10.890360 4.123808 45 H 2.502203 4.191026 2.731034 9.126947 3.740119 46 H 5.628940 6.876463 3.004074 9.653228 6.615553 47 H 6.645638 7.868865 3.484519 10.566680 7.719452 48 H 6.080896 6.860950 4.186640 11.334639 6.941925 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335057 1.553700 0.000000 14 C 4.762294 2.551280 1.564315 0.000000 15 C 5.832537 3.921637 2.558872 1.535388 0.000000 16 C 5.436222 2.965923 2.521944 1.506185 2.487804 17 C 7.210468 4.769496 4.812008 3.916855 4.687000 18 C 6.649022 4.352022 4.261487 3.669978 4.361560 19 C 10.301146 8.900613 8.905056 8.915002 9.277667 20 C 7.345726 5.317537 5.269172 4.933200 5.495959 21 C 8.312727 6.334499 6.497564 6.138753 6.788600 22 C 9.181271 7.409116 7.562026 7.335807 7.902925 23 C 9.185255 7.609016 7.601143 7.532386 7.942873 24 C 8.317244 6.786421 6.583918 6.592429 6.877390 25 C 7.354820 5.599122 5.334699 5.232527 5.566733 26 C 3.216470 2.511379 1.526214 2.538027 3.006609 27 C 3.576541 3.563394 2.531939 3.630153 3.686238 28 C 4.216914 4.698319 3.806014 4.781106 4.692902 29 C 4.543102 5.059321 4.349490 5.134540 5.135806 30 C 4.259466 4.380691 3.848676 4.428383 4.669337 31 C 3.604036 3.107280 2.563102 3.124893 3.632414 32 H 3.128629 4.454071 5.201101 6.624734 7.603777 33 H 1.080631 2.860858 3.519096 4.817736 5.829466 34 H 4.300704 2.633960 1.925156 2.514946 3.107314 35 H 4.893978 2.756400 2.167179 1.092588 2.155763 36 H 8.136156 5.727766 5.871017 4.953767 5.687183 37 H 8.550393 6.477495 6.781777 6.302600 7.069202 38 H 10.009071 8.260541 8.517918 8.265969 8.884864 39 H 8.570480 7.253256 6.931577 7.069096 7.214391 40 H 6.821135 5.133804 4.631679 4.609490 4.785502 41 H 3.857955 3.799340 2.721948 3.871907 3.835839 42 H 5.366756 6.103507 5.432287 6.186897 6.105138 43 H 4.927931 5.063784 4.697643 5.102193 5.382961 44 H 2.751288 1.090912 2.188851 2.817117 4.234470 45 H 3.312671 1.090596 2.180958 2.755734 4.191775 46 H 5.994960 4.213035 2.775184 2.167290 1.091779 47 H 6.796052 4.718853 3.511428 2.173522 1.092624 48 H 5.799545 4.243882 2.822657 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716975 3.036161 2.503733 3.720637 1.399606 22 C 5.972832 4.412453 3.775678 2.454073 2.420639 23 C 6.317488 5.203862 4.268399 1.436123 2.793710 24 C 5.537283 4.937726 3.764166 2.455450 2.420118 25 C 4.154424 3.755277 2.486270 3.722422 1.399143 26 C 3.866666 6.242893 5.754617 10.281933 6.760444 27 C 4.885351 7.247020 6.567751 10.532139 7.383054 28 C 6.141405 8.539985 7.921686 11.870669 8.765026 29 C 6.585699 8.989293 8.557567 12.909192 9.551828 30 C 5.872037 8.206553 7.956225 12.714929 9.086105 31 C 4.524484 6.840045 6.597481 11.468014 7.751230 32 H 6.774318 7.957675 7.052856 8.817786 7.121580 33 H 5.701596 7.617261 7.188110 11.214184 8.035764 34 H 2.487020 4.230357 3.210630 7.090610 3.800896 35 H 2.119610 4.263432 4.327905 9.794816 5.699088 36 H 3.490989 1.079658 2.207288 6.609307 2.937699 37 H 4.822168 2.755150 2.728328 4.586170 2.159835 38 H 6.860847 5.079866 4.649977 2.672740 3.404138 39 H 6.179308 5.874427 4.633320 2.675161 3.403462 40 H 3.774506 4.019705 2.683995 4.596739 2.149219 41 H 4.908751 7.154328 6.300325 9.778816 6.929028 42 H 7.651478 10.057420 9.635890 13.929383 10.624361 43 H 6.513399 8.760476 8.651385 13.601947 9.856094 44 H 3.364960 5.100250 4.956967 9.801727 6.065850 45 H 2.568504 3.917436 3.500309 8.041167 4.420149 46 H 2.772277 4.813596 4.207732 8.592642 5.106705 47 H 2.698926 4.504246 4.415908 9.460088 5.607679 48 H 3.440136 5.718213 5.414472 10.252828 6.540387 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786653 2.423849 1.398578 0.000000 25 C 2.412625 2.787744 2.408693 1.386187 0.000000 26 C 8.013353 9.053808 9.017383 7.926554 6.721305 27 C 8.694449 9.601449 9.366924 8.164323 7.084949 28 C 10.077676 10.985436 10.729322 9.507196 8.451349 29 C 10.826250 11.833659 11.705054 10.538848 9.401725 30 C 10.295056 11.402343 11.435768 10.363484 9.137734 31 C 8.936963 10.068079 10.160367 9.137818 7.880386 32 H 7.866767 8.298234 8.033239 7.295557 6.810002 33 H 9.035120 9.989367 10.047233 9.157429 8.112817 34 H 5.114280 5.997750 5.838536 4.730262 3.554166 35 H 6.792633 8.061673 8.388936 7.537088 6.164093 36 H 2.942395 4.260639 5.270334 5.276473 4.277085 37 H 1.084686 2.134242 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405048 3.871687 39 H 3.870662 3.405179 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259344 9.051479 8.684889 7.429741 6.452035 42 H 11.904673 12.901168 12.745073 11.559506 10.443926 43 H 11.017405 12.176845 12.294174 11.268708 10.010348 44 H 7.000592 8.155012 8.480598 7.728947 6.503480 45 H 5.335922 6.428337 6.731712 6.032312 4.856097 46 H 6.466313 7.451902 7.321342 6.158961 4.928254 47 H 6.815214 7.969913 8.110017 7.133850 5.818993 48 H 7.846048 8.947732 8.940589 7.825832 6.543776 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593551 5.534329 6.330451 7.105586 7.152837 33 H 3.019798 3.469986 3.845154 3.858334 3.447588 34 H 3.197826 3.606702 4.991609 5.875737 5.636248 35 H 2.754180 4.036330 4.995211 5.050257 4.094286 36 H 7.295978 8.321798 9.609468 10.027801 9.200222 37 H 8.305094 9.126381 10.494395 11.127909 10.472546 38 H 10.023854 10.615988 12.000516 12.818287 12.341303 39 H 8.158834 8.213210 9.504278 10.629232 10.594857 40 H 5.918583 6.168092 7.513221 8.512953 8.339930 41 H 2.144865 1.081634 2.146937 3.403002 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975956 4.909022 4.966072 4.040698 45 H 3.460736 4.470269 5.690241 6.117325 5.424886 46 H 3.333211 3.681699 4.778958 5.486066 5.257813 47 H 4.013780 4.746864 5.674731 6.000398 5.437290 48 H 2.671094 3.207134 3.963404 4.282222 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445906 0.000000 33 H 2.996496 4.159737 0.000000 34 H 4.437077 4.940132 4.869736 0.000000 35 H 2.818413 7.125869 4.747586 3.513626 0.000000 36 H 7.836501 8.765795 8.550647 5.269033 5.208828 37 H 9.093258 8.318013 9.210104 5.642291 6.802846 38 H 10.992935 9.038613 10.823522 7.017112 8.929201 39 H 9.444457 7.353190 9.433103 5.014677 8.076474 40 H 7.139825 6.469221 7.535006 2.781724 5.624270 41 H 3.366509 5.177366 4.032966 3.162786 4.519470 42 H 3.386875 7.870621 4.620475 6.928486 6.058375 43 H 2.134827 7.948871 3.989412 6.558163 4.566271 44 H 2.807692 5.157421 2.724671 3.622856 2.577269 45 H 4.108365 4.585930 3.808681 2.526585 3.065612 46 H 4.264082 7.361897 6.146354 2.675821 3.060784 47 H 4.441082 8.569691 6.762615 3.924964 2.517532 48 H 3.087268 7.838001 5.632262 3.766537 2.474364 36 37 38 39 40 36 H 0.000000 37 H 2.338916 0.000000 38 H 4.728214 2.460336 0.000000 39 H 6.286964 4.955021 4.298850 0.000000 40 H 4.741862 4.295193 4.955270 2.475046 0.000000 41 H 8.230039 8.803082 10.088292 7.376087 5.490738 42 H 11.091928 12.211062 13.890107 11.609647 9.535629 43 H 9.704489 11.110640 13.083708 11.552921 9.254518 44 H 5.990897 6.998261 8.950619 8.256167 6.085149 45 H 4.823658 5.433708 7.239541 6.610999 4.565588 46 H 5.825023 6.905026 8.480411 6.379182 4.037547 47 H 5.396747 7.009132 8.906340 7.543294 5.144479 48 H 6.716252 8.127397 9.939382 8.087569 5.699685 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457458 5.962419 4.521261 0.000000 45 H 4.539019 7.172127 6.078911 1.773606 0.000000 46 H 3.520150 6.447660 6.092935 4.761682 4.400299 47 H 4.914621 6.921837 6.018965 4.921171 4.846923 48 H 3.562742 5.185066 4.589831 4.430094 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729433 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5983778073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5559278652 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000040 -0.000005 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000205 0.000000123 0.000000041 2 9 0.000000282 0.000000783 0.000000492 3 9 -0.000000165 0.000000969 0.000000070 4 8 -0.000000117 -0.000000124 0.000000123 5 7 0.000000298 -0.000000064 0.000000405 6 7 0.000000219 -0.000000550 0.000000604 7 7 0.000000272 0.000000077 0.000000231 8 7 -0.000000132 -0.000000192 -0.000000388 9 7 -0.000000131 -0.000001845 -0.000000963 10 6 0.000000087 -0.000000540 0.000000542 11 6 0.000000570 0.000000219 0.000000819 12 6 0.000000610 0.000000176 0.000000609 13 6 -0.000000001 0.000000651 0.000000379 14 6 -0.000000369 0.000000415 -0.000000015 15 6 -0.000000419 0.000000681 -0.000000213 16 6 0.000000199 0.000000276 0.000000102 17 6 -0.000000054 -0.000000077 -0.000000107 18 6 0.000000023 -0.000000317 -0.000000608 19 6 0.000000042 -0.000001717 -0.000001145 20 6 -0.000000202 -0.000000593 -0.000000526 21 6 -0.000000053 -0.000000889 -0.000000291 22 6 -0.000000385 -0.000000952 -0.000000522 23 6 -0.000000050 -0.000001450 -0.000000546 24 6 -0.000000303 -0.000000975 -0.000001192 25 6 0.000000095 -0.000000784 -0.000000698 26 6 0.000000296 0.000000597 -0.000000034 27 6 -0.000000205 0.000000562 0.000000140 28 6 0.000000006 0.000000738 0.000000341 29 6 -0.000000200 0.000001218 0.000000386 30 6 0.000000012 0.000001125 0.000000703 31 6 -0.000000231 0.000001111 0.000000593 32 1 0.000000443 -0.000000563 0.000000510 33 1 0.000000598 0.000000319 0.000000973 34 1 0.000000134 -0.000000033 -0.000000277 35 1 -0.000000047 0.000000565 0.000000261 36 1 0.000000039 -0.000000357 -0.000000136 37 1 0.000000099 -0.000000865 -0.000000268 38 1 0.000000028 -0.000001441 -0.000000568 39 1 -0.000000358 -0.000001087 -0.000000885 40 1 -0.000000343 -0.000000510 -0.000000514 41 1 -0.000000144 0.000000439 0.000000006 42 1 -0.000000015 0.000001308 0.000000483 43 1 0.000000163 0.000001308 0.000000809 44 1 0.000000396 0.000000132 0.000000655 45 1 0.000000189 0.000000017 0.000000395 46 1 -0.000000338 0.000000448 -0.000000375 47 1 -0.000000347 0.000000773 -0.000000316 48 1 -0.000000287 0.000000895 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000455 RMS 0.000000124 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= -4.58D-10 DEPred=-5.09D-10 R= 9.00D-01 Trust test= 9.00D-01 RLast= 2.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00147 0.00345 0.00394 0.00588 0.00614 Eigenvalues --- 0.00781 0.00846 0.00968 0.01246 0.01530 Eigenvalues --- 0.01687 0.01697 0.01756 0.01876 0.01898 Eigenvalues --- 0.01973 0.02011 0.02088 0.02128 0.02136 Eigenvalues --- 0.02200 0.02216 0.02252 0.02335 0.02357 Eigenvalues --- 0.02487 0.02589 0.02724 0.02921 0.02942 Eigenvalues --- 0.03064 0.03361 0.03753 0.04466 0.04693 Eigenvalues --- 0.04887 0.04978 0.05190 0.05322 0.05529 Eigenvalues --- 0.05607 0.05833 0.06349 0.06659 0.06992 Eigenvalues --- 0.07695 0.08180 0.08512 0.09039 0.10775 Eigenvalues --- 0.12007 0.12475 0.13400 0.13593 0.14055 Eigenvalues --- 0.14501 0.14734 0.15010 0.15183 0.15387 Eigenvalues --- 0.15541 0.15732 0.15797 0.16081 0.16303 Eigenvalues --- 0.16947 0.17182 0.18089 0.18709 0.19479 Eigenvalues --- 0.20232 0.20506 0.21041 0.21870 0.21924 Eigenvalues --- 0.22056 0.22804 0.23363 0.23724 0.23837 Eigenvalues --- 0.24138 0.24375 0.25820 0.26114 0.26914 Eigenvalues --- 0.27545 0.28783 0.29075 0.29562 0.30516 Eigenvalues --- 0.31453 0.32082 0.32482 0.32836 0.33354 Eigenvalues --- 0.33683 0.34005 0.34558 0.34640 0.34658 Eigenvalues --- 0.34971 0.35440 0.35501 0.35601 0.35635 Eigenvalues --- 0.35811 0.35913 0.36226 0.36491 0.36886 Eigenvalues --- 0.37191 0.37592 0.38241 0.39264 0.39669 Eigenvalues --- 0.41025 0.42020 0.42450 0.43223 0.43665 Eigenvalues --- 0.44423 0.45511 0.46374 0.47343 0.47648 Eigenvalues --- 0.47919 0.48322 0.48830 0.49654 0.51342 Eigenvalues --- 0.52006 0.53776 0.54423 0.54947 0.57780 Eigenvalues --- 0.63202 0.64273 1.25819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 221 220 219 218 217 RFO step: Lambda=-6.58552181D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.49408 0.03108 0.21104 0.00055 0.26326 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.714236D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925156 6.666751 2 9 0 -2.032091 10.800162 2.837380 3 9 0 2.387639 9.510136 -0.021460 4 8 0 1.075912 8.398685 4.442605 5 7 0 1.120337 11.153811 5.092945 6 7 0 2.125807 10.890917 5.957489 7 7 0 2.739740 12.499686 4.489641 8 7 0 -0.505162 7.357805 6.483474 9 7 0 3.779323 4.284811 11.994637 10 6 0 3.068388 11.722535 5.555538 11 6 0 1.508212 12.107771 4.225956 12 6 0 -0.107250 10.392676 5.135209 13 6 0 -0.066058 9.168016 4.179965 14 6 0 -1.360500 8.308932 4.362934 15 6 0 -1.357687 7.090945 3.428100 16 6 0 -1.491118 7.853083 5.792525 17 6 0 -2.205370 7.240700 8.035375 18 6 0 -0.886393 7.012509 7.763410 19 6 0 2.993017 4.750031 11.280906 20 6 0 0.113068 6.438020 8.683204 21 6 0 -0.104052 6.415730 10.065687 22 6 0 0.834612 5.860849 10.920556 23 6 0 2.016611 5.324477 10.398244 24 6 0 2.249164 5.351264 9.019395 25 6 0 1.301632 5.904953 8.172563 26 6 0 0.048613 9.657472 2.738919 27 6 0 1.174549 9.344554 1.979864 28 6 0 1.292226 9.826366 0.686058 29 6 0 0.322375 10.622773 0.099418 30 6 0 -0.806472 10.941939 0.845706 31 6 0 -0.921984 10.458231 2.137361 32 1 0 4.026203 11.775175 6.052817 33 1 0 0.868650 12.478525 3.437752 34 1 0 0.945598 7.984815 5.312578 35 1 0 -2.220458 8.939513 4.125048 36 1 0 -2.753223 7.027909 8.941045 37 1 0 -1.004662 6.851735 10.484428 38 1 0 0.662255 5.848813 11.990678 39 1 0 3.167292 4.937680 8.618032 40 1 0 1.476151 5.923278 7.103272 41 1 0 1.956074 8.733250 2.410513 42 1 0 0.450907 10.982995 -0.913986 43 1 0 -1.596982 11.561122 0.438687 44 1 0 -0.943539 11.046103 4.882732 45 1 0 -0.223648 10.055658 6.165874 46 1 0 -0.469857 6.482157 3.610077 47 1 0 -2.246599 6.478272 3.596311 48 1 0 -1.352104 7.411011 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883082 0.000000 3 F 8.726243 5.419515 0.000000 4 O 4.657316 4.243055 4.783705 0.000000 5 N 5.457446 3.892357 5.519499 2.831190 0.000000 6 N 5.954414 5.199176 6.141901 3.099737 1.351858 7 N 7.647156 5.328106 5.423230 4.425917 2.190393 8 N 2.553919 5.241692 7.437405 2.783590 4.357234 9 N 9.351046 12.652181 13.176775 9.014742 10.093895 10 C 7.234702 5.852695 6.038298 4.031942 2.081428 11 C 6.608500 4.021409 5.055853 3.740473 1.346164 12 C 4.090959 3.025074 5.796084 2.419829 1.445020 13 C 4.033552 2.886472 4.877463 1.401765 2.486855 14 C 2.846977 2.997428 5.891888 2.439366 3.844582 15 C 3.720801 3.816027 5.637323 2.943095 5.041746 16 C 1.735411 4.208421 7.182827 2.951204 4.266605 17 C 1.718988 6.302297 9.547705 5.001573 5.918671 18 C 2.540568 6.318601 8.806908 4.098764 5.320595 19 C 8.194543 11.539018 12.278786 7.984381 9.099791 20 C 3.987160 7.602871 9.506984 4.770111 6.011925 21 C 4.706510 8.671159 10.841328 6.078114 6.976869 22 C 6.080501 9.897097 11.638595 6.961514 7.877699 23 C 6.763048 10.175548 11.235107 6.767962 7.932884 24 C 6.292304 9.286385 9.952510 5.622304 7.096535 25 C 4.975340 7.971258 9.017692 4.492464 6.088302 26 C 5.258603 2.375871 3.621111 2.354237 2.988154 27 C 6.427494 3.624455 2.346125 2.639979 3.601059 28 C 7.596579 4.077689 1.341832 4.024514 4.605683 29 C 7.833835 3.615441 2.349018 4.937374 5.084688 30 C 6.909910 2.342864 3.606159 4.790532 4.668675 31 C 5.585909 1.356201 4.063618 3.680688 3.659287 32 H 8.025321 6.927670 6.686714 4.764208 3.122740 33 H 6.785079 3.404651 4.804666 4.206873 2.134918 34 H 4.161077 4.787423 5.732194 0.972175 3.181401 35 H 2.842372 2.270592 6.225247 3.355502 4.123209 36 H 2.456181 7.211426 10.626214 6.064426 6.843641 37 H 4.434247 8.667354 11.355549 6.574608 7.217449 38 H 6.781113 10.749801 12.675713 7.977867 8.713873 39 H 7.115224 9.737465 9.805919 5.812626 7.433475 40 H 4.912359 7.368148 8.028585 3.656089 5.614847 41 H 6.574002 4.512184 2.589265 2.239647 3.708506 42 H 8.868345 4.502383 2.591688 5.980163 6.046531 43 H 7.344752 2.553842 4.505050 5.759924 5.404798 44 H 4.135813 2.329999 6.124299 3.358677 2.077348 45 H 3.526242 3.860521 6.737917 2.721042 2.040445 46 H 4.215344 4.656480 5.524672 2.599151 5.152861 47 H 3.474407 4.393259 6.614879 3.929793 5.952885 48 H 4.613709 3.486332 4.917013 3.333116 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436388 6.398727 0.000000 9 N 9.100653 11.175413 7.627124 0.000000 10 C 1.319702 1.359452 5.716835 9.863426 0.000000 11 C 2.204624 1.319010 5.631363 11.256512 2.085748 12 C 2.431241 3.600222 3.344637 9.973125 3.468412 13 C 3.306396 4.366741 2.962404 9.985076 4.271127 14 C 4.622076 5.864336 2.476477 10.042620 5.717520 15 C 5.742154 6.868061 3.183289 10.375395 6.750390 16 C 4.726287 6.417833 1.301853 8.886861 5.984807 17 C 6.033306 8.042591 2.304955 7.760772 7.351800 18 C 5.232279 7.346803 1.379421 6.863856 6.534473 19 C 8.173206 10.307405 6.484836 1.159361 9.022269 20 C 5.595438 7.824907 2.463133 5.389186 6.814860 21 C 6.471232 8.728915 3.725673 4.831383 7.652973 22 C 7.183369 9.437178 4.870684 3.508400 8.254244 23 C 7.121620 9.322989 5.081258 2.595482 8.092786 24 C 6.330737 8.476985 4.247754 3.511520 7.298118 25 C 5.517757 7.689120 2.868501 4.834466 6.619253 26 C 4.024341 4.287817 4.429089 11.333667 4.617020 27 C 4.372372 4.324774 5.201068 11.518747 4.693279 28 C 5.442069 4.869208 6.552438 12.836606 5.519244 29 C 6.135248 5.351683 7.218103 13.914614 6.206392 30 C 5.893318 5.317938 6.687394 13.771185 6.148690 31 C 4.906081 4.807180 5.354912 12.545090 5.404208 32 H 2.098215 2.150215 6.342862 9.564085 1.080494 33 H 3.232649 2.146601 6.114373 12.199559 3.145693 34 H 3.202223 4.927498 1.966938 8.146774 4.305325 35 H 5.104492 6.116480 3.317562 10.935906 6.145194 36 H 6.901404 8.940246 3.346979 7.715126 8.209284 37 H 6.827005 9.047506 4.063648 5.635276 8.037934 38 H 7.997760 10.237950 5.828311 3.487439 9.038867 39 H 6.603348 8.626144 4.888789 3.493176 7.444657 40 H 5.139291 7.188663 2.523414 5.649302 6.209838 41 H 4.155163 4.372979 4.953640 10.722326 4.479314 42 H 7.073256 6.061213 8.293280 14.919000 7.018039 43 H 6.690703 6.008185 7.443077 14.676148 6.926319 44 H 3.255775 3.979192 4.044514 10.890348 4.123808 45 H 2.502204 4.191026 2.731031 9.126934 3.740120 46 H 5.628941 6.876468 3.004067 9.653222 6.615555 47 H 6.645639 7.868865 3.484521 10.566687 7.719453 48 H 6.080892 6.860947 4.186635 11.334632 6.941920 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335057 1.553699 0.000000 14 C 4.762295 2.551281 1.564316 0.000000 15 C 5.832538 3.921638 2.558873 1.535388 0.000000 16 C 5.436220 2.965921 2.521943 1.506184 2.487803 17 C 7.210461 4.769489 4.812005 3.916855 4.687001 18 C 6.649016 4.352015 4.261484 3.669977 4.361558 19 C 10.301132 8.900601 8.905050 8.915001 9.277666 20 C 7.345718 5.317529 5.269168 4.933199 5.495958 21 C 8.312712 6.334486 6.497557 6.138752 6.788599 22 C 9.181255 7.409102 7.562019 7.335805 7.902924 23 C 9.185243 7.609005 7.601138 7.532385 7.942871 24 C 8.317238 6.786415 6.583915 6.592428 6.877387 25 C 7.354817 5.599118 5.334697 5.232527 5.566730 26 C 3.216469 2.511379 1.526214 2.538027 3.006611 27 C 3.576539 3.563394 2.531939 3.630152 3.686239 28 C 4.216911 4.698318 3.806014 4.781106 4.692906 29 C 4.543099 5.059320 4.349489 5.134539 5.135810 30 C 4.259462 4.380690 3.848675 4.428382 4.669342 31 C 3.604035 3.107279 2.563102 3.124893 3.632418 32 H 3.128629 4.454070 5.201101 6.624735 7.603777 33 H 1.080631 2.860858 3.519095 4.817736 5.829468 34 H 4.300704 2.633960 1.925156 2.514948 3.107311 35 H 4.893979 2.756403 2.167180 1.092588 2.155763 36 H 8.136148 5.727759 5.871014 4.953767 5.687184 37 H 8.550376 6.477481 6.781769 6.302598 7.069202 38 H 10.009052 8.260526 8.517910 8.265967 8.884864 39 H 8.570478 7.253252 6.931576 7.069095 7.214387 40 H 6.821139 5.133805 4.631681 4.609490 4.785497 41 H 3.857954 3.799339 2.721948 3.871906 3.835839 42 H 5.366752 6.103505 5.432286 6.186896 6.105143 43 H 4.927927 5.063782 4.697642 5.102193 5.382967 44 H 2.751287 1.090912 2.188850 2.817117 4.234471 45 H 3.312672 1.090596 2.180958 2.755735 4.191775 46 H 5.994965 4.213037 2.775188 2.167291 1.091779 47 H 6.796052 4.718853 3.511429 2.173522 1.092624 48 H 5.799543 4.243882 2.822655 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615144 5.704508 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716974 3.036162 2.503733 3.720638 1.399606 22 C 5.972831 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203862 4.268399 1.436124 2.793710 24 C 5.537282 4.937726 3.764166 2.455450 2.420118 25 C 4.154424 3.755277 2.486270 3.722423 1.399143 26 C 3.866665 6.242890 5.754614 10.281928 6.760440 27 C 4.885351 7.247018 6.567749 10.532135 7.383052 28 C 6.141405 8.539983 7.921685 11.870665 8.765025 29 C 6.585697 8.989290 8.557564 12.909187 9.551825 30 C 5.872035 8.206548 7.956221 12.714923 9.086101 31 C 4.524482 6.840041 6.597477 11.468008 7.751225 32 H 6.774318 7.957669 7.052851 8.817768 7.121572 33 H 5.701594 7.617253 7.188103 11.214171 8.035756 34 H 2.487024 4.230358 3.210630 7.090606 3.800895 35 H 2.119610 4.263432 4.327904 9.794815 5.699087 36 H 3.490989 1.079658 2.207288 6.609308 2.937699 37 H 4.822167 2.755150 2.728328 4.586172 2.159835 38 H 6.860846 5.079866 4.649977 2.672742 3.404138 39 H 6.179308 5.874426 4.633320 2.675160 3.403462 40 H 3.774506 4.019703 2.683993 4.596740 2.149219 41 H 4.908751 7.154327 6.300324 9.778812 6.929027 42 H 7.651477 10.057417 9.635888 13.929378 10.624358 43 H 6.513397 8.760471 8.651380 13.601940 9.856090 44 H 3.364958 5.100242 4.956960 9.801716 6.065841 45 H 2.568502 3.917428 3.500301 8.041155 4.420139 46 H 2.772272 4.813591 4.207726 8.592635 5.106699 47 H 2.698928 4.504252 4.415913 9.460095 5.607685 48 H 3.440135 5.718215 5.414470 10.252822 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408694 1.386187 0.000000 26 C 8.013347 9.053801 9.017379 7.926552 6.721305 27 C 8.694444 9.601444 9.366921 8.164322 7.084950 28 C 10.077672 10.985431 10.729320 9.507196 8.451350 29 C 10.826244 11.833652 11.705050 10.538848 9.401725 30 C 10.295048 11.402335 11.435763 10.363482 9.137733 31 C 8.936956 10.068071 10.160362 9.137816 7.880385 32 H 7.866751 8.298216 8.033224 7.295552 6.810001 33 H 9.035106 9.989352 10.047222 9.157423 8.112814 34 H 5.114278 5.997746 5.838533 4.730261 3.554166 35 H 6.792632 8.061672 8.388935 7.537087 6.164093 36 H 2.942395 4.260640 5.270334 5.276472 4.277084 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259341 9.051475 8.684886 7.429741 6.452037 42 H 11.904667 12.901162 12.745070 11.559506 10.443927 43 H 11.017396 12.176836 12.294168 11.268705 10.010346 44 H 7.000579 8.154998 8.480587 7.728940 6.503476 45 H 5.335908 6.428323 6.731700 6.032305 4.856091 46 H 6.466307 7.451897 7.321336 6.158954 4.928246 47 H 6.815221 7.969920 8.110024 7.133854 5.818996 48 H 7.846046 8.947729 8.940584 7.825825 6.543770 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393473 1.384085 32 H 5.593551 5.534329 6.330450 7.105584 7.152834 33 H 3.019796 3.469984 3.845152 3.858330 3.447584 34 H 3.197825 3.606701 4.991608 5.875735 5.636247 35 H 2.754179 4.036328 4.995209 5.050254 4.094283 36 H 7.295976 8.321796 9.609466 10.027798 9.200217 37 H 8.305086 9.126375 10.494388 11.127901 10.472537 38 H 10.023846 10.615981 12.000510 12.818279 12.341293 39 H 8.158834 8.213212 9.504281 10.629234 10.594857 40 H 5.918586 6.168096 7.513227 8.512957 8.339933 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740181 3.975954 4.909020 4.966069 4.040695 45 H 3.460737 4.470269 5.690241 6.117324 5.424884 46 H 3.333220 3.681709 4.778971 5.486079 5.257825 47 H 4.013780 4.746864 5.674732 6.000398 5.437290 48 H 2.671094 3.207130 3.963403 4.282225 3.889825 31 32 33 34 35 31 C 0.000000 32 H 6.445905 0.000000 33 H 2.996494 4.159736 0.000000 34 H 4.437077 4.940133 4.869736 0.000000 35 H 2.818411 7.125872 4.747586 3.513629 0.000000 36 H 7.836496 8.765787 8.550639 5.269034 5.208829 37 H 9.093249 8.317995 9.210087 5.642288 6.802844 38 H 10.992925 9.038590 10.823503 7.017108 8.929199 39 H 9.444456 7.353190 9.433102 5.014677 8.076473 40 H 7.139827 6.469229 7.535009 2.781728 5.624270 41 H 3.366510 5.177366 4.032964 3.162784 4.519469 42 H 3.386875 7.870619 4.620471 6.928485 6.058372 43 H 2.134826 7.948867 3.989406 6.558163 4.566269 44 H 2.807689 5.157420 2.724671 3.622857 2.577272 45 H 4.108364 4.585931 3.808681 2.526587 3.065616 46 H 4.264092 7.361900 6.146360 2.675818 3.060784 47 H 4.441082 8.569693 6.762614 3.924966 2.517529 48 H 3.087273 7.837997 5.632262 3.766529 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338917 0.000000 38 H 4.728215 2.460336 0.000000 39 H 6.286962 4.955021 4.298850 0.000000 40 H 4.741859 4.295193 4.955270 2.475047 0.000000 41 H 8.230038 8.803077 10.088286 7.376090 5.490744 42 H 11.091925 12.211054 13.890099 11.609649 9.535633 43 H 9.704484 11.110629 13.083697 11.552920 9.254519 44 H 5.990889 6.998247 8.950603 8.256163 6.085149 45 H 4.823649 5.433692 7.239524 6.610995 4.565588 46 H 5.825018 6.905021 8.480406 6.379175 4.037537 47 H 5.396754 7.009139 8.906348 7.543296 5.144479 48 H 6.716255 8.127395 9.939379 8.087560 5.699676 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457456 5.962416 4.521257 0.000000 45 H 4.539019 7.172126 6.078909 1.773606 0.000000 46 H 3.520159 6.447673 6.092948 4.761684 4.400299 47 H 4.914621 6.921838 6.018966 4.921170 4.846923 48 H 3.562734 5.185070 4.589840 4.430096 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329303 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989455079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564955509 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000008 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3643. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3643 3432. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3643. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3660 3658. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000156 0.000000185 0.000000069 2 9 0.000000306 0.000000831 0.000000567 3 9 -0.000000216 0.000000853 -0.000000036 4 8 -0.000000139 -0.000000177 0.000000049 5 7 0.000000197 -0.000000298 0.000000522 6 7 0.000000038 -0.000000197 0.000000288 7 7 0.000000637 -0.000000063 0.000000460 8 7 -0.000000211 0.000000043 -0.000000148 9 7 -0.000000039 -0.000002033 -0.000000942 10 6 0.000000454 -0.000000283 0.000000782 11 6 0.000000318 -0.000000002 0.000000878 12 6 0.000000355 0.000000175 0.000000644 13 6 -0.000000055 0.000000479 0.000000152 14 6 -0.000000062 0.000000439 0.000000179 15 6 -0.000000405 0.000000731 -0.000000271 16 6 0.000000182 0.000000156 0.000000160 17 6 0.000000082 -0.000000280 -0.000000189 18 6 -0.000000023 -0.000000404 -0.000000394 19 6 -0.000000514 -0.000001294 -0.000001333 20 6 -0.000000183 -0.000000670 -0.000000668 21 6 -0.000000053 -0.000000961 -0.000000367 22 6 -0.000000146 -0.000001176 -0.000000506 23 6 0.000000016 -0.000001570 -0.000000615 24 6 -0.000000252 -0.000000928 -0.000001023 25 6 0.000000021 -0.000000728 -0.000000663 26 6 0.000000151 0.000000664 0.000000105 27 6 -0.000000051 0.000000655 -0.000000013 28 6 -0.000000127 0.000000846 0.000000586 29 6 -0.000000040 0.000001239 0.000000333 30 6 0.000000121 0.000001137 0.000000458 31 6 -0.000000170 0.000000940 0.000000684 32 1 0.000000409 -0.000000625 0.000000381 33 1 0.000000532 0.000000313 0.000000897 34 1 0.000000024 -0.000000030 -0.000000107 35 1 -0.000000046 0.000000623 0.000000242 36 1 0.000000029 -0.000000309 -0.000000167 37 1 0.000000114 -0.000000865 -0.000000223 38 1 0.000000009 -0.000001488 -0.000000597 39 1 -0.000000358 -0.000000967 -0.000000883 40 1 -0.000000214 -0.000000436 -0.000000434 41 1 -0.000000188 0.000000491 -0.000000053 42 1 -0.000000065 0.000001322 0.000000519 43 1 0.000000090 0.000001271 0.000000721 44 1 0.000000305 0.000000193 0.000000702 45 1 0.000000313 0.000000099 0.000000184 46 1 -0.000000311 0.000000489 -0.000000379 47 1 -0.000000346 0.000000732 -0.000000323 48 1 -0.000000333 0.000000879 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002033 RMS 0.000000575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000335 RMS 0.000000108 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= -2.29D-10 DEPred=-7.71D-12 R= 2.97D+01 Trust test= 2.97D+01 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00002 0.00150 0.00227 0.00499 0.00574 Eigenvalues --- 0.00645 0.00770 0.00861 0.01030 0.01253 Eigenvalues --- 0.01305 0.01554 0.01645 0.01755 0.01824 Eigenvalues --- 0.01863 0.01944 0.01985 0.02010 0.02100 Eigenvalues --- 0.02110 0.02153 0.02196 0.02229 0.02345 Eigenvalues --- 0.02390 0.02475 0.02595 0.02675 0.02752 Eigenvalues --- 0.03244 0.03314 0.03521 0.04029 0.04427 Eigenvalues --- 0.04554 0.04769 0.04986 0.05223 0.05415 Eigenvalues --- 0.05519 0.05899 0.06228 0.06379 0.06917 Eigenvalues --- 0.07308 0.07608 0.08273 0.09067 0.10305 Eigenvalues --- 0.10801 0.11752 0.12118 0.12547 0.12873 Eigenvalues --- 0.13734 0.14238 0.14290 0.14690 0.15165 Eigenvalues --- 0.15360 0.15650 0.15708 0.15802 0.16073 Eigenvalues --- 0.16294 0.16497 0.16939 0.18311 0.19165 Eigenvalues --- 0.19909 0.20545 0.20893 0.21182 0.21546 Eigenvalues --- 0.21946 0.22428 0.22562 0.23117 0.23602 Eigenvalues --- 0.24097 0.24233 0.25446 0.25750 0.26194 Eigenvalues --- 0.27272 0.27873 0.28600 0.29633 0.30337 Eigenvalues --- 0.31180 0.31897 0.32561 0.32822 0.33063 Eigenvalues --- 0.33256 0.33825 0.34202 0.34584 0.34676 Eigenvalues --- 0.34923 0.35163 0.35228 0.35408 0.35593 Eigenvalues --- 0.35699 0.35806 0.36120 0.36238 0.36560 Eigenvalues --- 0.36866 0.37414 0.38025 0.38527 0.39659 Eigenvalues --- 0.40940 0.41114 0.41413 0.42524 0.43520 Eigenvalues --- 0.44596 0.44762 0.46024 0.46634 0.47041 Eigenvalues --- 0.47721 0.47817 0.48391 0.49137 0.50092 Eigenvalues --- 0.51228 0.52282 0.54270 0.54555 0.57172 Eigenvalues --- 0.60670 0.64972 1.24974 Eigenvalue 1 is 1.53D-05 Eigenvector: D74 D73 D76 D75 D63 1 -0.35055 -0.31757 -0.27828 -0.24530 0.16568 D34 D37 D67 D65 D50 1 -0.15634 -0.14952 0.14912 0.14284 0.14263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 222 221 220 219 218 RFO step: Lambda=-6.95944050D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14215 0.03644 -0.00486 0.81397 0.01231 Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.388515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988512 7.925138 6.666747 2 9 0 -2.032085 10.800173 2.837379 3 9 0 2.387625 9.510102 -0.021471 4 8 0 1.075908 8.398687 4.442610 5 7 0 1.120333 11.153817 5.092954 6 7 0 2.125798 10.890917 5.957502 7 7 0 2.739745 12.499686 4.489658 8 7 0 -0.505158 7.357812 6.483473 9 7 0 3.779318 4.284801 11.994635 10 6 0 3.068384 11.722533 5.555557 11 6 0 1.508216 12.107777 4.225969 12 6 0 -0.107254 10.392682 5.135212 13 6 0 -0.066058 9.168023 4.179966 14 6 0 -1.360501 8.308940 4.362936 15 6 0 -1.357690 7.090960 3.428094 16 6 0 -1.491116 7.853086 5.792525 17 6 0 -2.205369 7.240683 8.035369 18 6 0 -0.886389 7.012504 7.763407 19 6 0 2.993016 4.750029 11.280905 20 6 0 0.113075 6.438023 8.683201 21 6 0 -0.104046 6.415737 10.065684 22 6 0 0.834616 5.860855 10.920555 23 6 0 2.016613 5.324480 10.398244 24 6 0 2.249169 5.351268 9.019396 25 6 0 1.301640 5.904957 8.172561 26 6 0 0.048616 9.657477 2.738920 27 6 0 1.174547 9.344548 1.979862 28 6 0 1.292221 9.826350 0.686053 29 6 0 0.322373 10.622758 0.099411 30 6 0 -0.806471 10.941934 0.845700 31 6 0 -0.921980 10.458236 2.137360 32 1 0 4.026200 11.775163 6.052835 33 1 0 0.868660 12.478536 3.437763 34 1 0 0.945594 7.984820 5.312585 35 1 0 -2.220458 8.939523 4.125053 36 1 0 -2.753220 7.027884 8.941039 37 1 0 -1.004656 6.851744 10.484423 38 1 0 0.662255 5.848818 11.990677 39 1 0 3.167298 4.937685 8.618035 40 1 0 1.476162 5.923284 7.103272 41 1 0 1.956069 8.733240 2.410510 42 1 0 0.450900 10.982969 -0.913997 43 1 0 -1.596982 11.561111 0.438676 44 1 0 -0.943542 11.046108 4.882731 45 1 0 -0.223657 10.055662 6.165874 46 1 0 -0.469860 6.482169 3.610066 47 1 0 -2.246602 6.478286 3.596301 48 1 0 -1.352108 7.411032 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883097 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657311 4.243056 4.783708 0.000000 5 N 5.457453 3.892354 5.519527 2.831194 0.000000 6 N 5.954413 5.199172 6.141932 3.099738 1.351858 7 N 7.647165 5.328108 5.423274 4.425919 2.190394 8 N 2.553917 5.241694 7.437396 2.783580 4.357226 9 N 9.351041 12.652186 13.176774 9.014742 10.093898 10 C 7.234704 5.852694 6.038339 4.031943 2.081428 11 C 6.608512 4.021411 5.055891 3.740478 1.346164 12 C 4.090968 3.025072 5.796098 2.419832 1.445020 13 C 4.033556 2.886471 4.877464 1.401766 2.486855 14 C 2.846975 2.997430 5.891881 2.439363 3.844579 15 C 3.720794 3.816021 5.637299 2.943093 5.041743 16 C 1.735410 4.208428 7.182820 2.951198 4.266602 17 C 1.718988 6.302309 9.547698 5.001567 5.918676 18 C 2.540568 6.318608 8.806900 4.098757 5.320594 19 C 8.194538 11.539021 12.278783 7.984378 9.099790 20 C 3.987160 7.602875 9.506975 4.770102 6.011918 21 C 4.706508 8.671160 10.841320 6.078104 6.976858 22 C 6.080498 9.897099 11.638590 6.961507 7.877691 23 C 6.763045 10.175552 11.235104 6.767958 7.932880 24 C 6.292302 9.286390 9.952505 5.622301 7.096533 25 C 4.975341 7.971263 9.017683 4.492459 6.088299 26 C 5.258609 2.375871 3.621111 2.354239 2.988157 27 C 6.427493 3.624454 2.346125 2.639982 3.601074 28 C 7.596577 4.077688 1.341832 4.024516 4.605701 29 C 7.833838 3.615441 2.349017 4.937376 5.084706 30 C 6.909917 2.342864 3.606158 4.790534 4.668686 31 C 5.585918 1.356200 4.063619 3.680690 3.659291 32 H 8.025320 6.927668 6.686751 4.764204 3.122740 33 H 6.785097 3.404656 4.804702 4.206879 2.134918 34 H 4.161071 4.787424 5.732198 0.972175 3.181401 35 H 2.842374 2.270596 6.225243 3.355500 4.123204 36 H 2.456183 7.211440 10.626208 6.064420 6.843646 37 H 4.434243 8.667352 11.355539 6.574595 7.217434 38 H 6.781109 10.749802 12.675709 7.977860 8.713864 39 H 7.115223 9.737470 9.805914 5.812626 7.433475 40 H 4.912361 7.368154 8.028574 3.656084 5.614844 41 H 6.573999 4.512183 2.589264 2.239651 3.708524 42 H 8.868346 4.502383 2.591687 5.980166 6.046552 43 H 7.344761 2.553843 4.505049 5.759926 5.404811 44 H 4.135827 2.329994 6.124311 3.358679 2.077348 45 H 3.526249 3.860517 6.737928 2.721043 2.040444 46 H 4.215337 4.656474 5.524641 2.599148 5.152859 47 H 3.474399 4.393254 6.614850 3.929790 5.952882 48 H 4.613703 3.486320 4.916985 3.333116 5.240346 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436373 6.398716 0.000000 9 N 9.100652 11.175407 7.627125 0.000000 10 C 1.319702 1.359452 5.716820 9.863418 0.000000 11 C 2.204623 1.319010 5.631356 11.256510 2.085747 12 C 2.431238 3.600224 3.344633 9.973131 3.468411 13 C 3.306393 4.366741 2.962401 9.985080 4.271124 14 C 4.622069 5.864335 2.476476 10.042622 5.717515 15 C 5.742149 6.868058 3.183295 10.375404 6.750386 16 C 4.726278 6.417831 1.301852 8.886861 5.984799 17 C 6.033303 8.042595 2.304955 7.760766 7.351797 18 C 5.232270 7.346798 1.379421 6.863853 6.534463 19 C 8.173200 10.307394 6.484836 1.159361 9.022256 20 C 5.595423 7.824894 2.463134 5.389183 6.814842 21 C 6.471213 8.728897 3.725672 4.831382 7.652950 22 C 7.183353 9.437162 4.870684 3.508399 8.254223 23 C 7.121610 9.322977 5.081259 2.595482 8.092770 24 C 6.330729 8.476973 4.247757 3.511517 7.298103 25 C 5.517746 7.689107 2.868506 4.834464 6.619236 26 C 4.024342 4.287821 4.429086 11.333669 4.617023 27 C 4.372385 4.324791 5.201062 11.518747 4.693296 28 C 5.442089 4.869237 6.552430 12.836606 5.519269 29 C 6.135266 5.351712 7.218098 13.914615 6.206417 30 C 5.893329 5.317957 6.687392 13.771188 6.148706 31 C 4.906083 4.807188 5.354911 12.545093 5.404214 32 H 2.098215 2.150214 6.342842 9.564071 1.080494 33 H 3.232648 2.146600 6.114372 12.199560 3.145692 34 H 3.202218 4.927495 1.966927 8.146774 4.305319 35 H 5.104483 6.116479 3.317561 10.935907 6.145188 36 H 6.901401 8.940250 3.346978 7.715115 8.209281 37 H 6.826982 9.047486 4.063644 5.635277 8.037908 38 H 7.997744 10.237933 5.828310 3.487441 9.038846 39 H 6.603342 8.626132 4.888793 3.493172 7.444643 40 H 5.139280 7.188650 2.523421 5.649299 6.209822 41 H 4.155182 4.373000 4.953632 10.722327 4.479335 42 H 7.073278 6.061249 8.293274 14.919001 7.018071 43 H 6.690716 6.008209 7.443076 14.676153 6.926338 44 H 3.255774 3.979196 4.044513 10.890356 4.123809 45 H 2.502200 4.191027 2.731027 9.126943 3.740118 46 H 5.628939 6.876464 3.004075 9.653234 6.615551 47 H 6.645635 7.868863 3.484531 10.566697 7.719448 48 H 6.080887 6.860943 4.186641 11.334643 6.941916 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335058 1.553699 0.000000 14 C 4.762296 2.551277 1.564315 0.000000 15 C 5.832537 3.921634 2.558870 1.535388 0.000000 16 C 5.436221 2.965920 2.521943 1.506184 2.487806 17 C 7.210468 4.769497 4.812008 3.916854 4.687000 18 C 6.649015 4.352018 4.261484 3.669977 4.361562 19 C 10.301127 8.900604 8.905051 8.915002 9.277675 20 C 7.345710 5.317528 5.269166 4.933199 5.495965 21 C 8.312700 6.334482 6.497553 6.138749 6.788605 22 C 9.181245 7.409100 7.562017 7.335804 7.902932 23 C 9.185236 7.609007 7.601139 7.532386 7.942882 24 C 8.317233 6.786418 6.583918 6.592432 6.877399 25 C 7.354811 5.599120 5.334699 5.232530 5.566742 26 C 3.216476 2.511381 1.526214 2.538029 3.006605 27 C 3.576558 3.563401 2.531940 3.630150 3.686226 28 C 4.216938 4.698327 3.806015 4.781102 4.692886 29 C 4.543125 5.059329 4.349490 5.134536 5.135791 30 C 4.259482 4.380696 3.848676 4.428381 4.669326 31 C 3.604043 3.107280 2.563102 3.124894 3.632408 32 H 3.128628 4.454069 5.201096 6.624727 7.603769 33 H 1.080631 2.860861 3.519099 4.817741 5.829469 34 H 4.300704 2.633961 1.925158 2.514948 3.107316 35 H 4.893979 2.756396 2.167179 1.092589 2.155762 36 H 8.136156 5.727768 5.871018 4.953766 5.687183 37 H 8.550360 6.477471 6.781762 6.302591 7.069204 38 H 10.009041 8.260523 8.517908 8.265965 8.884870 39 H 8.570473 7.253257 6.931580 7.069101 7.214402 40 H 6.821134 5.133808 4.631684 4.609497 4.785512 41 H 3.857975 3.799348 2.721950 3.871903 3.835826 42 H 5.366784 6.103516 5.432287 6.186891 6.105120 43 H 4.927949 5.063789 4.697643 5.102191 5.382948 44 H 2.751290 1.090913 2.188849 2.817113 4.234464 45 H 3.312672 1.090595 2.180957 2.755728 4.191770 46 H 5.994963 4.213034 2.775185 2.167290 1.091779 47 H 6.796051 4.718850 3.511427 2.173522 1.092623 48 H 5.799540 4.243876 2.822652 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615139 5.704504 0.000000 20 C 3.596087 2.537544 1.474781 4.229828 0.000000 21 C 4.716972 3.036161 2.503732 3.720637 1.399606 22 C 5.972830 4.412451 3.775677 2.454074 2.420639 23 C 6.317488 5.203858 4.268397 1.436122 2.793708 24 C 5.537284 4.937722 3.764165 2.455447 2.420116 25 C 4.154427 3.755276 2.486270 3.722420 1.399142 26 C 3.866667 6.242893 5.754614 10.281928 6.760438 27 C 4.885348 7.247016 6.567745 10.532133 7.383046 28 C 6.141401 8.539980 7.921680 11.870663 8.765017 29 C 6.585695 8.989291 8.557562 12.909186 9.551821 30 C 5.872036 8.206554 7.956222 12.714924 9.086100 31 C 4.524484 6.840048 6.597480 11.468009 7.751225 32 H 6.774307 7.957663 7.052836 8.817749 7.121548 33 H 5.701600 7.617266 7.188108 11.214169 8.035753 34 H 2.487017 4.230350 3.210621 7.090603 3.800885 35 H 2.119611 4.263433 4.327905 9.794815 5.699087 36 H 3.490989 1.079658 2.207286 6.609298 2.937697 37 H 4.822161 2.755149 2.728326 4.586172 2.159835 38 H 6.860843 5.079863 4.649976 2.672744 3.404138 39 H 6.179311 5.874423 4.633318 2.675157 3.403460 40 H 3.774511 4.019703 2.683995 4.596736 2.149218 41 H 4.908746 7.154322 6.300317 9.778810 6.929019 42 H 7.651473 10.057417 9.635885 13.929377 10.624353 43 H 6.513399 8.760478 8.651384 13.601942 9.856090 44 H 3.364960 5.100255 4.956967 9.801721 6.065844 45 H 2.568499 3.917436 3.500305 8.041161 4.420140 46 H 2.772274 4.813589 4.207730 8.592647 5.106707 47 H 2.698932 4.504251 4.415919 9.460106 5.607695 48 H 3.440137 5.718214 5.414473 10.252832 6.540390 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013342 9.053799 9.017379 7.926553 6.721305 27 C 8.694438 9.601440 9.366919 8.164320 7.084946 28 C 10.077665 10.985426 10.729317 9.507193 8.451344 29 C 10.826240 11.833650 11.705049 10.538846 9.401722 30 C 10.295046 11.402334 11.435764 10.363483 9.137733 31 C 8.936954 10.068071 10.160364 9.137818 7.880386 32 H 7.866723 8.298189 8.033202 7.295529 6.809977 33 H 9.035099 9.989346 10.047219 9.157422 8.112812 34 H 5.114266 5.997739 5.838529 4.730259 3.554161 35 H 6.792628 8.061670 8.388935 7.537091 6.164097 36 H 2.942393 4.260634 5.270326 5.276465 4.277080 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148071 1.083981 2.155239 3.405049 3.871688 39 H 3.870661 3.405180 2.154723 1.084021 2.148195 40 H 3.393442 3.871320 3.392269 2.143891 1.083593 41 H 8.259333 9.051470 8.684884 7.429738 6.452030 42 H 11.904662 12.901159 12.745068 11.559504 10.443922 43 H 11.017396 12.176837 12.294170 11.268708 10.010348 44 H 7.000578 8.154999 8.480591 7.728946 6.503480 45 H 5.335905 6.428323 6.731705 6.032311 4.856097 46 H 6.466315 7.451908 7.321349 6.158969 4.928260 47 H 6.815231 7.969932 8.110037 7.133869 5.819011 48 H 7.846051 8.947737 8.940595 7.825837 6.543782 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382125 1.390363 0.000000 31 C 1.394685 2.379188 2.721811 2.393474 1.384085 32 H 5.593550 5.534340 6.330471 7.105606 7.152848 33 H 3.019805 3.470003 3.845179 3.858359 3.447608 34 H 3.197828 3.606705 4.991611 5.875739 5.636250 35 H 2.754182 4.036329 4.995207 5.050254 4.094284 36 H 7.295980 8.321795 9.609464 10.027801 9.200225 37 H 8.305079 9.126366 10.494379 11.127895 10.472532 38 H 10.023843 10.615977 12.000505 12.818277 12.341292 39 H 8.158836 8.213210 9.504278 10.629234 10.594859 40 H 5.918586 6.168091 7.513220 8.512953 8.339933 41 H 2.144865 1.081634 2.146937 3.403002 3.867633 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379065 2.163222 1.083492 44 H 2.740182 3.975959 4.909027 4.966076 4.040700 45 H 3.460737 4.470275 5.690247 6.117330 5.424888 46 H 3.333211 3.681691 4.778946 5.486056 5.257807 47 H 4.013774 4.746851 5.674711 6.000377 5.437273 48 H 2.671085 3.207115 3.963380 4.282200 3.889802 31 32 33 34 35 31 C 0.000000 32 H 6.445908 0.000000 33 H 2.996507 4.159735 0.000000 34 H 4.437079 4.940122 4.869739 0.000000 35 H 2.818414 7.125864 4.747592 3.513628 0.000000 36 H 7.836505 8.765781 8.550653 5.269026 5.208831 37 H 9.093244 8.317965 9.210077 5.642274 6.802837 38 H 10.992924 9.038564 10.823497 7.017100 8.929195 39 H 9.444460 7.353167 9.433100 5.014678 8.076479 40 H 7.139830 6.469204 7.535008 2.781725 5.624277 41 H 3.366510 5.177381 4.032983 3.162788 4.519468 42 H 3.386876 7.870648 4.620505 6.928488 6.058370 43 H 2.134827 7.948885 3.989433 6.558166 4.566270 44 H 2.807689 5.157422 2.724676 3.622857 2.577264 45 H 4.108363 4.585929 3.808683 2.526587 3.065605 46 H 4.264080 7.361892 6.146359 2.675825 3.060783 47 H 4.441073 8.569685 6.762617 3.924970 2.517528 48 H 3.087258 7.837990 5.632261 3.766535 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338918 0.000000 38 H 4.728209 2.460336 0.000000 39 H 6.286955 4.955021 4.298850 0.000000 40 H 4.741857 4.295193 4.955271 2.475045 0.000000 41 H 8.230033 8.803067 10.088282 7.376088 5.490736 42 H 11.091926 12.211046 13.890097 11.609647 9.535628 43 H 9.704494 11.110626 13.083698 11.552923 9.254521 44 H 5.990903 6.998241 8.950603 8.256169 6.085154 45 H 4.823657 5.433684 7.239523 6.611002 4.565594 46 H 5.825016 6.905025 8.480416 6.379193 4.037554 47 H 5.396753 7.009146 8.906358 7.543313 5.144497 48 H 6.716254 8.127396 9.939385 8.087576 5.699691 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521467 0.000000 44 H 4.457463 5.962425 4.521264 0.000000 45 H 4.539027 7.172134 6.078914 1.773605 0.000000 46 H 3.520139 6.447647 6.092928 4.761678 4.400298 47 H 4.914606 6.921811 6.018946 4.921164 4.846920 48 H 3.562721 5.185041 4.589814 4.430084 4.751000 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988284906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563785628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000003 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1111 588. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2788 370. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 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 -0.000000459 0.000000298 0.000000458 2 9 -0.000000301 0.000001042 0.000000922 3 9 -0.000000219 0.000001201 0.000000411 4 8 -0.000000002 0.000000704 -0.000000237 5 7 0.000000703 0.000000211 0.000000729 6 7 0.000000920 -0.000000181 0.000000737 7 7 -0.000000150 -0.000000514 0.000001427 8 7 0.000000502 -0.000000722 0.000000341 9 7 -0.000000673 -0.000001386 -0.000001634 10 6 0.000000722 -0.000000730 -0.000000069 11 6 0.000000292 0.000000211 -0.000000004 12 6 0.000000058 0.000000585 -0.000000560 13 6 0.000000563 -0.000000222 0.000000845 14 6 -0.000000347 0.000001016 -0.000000981 15 6 -0.000000155 0.000000135 -0.000000163 16 6 -0.000000406 0.000000169 -0.000000850 17 6 -0.000000028 -0.000000216 0.000000005 18 6 0.000000095 0.000000300 -0.000000497 19 6 0.000000744 -0.000002384 0.000000183 20 6 -0.000000841 -0.000000539 -0.000000077 21 6 -0.000000201 -0.000001037 -0.000000697 22 6 -0.000000294 -0.000001286 -0.000000532 23 6 -0.000000043 -0.000001186 -0.000001263 24 6 0.000000058 -0.000000983 -0.000000581 25 6 -0.000000294 -0.000000511 -0.000000561 26 6 -0.000000622 0.000000615 0.000000379 27 6 -0.000000373 0.000000685 0.000000362 28 6 0.000000212 0.000000602 -0.000000626 29 6 -0.000000306 0.000000994 0.000000703 30 6 -0.000000031 0.000001080 0.000000764 31 6 0.000000963 0.000000576 -0.000000046 32 1 0.000000272 -0.000000460 0.000000764 33 1 0.000000366 0.000000241 0.000000855 34 1 -0.000000136 0.000000203 -0.000000518 35 1 -0.000000086 0.000000526 0.000000509 36 1 -0.000000114 -0.000000358 -0.000000311 37 1 0.000000207 -0.000000901 -0.000000315 38 1 0.000000166 -0.000001404 -0.000000528 39 1 -0.000000148 -0.000001251 -0.000000925 40 1 -0.000000267 -0.000000595 -0.000001098 41 1 0.000000123 0.000000320 0.000000202 42 1 0.000000052 0.000001403 0.000000438 43 1 0.000000077 0.000001535 0.000000880 44 1 0.000000499 0.000000168 0.000000811 45 1 0.000000283 -0.000000077 0.000001001 46 1 -0.000000530 0.000000580 -0.000000469 47 1 -0.000000521 0.000000630 -0.000000252 48 1 -0.000000333 0.000000915 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002384 RMS 0.000000672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000844 RMS 0.000000217 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 DE= 1.81D-10 DEPred=-1.39D-11 R=-1.31D+01 Trust test=-1.31D+01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00025 0.00177 0.00374 0.00459 0.00629 Eigenvalues --- 0.00698 0.00848 0.00930 0.01073 0.01390 Eigenvalues --- 0.01503 0.01634 0.01750 0.01830 0.01858 Eigenvalues --- 0.01897 0.01980 0.02050 0.02100 0.02131 Eigenvalues --- 0.02141 0.02151 0.02179 0.02312 0.02353 Eigenvalues --- 0.02471 0.02586 0.02652 0.02889 0.02930 Eigenvalues --- 0.03146 0.03298 0.03571 0.04257 0.04572 Eigenvalues --- 0.04752 0.04828 0.05031 0.05289 0.05492 Eigenvalues --- 0.05540 0.05849 0.06416 0.06603 0.07054 Eigenvalues --- 0.07308 0.07717 0.08174 0.08745 0.10283 Eigenvalues --- 0.11427 0.12584 0.12740 0.12894 0.13761 Eigenvalues --- 0.14046 0.14437 0.14647 0.14965 0.15133 Eigenvalues --- 0.15482 0.15643 0.15752 0.16003 0.16161 Eigenvalues --- 0.16358 0.16752 0.17937 0.18310 0.18857 Eigenvalues --- 0.19805 0.20448 0.20721 0.21194 0.21511 Eigenvalues --- 0.21920 0.22556 0.22768 0.23069 0.23589 Eigenvalues --- 0.24096 0.24673 0.25243 0.25859 0.26150 Eigenvalues --- 0.27232 0.28221 0.28831 0.29693 0.30053 Eigenvalues --- 0.31007 0.31638 0.32504 0.33066 0.33372 Eigenvalues --- 0.33808 0.34119 0.34530 0.34542 0.34956 Eigenvalues --- 0.35068 0.35230 0.35372 0.35572 0.35716 Eigenvalues --- 0.35776 0.35927 0.36241 0.36606 0.36726 Eigenvalues --- 0.37104 0.37236 0.38216 0.39040 0.39763 Eigenvalues --- 0.41182 0.41687 0.42430 0.42786 0.43789 Eigenvalues --- 0.44154 0.45720 0.45983 0.46845 0.47076 Eigenvalues --- 0.47550 0.48222 0.48851 0.49875 0.50343 Eigenvalues --- 0.51668 0.51888 0.53629 0.54875 0.57319 Eigenvalues --- 0.59607 0.65724 1.25962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 223 222 221 220 219 RFO step: Lambda=-2.54189175D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09107 0.33218 0.14898 -0.01582 0.44358 Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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D51 -1.06741 0.00000 0.00000 0.00000 0.00000 -1.06741 D52 -2.13561 0.00000 -0.00001 0.00000 -0.00001 -2.13562 D53 1.04219 0.00000 0.00000 0.00000 0.00000 1.04219 D54 1.00220 0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.10025 0.00000 0.00000 0.00000 0.00000 3.10024 D56 -1.08982 0.00000 0.00000 0.00000 0.00000 -1.08982 D57 -1.13642 0.00000 0.00000 0.00000 0.00000 -1.13642 D58 0.96163 0.00000 0.00000 0.00000 0.00000 0.96163 D59 3.05475 0.00000 0.00000 0.00000 0.00000 3.05475 D60 3.07976 0.00000 0.00000 0.00000 0.00000 3.07976 D61 -1.10537 0.00000 0.00000 0.00000 0.00000 -1.10537 D62 0.98775 0.00000 0.00000 0.00000 0.00000 0.98775 D63 2.36332 0.00000 -0.00001 0.00000 -0.00001 2.36331 D64 -0.79128 0.00000 0.00000 0.00000 0.00000 -0.79129 D65 -1.77243 0.00000 -0.00001 0.00000 -0.00001 -1.77244 D66 1.35615 0.00000 0.00000 0.00000 0.00000 1.35614 D67 0.30346 0.00000 -0.00001 0.00000 -0.00001 0.30345 D68 -2.85115 0.00000 0.00000 0.00000 0.00000 -2.85115 D69 -0.01440 0.00000 0.00000 0.00000 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0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00001 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 -0.00001 0.00000 -0.00001 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 -0.00001 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 -0.00001 0.00000 -0.00001 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13054 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13866 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00001 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.358433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925154 6.666751 2 9 0 -2.032088 10.800165 2.837380 3 9 0 2.387635 9.510123 -0.021464 4 8 0 1.075912 8.398686 4.442607 5 7 0 1.120338 11.153815 5.092946 6 7 0 2.125806 10.890925 5.957493 7 7 0 2.739741 12.499690 4.489640 8 7 0 -0.505161 7.357809 6.483476 9 7 0 3.779320 4.284801 11.994633 10 6 0 3.068387 11.722543 5.555541 11 6 0 1.508214 12.107773 4.225955 12 6 0 -0.107248 10.392679 5.135212 13 6 0 -0.066056 9.168019 4.179966 14 6 0 -1.360499 8.308937 4.362935 15 6 0 -1.357689 7.090951 3.428099 16 6 0 -1.491117 7.853086 5.792526 17 6 0 -2.205370 7.240699 8.035375 18 6 0 -0.886392 7.012510 7.763411 19 6 0 2.993015 4.750024 11.280904 20 6 0 0.113068 6.438021 8.683204 21 6 0 -0.104054 6.415724 10.065687 22 6 0 0.834609 5.860840 10.920555 23 6 0 2.016610 5.324474 10.398243 24 6 0 2.249167 5.351270 9.019395 25 6 0 1.301636 5.904962 8.172563 26 6 0 0.048615 9.657474 2.738920 27 6 0 1.174550 9.344552 1.979864 28 6 0 1.292224 9.826358 0.686056 29 6 0 0.322373 10.622762 0.099414 30 6 0 -0.806473 10.941933 0.845703 31 6 0 -0.921982 10.458231 2.137361 32 1 0 4.026202 11.775185 6.052821 33 1 0 0.868653 12.478523 3.437748 34 1 0 0.945600 7.984819 5.312582 35 1 0 -2.220457 8.939519 4.125052 36 1 0 -2.753224 7.027905 8.941044 37 1 0 -1.004666 6.851725 10.484428 38 1 0 0.662249 5.848797 11.990677 39 1 0 3.167297 4.937691 8.618032 40 1 0 1.476159 5.923293 7.103274 41 1 0 1.956076 8.733249 2.410515 42 1 0 0.450902 10.982978 -0.913992 43 1 0 -1.596984 11.561112 0.438682 44 1 0 -0.943539 11.046103 4.882737 45 1 0 -0.223642 10.055660 6.165877 46 1 0 -0.469859 6.482163 3.610073 47 1 0 -2.246601 6.478278 3.596311 48 1 0 -1.352109 7.411019 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883084 0.000000 3 F 8.726242 5.419515 0.000000 4 O 4.657316 4.243055 4.783706 0.000000 5 N 5.457450 3.892356 5.519506 2.831193 0.000000 6 N 5.954418 5.199175 6.141913 3.099744 1.351858 7 N 7.647160 5.328104 5.423241 4.425920 2.190393 8 N 2.553918 5.241691 7.437403 2.783588 4.357233 9 N 9.351045 12.652182 13.176774 9.014741 10.093901 10 C 7.234707 5.852694 6.038312 4.031948 2.081428 11 C 6.608504 4.021407 5.055861 3.740474 1.346163 12 C 4.090962 3.025075 5.796089 2.419830 1.445020 13 C 4.033554 2.886472 4.877463 1.401765 2.486856 14 C 2.846977 2.997427 5.891885 2.439365 3.844581 15 C 3.720798 3.816022 5.637316 2.943096 5.041746 16 C 1.735411 4.208421 7.182824 2.951203 4.266606 17 C 1.718988 6.302299 9.547703 5.001573 5.918674 18 C 2.540568 6.318601 8.806906 4.098763 5.320597 19 C 8.194542 11.539019 12.278785 7.984380 9.099796 20 C 3.987160 7.602871 9.506982 4.770109 6.011926 21 C 4.706510 8.671162 10.841329 6.078115 6.976876 22 C 6.080500 9.897100 11.638596 6.961515 7.877706 23 C 6.763047 10.175549 11.235106 6.767961 7.932888 24 C 6.292304 9.286382 9.952505 5.622300 7.096533 25 C 4.975340 7.971255 9.017686 4.492458 6.088298 26 C 5.258605 2.375871 3.621111 2.354238 2.988154 27 C 6.427494 3.624454 2.346125 2.639980 3.601062 28 C 7.596578 4.077689 1.341832 4.024514 4.605688 29 C 7.833834 3.615441 2.349018 4.937374 5.084695 30 C 6.909910 2.342864 3.606159 4.790532 4.668679 31 C 5.585911 1.356201 4.063618 3.680688 3.659288 32 H 8.025326 6.927669 6.686729 4.764215 3.122740 33 H 6.785083 3.404648 4.804670 4.206871 2.134918 34 H 4.161077 4.787423 5.732195 0.972175 3.181400 35 H 2.842372 2.270591 6.225246 3.355502 4.123207 36 H 2.456181 7.211428 10.626212 6.064426 6.843645 37 H 4.434248 8.667359 11.355552 6.574610 7.217459 38 H 6.781113 10.749806 12.675716 7.977870 8.713883 39 H 7.115224 9.737461 9.805912 5.812620 7.433470 40 H 4.912360 7.368142 8.028576 3.656079 5.614837 41 H 6.574002 4.512184 2.589265 2.239647 3.708508 42 H 8.868343 4.502383 2.591687 5.980164 6.046539 43 H 7.344752 2.553842 4.505050 5.759924 5.404804 44 H 4.135812 2.330002 6.124308 3.358678 2.077349 45 H 3.526249 3.860524 6.737920 2.721041 2.040444 46 H 4.215343 4.656475 5.524660 2.599150 5.152861 47 H 3.474404 4.393255 6.614871 3.929793 5.952885 48 H 4.613706 3.486325 4.917006 3.333119 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436390 6.398726 0.000000 9 N 9.100662 11.175422 7.627124 0.000000 10 C 1.319702 1.359452 5.716836 9.863435 0.000000 11 C 2.204624 1.319010 5.631361 11.256517 2.085747 12 C 2.431240 3.600223 3.344635 9.973126 3.468411 13 C 3.306398 4.366741 2.962402 9.985076 4.271128 14 C 4.622078 5.864336 2.476477 10.042620 5.717522 15 C 5.742158 6.868061 3.183292 10.375397 6.750394 16 C 4.726290 6.417834 1.301852 8.886861 5.984809 17 C 6.033310 8.042595 2.304955 7.760771 7.351804 18 C 5.232282 7.346805 1.379421 6.863855 6.534476 19 C 8.173213 10.307411 6.484836 1.159361 9.022278 20 C 5.595441 7.824909 2.463133 5.389186 6.814863 21 C 6.471240 8.728923 3.725674 4.831383 7.652982 22 C 7.183378 9.437188 4.870685 3.508400 8.254254 23 C 7.121626 9.322995 5.081258 2.595482 8.092793 24 C 6.330737 8.476983 4.247753 3.511519 7.298118 25 C 5.517755 7.689116 2.868501 4.834466 6.619250 26 C 4.024343 4.287816 4.429088 11.333667 4.617022 27 C 4.372378 4.324776 5.201066 11.518746 4.693285 28 C 5.442078 4.869215 6.552435 12.836605 5.519253 29 C 6.135257 5.351692 7.218100 13.914614 6.206402 30 C 5.893324 5.317943 6.687392 13.771186 6.148696 31 C 4.906083 4.807180 5.354911 12.545091 5.404210 32 H 2.098215 2.150215 6.342863 9.564097 1.080494 33 H 3.232648 2.146600 6.114371 12.199563 3.145692 34 H 3.202225 4.927497 1.966937 8.146773 4.305327 35 H 5.104491 6.116477 3.317561 10.935906 6.145193 36 H 6.901408 8.940251 3.346979 7.715125 8.209289 37 H 6.827015 9.047518 4.063650 5.635276 8.037946 38 H 7.997772 10.237963 5.828312 3.487439 9.038881 39 H 6.603345 8.626138 4.888788 3.493175 7.444653 40 H 5.139283 7.188652 2.523413 5.649301 6.209829 41 H 4.155169 4.372981 4.953639 10.722325 4.479320 42 H 7.073266 6.061224 8.293277 14.919000 7.018051 43 H 6.690710 6.008192 7.443075 14.676149 6.926326 44 H 3.255774 3.979194 4.044509 10.890348 4.123808 45 H 2.502199 4.191025 2.731029 9.126934 3.740116 46 H 5.628947 6.876467 3.004072 9.653226 6.615559 47 H 6.645643 7.868865 3.484524 10.566687 7.719456 48 H 6.080897 6.860947 4.186639 11.334636 6.941924 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335055 1.553700 0.000000 14 C 4.762293 2.551280 1.564315 0.000000 15 C 5.832536 3.921638 2.558873 1.535388 0.000000 16 C 5.436220 2.965921 2.521943 1.506184 2.487804 17 C 7.210464 4.769491 4.812006 3.916855 4.687001 18 C 6.649017 4.352015 4.261483 3.669977 4.361560 19 C 10.301136 8.900602 8.905050 8.915001 9.277668 20 C 7.345719 5.317528 5.269167 4.933199 5.495960 21 C 8.312719 6.334490 6.497559 6.138752 6.788601 22 C 9.181263 7.409106 7.562021 7.335806 7.902926 23 C 9.185247 7.609006 7.601138 7.532385 7.942874 24 C 8.317235 6.786411 6.583912 6.592427 6.877390 25 C 7.354812 5.599113 5.334693 5.232526 5.566734 26 C 3.216468 2.511380 1.526214 2.538027 3.006609 27 C 3.576540 3.563396 2.531939 3.630152 3.686236 28 C 4.216916 4.698322 3.806015 4.781104 4.692898 29 C 4.543105 5.059325 4.349490 5.134536 5.135800 30 C 4.259467 4.380694 3.848675 4.428379 4.669333 31 C 3.604034 3.107281 2.563102 3.124891 3.632412 32 H 3.128629 4.454070 5.201103 6.624737 7.603782 33 H 1.080631 2.860858 3.519092 4.817732 5.829462 34 H 4.300702 2.633958 1.925156 2.514950 3.107317 35 H 4.893975 2.756401 2.167180 1.092589 2.155763 36 H 8.136152 5.727761 5.871015 4.953767 5.687184 37 H 8.550386 6.477487 6.781773 6.302600 7.069204 38 H 10.009063 8.260532 8.517914 8.265968 8.884865 39 H 8.570471 7.253246 6.931571 7.069094 7.214391 40 H 6.821128 5.133796 4.631673 4.609488 4.785502 41 H 3.857954 3.799340 2.721948 3.871906 3.835839 42 H 5.366761 6.103511 5.432286 6.186892 6.105131 43 H 4.927933 5.063787 4.697642 5.102189 5.382955 44 H 2.751290 1.090912 2.188850 2.817114 4.234468 45 H 3.312671 1.090596 2.180958 2.755736 4.191776 46 H 5.994962 4.213036 2.775186 2.167290 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092624 48 H 5.799540 4.243882 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615144 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716975 3.036162 2.503733 3.720638 1.399606 22 C 5.972832 4.412453 3.775678 2.454075 2.420639 23 C 6.317488 5.203862 4.268399 1.436123 2.793710 24 C 5.537282 4.937726 3.764166 2.455449 2.420118 25 C 4.154423 3.755277 2.486270 3.722422 1.399143 26 C 3.866665 6.242890 5.754613 10.281928 6.760439 27 C 4.885350 7.247018 6.567748 10.532134 7.383050 28 C 6.141403 8.539982 7.921683 11.870664 8.765022 29 C 6.585695 8.989289 8.557563 12.909187 9.551823 30 C 5.872033 8.206548 7.956220 12.714923 9.086099 31 C 4.524481 6.840042 6.597476 11.468008 7.751224 32 H 6.774320 7.957674 7.052855 8.817778 7.121576 33 H 5.701593 7.617256 7.188103 11.214174 8.035756 34 H 2.487024 4.230358 3.210629 7.090605 3.800893 35 H 2.119610 4.263431 4.327904 9.794814 5.699086 36 H 3.490989 1.079658 2.207288 6.609308 2.937699 37 H 4.822168 2.755150 2.728329 4.586172 2.159835 38 H 6.860847 5.079866 4.649978 2.672742 3.404138 39 H 6.179307 5.874426 4.633319 2.675160 3.403462 40 H 3.774505 4.019705 2.683994 4.596739 2.149219 41 H 4.908750 7.154327 6.300323 9.778811 6.929025 42 H 7.651474 10.057415 9.635886 13.929377 10.624356 43 H 6.513395 8.760471 8.651380 13.601941 9.856089 44 H 3.364954 5.100240 4.956956 9.801715 6.065838 45 H 2.568504 3.917432 3.500301 8.041154 4.420138 46 H 2.772274 4.813593 4.207729 8.592639 5.106703 47 H 2.698928 4.504251 4.415914 9.460096 5.607686 48 H 3.440136 5.718215 5.414472 10.252825 6.540386 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408694 1.386187 0.000000 26 C 8.013348 9.053803 9.017379 7.926549 6.721301 27 C 8.694446 9.601445 9.366920 8.164318 7.084945 28 C 10.077673 10.985432 10.729319 9.507192 8.451345 29 C 10.826246 11.833654 11.705049 10.538843 9.401720 30 C 10.295050 11.402337 11.435763 10.363478 9.137729 31 C 8.936958 10.068074 10.160362 9.137813 7.880381 32 H 7.866761 8.298227 8.033233 7.295553 6.809999 33 H 9.035112 9.989358 10.047224 9.157419 8.112808 34 H 5.114278 5.997746 5.838531 4.730257 3.554161 35 H 6.792632 8.061672 8.388934 7.537086 6.164092 36 H 2.942395 4.260639 5.270334 5.276472 4.277085 37 H 1.084686 2.134242 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259341 9.051475 8.684885 7.429737 6.452031 42 H 11.904668 12.901164 12.745069 11.559501 10.443921 43 H 11.017399 12.176839 12.294168 11.268702 10.010342 44 H 7.000579 8.154999 8.480586 7.728935 6.503468 45 H 5.335911 6.428326 6.731700 6.032299 4.856085 46 H 6.466311 7.451901 7.321340 6.158960 4.928253 47 H 6.815221 7.969920 8.110025 7.133857 5.819000 48 H 7.846048 8.947732 8.940588 7.825829 6.543774 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593553 5.534335 6.330460 7.105595 7.152841 33 H 3.019791 3.469982 3.845153 3.858334 3.447587 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754180 4.036329 4.995208 5.050252 4.094281 36 H 7.295977 8.321796 9.609465 10.027797 9.200218 37 H 8.305090 9.126378 10.494392 11.127905 10.472541 38 H 10.023850 10.615984 12.000513 12.818283 12.341297 39 H 8.158829 8.213205 9.504274 10.629228 10.594851 40 H 5.918578 6.168088 7.513218 8.512948 8.339925 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975959 4.909028 4.966078 4.040704 45 H 3.460738 4.470270 5.690243 6.117328 5.424889 46 H 3.333215 3.681702 4.778960 5.486066 5.257813 47 H 4.013778 4.746862 5.674725 6.000388 5.437281 48 H 2.671092 3.207128 3.963396 4.282213 3.889813 31 32 33 34 35 31 C 0.000000 32 H 6.445907 0.000000 33 H 2.996491 4.159736 0.000000 34 H 4.437077 4.940135 4.869732 0.000000 35 H 2.818410 7.125871 4.747582 3.513630 0.000000 36 H 7.836497 8.765792 8.550643 5.269034 5.208828 37 H 9.093254 8.318007 9.210097 5.642290 6.802845 38 H 10.992929 9.038605 10.823514 7.017109 8.929200 39 H 9.444452 7.353187 9.433094 5.014672 8.076472 40 H 7.139820 6.469221 7.534997 2.781719 5.624268 41 H 3.366510 5.177373 4.032960 3.162785 4.519470 42 H 3.386875 7.870632 4.620478 6.928485 6.058370 43 H 2.134826 7.948874 3.989412 6.558163 4.566266 44 H 2.807695 5.157420 2.724676 3.622854 2.577266 45 H 4.108367 4.585927 3.808682 2.526582 3.065616 46 H 4.264084 7.361906 6.146352 2.675825 3.060784 47 H 4.441078 8.569697 6.762609 3.924971 2.517530 48 H 3.087266 7.838002 5.632255 3.766536 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338916 0.000000 38 H 4.728214 2.460336 0.000000 39 H 6.286963 4.955021 4.298850 0.000000 40 H 4.741861 4.295193 4.955271 2.475046 0.000000 41 H 8.230038 8.803080 10.088288 7.376083 5.490735 42 H 11.091923 12.211057 13.890103 11.609642 9.535624 43 H 9.704484 11.110634 13.083702 11.552915 9.254512 44 H 5.990887 6.998249 8.950606 8.256156 6.085138 45 H 4.823654 5.433699 7.239530 6.610987 4.565577 46 H 5.825019 6.905024 8.480409 6.379181 4.037545 47 H 5.396752 7.009139 8.906347 7.543301 5.144486 48 H 6.716254 8.127398 9.939381 8.087565 5.699682 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457459 5.962426 4.521267 0.000000 45 H 4.539018 7.172131 6.078915 1.773605 0.000000 46 H 3.520155 6.447659 6.092935 4.761681 4.400300 47 H 4.914620 6.921826 6.018955 4.921167 4.846925 48 H 3.562737 5.185056 4.589826 4.430093 4.751008 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987635566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563136000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000010 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3276 3017. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2252 202. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000015 0.000000170 -0.000000001 2 9 0.000000147 0.000000939 0.000000633 3 9 -0.000000162 0.000000842 0.000000039 4 8 -0.000000139 0.000000072 0.000000067 5 7 0.000000253 -0.000000078 0.000000514 6 7 0.000000442 -0.000000254 0.000000380 7 7 0.000000571 -0.000000087 0.000000703 8 7 -0.000000084 -0.000000017 -0.000000421 9 7 -0.000000195 -0.000001913 -0.000001107 10 6 0.000000449 -0.000000458 0.000000647 11 6 0.000000273 0.000000091 0.000000675 12 6 0.000000237 -0.000000018 0.000000471 13 6 -0.000000011 0.000000629 0.000000182 14 6 -0.000000223 0.000000551 0.000000148 15 6 -0.000000335 0.000000617 -0.000000229 16 6 -0.000000028 0.000000209 0.000000055 17 6 -0.000000152 -0.000000290 -0.000000225 18 6 -0.000000021 -0.000000333 -0.000000182 19 6 -0.000000110 -0.000001561 -0.000000866 20 6 -0.000000073 -0.000000706 -0.000000325 21 6 -0.000000016 -0.000000864 -0.000000443 22 6 -0.000000104 -0.000001147 -0.000000509 23 6 -0.000000116 -0.000001341 -0.000000916 24 6 -0.000000246 -0.000001068 -0.000000902 25 6 -0.000000130 -0.000000781 -0.000000610 26 6 0.000000216 0.000000538 0.000000227 27 6 -0.000000194 0.000000649 0.000000087 28 6 -0.000000168 0.000000882 0.000000417 29 6 0.000000031 0.000001141 0.000000423 30 6 0.000000032 0.000001214 0.000000488 31 6 0.000000023 0.000000774 0.000000615 32 1 0.000000432 -0.000000618 0.000000456 33 1 0.000000427 0.000000373 0.000000806 34 1 -0.000000002 -0.000000086 -0.000000221 35 1 0.000000030 0.000000551 0.000000235 36 1 0.000000029 -0.000000354 -0.000000119 37 1 0.000000103 -0.000000864 -0.000000296 38 1 0.000000040 -0.000001399 -0.000000579 39 1 -0.000000316 -0.000001058 -0.000000916 40 1 -0.000000285 -0.000000505 -0.000000619 41 1 -0.000000198 0.000000433 -0.000000083 42 1 -0.000000052 0.000001358 0.000000498 43 1 0.000000092 0.000001377 0.000000765 44 1 0.000000361 0.000000286 0.000000606 45 1 0.000000209 -0.000000024 0.000000260 46 1 -0.000000354 0.000000461 -0.000000392 47 1 -0.000000354 0.000000766 -0.000000307 48 1 -0.000000316 0.000000902 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000261 RMS 0.000000058 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 125 126 127 128 129 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 DE= -6.64D-11 DEPred=-4.36D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00043 0.00180 0.00349 0.00437 0.00641 Eigenvalues --- 0.00713 0.00828 0.00905 0.01253 0.01406 Eigenvalues --- 0.01545 0.01616 0.01721 0.01803 0.01878 Eigenvalues --- 0.01887 0.01959 0.02013 0.02083 0.02127 Eigenvalues --- 0.02146 0.02179 0.02260 0.02293 0.02370 Eigenvalues --- 0.02465 0.02514 0.02695 0.02872 0.02926 Eigenvalues --- 0.03114 0.03373 0.03774 0.04307 0.04592 Eigenvalues --- 0.04694 0.05246 0.05266 0.05373 0.05433 Eigenvalues --- 0.05509 0.05883 0.06454 0.06483 0.06974 Eigenvalues --- 0.07787 0.08090 0.08499 0.08762 0.10472 Eigenvalues --- 0.11308 0.11999 0.12343 0.13376 0.13690 Eigenvalues --- 0.14156 0.14317 0.14750 0.14904 0.15227 Eigenvalues --- 0.15563 0.15636 0.15647 0.15997 0.16090 Eigenvalues --- 0.16333 0.16791 0.17888 0.18233 0.19244 Eigenvalues --- 0.19626 0.20734 0.20908 0.21525 0.21840 Eigenvalues --- 0.22029 0.22730 0.23193 0.23364 0.23820 Eigenvalues --- 0.24162 0.24314 0.24816 0.25872 0.26661 Eigenvalues --- 0.27292 0.27748 0.28762 0.29721 0.30240 Eigenvalues --- 0.31072 0.32152 0.32653 0.33370 0.33539 Eigenvalues --- 0.33783 0.34167 0.34360 0.34490 0.34749 Eigenvalues --- 0.35012 0.35189 0.35318 0.35425 0.35601 Eigenvalues --- 0.35711 0.36033 0.36119 0.36614 0.36672 Eigenvalues --- 0.37252 0.37924 0.38446 0.39249 0.40221 Eigenvalues --- 0.40751 0.41729 0.42516 0.43229 0.43518 Eigenvalues --- 0.44271 0.45715 0.46800 0.46956 0.47186 Eigenvalues --- 0.47230 0.48486 0.48575 0.49519 0.50301 Eigenvalues --- 0.50651 0.52306 0.54444 0.54979 0.57382 Eigenvalues --- 0.61142 0.65904 1.25641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 224 223 222 221 220 RFO step: Lambda=-2.61856967D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.36212 0.14156 0.26223 0.21235 0.02175 Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00001 0.00001 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 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0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00202 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00864 D92 -3.12944 0.00000 0.00000 0.00001 0.00001 -3.12944 D93 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00016 D98 -3.13653 0.00000 0.00000 -0.00001 -0.00001 -3.13654 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02492 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13224 D105 -0.02620 0.00000 0.00000 0.00001 0.00001 -0.02619 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13261 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 -0.00001 3.13230 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 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 0.000012 0.000004 NO Predicted change in Energy=-1.023353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925156 6.666751 2 9 0 -2.032094 10.800159 2.837379 3 9 0 2.387628 9.510123 -0.021467 4 8 0 1.075918 8.398701 4.442612 5 7 0 1.120339 11.153823 5.092945 6 7 0 2.125802 10.890935 5.957499 7 7 0 2.739744 12.499694 4.489644 8 7 0 -0.505156 7.357812 6.483476 9 7 0 3.779316 4.284784 11.994631 10 6 0 3.068385 11.722552 5.555548 11 6 0 1.508219 12.107776 4.225951 12 6 0 -0.107250 10.392692 5.135208 13 6 0 -0.066054 9.168028 4.179969 14 6 0 -1.360494 8.308942 4.362938 15 6 0 -1.357676 7.090953 3.428102 16 6 0 -1.491111 7.853093 5.792529 17 6 0 -2.205366 7.240695 8.035372 18 6 0 -0.886388 7.012509 7.763410 19 6 0 2.993006 4.750007 11.280909 20 6 0 0.113070 6.438018 8.683205 21 6 0 -0.104051 6.415731 10.065688 22 6 0 0.834608 5.860841 10.920557 23 6 0 2.016602 5.324457 10.398245 24 6 0 2.249158 5.351247 9.019396 25 6 0 1.301633 5.904947 8.172564 26 6 0 0.048614 9.657476 2.738920 27 6 0 1.174549 9.344557 1.979864 28 6 0 1.292218 9.826358 0.686054 29 6 0 0.322362 10.622754 0.099409 30 6 0 -0.806485 10.941921 0.845697 31 6 0 -0.921989 10.458224 2.137358 32 1 0 4.026196 11.775194 6.052833 33 1 0 0.868664 12.478523 3.437739 34 1 0 0.945609 7.984825 5.312583 35 1 0 -2.220453 8.939519 4.125050 36 1 0 -2.753217 7.027900 8.941042 37 1 0 -1.004655 6.851749 10.484427 38 1 0 0.662251 5.848807 11.990680 39 1 0 3.167285 4.937658 8.618036 40 1 0 1.476155 5.923279 7.103275 41 1 0 1.956080 8.733263 2.410517 42 1 0 0.450888 10.982966 -0.913999 43 1 0 -1.597001 11.561093 0.438675 44 1 0 -0.943538 11.046117 4.882723 45 1 0 -0.223655 10.055680 6.165874 46 1 0 -0.469840 6.482171 3.610075 47 1 0 -2.246582 6.478274 3.596316 48 1 0 -1.352100 7.411021 2.383749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883079 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657317 4.243055 4.783706 0.000000 5 N 5.457452 3.892363 5.519510 2.831184 0.000000 6 N 5.954414 5.199181 6.141924 3.099737 1.351858 7 N 7.647161 5.328117 5.423250 4.425910 2.190392 8 N 2.553921 5.241691 7.437401 2.783590 4.357236 9 N 9.351047 12.652188 13.176782 9.014747 10.093916 10 C 7.234704 5.852703 6.038325 4.031939 2.081427 11 C 6.608507 4.021419 5.055860 3.740463 1.346163 12 C 4.090966 3.025073 5.796088 2.419830 1.445019 13 C 4.033554 2.886471 4.877463 1.401765 2.486852 14 C 2.846977 2.997423 5.891881 2.439366 3.844579 15 C 3.720800 3.816019 5.637306 2.943096 5.041743 16 C 1.735412 4.208417 7.182821 2.951204 4.266604 17 C 1.718989 6.302296 9.547699 5.001573 5.918679 18 C 2.540570 6.318601 8.806904 4.098764 5.320603 19 C 8.194543 11.539028 12.278798 7.984391 9.099815 20 C 3.987161 7.602874 9.506985 4.770114 6.011936 21 C 4.706510 8.671160 10.841329 6.078115 6.976877 22 C 6.080500 9.897102 11.638601 6.961519 7.877713 23 C 6.763048 10.175557 11.235117 6.767971 7.932907 24 C 6.292305 9.286394 9.952519 5.622315 7.096559 25 C 4.975343 7.971264 9.017695 4.492472 6.088319 26 C 5.258603 2.375871 3.621110 2.354238 2.988157 27 C 6.427492 3.624454 2.346125 2.639981 3.601063 28 C 7.596573 4.077688 1.341832 4.024514 4.605692 29 C 7.833829 3.615441 2.349018 4.937375 5.084703 30 C 6.909903 2.342863 3.606159 4.790533 4.668690 31 C 5.585905 1.356202 4.063617 3.680688 3.659297 32 H 8.025320 6.927677 6.686746 4.764206 3.122738 33 H 6.785090 3.404663 4.804660 4.206860 2.134918 34 H 4.161082 4.787427 5.732194 0.972175 3.181402 35 H 2.842373 2.270585 6.225239 3.355502 4.123209 36 H 2.456182 7.211425 10.626207 6.064424 6.843648 37 H 4.434245 8.667348 11.355543 6.574601 7.217446 38 H 6.781113 10.749805 12.675718 7.977870 8.713885 39 H 7.115226 9.737477 9.805932 5.812641 7.433503 40 H 4.912361 7.368151 8.028585 3.656095 5.614858 41 H 6.574003 4.512184 2.589264 2.239649 3.708503 42 H 8.868338 4.502383 2.591688 5.980165 6.046547 43 H 7.344743 2.553841 4.505051 5.759924 5.404816 44 H 4.135826 2.329997 6.124298 3.358677 2.077349 45 H 3.526248 3.860515 6.737924 2.721048 2.040444 46 H 4.215348 4.656470 5.524646 2.599149 5.152854 47 H 3.474405 4.393255 6.614860 3.929792 5.952883 48 H 4.613705 3.486321 4.916997 3.333121 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436389 6.398726 0.000000 9 N 9.100676 11.175433 7.627125 0.000000 10 C 1.319702 1.359451 5.716834 9.863448 0.000000 11 C 2.204624 1.319010 5.631363 11.256530 2.085747 12 C 2.431240 3.600221 3.344645 9.973145 3.468410 13 C 3.306396 4.366738 2.962404 9.985083 4.271125 14 C 4.622074 5.864334 2.476476 10.042621 5.717518 15 C 5.742153 6.868056 3.183287 10.375389 6.750388 16 C 4.726284 6.417831 1.301852 8.886861 5.984804 17 C 6.033310 8.042598 2.304954 7.760771 7.351803 18 C 5.232283 7.346807 1.379421 6.863856 6.534476 19 C 8.173233 10.307428 6.484839 1.159360 9.022295 20 C 5.595448 7.824915 2.463134 5.389186 6.814867 21 C 6.471237 8.728920 3.725673 4.831387 7.652977 22 C 7.183382 9.437191 4.870685 3.508404 8.254256 23 C 7.121645 9.323011 5.081261 2.595482 8.092810 24 C 6.330765 8.477006 4.247757 3.511517 7.298144 25 C 5.517776 7.689133 2.868505 4.834464 6.619268 26 C 4.024348 4.287822 4.429088 11.333674 4.617028 27 C 4.372384 4.324780 5.201066 11.518753 4.693292 28 C 5.442088 4.869225 6.552433 12.836612 5.519265 29 C 6.135269 5.351710 7.218098 13.914622 6.206420 30 C 5.893337 5.317964 6.687390 13.771194 6.148715 31 C 4.906092 4.807196 5.354909 12.545098 5.404223 32 H 2.098214 2.150214 6.342859 9.564108 1.080493 33 H 3.232649 2.146600 6.114374 12.199576 3.145692 34 H 3.202225 4.927494 1.966940 8.146777 4.305323 35 H 5.104491 6.116480 3.317562 10.935909 6.145193 36 H 6.901405 8.940252 3.346976 7.715121 8.209285 37 H 6.826996 9.047499 4.063644 5.635282 8.037924 38 H 7.997769 10.237960 5.828312 3.487446 9.038876 39 H 6.603382 8.626170 4.888794 3.493168 7.444689 40 H 5.139305 7.188669 2.523416 5.649299 6.209848 41 H 4.155170 4.372974 4.953640 10.722332 4.479318 42 H 7.073280 6.061244 8.293274 14.919008 7.018071 43 H 6.690724 6.008218 7.443072 14.676157 6.926347 44 H 3.255774 3.979191 4.044525 10.890372 4.123806 45 H 2.502202 4.191024 2.731045 9.126962 3.740118 46 H 5.628939 6.876457 3.004069 9.653219 6.615549 47 H 6.645638 7.868862 3.484515 10.566672 7.719450 48 H 6.080895 6.860945 4.186635 11.334630 6.941922 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335051 1.553699 0.000000 14 C 4.762292 2.551281 1.564315 0.000000 15 C 5.832532 3.921639 2.558873 1.535389 0.000000 16 C 5.436219 2.965924 2.521943 1.506184 2.487805 17 C 7.210470 4.769500 4.812006 3.916852 4.686996 18 C 6.649022 4.352027 4.261486 3.669976 4.361554 19 C 10.301154 8.900625 8.905061 8.915004 9.277663 20 C 7.345727 5.317544 5.269172 4.933199 5.495955 21 C 8.312720 6.334498 6.497559 6.138750 6.788596 22 C 9.181269 7.409119 7.562024 7.335806 7.902921 23 C 9.185264 7.609029 7.601148 7.532388 7.942868 24 C 8.317259 6.786439 6.583926 6.592432 6.877383 25 C 7.354830 5.599138 5.334706 5.232529 5.566727 26 C 3.216470 2.511380 1.526214 2.538024 3.006604 27 C 3.576538 3.563395 2.531939 3.630149 3.686229 28 C 4.216918 4.698320 3.806014 4.781099 4.692889 29 C 4.543115 5.059324 4.349490 5.134531 5.135790 30 C 4.259482 4.380694 3.848675 4.428373 4.669323 31 C 3.604047 3.107281 2.563102 3.124885 3.632404 32 H 3.128628 4.454068 5.201100 6.624732 7.603775 33 H 1.080631 2.860856 3.519088 4.817732 5.829459 34 H 4.300700 2.633969 1.925161 2.514952 3.107313 35 H 4.893979 2.756403 2.167180 1.092588 2.155763 36 H 8.136157 5.727769 5.871015 4.953764 5.687179 37 H 8.550373 6.477481 6.781764 6.302592 7.069198 38 H 10.009064 8.260540 8.517914 8.265967 8.884862 39 H 8.570502 7.253280 6.931590 7.069101 7.214385 40 H 6.821145 5.133821 4.631687 4.609492 4.785494 41 H 3.857942 3.799338 2.721949 3.871906 3.835836 42 H 5.366771 6.103511 5.432286 6.186887 6.105122 43 H 4.927952 5.063787 4.697641 5.102182 5.382945 44 H 2.751287 1.090912 2.188849 2.817119 4.234472 45 H 3.312670 1.090596 2.180959 2.755735 4.191778 46 H 5.994952 4.213036 2.775185 2.167292 1.091779 47 H 6.796048 4.718855 3.511429 2.173524 1.092624 48 H 5.799538 4.243882 2.822657 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736844 6.615142 5.704508 0.000000 20 C 3.596087 2.537543 1.474781 4.229832 0.000000 21 C 4.716973 3.036161 2.503733 3.720639 1.399606 22 C 5.972831 4.412452 3.775678 2.454076 2.420639 23 C 6.317490 5.203860 4.268399 1.436124 2.793710 24 C 5.537285 4.937723 3.764166 2.455450 2.420118 25 C 4.154427 3.755275 2.486270 3.722423 1.399143 26 C 3.866663 6.242889 5.754614 10.281939 6.760443 27 C 4.885348 7.247015 6.567747 10.532146 7.383054 28 C 6.141400 8.539978 7.921681 11.870677 8.765025 29 C 6.585691 8.989284 8.557561 12.909199 9.551825 30 C 5.872028 8.206544 7.956218 12.714935 9.086102 31 C 4.524477 6.840038 6.597475 11.468019 7.751227 32 H 6.774313 7.957670 7.052851 8.817795 7.121577 33 H 5.701594 7.617265 7.188111 11.214192 8.035766 34 H 2.487028 4.230361 3.210632 7.090613 3.800898 35 H 2.119610 4.263431 4.327905 9.794819 5.699089 36 H 3.490986 1.079657 2.207285 6.609301 2.937693 37 H 4.822161 2.755151 2.728327 4.586174 2.159834 38 H 6.860846 5.079867 4.649978 2.672743 3.404139 39 H 6.179312 5.874424 4.633320 2.675160 3.403462 40 H 3.774508 4.019700 2.683992 4.596741 2.149218 41 H 4.908751 7.154326 6.300324 9.778824 6.929030 42 H 7.651470 10.057411 9.635884 13.929390 10.624359 43 H 6.513388 8.760465 8.651377 13.601951 9.856090 44 H 3.364965 5.100259 4.956976 9.801742 6.065860 45 H 2.568506 3.917441 3.500318 8.041185 4.420161 46 H 2.772278 4.813591 4.207726 8.592636 5.106700 47 H 2.698928 4.504242 4.415904 9.460082 5.607675 48 H 3.440136 5.718209 5.414467 10.252823 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786655 2.423851 1.398580 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013348 9.053807 9.017389 7.926562 6.721311 27 C 8.694445 9.601449 9.366931 8.164332 7.084956 28 C 10.077672 10.985435 10.729329 9.507205 8.451354 29 C 10.826245 11.833658 11.705060 10.538857 9.401729 30 C 10.295049 11.402340 11.435773 10.363491 9.137738 31 C 8.936956 10.068076 10.160371 9.137825 7.880390 32 H 7.866752 8.298225 8.033248 7.295578 6.810015 33 H 9.035116 9.989367 10.047242 9.157441 8.112825 34 H 5.114278 5.997750 5.838540 4.730269 3.554172 35 H 6.792631 8.061673 8.388939 7.537092 6.164097 36 H 2.942391 4.260633 5.270326 5.276464 4.277078 37 H 1.084685 2.134244 3.386450 3.871062 3.400016 38 H 2.148073 1.083981 2.155239 3.405050 3.871688 39 H 3.870663 3.405180 2.154723 1.084021 2.148196 40 H 3.393442 3.871321 3.392271 2.143893 1.083593 41 H 8.259342 9.051480 8.684897 7.429752 6.452043 42 H 11.904668 12.901168 12.745080 11.559515 10.443930 43 H 11.017396 12.176840 12.294177 11.268713 10.010350 44 H 7.000595 8.155019 8.480613 7.728966 6.503497 45 H 5.335924 6.428345 6.731730 6.032337 4.856120 46 H 6.466309 7.451898 7.321336 6.158953 4.928246 47 H 6.815212 7.969910 8.110011 7.133840 5.818985 48 H 7.846044 8.947728 8.940585 7.825825 6.543771 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406103 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721810 2.393473 1.384085 32 H 5.593559 5.534344 6.330475 7.105615 7.152861 33 H 3.019790 3.469972 3.845146 3.858338 3.447601 34 H 3.197828 3.606702 4.991608 5.875737 5.636250 35 H 2.754176 4.036325 4.995201 5.050245 4.094273 36 H 7.295975 8.321793 9.609461 10.027793 9.200213 37 H 8.305081 9.126369 10.494381 11.127895 10.472530 38 H 10.023850 10.615985 12.000514 12.818284 12.341298 39 H 8.158848 8.213226 9.504293 10.629247 10.594870 40 H 5.918589 6.168099 7.513227 8.512957 8.339934 41 H 2.144865 1.081634 2.146937 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869081 3.379067 2.163224 1.083493 44 H 2.740179 3.975951 4.909017 4.966068 4.040695 45 H 3.460738 4.470274 5.690245 6.117328 5.424886 46 H 3.333207 3.681692 4.778947 5.486054 5.257802 47 H 4.013774 4.746855 5.674716 6.000379 5.437272 48 H 2.671087 3.207123 3.963387 4.282203 3.889801 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996504 4.159735 0.000000 34 H 4.437080 4.940130 4.869731 0.000000 35 H 2.818403 7.125870 4.747588 3.513634 0.000000 36 H 7.836494 8.765785 8.550652 5.269035 5.208829 37 H 9.093243 8.317980 9.210088 5.642283 6.802840 38 H 10.992930 9.038595 10.823518 7.017111 8.929200 39 H 9.444469 7.353223 9.433121 5.014687 8.076480 40 H 7.139829 6.469238 7.535013 2.781732 5.624273 41 H 3.366509 5.177373 4.032943 3.162784 4.519468 42 H 3.386875 7.870655 4.620482 6.928486 6.058362 43 H 2.134826 7.948896 3.989432 6.558165 4.566257 44 H 2.807689 5.157418 2.724672 3.622867 2.577273 45 H 4.108364 4.585928 3.808680 2.526603 3.065613 46 H 4.264074 7.361895 6.146343 2.675818 3.060784 47 H 4.441071 8.569690 6.762610 3.924965 2.517532 48 H 3.087256 7.838000 5.632252 3.766535 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.338918 0.000000 38 H 4.728211 2.460339 0.000000 39 H 6.286954 4.955022 4.298850 0.000000 40 H 4.741853 4.295191 4.955272 2.475049 0.000000 41 H 8.230036 8.803072 10.088290 7.376105 5.490748 42 H 11.091919 12.211047 13.890104 11.609662 9.535633 43 H 9.704478 11.110622 13.083701 11.552932 9.254519 44 H 5.990906 6.998253 8.950622 8.256191 6.085165 45 H 4.823660 5.433695 7.239543 6.611030 4.565613 46 H 5.825018 6.905022 8.480408 6.379175 4.037537 47 H 5.396745 7.009132 8.906339 7.543283 5.144468 48 H 6.716249 8.127391 9.939378 8.087564 5.699678 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521470 0.000000 44 H 4.457452 5.962416 4.521258 0.000000 45 H 4.539024 7.172131 6.078910 1.773604 0.000000 46 H 3.520148 6.447646 6.092923 4.761683 4.400305 47 H 4.914618 6.921816 6.018945 4.921175 4.846927 48 H 3.562737 5.185045 4.589813 4.430093 4.751008 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982083884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5557584505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000008 0.000004 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3670 3669. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2227 1145. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000944 -0.000000099 0.000000390 2 9 0.000000323 0.000000624 0.000000407 3 9 -0.000000202 0.000001093 0.000000211 4 8 0.000000017 -0.000000050 -0.000000148 5 7 -0.000000349 0.000000167 0.000000108 6 7 0.000000151 -0.000000463 0.000000648 7 7 0.000000809 -0.000000010 0.000000079 8 7 0.000000014 0.000000254 -0.000000548 9 7 0.000000135 -0.000002262 -0.000000238 10 6 0.000000775 -0.000000232 0.000000812 11 6 0.000000545 0.000000412 0.000001118 12 6 -0.000000179 -0.000000238 0.000000600 13 6 -0.000000047 -0.000000334 0.000000016 14 6 0.000000074 -0.000000111 0.000000116 15 6 -0.000000399 0.000000884 0.000000165 16 6 -0.000000178 -0.000000217 -0.000000964 17 6 -0.000000248 0.000000195 0.000000093 18 6 -0.000000423 -0.000000299 0.000000086 19 6 -0.000000700 -0.000001150 -0.000002498 20 6 0.000000418 -0.000000754 -0.000000847 21 6 0.000000360 -0.000001035 -0.000000318 22 6 0.000000512 -0.000001489 -0.000001139 23 6 -0.000000625 -0.000000768 -0.000000438 24 6 -0.000000284 -0.000000800 0.000000119 25 6 -0.000000686 -0.000000608 -0.000000371 26 6 -0.000000353 0.000000840 0.000000869 27 6 0.000000417 0.000000496 0.000000225 28 6 -0.000000033 0.000000884 -0.000000612 29 6 -0.000000172 0.000001099 0.000000392 30 6 0.000000307 0.000001130 0.000000498 31 6 -0.000000232 0.000001463 0.000000767 32 1 0.000000786 -0.000000547 0.000000579 33 1 0.000000316 0.000000347 0.000000866 34 1 -0.000000576 0.000000548 -0.000000412 35 1 -0.000000092 0.000000705 0.000000354 36 1 -0.000000442 -0.000000494 0.000000212 37 1 -0.000000122 -0.000001118 -0.000000087 38 1 -0.000000071 -0.000001454 -0.000000679 39 1 -0.000000119 -0.000001097 -0.000001129 40 1 -0.000000220 -0.000000801 -0.000000754 41 1 -0.000000271 0.000000273 -0.000000101 42 1 -0.000000038 0.000001279 0.000000643 43 1 0.000000277 0.000001365 0.000000765 44 1 0.000000542 0.000000276 0.000000639 45 1 0.000000395 -0.000000236 0.000000314 46 1 -0.000000421 0.000000569 -0.000000314 47 1 -0.000000316 0.000000883 -0.000000257 48 1 -0.000000317 0.000000878 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002498 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001263 RMS 0.000000251 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= 1.16D-10 DEPred=-1.02D-11 R=-1.14D+01 Trust test=-1.14D+01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00001 0.00254 0.00297 0.00416 0.00621 Eigenvalues --- 0.00685 0.00897 0.01039 0.01148 0.01245 Eigenvalues --- 0.01393 0.01563 0.01622 0.01747 0.01858 Eigenvalues --- 0.01947 0.01984 0.02034 0.02075 0.02088 Eigenvalues --- 0.02171 0.02194 0.02209 0.02324 0.02382 Eigenvalues --- 0.02493 0.02501 0.02644 0.02787 0.02854 Eigenvalues --- 0.03015 0.03091 0.03349 0.04221 0.04447 Eigenvalues --- 0.04656 0.04794 0.05197 0.05246 0.05341 Eigenvalues --- 0.05483 0.05594 0.06158 0.06275 0.06828 Eigenvalues --- 0.07148 0.08138 0.08289 0.08526 0.09302 Eigenvalues --- 0.10408 0.11639 0.12142 0.12692 0.13888 Eigenvalues --- 0.14036 0.14367 0.14745 0.15072 0.15213 Eigenvalues --- 0.15440 0.15603 0.15763 0.15966 0.16059 Eigenvalues --- 0.16612 0.17178 0.17888 0.18346 0.18731 Eigenvalues --- 0.19770 0.20359 0.20680 0.20936 0.21673 Eigenvalues --- 0.22085 0.22419 0.22651 0.22830 0.23513 Eigenvalues --- 0.24000 0.24287 0.24772 0.25119 0.26494 Eigenvalues --- 0.27220 0.27297 0.28740 0.29447 0.29893 Eigenvalues --- 0.30427 0.31137 0.32013 0.32336 0.33362 Eigenvalues --- 0.33526 0.33991 0.34415 0.34606 0.34891 Eigenvalues --- 0.35098 0.35116 0.35366 0.35477 0.35508 Eigenvalues --- 0.35708 0.35772 0.36028 0.36212 0.36824 Eigenvalues --- 0.37346 0.37664 0.38346 0.38796 0.39386 Eigenvalues --- 0.40527 0.41409 0.42307 0.42700 0.43535 Eigenvalues --- 0.44408 0.45425 0.45927 0.46867 0.47096 Eigenvalues --- 0.47688 0.48127 0.48660 0.49775 0.50146 Eigenvalues --- 0.51744 0.52446 0.53474 0.54663 0.57522 Eigenvalues --- 0.60571 0.65223 1.25167 Eigenvalue 1 is 7.28D-06 Eigenvector: D58 D57 D61 D60 D59 1 -0.26230 -0.24943 -0.23569 -0.22282 -0.21676 D55 D54 D62 D16 D56 1 -0.21149 -0.19862 -0.19015 0.17185 -0.16595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 225 224 223 222 221 RFO step: Lambda=-3.30432348D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.06579 -0.07056 0.13111 0.31218 0.56148 Iteration 1 RMS(Cart)= 0.00004289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90147 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 -3.13967 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 0.000043 0.000004 NO Predicted change in Energy=-6.288133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988519 7.925118 6.666726 2 9 0 -2.032077 10.800203 2.837427 3 9 0 2.387580 9.510115 -0.021499 4 8 0 1.075913 8.398662 4.442577 5 7 0 1.120366 11.153782 5.092951 6 7 0 2.125825 10.890895 5.957506 7 7 0 2.739769 12.499656 4.489652 8 7 0 -0.505153 7.357808 6.483463 9 7 0 3.779302 4.284852 11.994674 10 6 0 3.068409 11.722510 5.555559 11 6 0 1.508244 12.107739 4.225960 12 6 0 -0.107230 10.392656 5.135218 13 6 0 -0.066054 9.168004 4.179957 14 6 0 -1.360502 8.308921 4.362922 15 6 0 -1.357686 7.090935 3.428086 16 6 0 -1.491117 7.853074 5.792514 17 6 0 -2.205371 7.240667 8.035348 18 6 0 -0.886386 7.012508 7.763394 19 6 0 2.993006 4.750069 11.280931 20 6 0 0.113076 6.438038 8.683197 21 6 0 -0.104065 6.415738 10.065677 22 6 0 0.834596 5.860866 10.920558 23 6 0 2.016609 5.324512 10.398258 24 6 0 2.249184 5.351317 9.019414 25 6 0 1.301657 5.904996 8.172571 26 6 0 0.048603 9.657473 2.738918 27 6 0 1.174518 9.344537 1.979843 28 6 0 1.292187 9.826362 0.686041 29 6 0 0.322347 10.622803 0.099428 30 6 0 -0.806486 10.941980 0.845734 31 6 0 -0.921988 10.458256 2.137385 32 1 0 4.026219 11.775160 6.052845 33 1 0 0.868687 12.478488 3.437751 34 1 0 0.945602 7.984783 5.312547 35 1 0 -2.220460 8.939501 4.125034 36 1 0 -2.753228 7.027852 8.941012 37 1 0 -1.004692 6.851720 10.484405 38 1 0 0.662218 5.848813 11.990676 39 1 0 3.167321 4.937745 8.618060 40 1 0 1.476190 5.923328 7.103285 41 1 0 1.956038 8.733212 2.410473 42 1 0 0.450872 10.983039 -0.913972 43 1 0 -1.596989 11.561182 0.438732 44 1 0 -0.943512 11.046094 4.882753 45 1 0 -0.223621 10.055623 6.165879 46 1 0 -0.469874 6.482126 3.610080 47 1 0 -2.246616 6.478281 3.596276 48 1 0 -1.352075 7.411007 2.383735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883076 0.000000 3 F 8.726226 5.419517 0.000000 4 O 4.657327 4.243055 4.783699 0.000000 5 N 5.457470 3.892339 5.519517 2.831193 0.000000 6 N 5.954438 5.199160 6.141952 3.099767 1.351856 7 N 7.647178 5.328086 5.423272 4.425922 2.190391 8 N 2.553925 5.241675 7.437396 2.783588 4.357207 9 N 9.351041 12.652158 13.176823 9.014761 10.093856 10 C 7.234725 5.852678 6.038360 4.031964 2.081424 11 C 6.608519 4.021386 5.055867 3.740466 1.346163 12 C 4.090976 3.025058 5.796093 2.419833 1.445023 13 C 4.033558 2.886470 4.877458 1.401765 2.486858 14 C 2.846973 2.997438 5.891871 2.439369 3.844592 15 C 3.720789 3.816065 5.637295 2.943084 5.041750 16 C 1.735411 4.208414 7.182814 2.951210 4.266604 17 C 1.718988 6.302279 9.547690 5.001578 5.918674 18 C 2.540571 6.318576 8.806898 4.098764 5.320571 19 C 8.194538 11.538993 12.278823 7.984395 9.099749 20 C 3.987161 7.602842 9.506985 4.770111 6.011884 21 C 4.706503 8.671123 10.841337 6.078124 6.976840 22 C 6.080495 9.897064 11.638616 6.961528 7.877667 23 C 6.763046 10.175521 11.235134 6.767972 7.932839 24 C 6.292307 9.286363 9.952530 5.622305 7.096475 25 C 4.975346 7.971235 9.017699 4.492458 6.088241 26 C 5.258596 2.375872 3.621110 2.354235 2.988158 27 C 6.427480 3.624454 2.346126 2.639974 3.601075 28 C 7.596563 4.077691 1.341831 4.024508 4.605695 29 C 7.833820 3.615442 2.349019 4.937368 5.084687 30 C 6.909896 2.342864 3.606161 4.790529 4.668669 31 C 5.585899 1.356202 4.063619 3.680686 3.659281 32 H 8.025348 6.927655 6.686795 4.764242 3.122737 33 H 6.785093 3.404623 4.804652 4.206851 2.134918 34 H 4.161090 4.787420 5.732188 0.972175 3.181403 35 H 2.842373 2.270602 6.225221 3.355506 4.123230 36 H 2.456181 7.211411 10.626201 6.064434 6.843655 37 H 4.434233 8.667313 11.355554 6.574621 7.217437 38 H 6.781103 10.749766 12.675739 7.977887 8.713852 39 H 7.115228 9.737447 9.805944 5.812623 7.433407 40 H 4.912369 7.368134 8.028587 3.656072 5.614775 41 H 6.573990 4.512184 2.589265 2.239640 3.708530 42 H 8.868330 4.502383 2.591690 5.980159 6.046527 43 H 7.344741 2.553845 4.505051 5.759923 5.404789 44 H 4.135832 2.329978 6.124304 3.358680 2.077347 45 H 3.526268 3.860506 6.737922 2.721044 2.040448 46 H 4.215316 4.656529 5.524683 2.599157 5.152877 47 H 3.474396 4.393278 6.614838 3.929795 5.952891 48 H 4.613705 3.486387 4.916953 3.333079 5.240342 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436369 6.398703 0.000000 9 N 9.100614 11.175374 7.627127 0.000000 10 C 1.319701 1.359455 5.716814 9.863383 0.000000 11 C 2.204624 1.319010 5.631334 11.256472 2.085749 12 C 2.431241 3.600223 3.344608 9.973090 3.468411 13 C 3.306413 4.366744 2.962390 9.985075 4.271139 14 C 4.622095 5.864345 2.476475 10.042627 5.717537 15 C 5.742169 6.868065 3.183293 10.375412 6.750403 16 C 4.726293 6.417832 1.301854 8.886862 5.984810 17 C 6.033312 8.042595 2.304954 7.760761 7.351804 18 C 5.232258 7.346780 1.379419 6.863853 6.534451 19 C 8.173163 10.307362 6.484838 1.159361 9.022223 20 C 5.595399 7.824868 2.463131 5.389184 6.814819 21 C 6.471206 8.728889 3.725672 4.831381 7.652946 22 C 7.183338 9.437148 4.870685 3.508396 8.254211 23 C 7.121574 9.322944 5.081260 2.595481 8.092737 24 C 6.330673 8.476920 4.247756 3.511521 7.298049 25 C 5.517694 7.689057 2.868503 4.834466 6.619186 26 C 4.024362 4.287825 4.429076 11.333675 4.617041 27 C 4.372415 4.324804 5.201055 11.518774 4.693327 28 C 5.442107 4.869235 6.552426 12.836637 5.519289 29 C 6.135265 5.351688 7.218091 13.914634 6.206413 30 C 5.893324 5.317933 6.687381 13.771189 6.148698 31 C 4.906084 4.807175 5.354896 12.545086 5.404213 32 H 2.098216 2.150214 6.342850 9.564048 1.080493 33 H 3.232648 2.146600 6.114340 12.199520 3.145694 34 H 3.202247 4.927501 1.966935 8.146789 4.305341 35 H 5.104516 6.116496 3.317562 10.935910 6.145215 36 H 6.901418 8.940261 3.346978 7.715105 8.209298 37 H 6.826997 9.047499 4.063644 5.635275 8.037927 38 H 7.997742 10.237934 5.828312 3.487435 9.038850 39 H 6.603276 8.626068 4.888791 3.493181 7.444577 40 H 5.139217 7.188588 2.523417 5.649303 6.209760 41 H 4.155222 4.373022 4.953629 10.722365 4.479379 42 H 7.073271 6.061215 8.293269 14.919025 7.018058 43 H 6.690702 6.008173 7.443065 14.676146 6.926317 44 H 3.255765 3.979187 4.044487 10.890307 4.123798 45 H 2.502197 4.191027 2.730994 9.126886 3.740115 46 H 5.628971 6.876491 3.004063 9.653234 6.615585 47 H 6.645661 7.868870 3.484553 10.566736 7.719470 48 H 6.080892 6.860934 4.186630 11.334638 6.941916 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553702 0.000000 14 C 4.762297 2.551291 1.564320 0.000000 15 C 5.832536 3.921645 2.558875 1.535388 0.000000 16 C 5.436214 2.965916 2.521941 1.506184 2.487805 17 C 7.210462 4.769485 4.812001 3.916846 4.686988 18 C 6.648990 4.351987 4.261470 3.669971 4.361556 19 C 10.301089 8.900564 8.905045 8.915005 9.277680 20 C 7.345676 5.317490 5.269153 4.933195 5.495962 21 C 8.312683 6.334454 6.497547 6.138745 6.788599 22 C 9.181223 7.409070 7.562012 7.335804 7.902929 23 C 9.185198 7.608966 7.601130 7.532387 7.942884 24 C 8.317177 6.786366 6.583902 6.592433 6.877407 25 C 7.354755 5.599068 5.334680 5.232530 5.566748 26 C 3.216465 2.511380 1.526211 2.538022 3.006612 27 C 3.576549 3.563401 2.531933 3.630137 3.686216 28 C 4.216917 4.698323 3.806009 4.781092 4.692888 29 C 4.543088 5.059316 4.349484 5.134531 5.135812 30 C 4.259448 4.380683 3.848671 4.428379 4.669359 31 C 3.604021 3.107271 2.563099 3.124892 3.632436 32 H 3.128628 4.454071 5.201121 6.624758 7.603798 33 H 1.080630 2.860857 3.519078 4.817729 5.829455 34 H 4.300698 2.633962 1.925155 2.514950 3.107297 35 H 4.893991 2.756424 2.167187 1.092588 2.155762 36 H 8.136161 5.727764 5.871014 4.953759 5.687167 37 H 8.550363 6.477459 6.781761 6.302586 7.069191 38 H 10.009032 8.260500 8.517907 8.265964 8.884865 39 H 8.570407 7.253201 6.931563 7.069103 7.214412 40 H 6.821067 5.133751 4.631661 4.609497 4.785524 41 H 3.857972 3.799351 2.721943 3.871888 3.835802 42 H 5.366739 6.103501 5.432281 6.186889 6.105147 43 H 4.927909 5.063775 4.697641 5.102195 5.382993 44 H 2.751285 1.090911 2.188853 2.817130 4.234487 45 H 3.312675 1.090596 2.180958 2.755743 4.191776 46 H 5.994979 4.213052 2.775207 2.167296 1.091778 47 H 6.796048 4.718861 3.511431 2.173519 1.092625 48 H 5.799526 4.243881 2.822641 2.173362 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432182 0.000000 18 C 2.226347 1.365921 0.000000 19 C 7.736842 6.615135 5.704505 0.000000 20 C 3.596083 2.537542 1.474780 4.229829 0.000000 21 C 4.716967 3.036154 2.503731 3.720637 1.399607 22 C 5.972827 4.412446 3.775677 2.454073 2.420641 23 C 6.317487 5.203855 4.268397 1.436122 2.793709 24 C 5.537285 4.937722 3.764165 2.455449 2.420117 25 C 4.154427 3.755275 2.486270 3.722422 1.399142 26 C 3.866657 6.242878 5.754598 10.281931 6.760427 27 C 4.885338 7.247004 6.567736 10.532154 7.383045 28 C 6.141393 8.539968 7.921672 11.870688 8.765019 29 C 6.585687 8.989273 8.557549 12.909199 9.551813 30 C 5.872026 8.206531 7.956202 12.714922 9.086083 31 C 4.524472 6.840023 6.597456 11.467999 7.751204 32 H 6.774328 7.957679 7.052837 8.817727 7.121538 33 H 5.701582 7.617250 7.188074 11.214128 8.035713 34 H 2.487030 4.230366 3.210631 7.090617 3.800895 35 H 2.119612 4.263429 4.327900 9.794817 5.699084 36 H 3.490983 1.079659 2.207288 6.609291 2.937694 37 H 4.822153 2.755138 2.728323 4.586173 2.159835 38 H 6.860840 5.079857 4.649975 2.672742 3.404139 39 H 6.179312 5.874421 4.633318 2.675162 3.403459 40 H 3.774513 4.019704 2.683993 4.596738 2.149216 41 H 4.908739 7.154316 6.300314 9.778842 6.929026 42 H 7.651467 10.057401 9.635873 13.929394 10.624349 43 H 6.513390 8.760454 8.651362 13.601933 9.856071 44 H 3.364954 5.100237 4.956932 9.801672 6.065800 45 H 2.568496 3.917427 3.500266 8.041104 4.420089 46 H 2.772265 4.813558 4.207708 8.592643 5.106691 47 H 2.698943 4.504254 4.415937 9.460142 5.607721 48 H 3.440135 5.718205 5.414462 10.252825 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013335 9.053796 9.017377 7.926548 6.721295 27 C 8.694444 9.601453 9.366933 8.164329 7.084948 28 C 10.077671 10.985440 10.729334 9.507207 8.451351 29 C 10.826234 11.833650 11.705055 10.538852 9.401722 30 C 10.295028 11.402321 11.435756 10.363478 9.137724 31 C 8.936932 10.068053 10.160350 9.137805 7.880370 32 H 7.866731 8.298190 8.033181 7.295488 6.809941 33 H 9.035075 9.989318 10.047176 9.157363 8.112754 34 H 5.114289 5.997760 5.838541 4.730257 3.554156 35 H 6.792625 8.061669 8.388936 7.537091 6.164096 36 H 2.942384 4.260627 5.270321 5.276462 4.277079 37 H 1.084686 2.134245 3.386450 3.871062 3.400016 38 H 2.148072 1.083980 2.155240 3.405050 3.871688 39 H 3.870662 3.405181 2.154724 1.084021 2.148194 40 H 3.393441 3.871320 3.392268 2.143891 1.083592 41 H 8.259350 9.051494 8.684907 7.429754 6.452038 42 H 11.904658 12.901162 12.745078 11.559514 10.443927 43 H 11.017372 12.176817 12.294157 11.268699 10.010337 44 H 7.000540 8.154958 8.480543 7.728891 6.503427 45 H 5.335868 6.428280 6.731648 6.032241 4.856026 46 H 6.466295 7.451892 7.321341 6.158969 4.928258 47 H 6.815247 7.969954 8.110070 7.133912 5.819052 48 H 7.846039 8.947726 8.940586 7.825831 6.543774 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406103 1.385614 0.000000 29 C 2.823775 2.428193 1.385288 0.000000 30 C 2.442393 2.786109 2.382129 1.390364 0.000000 31 C 1.394684 2.379187 2.721813 2.393473 1.384085 32 H 5.593580 5.534390 6.330508 7.105614 7.152847 33 H 3.019773 3.469968 3.845131 3.858296 3.447551 34 H 3.197822 3.606695 4.991602 5.875730 5.636244 35 H 2.754169 4.036308 4.995187 5.050235 4.094270 36 H 7.295967 8.321785 9.609454 10.027783 9.200202 37 H 8.305073 9.126372 10.494384 11.127886 10.472511 38 H 10.023843 10.615994 12.000522 12.818278 12.341279 39 H 8.158832 8.213221 9.504295 10.629245 10.594858 40 H 5.918575 6.168090 7.513225 8.512956 8.339929 41 H 2.144865 1.081635 2.146938 3.403003 3.867635 42 H 3.906732 3.403310 2.146102 1.083175 2.163146 43 H 3.409243 3.869082 3.379068 2.163223 1.083493 44 H 2.740180 3.975957 4.909022 4.966062 4.040685 45 H 3.460735 4.470272 5.690243 6.117319 5.424877 46 H 3.333252 3.681724 4.778993 5.486118 5.257871 47 H 4.013770 4.746834 5.674702 6.000381 5.437284 48 H 2.671079 3.207076 3.963360 4.282216 3.889843 31 32 33 34 35 31 C 0.000000 32 H 6.445914 0.000000 33 H 2.996465 4.159735 0.000000 34 H 4.437073 4.940161 4.869719 0.000000 35 H 2.818403 7.125897 4.747590 3.513634 0.000000 36 H 7.836482 8.765805 8.550648 5.269044 5.208828 37 H 9.093222 8.317996 9.210071 5.642304 6.802832 38 H 10.992907 9.038580 10.823481 7.017128 8.929194 39 H 9.444450 7.353113 9.433033 5.014667 8.076479 40 H 7.139817 6.469158 7.534939 2.781701 5.624278 41 H 3.366510 5.177448 4.032955 3.162777 4.519448 42 H 3.386875 7.870648 4.620435 6.928480 6.058353 43 H 2.134829 7.948868 3.989375 6.558161 4.566262 44 H 2.807679 5.157409 2.724674 3.622858 2.577299 45 H 4.108356 4.585926 3.808686 2.526586 3.065639 46 H 4.264135 7.361940 6.146364 2.675808 3.060788 47 H 4.441081 8.569720 6.762597 3.924970 2.517513 48 H 3.087295 7.837999 5.632237 3.766494 2.474371 36 37 38 39 40 36 H 0.000000 37 H 2.338902 0.000000 38 H 4.728198 2.460338 0.000000 39 H 6.286951 4.955022 4.298852 0.000000 40 H 4.741856 4.295191 4.955270 2.475044 0.000000 41 H 8.230029 8.803086 10.088311 7.376104 5.490736 42 H 11.091910 12.211038 13.890100 11.609664 9.535636 43 H 9.704470 11.110598 13.083676 11.552920 9.254517 44 H 5.990894 6.998216 8.950568 8.256112 6.085100 45 H 4.823659 5.433667 7.239491 6.610927 4.565517 46 H 5.824978 6.904997 8.480396 6.379198 4.037561 47 H 5.396748 7.009148 8.906374 7.543360 5.144547 48 H 6.716243 8.127382 9.939374 8.087569 5.699686 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950675 2.521466 0.000000 44 H 4.457464 5.962407 4.521246 0.000000 45 H 4.539026 7.172121 6.078902 1.773608 0.000000 46 H 3.520155 6.447715 6.093000 4.761705 4.400299 47 H 4.914584 6.921822 6.018968 4.921181 4.846932 48 H 3.562660 5.185065 4.589877 4.430110 4.751002 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329309 0.0729436 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6001111644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5576611698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000000 -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1111 588. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001941 -0.000000838 0.000000337 2 9 0.000000226 0.000000437 0.000000485 3 9 0.000000065 0.000000848 -0.000000041 4 8 -0.000000718 0.000000074 0.000001206 5 7 -0.000004498 -0.000001668 0.000000450 6 7 0.000000883 -0.000001300 0.000001132 7 7 0.000001287 -0.000001298 0.000002590 8 7 -0.000002059 0.000001651 -0.000001417 9 7 -0.000000224 -0.000001911 -0.000001356 10 6 0.000001389 0.000002819 -0.000001871 11 6 0.000001461 0.000000153 0.000000840 12 6 0.000002242 -0.000000863 -0.000000625 13 6 -0.000001805 0.000000037 0.000000786 14 6 0.000003011 0.000001641 0.000000932 15 6 -0.000002439 0.000000653 -0.000000029 16 6 -0.000000167 -0.000000117 -0.000002498 17 6 -0.000000583 -0.000000144 0.000001664 18 6 -0.000001392 -0.000002021 0.000001327 19 6 0.000000422 -0.000001693 -0.000000269 20 6 -0.000000917 -0.000000440 0.000001176 21 6 0.000000943 -0.000001859 -0.000000437 22 6 -0.000001212 -0.000001310 -0.000002080 23 6 -0.000000423 -0.000000718 -0.000000884 24 6 -0.000000973 -0.000001266 -0.000000495 25 6 -0.000000008 -0.000000941 -0.000000162 26 6 -0.000000479 0.000001145 0.000000167 27 6 0.000001749 0.000000398 -0.000001382 28 6 -0.000001335 0.000002093 0.000000566 29 6 -0.000000196 0.000000430 0.000000062 30 6 0.000000971 0.000001034 0.000000569 31 6 -0.000000142 0.000001642 -0.000000157 32 1 0.000000724 -0.000001092 0.000000748 33 1 0.000000265 0.000000334 0.000000629 34 1 0.000000211 0.000000392 -0.000000385 35 1 0.000000145 0.000000874 0.000000349 36 1 0.000000607 0.000000234 -0.000000573 37 1 0.000000496 -0.000000606 -0.000000089 38 1 0.000000315 -0.000001236 -0.000000321 39 1 0.000000363 -0.000001162 -0.000000917 40 1 0.000000088 -0.000000447 -0.000001665 41 1 -0.000000617 0.000000710 -0.000000178 42 1 -0.000000039 0.000001065 0.000000822 43 1 0.000000222 0.000001258 0.000001037 44 1 -0.000000451 0.000000106 0.000000846 45 1 0.000000354 0.000000606 0.000000345 46 1 0.000000223 0.000000701 -0.000000157 47 1 0.000000302 0.000000932 -0.000000491 48 1 -0.000000225 0.000000661 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004498 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 0.000002727 RMS 0.000000598 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= 1.26D-10 DEPred=-6.29D-11 R=-2.00D+00 Trust test=-2.00D+00 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00030 0.00215 0.00367 0.00464 0.00579 Eigenvalues --- 0.00634 0.00766 0.00816 0.01073 0.01376 Eigenvalues --- 0.01510 0.01539 0.01737 0.01770 0.01861 Eigenvalues --- 0.01942 0.01996 0.02042 0.02106 0.02131 Eigenvalues --- 0.02157 0.02190 0.02285 0.02330 0.02368 Eigenvalues --- 0.02435 0.02517 0.02626 0.02693 0.02803 Eigenvalues --- 0.03021 0.03045 0.03783 0.04221 0.04540 Eigenvalues --- 0.04679 0.04800 0.05049 0.05233 0.05394 Eigenvalues --- 0.05469 0.05545 0.05691 0.06645 0.07181 Eigenvalues --- 0.07628 0.07699 0.07768 0.08469 0.09487 Eigenvalues --- 0.11266 0.11560 0.12607 0.13118 0.13811 Eigenvalues --- 0.14414 0.14471 0.14782 0.15141 0.15215 Eigenvalues --- 0.15487 0.15643 0.15739 0.15945 0.16044 Eigenvalues --- 0.16557 0.17319 0.18089 0.18522 0.18972 Eigenvalues --- 0.19771 0.20663 0.20677 0.21204 0.21742 Eigenvalues --- 0.22059 0.22378 0.22768 0.22901 0.23409 Eigenvalues --- 0.23935 0.24310 0.24964 0.25561 0.26596 Eigenvalues --- 0.26980 0.28449 0.28727 0.29145 0.30215 Eigenvalues --- 0.30717 0.30987 0.32165 0.33232 0.33400 Eigenvalues --- 0.33795 0.34064 0.34489 0.34728 0.34837 Eigenvalues --- 0.35091 0.35157 0.35358 0.35481 0.35724 Eigenvalues --- 0.35780 0.35950 0.36011 0.36351 0.36709 Eigenvalues --- 0.37521 0.37711 0.38140 0.39272 0.40254 Eigenvalues --- 0.40550 0.41556 0.42318 0.42808 0.43407 Eigenvalues --- 0.44032 0.45538 0.46266 0.46674 0.47219 Eigenvalues --- 0.47524 0.48260 0.49029 0.49283 0.50063 Eigenvalues --- 0.51145 0.51429 0.53093 0.54418 0.57205 Eigenvalues --- 0.60152 0.64588 1.24955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 226 225 224 223 222 RFO step: Lambda=-1.75138552D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04835 0.18204 0.30528 0.14838 0.31595 Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 -0.00001 0.00000 0.00000 2.73070 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60672 0.00000 0.00000 0.00000 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 -0.00001 0.00000 -0.00001 2.93606 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95614 0.00000 -0.00001 -0.00001 -0.00002 2.95612 R22 2.88412 0.00000 0.00001 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 -0.02619 D106 3.10458 0.00000 0.00001 -0.00001 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00001 -0.00001 -0.00001 -0.00185 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13052 0.00000 -0.00001 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00001 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13865 0.00000 0.00001 -0.00001 0.00000 3.13864 D117 0.00035 0.00000 -0.00001 0.00000 -0.00001 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13230 0.00000 0.00001 0.00000 0.00001 3.13231 D122 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D123 -0.00870 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00001 0.00001 -3.13966 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.372285D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925151 6.666740 2 9 0 -2.032075 10.800191 2.837394 3 9 0 2.387608 9.510087 -0.021483 4 8 0 1.075915 8.398695 4.442608 5 7 0 1.120339 11.153813 5.092955 6 7 0 2.125799 10.890927 5.957515 7 7 0 2.739756 12.499675 4.489652 8 7 0 -0.505159 7.357810 6.483475 9 7 0 3.779323 4.284825 11.994639 10 6 0 3.068386 11.722541 5.555565 11 6 0 1.508229 12.107758 4.225956 12 6 0 -0.107253 10.392682 5.135212 13 6 0 -0.066056 9.168024 4.179966 14 6 0 -1.360494 8.308941 4.362935 15 6 0 -1.357681 7.090947 3.428107 16 6 0 -1.491113 7.853091 5.792524 17 6 0 -2.205377 7.240689 8.035365 18 6 0 -0.886397 7.012503 7.763407 19 6 0 2.993017 4.750037 11.280904 20 6 0 0.113064 6.438017 8.683201 21 6 0 -0.104060 6.415717 10.065683 22 6 0 0.834610 5.860840 10.920550 23 6 0 2.016616 5.324484 10.398236 24 6 0 2.249174 5.351285 9.019389 25 6 0 1.301637 5.904970 8.172559 26 6 0 0.048613 9.657474 2.738919 27 6 0 1.174535 9.344535 1.979852 28 6 0 1.292205 9.826340 0.686044 29 6 0 0.322365 10.622763 0.099411 30 6 0 -0.806471 10.941948 0.845708 31 6 0 -0.921980 10.458240 2.137366 32 1 0 4.026194 11.775185 6.052857 33 1 0 0.868678 12.478500 3.437737 34 1 0 0.945600 7.984818 5.312578 35 1 0 -2.220452 8.939519 4.125047 36 1 0 -2.753230 7.027893 8.941033 37 1 0 -1.004675 6.851711 10.484423 38 1 0 0.662250 5.848793 11.990672 39 1 0 3.167308 4.937718 8.618025 40 1 0 1.476156 5.923307 7.103268 41 1 0 1.956057 8.733222 2.410494 42 1 0 0.450893 10.982984 -0.913993 43 1 0 -1.596973 11.561145 0.438697 44 1 0 -0.943537 11.046110 4.882733 45 1 0 -0.223656 10.055665 6.165876 46 1 0 -0.469855 6.482154 3.610093 47 1 0 -2.246597 6.478279 3.596314 48 1 0 -1.352088 7.411006 2.383752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883084 0.000000 3 F 8.726225 5.419515 0.000000 4 O 4.657312 4.243053 4.783706 0.000000 5 N 5.457445 3.892341 5.519536 2.831184 0.000000 6 N 5.954409 5.199163 6.141961 3.099746 1.351858 7 N 7.647157 5.328093 5.423282 4.425903 2.190395 8 N 2.553918 5.241694 7.437397 2.783590 4.357227 9 N 9.351046 12.652173 13.176777 9.014739 10.093881 10 C 7.234699 5.852682 6.038367 4.031943 2.081429 11 C 6.608502 4.021392 5.055882 3.740453 1.346164 12 C 4.090957 3.025057 5.796103 2.419828 1.445022 13 C 4.033550 2.886468 4.877463 1.401765 2.486853 14 C 2.846973 2.997436 5.891871 2.439363 3.844575 15 C 3.720786 3.816050 5.637296 2.943094 5.041744 16 C 1.735410 4.208424 7.182812 2.951201 4.266596 17 C 1.718988 6.302300 9.547695 5.001574 5.918673 18 C 2.540568 6.318604 8.806904 4.098768 5.320597 19 C 8.194542 11.539010 12.278785 7.984376 9.099779 20 C 3.987160 7.602871 9.506982 4.770112 6.011922 21 C 4.706513 8.671160 10.841331 6.078117 6.976871 22 C 6.080504 9.897094 11.638595 6.961513 7.877694 23 C 6.763048 10.175539 11.235100 6.767953 7.932868 24 C 6.292303 9.286373 9.952496 5.622292 7.096512 25 C 4.975338 7.971249 9.017679 4.492454 6.088282 26 C 5.258597 2.375871 3.621110 2.354237 2.988162 27 C 6.427482 3.624453 2.346124 2.639983 3.601088 28 C 7.596563 4.077687 1.341834 4.024516 4.605712 29 C 7.833826 3.615442 2.349019 4.937376 5.084709 30 C 6.909904 2.342865 3.606159 4.790533 4.668682 31 C 5.585904 1.356201 4.063618 3.680687 3.659289 32 H 8.025316 6.927657 6.686796 4.764214 3.122740 33 H 6.785083 3.404630 4.804667 4.206843 2.134918 34 H 4.161075 4.787422 5.732194 0.972175 3.181399 35 H 2.842369 2.270603 6.225229 3.355498 4.123206 36 H 2.456183 7.211429 10.626204 6.064427 6.843643 37 H 4.434250 8.667357 11.355554 6.574613 7.217457 38 H 6.781118 10.749801 12.675717 7.977868 8.713873 39 H 7.115221 9.737446 9.805896 5.812606 7.433440 40 H 4.912350 7.368131 8.028562 3.656070 5.614816 41 H 6.573991 4.512183 2.589260 2.239653 3.708542 42 H 8.868335 4.502383 2.591691 5.980166 6.046550 43 H 7.344750 2.553843 4.505051 5.759924 5.404796 44 H 4.135818 2.329979 6.124314 3.358676 2.077349 45 H 3.526241 3.860504 6.737935 2.721045 2.040443 46 H 4.215324 4.656504 5.524656 2.599156 5.152862 47 H 3.474391 4.393279 6.614845 3.929795 5.952882 48 H 4.613699 3.486365 4.916973 3.333109 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436383 6.398717 0.000000 9 N 9.100638 11.175388 7.627120 0.000000 10 C 1.319703 1.359450 5.716828 9.863404 0.000000 11 C 2.204624 1.319012 5.631353 11.256491 2.085747 12 C 2.431244 3.600226 3.344636 9.973120 3.468415 13 C 3.306403 4.366736 2.962405 9.985074 4.271130 14 C 4.622075 5.864330 2.476477 10.042616 5.717518 15 C 5.742159 6.868057 3.183281 10.375384 6.750393 16 C 4.726280 6.417825 1.301853 8.886859 5.984800 17 C 6.033306 8.042596 2.304955 7.760774 7.351801 18 C 5.232279 7.346803 1.379423 6.863854 6.534473 19 C 8.173192 10.307382 6.484831 1.159361 9.022250 20 C 5.595434 7.824900 2.463131 5.389185 6.814854 21 C 6.471231 8.728915 3.725673 4.831380 7.652971 22 C 7.183360 9.437169 4.870681 3.508394 8.254233 23 C 7.121603 9.322965 5.081252 2.595483 8.092764 24 C 6.330714 8.476950 4.247747 3.511525 7.298089 25 C 5.517738 7.689091 2.868495 4.834470 6.619229 26 C 4.024359 4.287823 4.429087 11.333663 4.617036 27 C 4.372417 4.324803 5.201064 11.518748 4.693325 28 C 5.442116 4.869246 6.552432 12.836607 5.519295 29 C 6.135281 5.351710 7.218101 13.914614 6.206429 30 C 5.893333 5.317947 6.687395 13.771182 6.148706 31 C 4.906089 4.807184 5.354911 12.545085 5.404217 32 H 2.098215 2.150213 6.342854 9.564059 1.080494 33 H 3.232649 2.146603 6.114362 12.199539 3.145692 34 H 3.202231 4.927488 1.966937 8.146771 4.305327 35 H 5.104491 6.116479 3.317561 10.935902 6.145193 36 H 6.901401 8.940251 3.346978 7.715127 8.209283 37 H 6.827007 9.047515 4.063648 5.635273 8.037938 38 H 7.997755 10.237947 5.828310 3.487428 9.038861 39 H 6.603314 8.626092 4.888779 3.493187 7.444614 40 H 5.139265 7.188622 2.523401 5.649311 6.209807 41 H 4.155221 4.373014 4.953636 10.722331 4.479372 42 H 7.073288 6.061239 8.293278 14.919001 7.018076 43 H 6.690708 6.008186 7.443078 14.676144 6.926323 44 H 3.255773 3.979197 4.044516 10.890345 4.123807 45 H 2.502202 4.191028 2.731032 9.126934 3.740119 46 H 5.628951 6.876466 3.004054 9.653206 6.615562 47 H 6.645643 7.868861 3.484519 10.566684 7.719455 48 H 6.080899 6.860944 4.186627 11.334617 6.941924 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335045 1.553698 0.000000 14 C 4.762284 2.551275 1.564312 0.000000 15 C 5.832530 3.921636 2.558874 1.535389 0.000000 16 C 5.436210 2.965915 2.521940 1.506183 2.487797 17 C 7.210466 4.769493 4.812007 3.916852 4.686985 18 C 6.649016 4.352021 4.261488 3.669977 4.361546 19 C 10.301113 8.900597 8.905047 8.914996 9.277653 20 C 7.345712 5.317532 5.269170 4.933197 5.495946 21 C 8.312715 6.334493 6.497562 6.138751 6.788587 22 C 9.181249 7.409104 7.562019 7.335802 7.902911 23 C 9.185222 7.608999 7.601132 7.532378 7.942856 24 C 8.317207 6.786403 6.583905 6.592420 6.877373 25 C 7.354790 5.599107 5.334689 5.232519 5.566716 26 C 3.216466 2.511383 1.526213 2.538021 3.006610 27 C 3.576553 3.563409 2.531940 3.630139 3.686221 28 C 4.216931 4.698332 3.806014 4.781092 4.692887 29 C 4.543111 5.059328 4.349490 5.134532 5.135806 30 C 4.259463 4.380690 3.848674 4.428380 4.669350 31 C 3.604030 3.107275 2.563099 3.124890 3.632426 32 H 3.128629 4.454073 5.201107 6.624734 7.603783 33 H 1.080631 2.860857 3.519074 4.817720 5.829451 34 H 4.300690 2.633964 1.925159 2.514945 3.107304 35 H 4.893974 2.756397 2.167176 1.092587 2.155764 36 H 8.136155 5.727763 5.871016 4.953765 5.687168 37 H 8.550387 6.477491 6.781776 6.302598 7.069189 38 H 10.009053 8.260532 8.517914 8.265966 8.884851 39 H 8.570431 7.253231 6.931558 7.069082 7.214372 40 H 6.821099 5.133784 4.631663 4.609475 4.785480 41 H 3.857972 3.799360 2.721952 3.871892 3.835813 42 H 5.366764 6.103513 5.432286 6.186889 6.105140 43 H 4.927920 5.063776 4.697640 5.102195 5.382983 44 H 2.751292 1.090911 2.188850 2.817116 4.234474 45 H 3.312673 1.090595 2.180959 2.755729 4.191771 46 H 5.994958 4.213038 2.775195 2.167292 1.091779 47 H 6.796043 4.718850 3.511429 2.173524 1.092623 48 H 5.799535 4.243882 2.822654 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226354 1.365920 0.000000 19 C 7.736839 6.615147 5.704506 0.000000 20 C 3.596086 2.537546 1.474781 4.229830 0.000000 21 C 4.716975 3.036166 2.503733 3.720636 1.399606 22 C 5.972830 4.412459 3.775678 2.454070 2.420638 23 C 6.317484 5.203866 4.268397 1.436123 2.793709 24 C 5.537277 4.937729 3.764165 2.455453 2.420119 25 C 4.154419 3.755278 2.486268 3.722425 1.399143 26 C 3.866660 6.242888 5.754615 10.281924 6.760440 27 C 4.885340 7.247013 6.567749 10.532134 7.383052 28 C 6.141393 8.539976 7.921683 11.870664 8.765023 29 C 6.585691 8.989286 8.557565 12.909186 9.551825 30 C 5.872032 8.206547 7.956223 12.714919 9.086102 31 C 4.524478 6.840039 6.597478 11.468002 7.751224 32 H 6.774310 7.957667 7.052849 8.817746 7.121564 33 H 5.701583 7.617260 7.188104 11.214152 8.035751 34 H 2.487021 4.230360 3.210634 7.090601 3.800896 35 H 2.119608 4.263429 4.327904 9.794809 5.699085 36 H 3.490989 1.079658 2.207284 6.609310 2.937698 37 H 4.822167 2.755154 2.728327 4.586170 2.159833 38 H 6.860847 5.079873 4.649978 2.672734 3.404137 39 H 6.179299 5.874428 4.633317 2.675168 3.403462 40 H 3.774494 4.019700 2.683988 4.596746 2.149218 41 H 4.908741 7.154324 6.300325 9.778815 6.929029 42 H 7.651470 10.057413 9.635888 13.929377 10.624359 43 H 6.513396 8.760471 8.651383 13.601935 9.856090 44 H 3.364957 5.100251 4.956969 9.801714 6.065847 45 H 2.568496 3.917435 3.500310 8.041155 4.420145 46 H 2.772262 4.813568 4.207707 8.592616 5.106679 47 H 2.698925 4.504236 4.415904 9.460089 5.607677 48 H 3.440130 5.718202 5.414459 10.252805 6.540370 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408038 1.399152 0.000000 24 C 2.786656 2.423850 1.398578 0.000000 25 C 2.412627 2.787744 2.408692 1.386187 0.000000 26 C 8.013350 9.053800 9.017371 7.926540 6.721294 27 C 8.694449 9.601445 9.366915 8.164311 7.084940 28 C 10.077675 10.985431 10.729313 9.507184 8.451339 29 C 10.826249 11.833653 11.705044 10.538837 9.401716 30 C 10.295052 11.402335 11.435756 10.363471 9.137725 31 C 8.936957 10.068069 10.160353 9.137804 7.880374 32 H 7.866745 8.298200 8.033199 7.295520 6.809977 33 H 9.035111 9.989348 10.047201 9.157391 8.112786 34 H 5.114281 5.997745 5.838524 4.730248 3.554155 35 H 6.792632 8.061670 8.388928 7.537079 6.164085 36 H 2.942397 4.260645 5.270339 5.276476 4.277085 37 H 1.084685 2.134245 3.386451 3.871064 3.400016 38 H 2.148072 1.083980 2.155240 3.405049 3.871687 39 H 3.870664 3.405181 2.154723 1.084021 2.148195 40 H 3.393443 3.871321 3.392271 2.143895 1.083594 41 H 8.259348 9.051479 8.684883 7.429732 6.452028 42 H 11.904671 12.901163 12.745064 11.559495 10.443918 43 H 11.017399 12.176835 12.294160 11.268695 10.010338 44 H 7.000589 8.155003 8.480583 7.728931 6.503468 45 H 5.335918 6.428328 6.731699 6.032298 4.856085 46 H 6.466287 7.451875 7.321313 6.158934 4.928226 47 H 6.815212 7.969912 8.110016 7.133849 5.818991 48 H 7.846034 8.947714 8.940565 7.825805 6.543752 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406103 1.385612 0.000000 29 C 2.823779 2.428193 1.385286 0.000000 30 C 2.442394 2.786108 2.382124 1.390363 0.000000 31 C 1.394684 2.379185 2.721809 2.393475 1.384086 32 H 5.593571 5.534382 6.330511 7.105628 7.152854 33 H 3.019776 3.469973 3.845145 3.858321 3.447569 34 H 3.197825 3.606703 4.991609 5.875738 5.636249 35 H 2.754172 4.036315 4.995193 5.050245 4.094280 36 H 7.295974 8.321791 9.609459 10.027794 9.200217 37 H 8.305092 9.126382 10.494394 11.127908 10.472542 38 H 10.023848 10.615986 12.000514 12.818284 12.341296 39 H 8.158814 8.213192 9.504260 10.629216 10.594839 40 H 5.918566 6.168076 7.513206 8.512939 8.339916 41 H 2.144865 1.081634 2.146936 3.403001 3.867633 42 H 3.906735 3.403309 2.146101 1.083174 2.163145 43 H 3.409243 3.869079 3.379065 2.163223 1.083493 44 H 2.740184 3.975966 4.909030 4.966075 4.040693 45 H 3.460740 4.470284 5.690253 6.117331 5.424883 46 H 3.333228 3.681702 4.778964 5.486086 5.257842 47 H 4.013775 4.746843 5.674707 6.000387 5.437291 48 H 2.671090 3.207100 3.963374 4.282217 3.889836 31 32 33 34 35 31 C 0.000000 32 H 6.445916 0.000000 33 H 2.996477 4.159736 0.000000 34 H 4.437077 4.940137 4.869716 0.000000 35 H 2.818408 7.125871 4.747579 3.513626 0.000000 36 H 7.836495 8.765782 8.550649 5.269036 5.208827 37 H 9.093253 8.317994 9.210102 5.642294 6.802845 38 H 10.992926 9.038578 10.823508 7.017109 8.929199 39 H 9.444437 7.353145 9.433052 5.014656 8.076460 40 H 7.139808 6.469199 7.534966 2.781705 5.624255 41 H 3.366508 5.177433 4.032956 3.162787 4.519455 42 H 3.386876 7.870664 4.620462 6.928487 6.058363 43 H 2.134828 7.948875 3.989388 6.558164 4.566270 44 H 2.807685 5.157419 2.724679 3.622861 2.577271 45 H 4.108360 4.585929 3.808683 2.526596 3.065609 46 H 4.264106 7.361911 6.146344 2.675811 3.060785 47 H 4.441084 8.569697 6.762598 3.924964 2.517527 48 H 3.087286 7.838004 5.632245 3.766518 2.474372 36 37 38 39 40 36 H 0.000000 37 H 2.338918 0.000000 38 H 4.728221 2.460339 0.000000 39 H 6.286965 4.955023 4.298851 0.000000 40 H 4.741856 4.295191 4.955271 2.475049 0.000000 41 H 8.230035 8.803087 10.088294 7.376071 5.490724 42 H 11.091920 12.211060 13.890103 11.609631 9.535616 43 H 9.704484 11.110634 13.083698 11.552902 9.254504 44 H 5.990898 6.998261 8.950612 8.256144 6.085130 45 H 4.823655 5.433706 7.239534 6.610979 4.565572 46 H 5.824994 6.904999 8.480383 6.379155 4.037516 47 H 5.396737 7.009127 8.906339 7.543293 5.144473 48 H 6.716242 8.127384 9.939365 8.087537 5.699653 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457473 5.962420 4.521249 0.000000 45 H 4.539041 7.172132 6.078902 1.773603 0.000000 46 H 3.520141 6.447682 6.092971 4.761689 4.400297 47 H 4.914593 6.921827 6.018976 4.921170 4.846919 48 H 3.562694 5.185064 4.589864 4.430102 4.751004 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5993970690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5569471150 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000009 0.000006 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3648. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3048 2546. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3648. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 4 cycles NFock= 4 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 -0.000000819 0.000000314 0.000000439 2 9 0.000000151 0.000000578 0.000000392 3 9 -0.000001238 0.000001278 0.000000480 4 8 0.000000152 0.000000025 -0.000000229 5 7 0.000000783 0.000000601 -0.000000747 6 7 -0.000000031 0.000000124 0.000000884 7 7 -0.000001975 -0.000000253 -0.000000359 8 7 -0.000000902 0.000000068 -0.000000049 9 7 -0.000001282 -0.000001713 -0.000001799 10 6 0.000000599 -0.000001629 0.000001423 11 6 0.000001267 0.000000458 0.000001271 12 6 0.000002430 0.000000967 0.000000319 13 6 0.000000917 -0.000000789 0.000000623 14 6 -0.000000526 -0.000001453 -0.000000071 15 6 -0.000000031 0.000001156 -0.000000850 16 6 0.000000205 -0.000000416 0.000001215 17 6 0.000000560 -0.000000428 0.000000229 18 6 0.000000539 0.000000348 -0.000001720 19 6 0.000001667 -0.000001400 -0.000000932 20 6 0.000000345 -0.000000578 -0.000000593 21 6 0.000001125 -0.000001279 -0.000000513 22 6 -0.000000848 -0.000001300 -0.000001563 23 6 -0.000001235 -0.000001482 0.000000813 24 6 -0.000000732 -0.000000459 -0.000001350 25 6 -0.000000455 -0.000000749 -0.000000818 26 6 -0.000000591 0.000001014 -0.000000111 27 6 0.000000204 0.000000248 0.000000734 28 6 0.000001666 0.000000593 -0.000000904 29 6 -0.000000516 0.000001491 0.000000757 30 6 -0.000000200 0.000000562 0.000001556 31 6 0.000000108 0.000002419 -0.000000294 32 1 0.000000496 -0.000000683 0.000000423 33 1 0.000000703 0.000000387 0.000001072 34 1 -0.000000226 0.000000308 -0.000000143 35 1 -0.000000728 0.000001034 -0.000000054 36 1 -0.000000549 -0.000000354 -0.000000052 37 1 -0.000000178 -0.000000860 0.000000192 38 1 0.000000138 -0.000001395 -0.000000464 39 1 0.000000116 -0.000001506 -0.000000992 40 1 0.000000019 -0.000000660 0.000000214 41 1 -0.000000113 0.000000346 0.000000148 42 1 0.000000082 0.000001230 0.000000261 43 1 0.000000086 0.000001191 0.000000728 44 1 -0.000000202 0.000000723 0.000000423 45 1 0.000000239 -0.000000526 0.000000746 46 1 -0.000000383 0.000000647 -0.000000244 47 1 -0.000000486 0.000000814 -0.000000079 48 1 -0.000000349 0.000000988 -0.000000411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002430 RMS 0.000000865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001975 RMS 0.000000386 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 DE= -1.78D-10 DEPred=-2.37D-10 R= 7.50D-01 Trust test= 7.50D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00199 0.00392 0.00475 0.00547 0.00725 Eigenvalues --- 0.00770 0.00828 0.01052 0.01288 0.01433 Eigenvalues --- 0.01523 0.01615 0.01762 0.01848 0.01909 Eigenvalues --- 0.01959 0.02005 0.02054 0.02122 0.02139 Eigenvalues --- 0.02192 0.02194 0.02257 0.02305 0.02362 Eigenvalues --- 0.02484 0.02617 0.02724 0.02816 0.02985 Eigenvalues --- 0.03055 0.03372 0.03772 0.04401 0.04593 Eigenvalues --- 0.04756 0.04951 0.05131 0.05311 0.05473 Eigenvalues --- 0.05532 0.05612 0.06203 0.06791 0.07111 Eigenvalues --- 0.07544 0.07861 0.08205 0.08673 0.10805 Eigenvalues --- 0.11625 0.12609 0.13023 0.13520 0.13999 Eigenvalues --- 0.14476 0.14626 0.14922 0.15157 0.15275 Eigenvalues --- 0.15489 0.15701 0.15797 0.16058 0.16235 Eigenvalues --- 0.16829 0.17429 0.17975 0.18566 0.19778 Eigenvalues --- 0.19877 0.20769 0.20838 0.21135 0.21800 Eigenvalues --- 0.22178 0.22433 0.22958 0.23279 0.23435 Eigenvalues --- 0.23805 0.24623 0.25660 0.26580 0.26919 Eigenvalues --- 0.27558 0.28412 0.29004 0.29748 0.30384 Eigenvalues --- 0.30840 0.31404 0.31875 0.33285 0.33580 Eigenvalues --- 0.33895 0.34359 0.34381 0.34571 0.34913 Eigenvalues --- 0.35008 0.35363 0.35507 0.35538 0.35754 Eigenvalues --- 0.35943 0.36038 0.36251 0.36464 0.37241 Eigenvalues --- 0.37662 0.37743 0.38230 0.39319 0.40453 Eigenvalues --- 0.40972 0.41924 0.42285 0.42907 0.43397 Eigenvalues --- 0.44746 0.45314 0.46120 0.46879 0.47298 Eigenvalues --- 0.47471 0.47885 0.49450 0.49639 0.50536 Eigenvalues --- 0.51291 0.51850 0.53273 0.54658 0.57759 Eigenvalues --- 0.60616 0.66444 1.25742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 227 226 225 224 223 RFO step: Lambda=-8.33563264D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05944 0.03677 0.13397 0.49945 0.27036 Iteration 1 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07749 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09239 0.00000 0.00001 0.00000 0.00001 2.09240 A58 2.09504 0.00000 -0.00001 0.00000 -0.00001 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07113 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14381 0.00000 0.00001 0.00000 0.00001 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12911 0.00000 0.00001 0.00000 0.00001 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11025 0.00000 0.00000 0.00000 0.00001 -3.11024 D5 1.21051 0.00000 -0.00001 0.00000 -0.00001 1.21050 D6 -0.90691 0.00000 -0.00001 0.00000 -0.00001 -0.90692 D7 -3.00543 0.00000 -0.00001 0.00000 -0.00002 -3.00544 D8 0.00668 0.00000 0.00000 0.00000 -0.00001 0.00667 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00845 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07601 0.00000 0.00000 0.00000 0.00000 -3.07601 D13 0.06941 0.00000 0.00000 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2.03798 D51 -1.06740 0.00000 -0.00001 0.00000 -0.00001 -1.06741 D52 -2.13560 0.00000 -0.00002 0.00000 -0.00001 -2.13561 D53 1.04220 0.00000 -0.00001 0.00000 -0.00001 1.04219 D54 1.00220 0.00000 -0.00001 0.00000 -0.00001 1.00219 D55 3.10026 0.00000 -0.00001 0.00000 -0.00001 3.10025 D56 -1.08981 0.00000 -0.00001 0.00000 -0.00001 -1.08982 D57 -1.13641 0.00000 -0.00001 0.00000 -0.00001 -1.13642 D58 0.96164 0.00000 -0.00001 0.00000 -0.00001 0.96163 D59 3.05476 0.00000 -0.00001 0.00000 -0.00001 3.05475 D60 3.07977 0.00000 -0.00001 0.00000 -0.00001 3.07976 D61 -1.10536 0.00000 -0.00001 0.00000 -0.00001 -1.10537 D62 0.98776 0.00000 -0.00001 0.00000 -0.00001 0.98775 D63 2.36332 0.00000 0.00000 0.00000 0.00000 2.36332 D64 -0.79129 0.00000 0.00001 0.00000 0.00001 -0.79129 D65 -1.77244 0.00000 0.00000 0.00000 0.00000 -1.77244 D66 1.35614 0.00000 0.00001 0.00000 0.00001 1.35615 D67 0.30345 0.00000 0.00000 0.00000 0.00000 0.30345 D68 -2.85116 0.00000 0.00001 0.00000 0.00001 -2.85115 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10202 0.00000 0.00000 0.00000 -0.00001 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82944 0.00000 0.00000 -0.00001 -0.00001 2.82943 D74 -0.31143 0.00000 -0.00001 -0.00001 -0.00002 -0.31145 D75 -0.32529 0.00000 -0.00001 -0.00001 -0.00002 -0.32530 D76 2.81703 0.00000 -0.00001 -0.00001 -0.00002 2.81700 D77 3.12944 0.00000 -0.00001 0.00000 -0.00001 3.12944 D78 -0.03278 0.00000 -0.00001 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00001 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00001 0.00000 0.00001 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 -0.00001 0.01748 D89 3.14011 0.00000 -0.00001 0.00000 -0.00001 3.14011 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13953 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10458 0.00000 0.00001 0.00000 0.00001 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00185 0.00000 0.00001 0.00000 0.00001 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13864 0.00000 0.00001 0.00000 0.00001 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00001 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00134 0.00000 -0.00001 0.00000 -0.00001 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13966 0.00000 -0.00001 0.00000 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.156245D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988513 7.925143 6.666744 2 9 0 -2.032085 10.800174 2.837384 3 9 0 2.387625 9.510115 -0.021471 4 8 0 1.075911 8.398687 4.442605 5 7 0 1.120336 11.153811 5.092954 6 7 0 2.125798 10.890921 5.957509 7 7 0 2.739745 12.499682 4.489658 8 7 0 -0.505160 7.357807 6.483471 9 7 0 3.779322 4.284814 11.994637 10 6 0 3.068384 11.722537 5.555561 11 6 0 1.508219 12.107767 4.225965 12 6 0 -0.107251 10.392676 5.135213 13 6 0 -0.066057 9.168019 4.179965 14 6 0 -1.360500 8.308934 4.362931 15 6 0 -1.357686 7.090950 3.428093 16 6 0 -1.491118 7.853081 5.792521 17 6 0 -2.205370 7.240690 8.035369 18 6 0 -0.886391 7.012507 7.763406 19 6 0 2.993019 4.750036 11.280905 20 6 0 0.113071 6.438022 8.683200 21 6 0 -0.104044 6.415744 10.065684 22 6 0 0.834619 5.860863 10.920554 23 6 0 2.016613 5.324482 10.398243 24 6 0 2.249163 5.351260 9.019393 25 6 0 1.301632 5.904947 8.172559 26 6 0 0.048614 9.657476 2.738920 27 6 0 1.174545 9.344549 1.979861 28 6 0 1.292218 9.826356 0.686052 29 6 0 0.322370 10.622766 0.099414 30 6 0 -0.806473 10.941941 0.845705 31 6 0 -0.921981 10.458237 2.137363 32 1 0 4.026195 11.775178 6.052848 33 1 0 0.868664 12.478518 3.437754 34 1 0 0.945599 7.984818 5.312579 35 1 0 -2.220458 8.939516 4.125047 36 1 0 -2.753223 7.027894 8.941038 37 1 0 -1.004651 6.851758 10.484425 38 1 0 0.662265 5.848836 11.990677 39 1 0 3.167288 4.937668 8.618031 40 1 0 1.476148 5.923264 7.103269 41 1 0 1.956068 8.733242 2.410508 42 1 0 0.450898 10.982982 -0.913993 43 1 0 -1.596982 11.561124 0.438687 44 1 0 -0.943540 11.046103 4.882737 45 1 0 -0.223650 10.055655 6.165877 46 1 0 -0.469856 6.482161 3.610069 47 1 0 -2.246598 6.478278 3.596300 48 1 0 -1.352101 7.411020 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883089 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657315 4.243055 4.783706 0.000000 5 N 5.457449 3.892353 5.519520 2.831190 0.000000 6 N 5.954413 5.199174 6.141936 3.099746 1.351858 7 N 7.647160 5.328105 5.423263 4.425915 2.190393 8 N 2.553919 5.241692 7.437399 2.783586 4.357226 9 N 9.351044 12.652179 13.176776 9.014741 10.093887 10 C 7.234703 5.852694 6.038339 4.031947 2.081428 11 C 6.608506 4.021406 5.055874 3.740468 1.346163 12 C 4.090963 3.025071 5.796094 2.419829 1.445020 13 C 4.033554 2.886472 4.877463 1.401765 2.486856 14 C 2.846977 2.997431 5.891880 2.439365 3.844581 15 C 3.720798 3.816031 5.637305 2.943095 5.041746 16 C 1.735411 4.208424 7.182820 2.951203 4.266603 17 C 1.718988 6.302301 9.547699 5.001571 5.918669 18 C 2.540568 6.318601 8.806902 4.098761 5.320589 19 C 8.194541 11.539016 12.278785 7.984378 9.099781 20 C 3.987160 7.602870 9.506979 4.770107 6.011915 21 C 4.706510 8.671152 10.841321 6.078106 6.976850 22 C 6.080500 9.897091 11.638590 6.961508 7.877680 23 C 6.763047 10.175546 11.235106 6.767959 7.932873 24 C 6.292303 9.286387 9.952511 5.622305 7.096533 25 C 4.975340 7.971261 9.017691 4.492465 6.088301 26 C 5.258605 2.375871 3.621111 2.354238 2.988158 27 C 6.427492 3.624454 2.346125 2.639980 3.601072 28 C 7.596575 4.077689 1.341832 4.024515 4.605699 29 C 7.833833 3.615441 2.349018 4.937374 5.084703 30 C 6.909911 2.342864 3.606159 4.790532 4.668684 31 C 5.585912 1.356201 4.063618 3.680688 3.659290 32 H 8.025320 6.927669 6.686760 4.764215 3.122740 33 H 6.785088 3.404648 4.804674 4.206864 2.134918 34 H 4.161077 4.787423 5.732195 0.972175 3.181397 35 H 2.842373 2.270597 6.225241 3.355501 4.123209 36 H 2.456182 7.211430 10.626209 6.064425 6.843640 37 H 4.434247 8.667343 11.355538 6.574596 7.217423 38 H 6.781112 10.749792 12.675706 7.977859 8.713849 39 H 7.115223 9.737470 9.805923 5.812631 7.433479 40 H 4.912359 7.368156 8.028586 3.656096 5.614854 41 H 6.573998 4.512183 2.589265 2.239648 3.708520 42 H 8.868343 4.502383 2.591687 5.980164 6.046548 43 H 7.344754 2.553842 4.505050 5.759924 5.404806 44 H 4.135818 2.329996 6.124310 3.358677 2.077349 45 H 3.526247 3.860519 6.737926 2.721042 2.040443 46 H 4.215340 4.656483 5.524653 2.599151 5.152861 47 H 3.474404 4.393263 6.614857 3.929793 5.952885 48 H 4.613707 3.486335 4.916990 3.333115 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436380 6.398717 0.000000 9 N 9.100643 11.175397 7.627124 0.000000 10 C 1.319702 1.359452 5.716826 9.863409 0.000000 11 C 2.204624 1.319010 5.631354 11.256499 2.085748 12 C 2.431240 3.600223 3.344632 9.973120 3.468412 13 C 3.306401 4.366740 2.962400 9.985075 4.271130 14 C 4.622078 5.864336 2.476477 10.042621 5.717522 15 C 5.742159 6.868060 3.183292 10.375400 6.750394 16 C 4.726285 6.417831 1.301853 8.886861 5.984805 17 C 6.033300 8.042589 2.304955 7.760770 7.351794 18 C 5.232269 7.346794 1.379421 6.863855 6.534463 19 C 8.173193 10.307386 6.484836 1.159361 9.022251 20 C 5.595424 7.824893 2.463133 5.389185 6.814844 21 C 6.471206 8.728890 3.725672 4.831383 7.652944 22 C 7.183344 9.437153 4.870683 3.508399 8.254215 23 C 7.121607 9.322972 5.081259 2.595482 8.092768 24 C 6.330734 8.476976 4.247756 3.511519 7.298111 25 C 5.517756 7.689114 2.868505 4.834466 6.619248 26 C 4.024351 4.287821 4.429086 11.333666 4.617029 27 C 4.372394 4.324789 5.201063 11.518747 4.693302 28 C 5.442096 4.869232 6.552432 12.836606 5.519274 29 C 6.135270 5.351706 7.218098 13.914614 6.206419 30 C 5.893331 5.317952 6.687391 13.771185 6.148706 31 C 4.906087 4.807185 5.354910 12.545089 5.404216 32 H 2.098215 2.150215 6.342852 9.564066 1.080494 33 H 3.232649 2.146600 6.114365 12.199547 3.145693 34 H 3.202224 4.927491 1.966934 8.146773 4.305322 35 H 5.104492 6.116481 3.317561 10.935906 6.145195 36 H 6.901397 8.940244 3.346979 7.715122 8.209277 37 H 6.826970 9.047474 4.063645 5.635276 8.037897 38 H 7.997729 10.237918 5.828310 3.487439 9.038832 39 H 6.603354 8.626141 4.888793 3.493175 7.444658 40 H 5.139302 7.188666 2.523420 5.649302 6.209845 41 H 4.155190 4.372996 4.953634 10.722327 4.479341 42 H 7.073281 6.061241 8.293274 14.919000 7.018070 43 H 6.690715 6.008199 7.443074 14.676147 6.926334 44 H 3.255773 3.979195 4.044509 10.890343 4.123807 45 H 2.502198 4.191025 2.731025 9.126929 3.740116 46 H 5.628948 6.876466 3.004071 9.653229 6.615559 47 H 6.645643 7.868864 3.484527 10.566695 7.719455 48 H 6.080898 6.860946 4.186638 11.334638 6.941924 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553699 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832535 3.921638 2.558873 1.535388 0.000000 16 C 5.436219 2.965920 2.521943 1.506184 2.487804 17 C 7.210461 4.769489 4.812005 3.916855 4.687002 18 C 6.649009 4.352011 4.261482 3.669977 4.361561 19 C 10.301118 8.900595 8.905047 8.915001 9.277671 20 C 7.345706 5.317523 5.269165 4.933199 5.495962 21 C 8.312692 6.334473 6.497549 6.138749 6.788604 22 C 9.181235 7.409090 7.562013 7.335804 7.902929 23 C 9.185230 7.609000 7.601136 7.532386 7.942877 24 C 8.317232 6.786415 6.583917 6.592431 6.877392 25 C 7.354812 5.599119 5.334699 5.232529 5.566735 26 C 3.216470 2.511381 1.526214 2.538026 3.006608 27 C 3.576548 3.563400 2.531939 3.630148 3.686229 28 C 4.216927 4.698326 3.806015 4.781100 4.692891 29 C 4.543115 5.059327 4.349490 5.134535 5.135797 30 C 4.259472 4.380694 3.848675 4.428380 4.669335 31 C 3.604037 3.107280 2.563102 3.124893 3.632416 32 H 3.128629 4.454070 5.201105 6.624737 7.603782 33 H 1.080631 2.860859 3.519089 4.817733 5.829461 34 H 4.300696 2.633958 1.925156 2.514950 3.107316 35 H 4.893979 2.756402 2.167180 1.092588 2.155763 36 H 8.136149 5.727760 5.871015 4.953767 5.687184 37 H 8.550349 6.477461 6.781758 6.302593 7.069206 38 H 10.009027 8.260510 8.517902 8.265965 8.884869 39 H 8.570477 7.253257 6.931581 7.069099 7.214393 40 H 6.821143 5.133814 4.631688 4.609495 4.785502 41 H 3.857963 3.799346 2.721948 3.871901 3.835827 42 H 5.366771 6.103514 5.432287 6.186890 6.105128 43 H 4.927937 5.063786 4.697642 5.102191 5.382960 44 H 2.751291 1.090912 2.188850 2.817117 4.234471 45 H 3.312672 1.090596 2.180958 2.755734 4.191774 46 H 5.994961 4.213036 2.775188 2.167290 1.091779 47 H 6.796049 4.718853 3.511428 2.173522 1.092623 48 H 5.799539 4.243881 2.822654 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036163 2.503733 3.720638 1.399606 22 C 5.972831 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268399 1.436123 2.793710 24 C 5.537284 4.937724 3.764166 2.455449 2.420117 25 C 4.154426 3.755275 2.486270 3.722422 1.399143 26 C 3.866664 6.242890 5.754612 10.281926 6.760437 27 C 4.885347 7.247015 6.567745 10.532133 7.383048 28 C 6.141400 8.539979 7.921680 11.870664 8.765020 29 C 6.585694 8.989287 8.557561 12.909185 9.551821 30 C 5.872034 8.206548 7.956219 12.714921 9.086098 31 C 4.524482 6.840042 6.597476 11.468006 7.751223 32 H 6.774315 7.957661 7.052839 8.817747 7.121554 33 H 5.701593 7.617256 7.188098 11.214158 8.035746 34 H 2.487023 4.230356 3.210627 7.090604 3.800891 35 H 2.119610 4.263432 4.327904 9.794814 5.699086 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822164 2.755154 2.728328 4.586172 2.159835 38 H 6.860845 5.079867 4.649977 2.672742 3.404138 39 H 6.179311 5.874424 4.633320 2.675159 3.403462 40 H 3.774510 4.019702 2.683994 4.596739 2.149219 41 H 4.908746 7.154323 6.300319 9.778811 6.929022 42 H 7.651472 10.057414 9.635884 13.929376 10.624354 43 H 6.513396 8.760472 8.651379 13.601938 9.856087 44 H 3.364957 5.100242 4.956956 9.801710 6.065835 45 H 2.568501 3.917428 3.500297 8.041149 4.420132 46 H 2.772272 4.813591 4.207728 8.592642 5.106703 47 H 2.698930 4.504254 4.415918 9.460103 5.607692 48 H 3.440136 5.718216 5.414472 10.252827 6.540387 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013339 9.053795 9.017377 7.926554 6.721307 27 C 8.694437 9.601438 9.366919 8.164324 7.084951 28 C 10.077664 10.985425 10.729318 9.507197 8.451350 29 C 10.826237 11.833646 11.705048 10.538849 9.401726 30 C 10.295041 11.402329 11.435761 10.363484 9.137735 31 C 8.936949 10.068065 10.160360 9.137818 7.880387 32 H 7.866718 8.298183 8.033203 7.295544 6.809995 33 H 9.035090 9.989335 10.047210 9.157417 8.112809 34 H 5.114269 5.997740 5.838530 4.730262 3.554168 35 H 6.792628 8.061669 8.388934 7.537089 6.164096 36 H 2.942398 4.260640 5.270332 5.276468 4.277080 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259333 9.051469 8.684884 7.429742 6.452036 42 H 11.904660 12.901156 12.745068 11.559507 10.443927 43 H 11.017389 12.176830 12.294166 11.268707 10.010348 44 H 7.000565 8.154986 8.480581 7.728940 6.503477 45 H 5.335893 6.428310 6.731694 6.032305 4.856093 46 H 6.466313 7.451903 7.321342 6.158960 4.928252 47 H 6.815231 7.969930 8.110033 7.133861 5.819002 48 H 7.846049 8.947733 8.940589 7.825830 6.543774 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593562 5.534355 6.330484 7.105614 7.152852 33 H 3.019790 3.469982 3.845156 3.858337 3.447589 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754179 4.036325 4.995204 5.050250 4.094282 36 H 7.295976 8.321794 9.609463 10.027796 9.200218 37 H 8.305075 9.126364 10.494377 11.127890 10.472526 38 H 10.023838 10.615973 12.000502 12.818271 12.341285 39 H 8.158839 8.213216 9.504285 10.629239 10.594862 40 H 5.918592 6.168101 7.513230 8.512961 8.339939 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975961 4.909029 4.966077 4.040701 45 H 3.460738 4.470274 5.690247 6.117330 5.424888 46 H 3.333217 3.681698 4.778956 5.486067 5.257818 47 H 4.013776 4.746853 5.674716 6.000383 5.437281 48 H 2.671089 3.207116 3.963385 4.282209 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445913 0.000000 33 H 2.996492 4.159736 0.000000 34 H 4.437078 4.940131 4.869726 0.000000 35 H 2.818412 7.125873 4.747587 3.513630 0.000000 36 H 7.836498 8.765778 8.550644 5.269032 5.208830 37 H 9.093238 8.317953 9.210066 5.642277 6.802838 38 H 10.992917 9.038549 10.823483 7.017100 8.929195 39 H 9.444462 7.353191 9.433099 5.014682 8.076477 40 H 7.139834 6.469236 7.535011 2.781736 5.624276 41 H 3.366510 5.177397 4.032961 3.162784 4.519465 42 H 3.386875 7.870653 4.620482 6.928485 6.058367 43 H 2.134827 7.948883 3.989414 6.558163 4.566268 44 H 2.807691 5.157419 2.724679 3.622855 2.577271 45 H 4.108365 4.585926 3.808683 2.526584 3.065614 46 H 4.264090 7.361907 6.146351 2.675824 3.060784 47 H 4.441080 8.569697 6.762609 3.924971 2.517529 48 H 3.087270 7.838003 5.632253 3.766533 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338926 0.000000 38 H 4.728217 2.460336 0.000000 39 H 6.286957 4.955021 4.298850 0.000000 40 H 4.741855 4.295193 4.955271 2.475046 0.000000 41 H 8.230034 8.803066 10.088279 7.376094 5.490747 42 H 11.091922 12.211042 13.890091 11.609653 9.535636 43 H 9.704486 11.110618 13.083689 11.552926 9.254526 44 H 5.990890 6.998226 8.950587 8.256167 6.085157 45 H 4.823650 5.433671 7.239508 6.610999 4.565597 46 H 5.825017 6.905025 8.480412 6.379181 4.037542 47 H 5.396755 7.009150 8.906360 7.543303 5.144483 48 H 6.716255 8.127398 9.939383 8.087566 5.699681 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962426 4.521263 0.000000 45 H 4.539024 7.172133 6.078913 1.773605 0.000000 46 H 3.520145 6.447659 6.092942 4.761683 4.400299 47 H 4.914608 6.921820 6.018958 4.921170 4.846924 48 H 3.562720 5.185051 4.589832 4.430094 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988480505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563981097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000028 0.000004 -0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1333 709. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 2939 2743. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000003 0.000000234 0.000000047 2 9 0.000000198 0.000000933 0.000000659 3 9 -0.000000122 0.000000900 0.000000058 4 8 -0.000000075 0.000000199 -0.000000092 5 7 0.000000358 -0.000000026 0.000000567 6 7 0.000000381 -0.000000355 0.000000546 7 7 0.000000432 -0.000000222 0.000000745 8 7 -0.000000164 -0.000000162 -0.000000249 9 7 -0.000000170 -0.000001732 -0.000001165 10 6 0.000000280 -0.000000253 0.000000436 11 6 0.000000595 0.000000091 0.000000528 12 6 0.000000187 0.000000026 0.000000441 13 6 0.000000027 0.000000493 0.000000195 14 6 -0.000000153 0.000000575 0.000000066 15 6 -0.000000283 0.000000647 -0.000000241 16 6 -0.000000029 0.000000238 -0.000000040 17 6 0.000000078 -0.000000299 -0.000000177 18 6 -0.000000155 -0.000000349 -0.000000062 19 6 0.000000055 -0.000001919 -0.000000529 20 6 -0.000000186 -0.000000689 -0.000000403 21 6 -0.000000133 -0.000001021 -0.000000527 22 6 -0.000000298 -0.000001126 -0.000000471 23 6 -0.000000132 -0.000001251 -0.000001009 24 6 -0.000000137 -0.000000925 -0.000001095 25 6 -0.000000200 -0.000000607 -0.000000635 26 6 0.000000002 0.000000643 0.000000252 27 6 -0.000000156 0.000000620 0.000000099 28 6 -0.000000121 0.000000751 0.000000337 29 6 -0.000000081 0.000001198 0.000000415 30 6 0.000000006 0.000001172 0.000000581 31 6 0.000000074 0.000000713 0.000000539 32 1 0.000000412 -0.000000620 0.000000495 33 1 0.000000419 0.000000315 0.000000800 34 1 -0.000000006 -0.000000130 -0.000000102 35 1 -0.000000001 0.000000604 0.000000236 36 1 0.000000059 -0.000000323 -0.000000185 37 1 0.000000066 -0.000000940 -0.000000306 38 1 0.000000013 -0.000001518 -0.000000548 39 1 -0.000000233 -0.000001019 -0.000000913 40 1 -0.000000227 -0.000000430 -0.000000637 41 1 -0.000000131 0.000000433 -0.000000069 42 1 -0.000000028 0.000001394 0.000000499 43 1 0.000000142 0.000001395 0.000000781 44 1 0.000000312 0.000000285 0.000000616 45 1 0.000000252 -0.000000025 0.000000327 46 1 -0.000000382 0.000000493 -0.000000384 47 1 -0.000000410 0.000000710 -0.000000294 48 1 -0.000000336 0.000000881 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000470 RMS 0.000000120 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= -4.96D-11 DEPred=-1.16D-10 R= 4.29D-01 Trust test= 4.29D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00001 0.00025 0.00224 0.00313 Eigenvalues --- 0.00503 0.00605 0.00841 0.00961 0.01290 Eigenvalues --- 0.01429 0.01511 0.01538 0.01658 0.01825 Eigenvalues --- 0.01887 0.01926 0.01992 0.02042 0.02067 Eigenvalues --- 0.02111 0.02133 0.02246 0.02255 0.02323 Eigenvalues --- 0.02360 0.02599 0.02624 0.02795 0.02973 Eigenvalues --- 0.03167 0.03371 0.03428 0.03975 0.04155 Eigenvalues --- 0.04453 0.04553 0.04769 0.05026 0.05129 Eigenvalues --- 0.05398 0.05518 0.05661 0.05874 0.06581 Eigenvalues --- 0.07015 0.07884 0.07982 0.08459 0.09360 Eigenvalues --- 0.10267 0.11220 0.11956 0.12264 0.13171 Eigenvalues --- 0.13743 0.14425 0.14555 0.14868 0.15028 Eigenvalues --- 0.15347 0.15496 0.15605 0.15804 0.16104 Eigenvalues --- 0.16291 0.16701 0.17640 0.17882 0.18480 Eigenvalues --- 0.20028 0.20174 0.20411 0.20715 0.21252 Eigenvalues --- 0.21967 0.22277 0.22531 0.22914 0.23643 Eigenvalues --- 0.24095 0.24239 0.24480 0.25340 0.25717 Eigenvalues --- 0.26629 0.27486 0.28323 0.29734 0.29988 Eigenvalues --- 0.30760 0.31570 0.32338 0.32587 0.32836 Eigenvalues --- 0.33489 0.33833 0.34131 0.34507 0.34683 Eigenvalues --- 0.34821 0.34938 0.35199 0.35358 0.35462 Eigenvalues --- 0.35542 0.35840 0.35928 0.36145 0.36449 Eigenvalues --- 0.36654 0.36889 0.37290 0.37950 0.39324 Eigenvalues --- 0.40505 0.40871 0.42109 0.42734 0.44057 Eigenvalues --- 0.45109 0.45403 0.46046 0.46669 0.47071 Eigenvalues --- 0.47531 0.47733 0.48371 0.49369 0.49871 Eigenvalues --- 0.50658 0.51693 0.54561 0.55361 0.57741 Eigenvalues --- 0.60473 0.67741 1.24884 Eigenvalue 1 is 6.47D-12 Eigenvector: D16 D15 D13 D14 D91 1 0.29292 0.28902 0.26283 0.22211 0.19840 D36 D33 D38 D35 D37 1 -0.19706 -0.19623 -0.19030 -0.18946 -0.16634 Eigenvalue 2 is 5.25D-06 Eigenvector: D61 D55 D62 D60 A85 1 -0.24327 -0.23335 -0.23087 -0.22949 -0.22762 D58 D56 D54 D59 D57 1 -0.22118 -0.22095 -0.21958 -0.20878 -0.20741 En-DIIS/RFO-DIIS IScMMF= 0 using points: 228 227 226 225 224 RFO step: Lambda=-1.06967567D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.28827 0.08071 0.01848 0.28327 0.32927 Iteration 1 RMS(Cart)= 0.00013495 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 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84628 0.00000 0.00000 -0.00001 -0.00001 2.84626 R25 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64400 0.00000 0.00000 0.00001 0.00001 2.64401 R35 2.61833 0.00000 0.00000 0.00001 0.00001 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 -0.00001 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 -0.00001 -0.00001 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 -0.00002 -0.00002 2.63556 R45 2.61843 0.00000 0.00000 -0.00001 -0.00001 2.61842 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00001 0.00001 2.61783 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 -0.00002 -0.00002 2.10680 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26126 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00001 0.00001 2.12195 A11 2.14994 0.00000 0.00000 -0.00001 -0.00001 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 0.00000 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 0.00003 0.00003 1.90605 A17 1.85572 0.00000 0.00000 -0.00002 -0.00002 1.85569 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00001 0.00001 1.91668 A25 1.90681 0.00000 0.00000 -0.00001 -0.00001 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 -0.00001 -0.00001 1.94218 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00001 0.00001 1.88482 A30 1.91556 0.00000 0.00000 0.00002 0.00002 1.91558 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 -0.00002 -0.00002 1.88921 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00001 0.00001 1.92794 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 -0.00001 -0.00001 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 -0.00001 -0.00001 2.14170 A41 2.15702 0.00000 0.00000 0.00001 0.00001 2.15703 A42 1.92615 0.00000 0.00000 0.00001 0.00001 1.92616 A43 2.11201 0.00000 0.00000 -0.00001 -0.00001 2.11200 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 -0.00001 -0.00001 1.99302 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00001 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00001 0.00001 2.09036 A50 2.07855 0.00000 0.00000 -0.00001 -0.00001 2.07854 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00001 0.00001 2.09871 A53 2.07748 0.00000 0.00000 -0.00001 -0.00001 2.07747 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00001 0.00001 2.10114 A56 2.09278 0.00000 0.00000 -0.00001 -0.00001 2.09278 A57 2.09240 0.00000 0.00000 -0.00002 -0.00003 2.09237 A58 2.09503 0.00000 0.00000 0.00002 0.00002 2.09506 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 0.00001 0.00001 2.10036 A63 2.10586 0.00000 0.00000 0.00001 0.00001 2.10587 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 -0.00001 -0.00001 2.09382 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 -0.00001 2.14015 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A73 2.07571 0.00000 0.00000 -0.00001 -0.00001 2.07570 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 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0.00000 0.00000 0.00001 0.00001 3.13870 D87 -3.11393 0.00000 0.00000 0.00002 0.00002 -3.11391 D88 0.01748 0.00000 0.00000 0.00004 0.00004 0.01752 D89 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00002 0.00002 0.00203 D91 0.00865 0.00000 0.00000 -0.00003 -0.00003 0.00862 D92 -3.12944 0.00000 0.00000 -0.00001 -0.00001 -3.12945 D93 3.13954 0.00000 0.00000 0.00001 0.00002 3.13956 D94 0.00019 0.00000 0.00000 0.00002 0.00002 0.00021 D95 -0.00556 0.00000 0.00000 -0.00001 -0.00001 -0.00557 D96 3.13828 0.00000 0.00000 0.00000 -0.00001 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00001 0.00001 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13918 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 -0.00004 -0.00004 -3.10667 D102 0.02493 0.00000 0.00000 -0.00003 -0.00003 0.02489 D103 0.00069 0.00000 0.00000 -0.00003 -0.00003 0.00066 D104 3.13225 0.00000 0.00000 -0.00002 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-0.00869 0.00000 0.00000 -0.00001 -0.00001 -0.00870 D124 -3.13968 0.00000 0.00000 -0.00002 -0.00002 -3.13969 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000763 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-5.975690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988579 7.924984 6.666654 2 9 0 -2.032030 10.800281 2.837510 3 9 0 2.387540 9.510113 -0.021509 4 8 0 1.075868 8.398587 4.442567 5 7 0 1.120377 11.153701 5.093015 6 7 0 2.125807 10.890804 5.957598 7 7 0 2.739863 12.499468 4.489686 8 7 0 -0.505203 7.357742 6.483412 9 7 0 3.779424 4.285218 11.994746 10 6 0 3.068443 11.722355 5.555632 11 6 0 1.508326 12.107588 4.225982 12 6 0 -0.107226 10.392586 5.135277 13 6 0 -0.066077 9.167967 4.179971 14 6 0 -1.360541 8.308912 4.362891 15 6 0 -1.357762 7.091001 3.427954 16 6 0 -1.491166 7.852981 5.792449 17 6 0 -2.205430 7.240534 8.035275 18 6 0 -0.886439 7.012403 7.763338 19 6 0 2.993095 4.750349 11.280982 20 6 0 0.113045 6.437995 8.683153 21 6 0 -0.104062 6.415789 10.065642 22 6 0 0.834642 5.861021 10.920547 23 6 0 2.016663 5.324663 10.398258 24 6 0 2.249205 5.351371 9.019403 25 6 0 1.301640 5.904953 8.172544 26 6 0 0.048605 9.657494 2.738949 27 6 0 1.174515 9.344555 1.979861 28 6 0 1.292175 9.826389 0.686065 29 6 0 0.322338 10.622856 0.099469 30 6 0 -0.806465 10.942065 0.845803 31 6 0 -0.921960 10.458321 2.137449 32 1 0 4.026239 11.774989 6.052941 33 1 0 0.868813 12.478324 3.437731 34 1 0 0.945590 7.984755 5.312562 35 1 0 -2.220483 8.939528 4.125064 36 1 0 -2.753294 7.027717 8.940932 37 1 0 -1.004673 6.851801 10.484375 38 1 0 0.662299 5.849042 11.990673 39 1 0 3.167350 4.937803 8.618067 40 1 0 1.476156 5.923206 7.103256 41 1 0 1.956028 8.733214 2.410478 42 1 0 0.450854 10.983093 -0.913933 43 1 0 -1.596965 11.561287 0.438823 44 1 0 -0.943531 11.046021 4.882878 45 1 0 -0.223573 10.055523 6.165934 46 1 0 -0.469926 6.482196 3.609848 47 1 0 -2.246666 6.478312 3.596134 48 1 0 -1.352213 7.411152 2.383624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883100 0.000000 3 F 8.726215 5.419513 0.000000 4 O 4.657317 4.243038 4.783717 0.000000 5 N 5.457516 3.892284 5.519551 2.831204 0.000000 6 N 5.954477 5.199111 6.142030 3.099812 1.351854 7 N 7.647231 5.328028 5.423215 4.425869 2.190394 8 N 2.553918 5.241649 7.437383 2.783558 4.357181 9 N 9.351060 12.652036 13.176770 9.014679 10.093587 10 C 7.234771 5.852626 6.038390 4.031960 2.081428 11 C 6.608572 4.021322 5.055796 3.740403 1.346162 12 C 4.091011 3.025032 5.796125 2.419833 1.445023 13 C 4.033562 2.886455 4.877472 1.401764 2.486857 14 C 2.846970 2.997433 5.891855 2.439360 3.844588 15 C 3.720789 3.816021 5.637215 2.943090 5.041739 16 C 1.735415 4.208417 7.182796 2.951192 4.266628 17 C 1.718987 6.302271 9.547677 5.001555 5.918679 18 C 2.540574 6.318559 8.806892 4.098741 5.320553 19 C 8.194556 11.538881 12.278776 7.984317 9.099501 20 C 3.987164 7.602791 9.506965 4.770065 6.011796 21 C 4.706509 8.671028 10.841289 6.078050 6.976681 22 C 6.080507 9.896948 11.638554 6.961440 7.877451 23 C 6.763060 10.175422 11.235083 6.767892 7.932630 24 C 6.292320 9.286301 9.952505 5.622248 7.096324 25 C 4.975360 7.971210 9.017698 4.492429 6.088162 26 C 5.258607 2.375861 3.621114 2.354237 2.988135 27 C 6.427485 3.624448 2.346129 2.639983 3.601064 28 C 7.596555 4.077686 1.341833 4.024514 4.605700 29 C 7.833812 3.615439 2.349019 4.937376 5.084699 30 C 6.909899 2.342863 3.606160 4.790529 4.668652 31 C 5.585912 1.356200 4.063618 3.680678 3.659243 32 H 8.025389 6.927603 6.686848 4.764250 3.122738 33 H 6.785155 3.404554 4.804493 4.206759 2.134917 34 H 4.161109 4.787409 5.732212 0.972173 3.181347 35 H 2.842350 2.270619 6.225232 3.355497 4.123207 36 H 2.456173 7.211395 10.626186 6.064409 6.843649 37 H 4.434253 8.667208 11.355498 6.574545 7.217267 38 H 6.781122 10.749631 12.675663 7.977790 8.713606 39 H 7.115246 9.737404 9.805937 5.812583 7.433269 40 H 4.912393 7.368163 8.028624 3.656092 5.614778 41 H 6.573995 4.512175 2.589273 2.239652 3.708513 42 H 8.868317 4.502384 2.591687 5.980168 6.046552 43 H 7.344738 2.553842 4.505052 5.759919 5.404773 44 H 4.135814 2.329968 6.124383 3.358683 2.077370 45 H 3.526355 3.860516 6.737940 2.721025 2.040429 46 H 4.215366 4.656450 5.524505 2.599126 5.152844 47 H 3.474390 4.393290 6.614758 3.929776 5.952889 48 H 4.613683 3.486310 4.916915 3.333145 5.240341 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436353 6.398652 0.000000 9 N 9.100296 11.174995 7.627138 0.000000 10 C 1.319703 1.359452 5.716780 9.862996 0.000000 11 C 2.204618 1.319012 5.631282 11.256156 2.085747 12 C 2.431228 3.600230 3.344568 9.972879 3.468409 13 C 3.306430 4.366705 2.962363 9.984980 4.271130 14 C 4.622108 5.864311 2.476477 10.042637 5.717528 15 C 5.742200 6.867992 3.183368 10.375597 6.750389 16 C 4.726324 6.417837 1.301851 8.886875 5.984828 17 C 6.033309 8.042605 2.304948 7.760785 7.351808 18 C 5.232238 7.346750 1.379424 6.863864 6.534424 19 C 8.172869 10.307019 6.484848 1.159362 9.021871 20 C 5.595299 7.824755 2.463133 5.389196 6.814706 21 C 6.471020 8.728707 3.725662 4.831380 7.652752 22 C 7.183083 9.436885 4.870679 3.508390 8.253932 23 C 7.121327 9.322664 5.081263 2.595486 8.092448 24 C 6.330498 8.476695 4.247768 3.511541 7.297828 25 C 5.517603 7.688924 2.868526 4.834478 6.619062 26 C 4.024366 4.287745 4.429060 11.333585 4.617009 27 C 4.372440 4.324698 5.201044 11.518697 4.693297 28 C 5.442148 4.869156 6.552406 12.836559 5.519284 29 C 6.135305 5.351645 7.218070 13.914551 6.206425 30 C 5.893326 5.317878 6.687359 13.771090 6.148679 31 C 4.906064 4.807104 5.354874 12.544980 5.404172 32 H 2.098217 2.150208 6.342819 9.563611 1.080490 33 H 3.232643 2.146598 6.114283 12.199227 3.145690 34 H 3.202203 4.927389 1.966936 8.146704 4.305257 35 H 5.104498 6.116466 3.317536 10.935876 6.145193 36 H 6.901402 8.940269 3.346974 7.715146 8.209294 37 H 6.826797 9.047319 4.063637 5.635260 8.037728 38 H 7.997451 10.237638 5.828306 3.487410 9.038533 39 H 6.603115 8.625836 4.888814 3.493203 7.444355 40 H 5.139223 7.188527 2.523467 5.649311 6.209722 41 H 4.155247 4.372890 4.953623 10.722297 4.479333 42 H 7.073325 6.061193 8.293247 14.918945 7.018088 43 H 6.690699 6.008140 7.443037 14.676038 6.926306 44 H 3.255756 3.979258 4.044409 10.890061 4.123828 45 H 2.502136 4.191017 2.730958 9.126635 3.740076 46 H 5.628995 6.876366 3.004196 9.653507 6.615541 47 H 6.645684 7.868813 3.484604 10.566934 7.719456 48 H 6.080945 6.860870 4.186711 11.334850 6.941924 11 12 13 14 15 11 C 0.000000 12 C 2.525482 0.000000 13 C 3.335001 1.553704 0.000000 14 C 4.762256 2.551290 1.564312 0.000000 15 C 5.832449 3.921640 2.558861 1.535389 0.000000 16 C 5.436217 2.965933 2.521935 1.506178 2.487820 17 C 7.210472 4.769473 4.811985 3.916845 4.687036 18 C 6.648962 4.351955 4.261452 3.669980 4.361637 19 C 10.300802 8.900366 8.904956 8.915015 9.277858 20 C 7.345575 5.317399 5.269107 4.933199 5.496071 21 C 8.312521 6.334305 6.497465 6.138731 6.788709 22 C 9.180994 7.408882 7.561915 7.335792 7.903064 23 C 9.184959 7.608792 7.601045 7.532390 7.943036 24 C 8.316986 6.786240 6.583847 6.592451 6.877559 25 C 7.354642 5.598995 5.334656 5.232560 5.566890 26 C 3.216366 2.511381 1.526215 2.538022 3.006574 27 C 3.576428 3.563409 2.531943 3.630137 3.686178 28 C 4.216823 4.698339 3.806014 4.781076 4.692811 29 C 4.543028 5.059339 4.349490 5.134509 5.135713 30 C 4.259379 4.380690 3.848671 4.428363 4.669275 31 C 3.603934 3.107264 2.563092 3.124885 3.632378 32 H 3.128623 4.454063 5.201118 6.624754 7.603800 33 H 1.080630 2.860877 3.519006 4.817669 5.829321 34 H 4.300590 2.633914 1.925155 2.514993 3.107406 35 H 4.893957 2.756404 2.167179 1.092584 2.155760 36 H 8.136170 5.727742 5.870993 4.953754 5.687217 37 H 8.550202 6.477300 6.781674 6.302569 7.069297 38 H 10.008776 8.260292 8.517797 8.265948 8.885002 39 H 8.570215 7.253092 6.931525 7.069137 7.214580 40 H 6.821021 5.133752 4.631691 4.609560 4.785675 41 H 3.857834 3.799351 2.721952 3.871896 3.835796 42 H 5.366699 6.103532 5.432288 6.186863 6.105036 43 H 4.927864 5.063780 4.697636 5.102171 5.382897 44 H 2.751371 1.090911 2.188856 2.817100 4.234451 45 H 3.312682 1.090596 2.180965 2.755778 4.191814 46 H 5.994842 4.213031 2.775157 2.167292 1.091779 47 H 6.795986 4.718867 3.511421 2.173529 1.092621 48 H 5.799438 4.243883 2.822660 2.173371 1.092316 16 17 18 19 20 16 C 0.000000 17 C 2.432186 0.000000 18 C 2.226358 1.365918 0.000000 19 C 7.736854 6.615156 5.704514 0.000000 20 C 3.596088 2.537546 1.474778 4.229840 0.000000 21 C 4.716965 3.036172 2.503730 3.720634 1.399609 22 C 5.972828 4.412470 3.775681 2.454062 2.420647 23 C 6.317494 5.203875 4.268403 1.436125 2.793717 24 C 5.537297 4.937734 3.764172 2.455471 2.420123 25 C 4.154448 3.755284 2.486279 3.722433 1.399147 26 C 3.866656 6.242871 5.754590 10.281849 6.760391 27 C 4.885333 7.246997 6.567730 10.532085 7.383017 28 C 6.141375 8.539951 7.921658 11.870617 8.764986 29 C 6.585669 8.989256 8.557535 12.909125 9.551780 30 C 5.872015 8.206517 7.956188 12.714831 9.086044 31 C 4.524469 6.840014 6.597442 11.467902 7.751161 32 H 6.774346 7.957677 7.052807 8.817333 7.121420 33 H 5.701578 7.617271 7.188051 11.213864 8.035621 34 H 2.487054 4.230361 3.210623 7.090535 3.800853 35 H 2.119590 4.263397 4.327878 9.794783 5.699052 36 H 3.490984 1.079658 2.207286 6.609328 2.937707 37 H 4.822157 2.755181 2.728335 4.586156 2.159845 38 H 6.860843 5.079891 4.649984 2.672714 3.404150 39 H 6.179333 5.874435 4.633328 2.675186 3.403468 40 H 3.774553 4.019713 2.684011 4.596747 2.149222 41 H 4.908736 7.154311 6.300311 9.778781 6.929002 42 H 7.651445 10.057381 9.635859 13.929322 10.624316 43 H 6.513374 8.760434 8.651342 13.601835 9.856025 44 H 3.364926 5.100169 4.956852 9.801440 6.065669 45 H 2.568555 3.917442 3.500239 8.040867 4.419979 46 H 2.772315 4.813673 4.207859 8.592909 5.106880 47 H 2.698943 4.504293 4.416000 9.460329 5.607817 48 H 3.440147 5.718238 5.414543 10.253026 6.540495 21 22 23 24 25 21 C 0.000000 22 C 1.385567 0.000000 23 C 2.408041 1.399156 0.000000 24 C 2.786659 2.423857 1.398582 0.000000 25 C 2.412627 2.787747 2.408692 1.386183 0.000000 26 C 8.013263 9.053707 9.017300 7.926502 6.721281 27 C 8.694382 9.601374 9.366865 8.164290 7.084938 28 C 10.077605 10.985358 10.729264 9.507166 8.451338 29 C 10.826164 11.833564 11.704984 10.538814 9.401712 30 C 10.294948 11.402223 11.435674 10.363431 9.137709 31 C 8.936849 10.067950 10.160261 9.137752 7.880351 32 H 7.866523 8.297885 8.032863 7.295247 6.809808 33 H 9.034933 9.989113 10.046957 9.157183 8.112644 34 H 5.114215 5.997670 5.838458 4.730201 3.554131 35 H 6.792567 8.061612 8.388899 7.537078 6.164097 36 H 2.942424 4.260674 5.270359 5.276485 4.277091 37 H 1.084686 2.134238 3.386449 3.871067 3.400023 38 H 2.148082 1.083982 2.155240 3.405055 3.871691 39 H 3.870666 3.405183 2.154721 1.084020 2.148196 40 H 3.393443 3.871319 3.392261 2.143879 1.083589 41 H 8.259296 9.051424 8.684845 7.429718 6.452030 42 H 11.904590 12.901078 12.745009 11.559477 10.443918 43 H 11.017284 12.176710 12.294069 11.268648 10.010318 44 H 7.000343 8.154726 8.480336 7.728741 6.503328 45 H 5.335698 6.428064 6.731439 6.032079 4.855924 46 H 6.466493 7.452118 7.321579 6.159198 4.928474 47 H 6.815364 7.970102 8.110226 7.134051 5.819170 48 H 7.846148 8.947865 8.940756 7.826012 6.543942 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406101 1.385610 0.000000 29 C 2.823775 2.428195 1.385294 0.000000 30 C 2.442389 2.786109 2.382130 1.390362 0.000000 31 C 1.394676 2.379183 2.721810 2.393473 1.384086 32 H 5.593558 5.534376 6.330521 7.105640 7.152837 33 H 3.019622 3.469776 3.844953 3.858159 3.447425 34 H 3.197831 3.606710 4.991614 5.875743 5.636249 35 H 2.754188 4.036329 4.995198 5.050242 4.094282 36 H 7.295955 8.321775 9.609434 10.027762 9.200183 37 H 8.304994 9.126305 10.494311 11.127807 10.472421 38 H 10.023738 10.615900 12.000425 12.818175 12.341161 39 H 8.158804 8.213199 9.504273 10.629225 10.594831 40 H 5.918614 6.168128 7.513257 8.512993 8.339965 41 H 2.144865 1.081634 2.146935 3.403006 3.867634 42 H 3.906733 3.403312 2.146108 1.083176 2.163148 43 H 3.409238 3.869082 3.379072 2.163224 1.083493 44 H 2.740214 3.976004 4.909086 4.966135 4.040738 45 H 3.460742 4.470272 5.690251 6.117342 5.424897 46 H 3.333145 3.681595 4.778821 5.485937 5.257721 47 H 4.013756 4.746806 5.674638 6.000308 5.437241 48 H 2.671068 3.207090 3.963315 4.282117 3.889740 31 32 33 34 35 31 C 0.000000 32 H 6.445880 0.000000 33 H 2.996334 4.159728 0.000000 34 H 4.437072 4.940084 4.869604 0.000000 35 H 2.818423 7.125875 4.747553 3.513654 0.000000 36 H 7.836467 8.765795 8.550672 5.269035 5.208790 37 H 9.093129 8.317781 9.209935 5.642230 6.802767 38 H 10.992786 9.038231 10.823255 7.017029 8.929129 39 H 9.444415 7.352869 9.432847 5.014629 8.076486 40 H 7.139851 6.469116 7.534886 2.781740 5.624320 41 H 3.366504 5.177423 4.032757 3.162794 4.519471 42 H 3.386877 7.870693 4.620324 6.928494 6.058357 43 H 2.134829 7.948862 3.989295 6.558162 4.566264 44 H 2.807711 5.157427 2.724799 3.622810 2.577247 45 H 4.108367 4.585874 3.808721 2.526512 3.065656 46 H 4.264019 7.361919 6.146169 2.675930 3.060780 47 H 4.441067 8.569715 6.762503 3.925047 2.517546 48 H 3.087225 7.838030 5.632081 3.766643 2.474357 36 37 38 39 40 36 H 0.000000 37 H 2.338982 0.000000 38 H 4.728263 2.460336 0.000000 39 H 6.286972 4.955025 4.298850 0.000000 40 H 4.741861 4.295202 4.955270 2.475037 0.000000 41 H 8.230022 8.803026 10.088227 7.376084 5.490774 42 H 11.091886 12.210960 13.889998 11.609647 9.535671 43 H 9.704443 11.110499 13.083549 11.552890 9.254550 44 H 5.990811 6.997999 8.950309 8.255986 6.085080 45 H 4.823662 5.433497 7.239257 6.610778 4.565490 46 H 5.825102 6.905192 8.480627 6.379434 4.037773 47 H 5.396794 7.009272 8.906533 7.543510 5.144653 48 H 6.716275 8.127473 9.939509 8.087780 5.699876 41 42 43 44 45 41 H 0.000000 42 H 4.287098 0.000000 43 H 4.950674 2.521472 0.000000 44 H 4.457497 5.962490 4.521294 0.000000 45 H 4.539010 7.172151 6.078925 1.773600 0.000000 46 H 3.520060 6.447519 6.092846 4.761659 4.400332 47 H 4.914570 6.921732 6.018917 4.921162 4.846980 48 H 3.562727 5.184949 4.589747 4.430076 4.751042 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773419 1.772123 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329296 0.0729453 0.0654508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6072105724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5647602588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000161 -0.000048 0.000052 Rot= 1.000000 0.000002 0.000002 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 3661. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2391 722. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3661. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3670 3669. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001285 -0.000001340 -0.000000914 2 9 -0.000001398 0.000000952 0.000000830 3 9 -0.000000267 0.000001448 0.000001905 4 8 0.000002352 0.000002244 -0.000001347 5 7 -0.000002094 -0.000002104 -0.000001876 6 7 0.000004477 -0.000001175 0.000003290 7 7 -0.000000532 -0.000002645 0.000000517 8 7 0.000001740 -0.000003468 0.000000375 9 7 -0.000002824 0.000000281 -0.000002535 10 6 -0.000002927 0.000001755 -0.000000083 11 6 0.000000683 0.000003943 -0.000000155 12 6 0.000001101 -0.000002343 0.000001956 13 6 0.000001599 0.000004675 0.000001119 14 6 0.000000963 -0.000001469 -0.000002942 15 6 0.000000030 0.000000362 -0.000001241 16 6 0.000000172 0.000001722 0.000003979 17 6 -0.000002927 -0.000000464 0.000003169 18 6 0.000000242 0.000002921 -0.000004567 19 6 0.000002945 -0.000004819 -0.000003774 20 6 0.000003280 -0.000002013 0.000004157 21 6 0.000002771 0.000000033 0.000001453 22 6 0.000000798 -0.000004365 -0.000006314 23 6 -0.000003331 0.000002587 0.000003021 24 6 0.000000616 -0.000002946 0.000006568 25 6 -0.000005309 0.000000253 -0.000000835 26 6 0.000003078 -0.000002264 0.000003033 27 6 0.000000580 -0.000000865 0.000001099 28 6 -0.000003722 0.000004138 -0.000005566 29 6 0.000003423 -0.000000164 0.000002634 30 6 -0.000000232 0.000000291 -0.000000432 31 6 -0.000003711 0.000003092 -0.000002581 32 1 0.000002610 -0.000001629 0.000001796 33 1 -0.000000233 0.000000738 0.000000721 34 1 -0.000001583 -0.000001497 0.000000163 35 1 -0.000002036 0.000002789 -0.000001821 36 1 0.000000459 -0.000000938 0.000000498 37 1 -0.000000985 -0.000001615 -0.000002110 38 1 -0.000000290 -0.000000237 -0.000001444 39 1 0.000000479 -0.000001146 -0.000001993 40 1 -0.000000479 0.000000489 -0.000003651 41 1 -0.000000464 -0.000000425 -0.000000172 42 1 -0.000000179 0.000000797 0.000001550 43 1 0.000000855 0.000001429 0.000001235 44 1 0.000001602 0.000001973 -0.000000817 45 1 -0.000000588 -0.000000992 -0.000000436 46 1 -0.000000120 0.000000555 0.000000218 47 1 -0.000001737 0.000000352 0.000000731 48 1 -0.000000169 0.000001104 0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000002257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005517 RMS 0.000001298 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= 1.93D-09 DEPred=-5.98D-11 R=-3.24D+01 Trust test=-3.24D+01 RLast= 5.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00000 0.00001 0.00222 0.00320 0.00354 Eigenvalues --- 0.00446 0.00581 0.00705 0.00810 0.01137 Eigenvalues --- 0.01387 0.01470 0.01566 0.01696 0.01770 Eigenvalues --- 0.01827 0.01917 0.01931 0.02038 0.02068 Eigenvalues --- 0.02124 0.02150 0.02198 0.02248 0.02299 Eigenvalues --- 0.02406 0.02510 0.02518 0.02670 0.02725 Eigenvalues --- 0.02758 0.03151 0.03489 0.03774 0.04099 Eigenvalues --- 0.04273 0.04586 0.04651 0.04839 0.05045 Eigenvalues --- 0.05269 0.05450 0.05537 0.05892 0.06531 Eigenvalues --- 0.06977 0.07512 0.07792 0.08306 0.10312 Eigenvalues --- 0.10738 0.11102 0.11622 0.13082 0.13779 Eigenvalues --- 0.13878 0.14380 0.14584 0.14845 0.15176 Eigenvalues --- 0.15447 0.15566 0.15641 0.15816 0.16217 Eigenvalues --- 0.16306 0.16771 0.17224 0.17811 0.18978 Eigenvalues --- 0.19318 0.20262 0.20567 0.20809 0.21103 Eigenvalues --- 0.22034 0.22239 0.22606 0.22874 0.23196 Eigenvalues --- 0.24082 0.24153 0.24533 0.25343 0.25595 Eigenvalues --- 0.26793 0.27875 0.28279 0.29445 0.29916 Eigenvalues --- 0.30934 0.31111 0.31443 0.32431 0.32898 Eigenvalues --- 0.33225 0.33804 0.34112 0.34170 0.34547 Eigenvalues --- 0.34840 0.34958 0.35431 0.35440 0.35526 Eigenvalues --- 0.35729 0.35751 0.36166 0.36306 0.36485 Eigenvalues --- 0.36569 0.37011 0.37717 0.38193 0.39518 Eigenvalues --- 0.40016 0.40931 0.41787 0.42620 0.43439 Eigenvalues --- 0.44652 0.45200 0.45824 0.46306 0.46959 Eigenvalues --- 0.47264 0.47551 0.47930 0.48281 0.49019 Eigenvalues --- 0.50318 0.50893 0.53164 0.54458 0.56582 Eigenvalues --- 0.59338 0.64878 1.25142 Eigenvalue 1 is 2.84D-11 Eigenvector: D74 D73 D76 D75 D13 1 -0.31532 -0.31527 -0.28885 -0.28880 0.26015 D6 D17 D91 D5 D12 1 -0.18950 -0.17878 0.17832 -0.15503 0.14777 Eigenvalue 2 is 8.20D-06 Eigenvector: D67 A85 D63 D61 D55 1 0.24904 -0.23534 0.22569 -0.21062 -0.20595 D65 D60 D62 D58 D2 1 0.20204 -0.19268 -0.19222 -0.19129 -0.18923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 229 228 227 226 225 RFO step: Lambda=-9.23080144D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01512 0.05919 0.50241 0.21775 0.20552 Iteration 1 RMS(Cart)= 0.00009792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24841 0.00000 0.00000 0.00001 0.00001 3.24843 R3 2.56285 0.00000 0.00000 -0.00001 -0.00001 2.56284 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64894 R6 1.83714 0.00000 0.00000 0.00001 0.00001 1.83715 R7 2.55463 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 -0.00001 -0.00001 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00000 2.56900 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 -0.00001 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 -0.00001 0.00001 0.00000 2.93608 R19 2.06152 0.00000 0.00000 0.00001 0.00001 2.06154 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00000 0.00000 0.00001 2.95613 R22 2.88413 0.00000 0.00000 0.00002 0.00002 2.88415 R23 2.90147 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84626 0.00000 0.00001 -0.00001 0.00000 2.84627 R25 2.06468 0.00000 0.00001 0.00000 0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06418 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00002 2.71387 R33 2.64488 0.00000 -0.00001 -0.00002 -0.00002 2.64485 R34 2.64401 0.00000 -0.00001 -0.00001 -0.00002 2.64398 R35 2.61834 0.00000 -0.00001 -0.00001 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 -0.00001 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00001 0.00001 2.04851 R42 2.04769 0.00000 0.00001 0.00000 0.00001 2.04770 R43 2.63332 0.00000 0.00000 0.00001 0.00001 2.63332 R44 2.63556 0.00001 0.00001 0.00000 0.00002 2.63557 R45 2.61842 0.00000 0.00001 0.00001 0.00001 2.61844 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61783 0.00000 -0.00001 0.00001 0.00000 2.61783 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00000 -0.00001 -0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 -0.00001 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 -0.00002 -0.00002 1.86722 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10680 0.00000 0.00002 -0.00001 0.00000 2.10680 A5 2.26126 0.00000 -0.00002 0.00001 -0.00001 2.26125 A6 1.78636 0.00000 0.00000 -0.00001 -0.00001 1.78635 A7 1.78503 0.00000 0.00000 0.00001 0.00001 1.78504 A8 1.95886 0.00000 -0.00001 0.00002 0.00001 1.95887 A9 2.01128 0.00000 0.00000 0.00000 0.00001 2.01129 A10 2.12195 0.00000 -0.00001 0.00000 -0.00001 2.12195 A11 2.14993 0.00000 0.00001 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 -0.00001 -0.00001 1.92924 A13 2.14405 0.00000 0.00000 0.00001 0.00000 2.14405 A14 2.20987 0.00000 0.00001 0.00001 0.00001 2.20989 A15 1.95484 0.00000 0.00000 0.00001 0.00001 1.95485 A16 1.90605 0.00000 -0.00003 0.00000 -0.00003 1.90602 A17 1.85569 0.00000 0.00002 -0.00002 0.00000 1.85570 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91803 A20 1.89863 0.00000 0.00001 0.00000 0.00001 1.89863 A21 1.91666 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0.00000 -0.00001 0.00001 0.00000 -0.03565 D49 -3.14104 0.00000 0.00000 0.00004 0.00003 -3.14101 D50 2.03799 0.00000 -0.00001 0.00001 0.00000 2.03799 D51 -1.06740 0.00000 0.00000 0.00003 0.00003 -1.06737 D52 -2.13559 0.00000 -0.00001 0.00000 -0.00002 -2.13561 D53 1.04220 0.00000 -0.00001 0.00002 0.00002 1.04222 D54 1.00216 0.00000 0.00004 -0.00008 -0.00004 1.00212 D55 3.10022 0.00000 0.00004 -0.00009 -0.00005 3.10016 D56 -1.08985 0.00000 0.00004 -0.00008 -0.00004 -1.08989 D57 -1.13646 0.00000 0.00005 -0.00008 -0.00002 -1.13649 D58 0.96159 0.00000 0.00005 -0.00009 -0.00004 0.96156 D59 3.05471 0.00000 0.00005 -0.00007 -0.00003 3.05469 D60 3.07972 0.00000 0.00005 -0.00008 -0.00004 3.07969 D61 -1.10540 0.00000 0.00004 -0.00009 -0.00005 -1.10545 D62 0.98772 0.00000 0.00004 -0.00008 -0.00004 0.98767 D63 2.36336 0.00000 -0.00004 0.00009 0.00006 2.36342 D64 -0.79118 0.00000 -0.00011 0.00001 -0.00009 -0.79127 D65 -1.77240 0.00000 -0.00004 0.00008 0.00004 -1.77235 D66 1.35625 0.00000 -0.00011 0.00000 -0.00011 1.35614 D67 0.30349 0.00000 -0.00004 0.00010 0.00006 0.30356 D68 -2.85105 0.00000 -0.00011 0.00002 -0.00009 -2.85113 D69 -0.01440 0.00000 0.00000 -0.00001 -0.00001 -0.01441 D70 3.13971 0.00000 0.00005 -0.00002 0.00003 3.13974 D71 3.10203 0.00000 -0.00002 0.00003 0.00002 3.10205 D72 -0.02704 0.00000 0.00003 0.00002 0.00005 -0.02699 D73 2.82934 0.00000 0.00010 -0.00008 0.00002 2.82937 D74 -0.31150 0.00000 0.00007 -0.00006 0.00002 -0.31149 D75 -0.32534 0.00000 0.00005 -0.00006 -0.00001 -0.32536 D76 2.81700 0.00000 0.00002 -0.00004 -0.00002 2.81697 D77 3.12948 0.00000 -0.00004 0.00004 0.00001 3.12948 D78 -0.03278 0.00000 0.00000 0.00004 0.00005 -0.03274 D79 -0.01286 0.00000 -0.00001 0.00002 0.00002 -0.01284 D80 3.10807 0.00000 0.00003 0.00002 0.00006 3.10812 D81 -3.13306 0.00000 0.00003 -0.00005 -0.00003 -3.13308 D82 0.00334 0.00000 0.00004 -0.00003 0.00000 0.00335 D83 0.00927 0.00000 0.00000 -0.00003 -0.00004 0.00923 D84 -3.13752 0.00000 0.00001 -0.00001 0.00000 -3.13752 D85 0.00727 0.00000 0.00001 0.00001 0.00002 0.00728 D86 3.13870 0.00000 0.00000 -0.00001 -0.00001 3.13868 D87 -3.11391 0.00000 -0.00002 0.00001 -0.00002 -3.11393 D88 0.01752 0.00000 -0.00004 -0.00001 -0.00005 0.01747 D89 3.14010 0.00000 0.00001 -0.00002 -0.00001 3.14009 D90 0.00203 0.00000 -0.00001 -0.00002 -0.00004 0.00199 D91 0.00862 0.00000 0.00003 0.00000 0.00003 0.00865 D92 -3.12945 0.00000 0.00000 -0.00001 -0.00001 -3.12945 D93 3.13956 0.00000 -0.00002 0.00001 -0.00001 3.13954 D94 0.00021 0.00000 -0.00002 0.00003 0.00001 0.00021 D95 -0.00557 0.00000 0.00001 0.00001 0.00002 -0.00555 D96 3.13827 0.00000 0.00000 0.00004 0.00004 3.13831 D97 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00014 D98 -3.13653 0.00000 -0.00001 -0.00001 -0.00001 -3.13654 D99 3.13918 0.00000 0.00000 -0.00001 0.00000 3.13918 D100 0.00281 0.00000 0.00000 -0.00003 -0.00003 0.00278 D101 -3.10667 0.00000 0.00004 0.00002 0.00006 -3.10660 D102 0.02489 0.00000 0.00003 0.00002 0.00005 0.02495 D103 0.00066 0.00000 0.00003 0.00000 0.00003 0.00070 D104 3.13222 0.00000 0.00003 0.00000 0.00002 3.13224 D105 -0.02617 0.00000 -0.00002 -0.00002 -0.00004 -0.02622 D106 3.10462 0.00000 -0.00004 -0.00001 -0.00005 3.10457 D107 -3.13261 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00181 0.00000 -0.00003 0.00001 -0.00002 -0.00183 D109 3.14071 0.00000 -0.00003 -0.00002 -0.00005 3.14066 D110 0.00095 0.00000 -0.00001 0.00000 -0.00001 0.00094 D111 0.00924 0.00000 -0.00002 -0.00002 -0.00004 0.00920 D112 -3.13052 0.00000 0.00000 0.00001 0.00000 -3.13052 D113 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14119 D114 -0.00110 0.00000 0.00001 0.00002 0.00004 -0.00106 D115 -0.00145 0.00000 -0.00002 -0.00001 -0.00003 -0.00148 D116 3.13865 0.00000 -0.00001 0.00000 -0.00001 3.13865 D117 0.00032 0.00000 0.00002 0.00002 0.00004 0.00036 D118 3.14133 0.00000 0.00000 0.00000 -0.00001 3.14133 D119 -3.13977 0.00000 0.00001 0.00001 0.00002 -3.13974 D120 0.00125 0.00000 -0.00001 -0.00001 -0.00003 0.00122 D121 3.13232 0.00000 -0.00002 -0.00001 -0.00003 3.13230 D122 0.00133 0.00000 0.00000 -0.00002 -0.00002 0.00131 D123 -0.00870 0.00000 0.00001 0.00001 0.00002 -0.00868 D124 -3.13969 0.00000 0.00003 0.00000 0.00003 -3.13967 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.936532D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988538 7.925071 6.666732 2 9 0 -2.032059 10.800244 2.837397 3 9 0 2.387591 9.510100 -0.021518 4 8 0 1.075880 8.398666 4.442606 5 7 0 1.120373 11.153782 5.092950 6 7 0 2.125778 10.890895 5.957575 7 7 0 2.739838 12.499589 4.489695 8 7 0 -0.505177 7.357830 6.483482 9 7 0 3.779413 4.285107 11.994723 10 6 0 3.068397 11.722477 5.555651 11 6 0 1.508317 12.107708 4.225950 12 6 0 -0.107241 10.392682 5.135189 13 6 0 -0.066072 9.168009 4.179952 14 6 0 -1.360529 8.308951 4.362940 15 6 0 -1.357736 7.090969 3.428097 16 6 0 -1.491127 7.853109 5.792530 17 6 0 -2.205403 7.240565 8.035339 18 6 0 -0.886410 7.012446 7.763395 19 6 0 2.993076 4.750182 11.280931 20 6 0 0.113053 6.437970 8.683189 21 6 0 -0.104067 6.415689 10.065661 22 6 0 0.834619 5.860867 10.920539 23 6 0 2.016653 5.324547 10.398244 24 6 0 2.249193 5.351312 9.019391 25 6 0 1.301627 5.904935 8.172554 26 6 0 0.048594 9.657467 2.738894 27 6 0 1.174513 9.344508 1.979822 28 6 0 1.292195 9.826340 0.686020 29 6 0 0.322368 10.622810 0.099411 30 6 0 -0.806463 10.941997 0.845715 31 6 0 -0.921978 10.458277 2.137363 32 1 0 4.026194 11.775091 6.052965 33 1 0 0.868808 12.478460 3.437703 34 1 0 0.945540 7.984807 5.312584 35 1 0 -2.220478 8.939552 4.125078 36 1 0 -2.753262 7.027729 8.940994 37 1 0 -1.004697 6.851654 10.484399 38 1 0 0.662262 5.848842 11.990663 39 1 0 3.167332 4.937743 8.618032 40 1 0 1.476145 5.923247 7.103263 41 1 0 1.956021 8.733165 2.410450 42 1 0 0.450908 10.983048 -0.913988 43 1 0 -1.596944 11.561223 0.438715 44 1 0 -0.943507 11.046138 4.882692 45 1 0 -0.223659 10.055692 6.165861 46 1 0 -0.469864 6.482220 3.610022 47 1 0 -2.246608 6.478259 3.596366 48 1 0 -1.352234 7.411039 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883163 0.000000 3 F 8.726269 5.419518 0.000000 4 O 4.657308 4.243059 4.783751 0.000000 5 N 5.457519 3.892344 5.519540 2.831181 0.000000 6 N 5.954430 5.199167 6.142044 3.099778 1.351859 7 N 7.647222 5.328121 5.423299 4.425895 2.190384 8 N 2.553904 5.241710 7.437432 2.783569 4.357206 9 N 9.351043 12.652148 13.176790 9.014707 10.093744 10 C 7.234725 5.852698 6.038454 4.031961 2.081418 11 C 6.608599 4.021419 5.055856 3.740446 1.346167 12 C 4.091039 3.025042 5.796099 2.419823 1.445023 13 C 4.033581 2.886477 4.877483 1.401760 2.486868 14 C 2.846969 2.997462 5.891913 2.439361 3.844587 15 C 3.720753 3.816066 5.637332 2.943091 5.041747 16 C 1.735410 4.208447 7.182843 2.951178 4.266589 17 C 1.718993 6.302378 9.547740 5.001575 5.918759 18 C 2.540570 6.318653 8.806942 4.098759 5.320631 19 C 8.194538 11.538999 12.278794 7.984345 9.099682 20 C 3.987159 7.602909 9.507020 4.770106 6.011937 21 C 4.706498 8.671175 10.841353 6.078094 6.976865 22 C 6.080489 9.897094 11.638610 6.961484 7.877652 23 C 6.763050 10.175546 11.235119 6.767931 7.932808 24 C 6.292302 9.286390 9.952523 5.622277 7.096466 25 C 4.975336 7.971287 9.017724 4.492457 6.088284 26 C 5.258638 2.375870 3.621118 2.354257 2.988184 27 C 6.427513 3.624459 2.346133 2.640009 3.601106 28 C 7.596606 4.077692 1.341831 4.024547 4.605720 29 C 7.833875 3.615436 2.349019 4.937402 5.084700 30 C 6.909959 2.342856 3.606162 4.790549 4.668678 31 C 5.585963 1.356196 4.063626 3.680703 3.659292 32 H 8.025324 6.927672 6.686894 4.764227 3.122731 33 H 6.785211 3.404674 4.804590 4.206831 2.134924 34 H 4.161040 4.787414 5.732249 0.972178 3.181384 35 H 2.842374 2.270638 6.225278 3.355496 4.123211 36 H 2.456186 7.211512 10.626249 6.064429 6.843742 37 H 4.434234 8.667380 11.355583 6.574596 7.217476 38 H 6.781099 10.749792 12.675728 7.977835 8.713822 39 H 7.115226 9.737470 9.805930 5.812602 7.433396 40 H 4.912358 7.368189 8.028621 3.656092 5.614840 41 H 6.574011 4.512192 2.589275 2.239687 3.708571 42 H 8.868389 4.502381 2.591683 5.980194 6.046540 43 H 7.344817 2.553838 4.505047 5.759939 5.404788 44 H 4.135941 2.329944 6.124288 3.358676 2.077354 45 H 3.526325 3.860484 6.737949 2.721056 2.040432 46 H 4.215331 4.656471 5.524598 2.599093 5.152807 47 H 3.474316 4.393361 6.614903 3.929760 5.952885 48 H 4.613645 3.486355 4.917074 3.333176 5.240393 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436333 6.398672 0.000000 9 N 9.100446 11.175146 7.627131 0.000000 10 C 1.319697 1.359454 5.716769 9.863147 0.000000 11 C 2.204635 1.319006 5.631337 11.256324 2.085751 12 C 2.431236 3.600219 3.344634 9.973052 3.468402 13 C 3.306431 4.366750 2.962400 9.985046 4.271153 14 C 4.622081 5.864343 2.476480 10.042631 5.717525 15 C 5.742175 6.868062 3.183308 10.375465 6.750408 16 C 4.726244 6.417805 1.301850 8.886869 5.984762 17 C 6.033336 8.042658 2.304947 7.760765 7.351827 18 C 5.232268 7.346803 1.379422 6.863850 6.534448 19 C 8.173046 10.307198 6.484837 1.159363 9.022051 20 C 5.595407 7.824872 2.463141 5.389182 6.814805 21 C 6.471171 8.728863 3.725658 4.831365 7.652890 22 C 7.183265 9.437068 4.870670 3.508376 8.254106 23 C 7.121495 9.322831 5.081262 2.595478 8.092613 24 C 6.330634 8.476836 4.247765 3.511548 7.297968 25 C 5.517713 7.689042 2.868520 4.834485 6.619173 26 C 4.024418 4.287861 4.429100 11.333651 4.617098 27 C 4.372498 4.324840 5.201077 11.518737 4.693408 28 C 5.442190 4.869278 6.552454 12.836600 5.519378 29 C 6.135328 5.351734 7.218122 13.914600 6.206488 30 C 5.893365 5.317982 6.687409 13.771159 6.148754 31 C 4.906118 4.807216 5.354927 12.545066 5.404256 32 H 2.098209 2.150215 6.342780 9.563747 1.080493 33 H 3.232660 2.146599 6.114365 12.199396 3.145696 34 H 3.202237 4.927465 1.966897 8.146754 4.305320 35 H 5.104480 6.116497 3.317555 10.935898 6.145193 36 H 6.901440 8.940328 3.346972 7.715120 8.209319 37 H 6.826967 9.047497 4.063628 5.635242 8.037883 38 H 7.997645 10.237836 5.828293 3.487395 9.038719 39 H 6.603248 8.625974 4.888808 3.493225 7.444500 40 H 5.139276 7.188598 2.523449 5.649330 6.209786 41 H 4.155324 4.373051 4.953649 10.722327 4.479470 42 H 7.073335 6.061262 8.293303 14.918988 7.018136 43 H 6.690726 6.008216 7.443096 14.676118 6.926359 44 H 3.255762 3.979196 4.044537 10.890295 4.123795 45 H 2.502159 4.191000 2.731043 9.126877 3.740075 46 H 5.628924 6.876390 3.004116 9.653336 6.615516 47 H 6.645632 7.868869 3.484489 10.566705 7.719449 48 H 6.080974 6.861008 4.186669 11.334735 6.942008 11 12 13 14 15 11 C 0.000000 12 C 2.525482 0.000000 13 C 3.335064 1.553704 0.000000 14 C 4.762310 2.551281 1.564315 0.000000 15 C 5.832539 3.921634 2.558863 1.535390 0.000000 16 C 5.436217 2.965918 2.521934 1.506179 2.487810 17 C 7.210565 4.769591 4.812046 3.916858 4.686961 18 C 6.649055 4.352076 4.261510 3.669986 4.361551 19 C 10.300993 8.900557 8.905026 8.915004 9.277707 20 C 7.345725 5.317573 5.269188 4.933210 5.495964 21 C 8.312707 6.334512 6.497560 6.138743 6.788590 22 C 9.181200 7.409098 7.562007 7.335795 7.902928 23 C 9.185146 7.608986 7.601125 7.532391 7.942903 24 C 8.317143 6.786400 6.583905 6.592439 6.877421 25 C 7.354781 5.599140 5.334709 5.232544 5.566755 26 C 3.216490 2.511385 1.526226 2.538040 3.006606 27 C 3.576561 3.563411 2.531951 3.630161 3.686221 28 C 4.216925 4.698326 3.806028 4.781125 4.692907 29 C 4.543096 5.059307 4.349500 5.134566 5.135835 30 C 4.259469 4.380667 3.848681 4.428407 4.669370 31 C 3.604047 3.107259 2.563111 3.124920 3.632443 32 H 3.128630 4.454060 5.201125 6.624733 7.603791 33 H 1.080630 2.860874 3.519094 4.817760 5.829464 34 H 4.300676 2.633948 1.925145 2.514925 3.107302 35 H 4.894006 2.756389 2.167179 1.092588 2.155776 36 H 8.136270 5.727870 5.871057 4.953768 5.687138 37 H 8.550412 6.477528 6.781783 6.302586 7.069181 38 H 10.008995 8.260517 8.517896 8.265952 8.884865 39 H 8.570363 7.253233 6.931566 7.069114 7.214434 40 H 6.821110 5.133837 4.631702 4.609520 4.785531 41 H 3.857981 3.799375 2.721964 3.871909 3.835805 42 H 5.366744 6.103491 5.432298 6.186928 6.105176 43 H 4.927925 5.063751 4.697648 5.102226 5.383010 44 H 2.751306 1.090917 2.188859 2.817133 4.234477 45 H 3.312668 1.090596 2.180974 2.755739 4.191786 46 H 5.994888 4.212997 2.775127 2.167283 1.091782 47 H 6.796068 4.718853 3.511419 2.173524 1.092621 48 H 5.799585 4.243897 2.822680 2.173371 1.092315 16 17 18 19 20 16 C 0.000000 17 C 2.432199 0.000000 18 C 2.226365 1.365918 0.000000 19 C 7.736845 6.615138 5.704499 0.000000 20 C 3.596098 2.537539 1.474779 4.229825 0.000000 21 C 4.716965 3.036155 2.503720 3.720630 1.399596 22 C 5.972822 4.412446 3.775664 2.454065 2.420628 23 C 6.317495 5.203863 4.268397 1.436117 2.793710 24 C 5.537293 4.937718 3.764160 2.455459 2.420114 25 C 4.154440 3.755262 2.486262 3.722427 1.399136 26 C 3.866671 6.242936 5.754648 10.281916 6.760470 27 C 4.885351 7.247048 6.567772 10.532124 7.383075 28 C 6.141414 8.540019 7.921714 11.870658 8.765052 29 C 6.585713 8.989337 8.557600 12.909176 9.551855 30 C 5.872050 8.206603 7.956258 12.714904 9.086130 31 C 4.524497 6.840101 6.597518 11.467991 7.751258 32 H 6.774260 7.957671 7.052803 8.817500 7.121489 33 H 5.701611 7.617387 7.188164 11.214054 8.035783 34 H 2.486974 4.230335 3.210607 7.090582 3.800883 35 H 2.119601 4.263441 4.327912 9.794804 5.699092 36 H 3.490998 1.079657 2.207286 6.609305 2.937693 37 H 4.822153 2.755148 2.728317 4.586156 2.159829 38 H 6.860832 5.079860 4.649963 2.672727 3.404128 39 H 6.179325 5.874419 4.633317 2.675178 3.403461 40 H 3.774533 4.019688 2.683989 4.596745 2.149215 41 H 4.908747 7.154348 6.300342 9.778807 6.929048 42 H 7.651497 10.057466 9.635926 13.929368 10.624391 43 H 6.513420 8.760537 8.651425 13.601919 9.856123 44 H 3.364985 5.100388 4.957053 9.801694 6.065914 45 H 2.568506 3.917550 3.500385 8.041129 4.420207 46 H 2.772302 4.813586 4.207750 8.592715 5.106738 47 H 2.698908 4.504142 4.415838 9.460077 5.607619 48 H 3.440139 5.718174 5.414474 10.252894 6.540409 21 22 23 24 25 21 C 0.000000 22 C 1.385560 0.000000 23 C 2.408040 1.399155 0.000000 24 C 2.786649 2.423845 1.398580 0.000000 25 C 2.412613 2.787734 2.408694 1.386187 0.000000 26 C 8.013361 9.053801 9.017377 7.926553 6.721328 27 C 8.694455 9.601443 9.366916 8.164318 7.084967 28 C 10.077687 10.985433 10.729319 9.507197 8.451373 29 C 10.826258 11.833652 11.705048 10.538852 9.401751 30 C 10.295059 11.402329 11.435757 10.363482 9.137757 31 C 8.936969 10.068068 10.160359 9.137819 7.880411 32 H 7.866637 8.298040 8.033008 7.295365 6.809894 33 H 9.035127 9.989321 10.047146 9.157344 8.112791 34 H 5.114250 5.997715 5.838510 4.730246 3.554165 35 H 6.792614 8.061651 8.388930 7.537090 6.164104 36 H 2.942397 4.260640 5.270340 5.276464 4.277065 37 H 1.084685 2.134235 3.386448 3.871056 3.400005 38 H 2.148071 1.083982 2.155240 3.405047 3.871678 39 H 3.870660 3.405179 2.154724 1.084024 2.148201 40 H 3.393431 3.871310 3.392269 2.143889 1.083594 41 H 8.259354 9.051479 8.684884 7.429737 6.452051 42 H 11.904683 12.901163 12.745069 11.559512 10.443955 43 H 11.017409 12.176831 12.294163 11.268708 10.010374 44 H 7.000635 8.155021 8.480594 7.728949 6.503521 45 H 5.335951 6.428334 6.731701 6.032315 4.856140 46 H 6.466337 7.451941 7.321402 6.159018 4.928300 47 H 6.815143 7.969858 8.109993 7.133824 5.818949 48 H 7.846052 8.947752 8.940642 7.825892 6.543827 26 27 28 29 30 26 C 0.000000 27 C 1.393494 0.000000 28 C 2.406108 1.385617 0.000000 29 C 2.823776 2.428199 1.385293 0.000000 30 C 2.442390 2.786114 2.382133 1.390363 0.000000 31 C 1.394686 2.379197 2.721820 2.393474 1.384082 32 H 5.593630 5.534466 6.330599 7.105694 7.152906 33 H 3.019783 3.469946 3.845095 3.858268 3.447558 34 H 3.197840 3.606733 4.991644 5.875762 5.636258 35 H 2.754196 4.036345 4.995236 5.050289 4.094319 36 H 7.296024 8.321827 9.609503 10.027847 9.200275 37 H 8.305110 9.126397 10.494413 11.127925 10.472556 38 H 10.023843 10.615980 12.000511 12.818275 12.341282 39 H 8.158834 8.213205 9.504280 10.629238 10.594858 40 H 5.918616 6.168117 7.513254 8.512992 8.339967 41 H 2.144874 1.081636 2.146941 3.403010 3.867641 42 H 3.906734 3.403315 2.146104 1.083177 2.163151 43 H 3.409239 3.869084 3.379069 2.163217 1.083491 44 H 2.740171 3.975953 4.909004 4.966027 4.040644 45 H 3.460752 4.470301 5.690261 6.117319 5.424864 46 H 3.333145 3.681606 4.778889 5.486028 5.257784 47 H 4.013798 4.746859 5.674759 6.000470 5.437376 48 H 2.671121 3.207164 3.963451 4.282281 3.889866 31 32 33 34 35 31 C 0.000000 32 H 6.445956 0.000000 33 H 2.996488 4.159737 0.000000 34 H 4.437084 4.940126 4.869701 0.000000 35 H 2.818446 7.125864 4.747635 3.513599 0.000000 36 H 7.836559 8.765796 8.550794 5.269013 5.208837 37 H 9.093271 8.317915 9.210152 5.642263 6.802823 38 H 10.992917 9.038402 10.823475 7.017074 8.929171 39 H 9.444460 7.352995 9.432997 5.014673 8.076485 40 H 7.139864 6.469154 7.534986 2.781744 5.624296 41 H 3.366522 5.177533 4.032929 3.162831 4.519479 42 H 3.386879 7.870733 4.620402 6.928515 6.058413 43 H 2.134824 7.948914 3.989385 6.558169 4.566314 44 H 2.807645 5.157407 2.724706 3.622852 2.577272 45 H 4.108347 4.585884 3.808692 2.526593 3.065590 46 H 4.264054 7.361861 6.146269 2.675791 3.060786 47 H 4.441158 8.569676 6.762648 3.924908 2.517576 48 H 3.087310 7.838088 5.632283 3.766576 2.474359 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728219 2.460328 0.000000 39 H 6.286953 4.955018 4.298851 0.000000 40 H 4.741837 4.295184 4.955262 2.475046 0.000000 41 H 8.230059 8.803102 10.088291 7.376082 5.490758 42 H 11.091976 12.211079 13.890096 11.609654 9.535671 43 H 9.704556 11.110652 13.083685 11.552924 9.254559 44 H 5.991047 6.998326 8.950622 8.256165 6.085201 45 H 4.823776 5.433752 7.239528 6.611004 4.565650 46 H 5.825011 6.905041 8.480450 6.379246 4.037591 47 H 5.396635 7.009049 8.906285 7.543279 5.144439 48 H 6.716202 8.127382 9.939395 8.087647 5.699748 41 42 43 44 45 41 H 0.000000 42 H 4.287100 0.000000 43 H 4.950678 2.521466 0.000000 44 H 4.457475 5.962371 4.521197 0.000000 45 H 4.539075 7.172119 6.078876 1.773608 0.000000 46 H 3.520035 6.447630 6.092928 4.761656 4.400299 47 H 4.914580 6.921923 6.019082 4.921202 4.846922 48 H 3.562763 5.185132 4.589885 4.430096 4.751031 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773427 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329282 0.0729438 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5958255826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5533758431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000087 0.000019 -0.000007 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3211 2719. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2415 2238. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000002746 -0.000000083 0.000002225 2 9 -0.000002908 0.000000871 0.000002763 3 9 -0.000000227 -0.000000400 0.000000568 4 8 0.000001519 -0.000002078 0.000000037 5 7 -0.000006656 -0.000001486 0.000000061 6 7 -0.000003164 0.000000427 -0.000003580 7 7 0.000004971 0.000003495 0.000003522 8 7 0.000007734 -0.000002385 -0.000000787 9 7 -0.000004395 -0.000002919 -0.000005408 10 6 0.000006809 0.000000758 -0.000003953 11 6 -0.000000361 -0.000006485 0.000005176 12 6 -0.000001704 0.000004680 -0.000000179 13 6 -0.000001917 0.000007779 -0.000001444 14 6 0.000002932 0.000004896 -0.000002670 15 6 0.000001194 0.000000651 0.000001594 16 6 -0.000004321 -0.000006981 0.000004783 17 6 -0.000001384 0.000003179 -0.000002031 18 6 -0.000003513 0.000001667 -0.000004313 19 6 0.000008018 0.000000346 0.000005507 20 6 -0.000001930 0.000002191 -0.000006687 21 6 -0.000002027 -0.000000963 0.000006653 22 6 0.000003539 -0.000002847 0.000002695 23 6 -0.000007720 -0.000001120 -0.000004161 24 6 0.000001513 -0.000004674 0.000000092 25 6 0.000006568 -0.000001306 -0.000003491 26 6 0.000002602 -0.000002051 0.000005038 27 6 -0.000001799 0.000001989 -0.000001805 28 6 -0.000004442 0.000005477 0.000001534 29 6 0.000003104 -0.000003523 0.000001738 30 6 0.000002960 0.000003092 -0.000002627 31 6 0.000003887 -0.000002734 0.000000625 32 1 0.000000490 0.000000735 0.000001537 33 1 0.000000338 -0.000000371 0.000000267 34 1 0.000001857 0.000000161 -0.000001977 35 1 -0.000000502 0.000000269 -0.000001007 36 1 -0.000000776 -0.000000975 0.000000095 37 1 -0.000000479 0.000000105 -0.000000363 38 1 0.000000027 -0.000001450 -0.000001620 39 1 -0.000001512 0.000000572 -0.000000705 40 1 -0.000000640 -0.000000398 -0.000000425 41 1 -0.000001218 0.000000995 0.000000442 42 1 -0.000000584 0.000001250 0.000001779 43 1 -0.000001259 0.000001785 0.000000558 44 1 0.000002816 -0.000002180 0.000001631 45 1 -0.000000844 -0.000001801 -0.000000820 46 1 -0.000002130 0.000000905 -0.000001335 47 1 -0.000001655 -0.000000006 -0.000000514 48 1 -0.000000066 0.000000942 0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008018 RMS 0.000003016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000008368 RMS 0.000001807 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= 2.02D-10 DEPred=-1.94D-09 R=-1.04D-01 Trust test=-1.04D-01 RLast= 5.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00000 0.00041 0.00209 0.00337 0.00390 Eigenvalues --- 0.00408 0.00595 0.00771 0.00990 0.01108 Eigenvalues --- 0.01386 0.01556 0.01630 0.01721 0.01785 Eigenvalues --- 0.01902 0.01931 0.01989 0.02058 0.02116 Eigenvalues --- 0.02137 0.02152 0.02177 0.02241 0.02285 Eigenvalues --- 0.02364 0.02486 0.02582 0.02635 0.02753 Eigenvalues --- 0.02856 0.03158 0.03430 0.03734 0.04259 Eigenvalues --- 0.04557 0.04595 0.04842 0.04885 0.05306 Eigenvalues --- 0.05338 0.05496 0.05561 0.06233 0.06618 Eigenvalues --- 0.07034 0.07648 0.07887 0.08408 0.10322 Eigenvalues --- 0.10608 0.11009 0.12250 0.13149 0.13954 Eigenvalues --- 0.14203 0.14439 0.14557 0.14875 0.15159 Eigenvalues --- 0.15438 0.15619 0.15667 0.15835 0.16249 Eigenvalues --- 0.16457 0.16839 0.17296 0.18097 0.18923 Eigenvalues --- 0.19661 0.20384 0.20515 0.20942 0.21196 Eigenvalues --- 0.21991 0.22196 0.22547 0.22996 0.23148 Eigenvalues --- 0.23958 0.24079 0.24643 0.25584 0.26433 Eigenvalues --- 0.27218 0.27761 0.28575 0.29781 0.30267 Eigenvalues --- 0.30611 0.31133 0.31818 0.32203 0.32534 Eigenvalues --- 0.33345 0.33792 0.34185 0.34385 0.34730 Eigenvalues --- 0.34789 0.35001 0.35373 0.35446 0.35496 Eigenvalues --- 0.35697 0.35884 0.36016 0.36237 0.36488 Eigenvalues --- 0.36811 0.37061 0.37841 0.38253 0.39254 Eigenvalues --- 0.39935 0.40671 0.42075 0.42473 0.43237 Eigenvalues --- 0.43919 0.45414 0.45898 0.46771 0.46859 Eigenvalues --- 0.47406 0.47458 0.47601 0.48166 0.49076 Eigenvalues --- 0.50707 0.50965 0.52999 0.54709 0.56480 Eigenvalues --- 0.59115 0.64851 1.25455 Eigenvalue 1 is 3.43D-11 Eigenvector: D74 D73 D13 D76 D75 1 -0.27812 -0.27505 0.24663 -0.24371 -0.24064 D91 D6 D17 D5 D38 1 0.21093 -0.18219 -0.15253 -0.15220 -0.15195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 230 229 228 227 226 RFO step: Lambda=-1.51103439D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.02273 0.03941 0.15264 0.53610 0.24911 Iteration 1 RMS(Cart)= 0.00009746 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 3.27945 0.00000 0.00000 -0.00001 -0.00001 3.27944 R2 3.24843 0.00000 -0.00001 0.00000 -0.00001 3.24842 R3 2.56284 0.00000 0.00001 -0.00001 0.00000 2.56284 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64894 0.00000 0.00001 0.00001 0.00002 2.64896 R6 1.83715 0.00000 -0.00001 0.00001 0.00000 1.83715 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54389 0.00000 -0.00001 0.00001 0.00000 2.54389 R9 2.73070 0.00000 0.00000 -0.00001 -0.00001 2.73068 R10 2.49387 0.00001 0.00001 0.00001 0.00002 2.49389 R11 2.56900 0.00000 -0.00001 -0.00001 -0.00002 2.56898 R12 2.49256 0.00001 0.00001 -0.00001 0.00000 2.49256 R13 2.46014 0.00000 0.00001 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 -0.00001 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93608 0.00000 -0.00001 0.00001 0.00000 2.93607 R19 2.06154 0.00000 -0.00001 0.00000 -0.00001 2.06152 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06091 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88415 -0.00001 -0.00002 0.00001 -0.00001 2.88414 R23 2.90147 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00001 -0.00001 0.00000 2.84626 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 -0.00001 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00001 2.06476 R28 2.06418 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 -0.00001 0.00000 2.58121 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71387 0.00000 0.00001 0.00000 0.00001 2.71388 R33 2.64485 0.00001 0.00002 0.00000 0.00002 2.64487 R34 2.64398 0.00001 0.00001 -0.00001 0.00000 2.64399 R35 2.61833 0.00000 0.00001 -0.00001 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04975 R37 2.64402 0.00000 0.00000 0.00001 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64294 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 -0.00001 0.00000 0.00000 2.04851 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00001 0.00000 2.63558 R45 2.61844 0.00000 -0.00001 0.00000 -0.00001 2.61843 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61783 -0.00001 -0.00001 0.00000 -0.00001 2.61782 R48 2.62741 0.00000 0.00000 -0.00001 -0.00001 2.62740 R49 2.04691 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00001 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 0.00000 1.56225 A2 1.86722 0.00000 0.00001 0.00001 0.00003 1.86725 A3 1.91282 0.00000 -0.00001 -0.00001 -0.00002 1.91280 A4 2.10680 0.00000 0.00001 0.00000 0.00002 2.10682 A5 2.26125 0.00000 -0.00001 0.00002 0.00001 2.26126 A6 1.78635 0.00000 0.00001 0.00000 0.00001 1.78636 A7 1.78504 0.00000 -0.00001 -0.00001 -0.00001 1.78503 A8 1.95887 -0.00001 -0.00002 0.00000 -0.00002 1.95885 A9 2.01129 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12193 A11 2.14993 0.00000 0.00000 0.00001 0.00001 2.14995 A12 1.92924 0.00000 0.00001 0.00001 0.00003 1.92927 A13 2.14405 0.00000 -0.00001 -0.00002 -0.00002 2.14403 A14 2.20989 0.00000 -0.00001 0.00000 0.00000 2.20988 A15 1.95485 0.00000 -0.00001 0.00000 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00001 1.90602 A17 1.85570 0.00000 0.00002 -0.00001 0.00001 1.85570 A18 1.92853 0.00000 0.00000 0.00001 0.00001 1.92855 A19 1.91803 0.00000 -0.00001 0.00000 -0.00002 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00001 -0.00002 -0.00001 1.91663 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86683 0.00000 -0.00002 0.00001 -0.00001 1.86682 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90679 0.00000 0.00001 0.00000 0.00001 1.90680 A26 1.92702 0.00000 -0.00001 0.00001 0.00000 1.92702 A27 1.94218 0.00000 0.00001 0.00001 0.00002 1.94220 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91557 0.00000 -0.00001 0.00001 0.00000 1.91556 A31 1.90363 0.00000 -0.00001 -0.00001 -0.00002 1.90361 A32 1.88922 0.00000 0.00001 -0.00001 0.00000 1.88922 A33 1.92019 0.00000 0.00002 0.00000 0.00002 1.92021 A34 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00000 -0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89505 0.00000 -0.00001 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98438 0.00000 0.00002 0.00000 0.00002 1.98440 A40 2.14170 0.00000 0.00000 0.00002 0.00002 2.14172 A41 2.15703 0.00000 -0.00001 -0.00002 -0.00003 2.15700 A42 1.92615 0.00000 0.00000 -0.00001 0.00000 1.92614 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11200 A44 2.24476 0.00000 0.00000 0.00001 0.00001 2.24477 A45 1.99302 0.00000 0.00001 0.00000 0.00001 1.99304 A46 2.08165 0.00000 -0.00001 -0.00002 -0.00003 2.08162 A47 2.20844 0.00000 0.00000 0.00001 0.00002 2.20846 A48 2.11428 0.00000 0.00000 0.00001 0.00001 2.11429 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07856 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 -0.00001 0.00000 0.00000 2.09871 A53 2.07748 0.00000 0.00001 0.00000 0.00001 2.07748 A54 2.08923 0.00000 -0.00001 0.00000 -0.00001 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A56 2.09278 0.00000 0.00001 0.00000 0.00000 2.09278 A57 2.09239 0.00000 0.00000 0.00003 0.00003 2.09242 A58 2.09506 0.00000 -0.00002 -0.00002 -0.00004 2.09502 A59 2.09573 0.00000 0.00001 0.00000 0.00001 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10036 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 -0.00001 0.00000 0.00000 2.08349 A65 2.09382 0.00000 0.00001 0.00000 0.00001 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00001 2.09788 A67 2.14015 0.00000 0.00000 -0.00001 -0.00001 2.14015 A68 2.04462 0.00000 -0.00001 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08731 0.00000 -0.00001 0.00000 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00001 2.10241 A72 2.07115 0.00000 -0.00001 0.00001 0.00000 2.07115 A73 2.07571 0.00000 0.00000 -0.00001 -0.00001 2.07570 A74 2.13633 0.00000 0.00000 0.00000 0.00001 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00001 -0.00001 0.00000 2.09938 A77 2.12021 0.00000 -0.00001 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11988 0.00000 0.00001 -0.00001 0.00000 2.11988 A80 2.08219 0.00000 0.00000 0.00001 0.00000 2.08220 A81 2.08492 0.00000 0.00000 0.00000 -0.00001 2.08491 A82 2.05092 0.00000 0.00000 0.00001 0.00001 2.05094 A83 2.14729 0.00000 0.00000 -0.00001 0.00000 2.14729 A84 3.14007 0.00000 0.00003 0.00003 0.00006 3.14013 A85 3.14373 0.00001 0.00008 -0.00002 0.00006 3.14379 D1 -0.00064 0.00000 0.00000 0.00003 0.00003 -0.00061 D2 3.12904 0.00000 0.00008 0.00005 0.00012 3.12916 D3 0.00840 0.00000 0.00000 -0.00002 -0.00002 0.00838 D4 -3.11027 0.00000 0.00003 -0.00001 0.00002 -3.11025 D5 1.21051 0.00000 -0.00001 0.00004 0.00003 1.21053 D6 -0.90690 0.00000 -0.00002 0.00005 0.00003 -0.90687 D7 -3.00544 0.00000 0.00000 0.00003 0.00003 -3.00541 D8 0.00666 0.00000 0.00001 -0.00001 0.00000 0.00666 D9 3.08192 0.00000 -0.00002 0.00005 0.00003 3.08195 D10 -0.00842 0.00000 -0.00002 0.00002 0.00000 -0.00843 D11 3.13700 0.00000 -0.00002 -0.00002 -0.00005 3.13696 D12 -3.07603 0.00000 0.00001 -0.00006 -0.00005 -3.07607 D13 0.06940 0.00000 0.00001 -0.00010 -0.00009 0.06931 D14 -1.60704 0.00000 0.00004 -0.00001 0.00003 -1.60702 D15 2.53406 0.00000 0.00004 -0.00003 0.00001 2.53407 D16 0.48829 0.00000 0.00003 -0.00003 0.00000 0.48829 D17 1.45346 0.00000 0.00001 0.00006 0.00007 1.45353 D18 -0.68862 0.00000 0.00001 0.00005 0.00006 -0.68856 D19 -2.73440 0.00000 0.00000 0.00005 0.00005 -2.73435 D20 -0.00301 0.00000 0.00000 0.00001 0.00001 -0.00300 D21 3.13180 0.00000 -0.00004 0.00005 0.00000 3.13180 D22 -0.00180 0.00000 -0.00002 0.00000 -0.00001 -0.00181 D23 -3.13649 0.00000 0.00003 -0.00004 0.00000 -3.13650 D24 0.00604 0.00000 0.00002 -0.00001 0.00001 0.00605 D25 -3.13957 0.00000 0.00002 0.00003 0.00005 -3.13951 D26 -0.00733 0.00000 0.00000 -0.00004 -0.00004 -0.00737 D27 -3.13689 0.00000 -0.00007 -0.00005 -0.00013 -3.13701 D28 0.01422 0.00000 -0.00001 0.00003 0.00002 0.01424 D29 -3.13894 0.00000 -0.00001 0.00002 0.00001 -3.13893 D30 0.92558 0.00000 0.00002 0.00004 0.00006 0.92564 D31 3.05050 0.00000 0.00003 0.00003 0.00006 3.05056 D32 -1.11680 0.00000 0.00003 0.00004 0.00007 -1.11673 D33 3.05483 0.00000 0.00002 0.00005 0.00007 3.05490 D34 -1.10343 0.00000 0.00003 0.00004 0.00007 -1.10337 D35 1.01245 0.00000 0.00003 0.00005 0.00008 1.01253 D36 -1.13296 0.00000 0.00001 0.00005 0.00007 -1.13290 D37 0.99196 0.00000 0.00002 0.00004 0.00007 0.99203 D38 3.10784 0.00000 0.00002 0.00006 0.00008 3.10792 D39 -1.02887 0.00000 0.00003 -0.00001 0.00002 -1.02885 D40 1.10297 0.00000 0.00003 0.00000 0.00003 1.10300 D41 -3.11765 0.00000 0.00004 -0.00001 0.00003 -3.11762 D42 3.13693 0.00000 0.00002 0.00001 0.00003 3.13696 D43 -1.01442 0.00000 0.00002 0.00002 0.00004 -1.01438 D44 1.04814 0.00000 0.00003 0.00001 0.00004 1.04818 D45 1.03324 0.00000 0.00001 0.00001 0.00001 1.03325 D46 -3.11811 0.00000 0.00000 0.00002 0.00002 -3.11809 D47 -1.05555 0.00000 0.00001 0.00001 0.00003 -1.05552 D48 -0.03565 0.00000 -0.00001 0.00001 0.00000 -0.03565 D49 -3.14101 0.00000 -0.00003 -0.00001 -0.00004 -3.14105 D50 2.03799 0.00000 0.00000 -0.00001 -0.00001 2.03798 D51 -1.06737 0.00000 -0.00003 -0.00003 -0.00005 -1.06742 D52 -2.13561 0.00000 0.00001 0.00000 0.00000 -2.13560 D53 1.04222 0.00000 -0.00002 -0.00002 -0.00004 1.04218 D54 1.00212 0.00000 0.00008 0.00003 0.00012 1.00223 D55 3.10016 0.00000 0.00009 0.00003 0.00012 3.10029 D56 -1.08989 0.00000 0.00008 0.00004 0.00012 -1.08978 D57 -1.13649 0.00000 0.00008 0.00003 0.00011 -1.13638 D58 0.96156 0.00000 0.00009 0.00003 0.00011 0.96167 D59 3.05469 0.00000 0.00007 0.00003 0.00011 3.05479 D60 3.07969 0.00000 0.00009 0.00003 0.00012 3.07980 D61 -1.10545 0.00000 0.00009 0.00003 0.00013 -1.10533 D62 0.98767 0.00000 0.00008 0.00004 0.00012 0.98779 D63 2.36342 0.00000 -0.00009 0.00001 -0.00008 2.36333 D64 -0.79127 0.00000 -0.00001 0.00002 0.00001 -0.79126 D65 -1.77235 0.00000 -0.00008 0.00002 -0.00006 -1.77241 D66 1.35614 0.00000 0.00000 0.00003 0.00004 1.35618 D67 0.30356 0.00000 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0.00727 D86 3.13868 0.00000 0.00001 0.00002 0.00003 3.13871 D87 -3.11393 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01747 0.00000 0.00001 0.00002 0.00003 0.01750 D89 3.14009 0.00000 0.00002 -0.00005 -0.00004 3.14006 D90 0.00199 0.00000 0.00002 0.00000 0.00003 0.00202 D91 0.00865 0.00000 0.00000 -0.00008 -0.00008 0.00857 D92 -3.12945 0.00000 0.00001 -0.00002 -0.00002 -3.12947 D93 3.13954 0.00000 -0.00001 0.00006 0.00005 3.13959 D94 0.00021 0.00000 -0.00003 0.00005 0.00002 0.00024 D95 -0.00555 0.00000 -0.00001 0.00000 -0.00001 -0.00556 D96 3.13831 0.00000 -0.00003 0.00000 -0.00004 3.13827 D97 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D100 0.00278 0.00000 0.00003 0.00000 0.00003 0.00281 D101 -3.10660 0.00000 -0.00002 -0.00002 -0.00004 -3.10664 D102 0.02495 0.00000 -0.00002 -0.00002 -0.00003 0.02491 D103 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02622 0.00000 0.00002 0.00003 0.00005 -0.02617 D106 3.10457 0.00000 0.00001 0.00004 0.00005 3.10462 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00183 0.00000 -0.00001 0.00002 0.00001 -0.00182 D109 3.14066 0.00000 0.00002 -0.00001 0.00001 3.14067 D110 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00093 D111 0.00920 0.00000 0.00002 -0.00001 0.00000 0.00920 D112 -3.13052 0.00000 -0.00001 -0.00001 -0.00001 -3.13053 D113 -3.14119 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D114 -0.00106 0.00000 -0.00002 0.00001 -0.00001 -0.00108 D115 -0.00148 0.00000 0.00001 -0.00001 0.00001 -0.00147 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00036 0.00000 -0.00002 0.00003 0.00000 0.00037 D118 3.14133 0.00000 0.00000 0.00001 0.00002 3.14134 D119 -3.13974 0.00000 -0.00001 0.00002 0.00001 -3.13974 D120 0.00122 0.00000 0.00001 0.00000 0.00002 0.00124 D121 3.13230 0.00000 0.00001 -0.00002 -0.00001 3.13228 D122 0.00131 0.00000 0.00002 -0.00004 -0.00002 0.00130 D123 -0.00868 0.00000 -0.00001 -0.00001 -0.00002 -0.00870 D124 -3.13967 0.00000 0.00000 -0.00002 -0.00003 -3.13969 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-2.231771D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988568 7.925117 6.666714 2 9 0 -2.032025 10.800220 2.837448 3 9 0 2.387623 9.510105 -0.021476 4 8 0 1.075882 8.398584 4.442611 5 7 0 1.120381 11.153697 5.092990 6 7 0 2.125846 10.890786 5.957528 7 7 0 2.739775 12.499631 4.489757 8 7 0 -0.505225 7.357768 6.483439 9 7 0 3.779517 4.285106 11.994516 10 6 0 3.068423 11.722440 5.555617 11 6 0 1.508256 12.107712 4.226057 12 6 0 -0.107217 10.392588 5.135257 13 6 0 -0.066067 9.167955 4.179969 14 6 0 -1.360541 8.308905 4.362913 15 6 0 -1.357769 7.090932 3.428057 16 6 0 -1.491181 7.853049 5.792493 17 6 0 -2.205421 7.240706 8.035357 18 6 0 -0.886448 7.012514 7.763390 19 6 0 2.993119 4.750241 11.280828 20 6 0 0.113030 6.438064 8.683176 21 6 0 -0.104106 6.415707 10.065653 22 6 0 0.834589 5.860867 10.920513 23 6 0 2.016634 5.324597 10.398192 24 6 0 2.249198 5.351455 9.019344 25 6 0 1.301633 5.905107 8.172526 26 6 0 0.048631 9.657455 2.738935 27 6 0 1.174550 9.344510 1.979864 28 6 0 1.292230 9.826345 0.686067 29 6 0 0.322400 10.622796 0.099450 30 6 0 -0.806436 10.941973 0.845744 31 6 0 -0.921948 10.458260 2.137403 32 1 0 4.026245 11.775036 6.052891 33 1 0 0.868698 12.478469 3.437854 34 1 0 0.945541 7.984664 5.312562 35 1 0 -2.220478 8.939513 4.125033 36 1 0 -2.753270 7.027942 8.941028 37 1 0 -1.004751 6.851629 10.484399 38 1 0 0.662212 5.848756 11.990631 39 1 0 3.167362 4.937956 8.617975 40 1 0 1.476161 5.923484 7.103238 41 1 0 1.956056 8.733169 2.410496 42 1 0 0.450939 10.983031 -0.913948 43 1 0 -1.596929 11.561176 0.438729 44 1 0 -0.943502 11.046040 4.882839 45 1 0 -0.223578 10.055537 6.165908 46 1 0 -0.469981 6.482086 3.610055 47 1 0 -2.246724 6.478308 3.596225 48 1 0 -1.352128 7.411019 2.383711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726254 5.419514 0.000000 4 O 4.657312 4.243051 4.783745 0.000000 5 N 5.457454 3.892311 5.519516 2.831187 0.000000 6 N 5.954442 5.199134 6.141929 3.099753 1.351853 7 N 7.647172 5.328058 5.423329 4.425986 2.190403 8 N 2.553912 5.241645 7.437408 2.783554 4.357180 9 N 9.351050 12.651981 13.176571 9.014522 10.093543 10 C 7.234732 5.852649 6.038367 4.032000 2.081432 11 C 6.608506 4.021363 5.055925 3.740518 1.346168 12 C 4.090961 3.025058 5.796110 2.419821 1.445016 13 C 4.033554 2.886458 4.877479 1.401770 2.486853 14 C 2.846975 2.997430 5.891899 2.439375 3.844585 15 C 3.720788 3.816052 5.637343 2.943116 5.041754 16 C 1.735403 4.208399 7.182840 2.951203 4.266596 17 C 1.718988 6.302258 9.547710 5.001545 5.918613 18 C 2.540561 6.318541 8.806909 4.098719 5.320507 19 C 8.194539 11.538847 12.278640 7.984198 9.099491 20 C 3.987149 7.602776 9.506953 4.770022 6.011770 21 C 4.706509 8.671089 10.841318 6.078057 6.976768 22 C 6.080498 9.897000 11.638555 6.961425 7.877546 23 C 6.763038 10.175408 11.235016 6.767818 7.932644 24 C 6.292281 9.286212 9.952384 5.622113 7.096231 25 C 4.975313 7.971102 9.017597 4.492289 6.088028 26 C 5.258615 2.375867 3.621113 2.354255 2.988138 27 C 6.427503 3.624454 2.346130 2.640007 3.601062 28 C 7.596581 4.077689 1.341831 4.024541 4.605689 29 C 7.833833 3.615443 2.349010 4.937398 5.084690 30 C 6.909907 2.342871 3.606152 4.790553 4.668678 31 C 5.585910 1.356197 4.063621 3.680703 3.659267 32 H 8.025351 6.927624 6.686772 4.764249 3.122741 33 H 6.785061 3.404585 4.804714 4.206890 2.134910 34 H 4.161068 4.787425 5.732236 0.972180 3.181439 35 H 2.842377 2.270598 6.225247 3.355510 4.123214 36 H 2.456174 7.211378 10.626213 6.064389 6.843568 37 H 4.434256 8.667325 11.355576 6.574595 7.217428 38 H 6.781119 10.749729 12.675694 7.977804 8.713769 39 H 7.115197 9.737261 9.805746 5.812392 7.433108 40 H 4.912320 7.367963 8.028459 3.655855 5.614517 41 H 6.574013 4.512181 2.589279 2.239676 3.708515 42 H 8.868341 4.502388 2.591672 5.980187 6.046535 43 H 7.344753 2.553863 4.505035 5.759946 5.404810 44 H 4.135779 2.330008 6.124361 3.358681 2.077346 45 H 3.526283 3.860528 6.737921 2.721000 2.040424 46 H 4.215303 4.656521 5.524746 2.599194 5.152893 47 H 3.474405 4.393263 6.614886 3.929826 5.952895 48 H 4.613713 3.486376 4.916993 3.333105 5.240337 6 7 8 9 10 6 N 0.000000 7 N 2.262663 0.000000 8 N 4.436365 6.398715 0.000000 9 N 9.100267 11.175012 7.627073 0.000000 10 C 1.319709 1.359446 5.716833 9.863012 0.000000 11 C 2.204614 1.319006 5.631328 11.256143 2.085734 12 C 2.431235 3.600231 3.344568 9.972837 3.468415 13 C 3.306411 4.366782 2.962366 9.984883 4.271163 14 C 4.622100 5.864373 2.476461 10.042535 5.717560 15 C 5.742185 6.868122 3.183299 10.375384 6.750448 16 C 4.726307 6.417854 1.301852 8.886820 5.984839 17 C 6.033269 8.042545 2.304955 7.760799 7.351767 18 C 5.232213 7.346742 1.379423 6.863848 6.534422 19 C 8.172881 10.307079 6.484794 1.159363 9.021933 20 C 5.595294 7.824777 2.463116 5.389186 6.814734 21 C 6.471145 8.728826 3.725672 4.831407 7.652894 22 C 7.183220 9.437030 4.870671 3.508434 8.254099 23 C 7.121368 9.322749 5.081225 2.595486 8.092539 24 C 6.330412 8.476688 4.247699 3.511499 7.297807 25 C 5.517476 7.688874 2.868445 4.834451 6.618997 26 C 4.024335 4.287843 4.429067 11.333465 4.617034 27 C 4.372384 4.324844 5.201055 11.518536 4.693326 28 C 5.442082 4.869282 6.552422 12.836391 5.519290 29 C 6.135252 5.351730 7.218080 13.914401 6.206418 30 C 5.893321 5.317965 6.687365 13.770983 6.148705 31 C 4.906066 4.807180 5.354880 12.544891 5.404202 32 H 2.098215 2.150216 6.342857 9.563620 1.080495 33 H 3.232633 2.146597 6.114313 12.199202 3.145678 34 H 3.202288 4.927597 1.966894 8.146573 4.305424 35 H 5.104512 6.116500 3.317543 10.935823 6.145220 36 H 6.901349 8.940176 3.346975 7.715196 8.209229 37 H 6.827005 9.047493 4.063666 5.635310 8.037938 38 H 7.997664 10.237847 5.828310 3.487493 9.038773 39 H 6.602948 8.625772 4.888725 3.493132 7.444263 40 H 5.138952 7.188374 2.523333 5.649277 6.209535 41 H 4.155187 4.373074 4.953635 10.722113 4.479385 42 H 7.073260 6.061260 8.293257 14.918782 7.018064 43 H 6.690712 6.008206 7.443049 14.675953 6.926331 44 H 3.255758 3.979193 4.044423 10.890045 4.123796 45 H 2.502170 4.191007 2.730954 9.126627 3.740092 46 H 5.628995 6.876574 3.004063 9.653193 6.615650 47 H 6.645682 7.868920 3.484577 10.566788 7.719516 48 H 6.080893 6.860982 4.186628 11.334579 6.941946 11 12 13 14 15 11 C 0.000000 12 C 2.525480 0.000000 13 C 3.335085 1.553704 0.000000 14 C 4.762317 2.551288 1.564320 0.000000 15 C 5.832580 3.921650 2.558884 1.535389 0.000000 16 C 5.436222 2.965902 2.521936 1.506178 2.487805 17 C 7.210404 4.769423 4.811979 3.916850 4.687020 18 C 6.648939 4.351918 4.261438 3.669964 4.361583 19 C 10.300825 8.900349 8.904887 8.914931 9.277665 20 C 7.345576 5.317377 5.269085 4.933166 5.495977 21 C 8.312613 6.334382 6.497507 6.138736 6.788614 22 C 9.181102 7.408959 7.561940 7.335775 7.902935 23 C 9.185007 7.608795 7.601010 7.532330 7.942879 24 C 8.316947 6.786151 6.583743 6.592350 6.877389 25 C 7.354565 5.598871 5.334538 5.232454 5.566740 26 C 3.216488 2.511388 1.526220 2.538042 3.006641 27 C 3.576594 3.563411 2.531949 3.630163 3.686261 28 C 4.216970 4.698338 3.806022 4.781110 4.692919 29 C 4.543139 5.059340 4.349495 5.134540 5.135821 30 C 4.259491 4.380714 3.848680 4.428381 4.669349 31 C 3.604033 3.107286 2.563102 3.124898 3.632441 32 H 3.128620 4.454068 5.201127 6.624768 7.603827 33 H 1.080629 2.860854 3.519094 4.817728 5.829477 34 H 4.300776 2.633977 1.925174 2.514951 3.107306 35 H 4.893992 2.756420 2.167185 1.092587 2.155758 36 H 8.136070 5.727682 5.870980 4.953756 5.687200 37 H 8.550349 6.477444 6.781765 6.302605 7.069218 38 H 10.008943 8.260423 8.517859 8.265952 8.884875 39 H 8.570122 7.252945 6.931368 7.069000 7.214386 40 H 6.820842 5.133510 4.631475 4.609391 4.785504 41 H 3.858021 3.799354 2.721958 3.871918 3.835859 42 H 5.366793 6.103527 5.432291 6.186895 6.105150 43 H 4.927954 5.063815 4.697651 5.102193 5.382970 44 H 2.751296 1.090911 2.188864 2.817118 4.234488 45 H 3.312657 1.090589 2.180955 2.755758 4.191789 46 H 5.995044 4.213059 2.775219 2.167293 1.091781 47 H 6.796084 4.718866 3.511441 2.173526 1.092625 48 H 5.799566 4.243885 2.822644 2.173364 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226350 1.365916 0.000000 19 C 7.736807 6.615158 5.704498 0.000000 20 C 3.596071 2.537542 1.474773 4.229829 0.000000 21 C 4.716973 3.036158 2.503728 3.720649 1.399604 22 C 5.972820 4.412452 3.775670 2.454093 2.420636 23 C 6.317460 5.203865 4.268388 1.436124 2.793707 24 C 5.537235 4.937725 3.764148 2.455440 2.420111 25 C 4.154377 3.755272 2.486251 3.722416 1.399137 26 C 3.866668 6.242877 5.754584 10.281766 6.760372 27 C 4.885358 7.247012 6.567731 10.531972 7.382997 28 C 6.141406 8.539974 7.921666 11.870502 8.764971 29 C 6.585690 8.989273 8.557536 12.909022 9.551763 30 C 5.872023 8.206526 7.956185 12.714761 9.086031 31 C 4.524471 6.840016 6.597435 11.467844 7.751148 32 H 6.774347 7.957636 7.052799 8.817393 7.121440 33 H 5.701567 7.617178 7.188008 11.213872 8.035603 34 H 2.487020 4.230324 3.210579 7.090435 3.800800 35 H 2.119600 4.263427 4.327887 9.794744 5.699051 36 H 3.490980 1.079652 2.207282 6.609355 2.937707 37 H 4.822182 2.755140 2.728327 4.586186 2.159832 38 H 6.860847 5.079866 4.649973 2.672767 3.404137 39 H 6.179251 5.874428 4.633302 2.675141 3.403457 40 H 3.774439 4.019696 2.683972 4.596729 2.149214 41 H 4.908764 7.154327 6.300314 9.778650 6.928980 42 H 7.651468 10.057400 9.635860 13.929210 10.624297 43 H 6.513385 8.760450 8.651345 13.601783 9.856021 44 H 3.364910 5.100135 4.956830 9.801446 6.065663 45 H 2.568504 3.917374 3.500191 8.040878 4.419961 46 H 2.772259 4.813579 4.207729 8.592619 5.106701 47 H 2.698953 4.504314 4.415993 9.460195 5.607774 48 H 3.440134 5.718235 5.414482 10.252785 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408037 1.399155 0.000000 24 C 2.786652 2.423852 1.398581 0.000000 25 C 2.412622 2.787744 2.408694 1.386185 0.000000 26 C 8.013306 9.053730 9.017257 7.926391 6.721164 27 C 8.694414 9.601382 9.366806 8.164168 7.084822 28 C 10.077641 10.985369 10.729206 9.507047 8.451229 29 C 10.826205 11.833583 11.704932 10.538695 9.401598 30 C 10.295002 11.402261 11.435642 10.363326 9.137599 31 C 8.936904 10.067991 10.160236 9.137655 7.880243 32 H 7.866668 8.298060 8.032953 7.295213 6.809730 33 H 9.034996 9.989194 10.046987 9.157136 8.112561 34 H 5.114221 5.997660 5.838393 4.730068 3.553977 35 H 6.792614 8.061640 8.388878 7.537005 6.164016 36 H 2.942395 4.260652 5.270360 5.276498 4.277102 37 H 1.084684 2.134239 3.386448 3.871058 3.400010 38 H 2.148073 1.083981 2.155241 3.405052 3.871687 39 H 3.870662 3.405184 2.154725 1.084022 2.148197 40 H 3.393439 3.871320 3.392271 2.143890 1.083593 41 H 8.259318 9.051419 8.684775 7.429589 6.451914 42 H 11.904627 12.901093 12.744951 11.559354 10.443802 43 H 11.017352 12.176765 12.294050 11.268553 10.010215 44 H 7.000438 8.154822 8.480356 7.728668 6.503220 45 H 5.335790 6.428160 6.731462 6.032007 4.855807 46 H 6.466298 7.451886 7.321328 6.158950 4.928251 47 H 6.815294 7.970001 8.110119 7.133956 5.819101 48 H 7.846047 8.947720 8.940561 7.825789 6.543745 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406102 1.385613 0.000000 29 C 2.823776 2.428195 1.385288 0.000000 30 C 2.442395 2.786113 2.382126 1.390360 0.000000 31 C 1.394687 2.379194 2.721815 2.393476 1.384090 32 H 5.593556 5.534362 6.330485 7.105602 7.152844 33 H 3.019787 3.470011 3.845189 3.858356 3.447597 34 H 3.197849 3.606730 4.991637 5.875762 5.636272 35 H 2.754190 4.036334 4.995205 5.050246 4.094275 36 H 7.295955 8.321783 9.609449 10.027773 9.200186 37 H 8.305088 9.126386 10.494397 11.127902 10.472531 38 H 10.023800 10.615943 12.000471 12.818234 12.341244 39 H 8.158632 8.213010 9.504085 10.629040 10.594663 40 H 5.918406 6.167929 7.513071 8.512799 8.339767 41 H 2.144866 1.081635 2.146941 3.403007 3.867639 42 H 3.906731 3.403309 2.146099 1.083174 2.163144 43 H 3.409248 3.869083 3.379062 2.163214 1.083491 44 H 2.740223 3.976005 4.909079 4.966131 4.040762 45 H 3.460739 4.470266 5.690243 6.117335 5.424909 46 H 3.333284 3.681777 4.779034 5.486137 5.257872 47 H 4.013798 4.746878 5.674730 6.000384 5.437267 48 H 2.671102 3.207115 3.963385 4.282219 3.889827 31 32 33 34 35 31 C 0.000000 32 H 6.445894 0.000000 33 H 2.996469 4.159728 0.000000 34 H 4.437097 4.940217 4.869776 0.000000 35 H 2.818412 7.125894 4.747571 3.513636 0.000000 36 H 7.836462 8.765732 8.550545 5.268993 5.208818 37 H 9.093238 8.318000 9.210045 5.642278 6.802852 38 H 10.992870 9.038488 10.823388 7.017050 8.929184 39 H 9.444259 7.352755 9.432754 5.014447 8.076374 40 H 7.139652 6.468911 7.534711 2.781464 5.624169 41 H 3.366516 5.177420 4.032999 3.162814 4.519475 42 H 3.386878 7.870637 4.620502 6.928510 6.058362 43 H 2.134835 7.948877 3.989423 6.558189 4.566264 44 H 2.807734 5.157406 2.724684 3.622868 2.577284 45 H 4.108376 4.585895 3.808667 2.526569 3.065664 46 H 4.264146 7.361984 6.146408 2.675813 3.060783 47 H 4.441082 8.569753 6.762608 3.924981 2.517510 48 H 3.087297 7.838011 5.632258 3.766500 2.474374 36 37 38 39 40 36 H 0.000000 37 H 2.338888 0.000000 38 H 4.728222 2.460337 0.000000 39 H 6.286994 4.955019 4.298853 0.000000 40 H 4.741876 4.295186 4.955271 2.475047 0.000000 41 H 8.230031 8.803095 10.088254 7.375887 5.490579 42 H 11.091899 12.211053 13.890053 11.609455 9.535479 43 H 9.704454 11.110626 13.083651 11.552731 9.254358 44 H 5.990765 6.998165 8.950463 8.255855 6.084860 45 H 4.823585 5.433657 7.239409 6.610654 4.565256 46 H 5.825001 6.905008 8.480391 6.379174 4.037552 47 H 5.396815 7.009195 8.906420 7.543407 5.144593 48 H 6.716276 8.127407 9.939374 8.087514 5.699642 41 42 43 44 45 41 H 0.000000 42 H 4.287095 0.000000 43 H 4.950677 2.521458 0.000000 44 H 4.457499 5.962481 4.521333 0.000000 45 H 4.539007 7.172139 6.078949 1.773599 0.000000 46 H 3.520224 6.447729 6.092987 4.761710 4.400302 47 H 4.914643 6.921818 6.018934 4.921173 4.846954 48 H 3.562707 5.185062 4.589846 4.430124 4.751012 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329260 0.0729456 0.0654514 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6074893138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5650392201 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000021 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1638 132. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000003246 0.000002749 0.000001366 2 9 -0.000002469 0.000001472 0.000000553 3 9 0.000001214 -0.000000378 0.000000752 4 8 -0.000001709 -0.000001055 -0.000002746 5 7 0.000006812 0.000009612 -0.000001633 6 7 0.000007034 0.000001551 0.000001799 7 7 0.000000402 0.000000390 0.000000275 8 7 -0.000001852 0.000002777 0.000003694 9 7 -0.000004937 0.000000173 -0.000004216 10 6 0.000000399 -0.000009530 0.000007196 11 6 -0.000008619 -0.000004262 -0.000003994 12 6 -0.000000480 -0.000001253 -0.000003971 13 6 0.000003034 0.000000648 0.000004006 14 6 -0.000000277 0.000001678 -0.000003790 15 6 0.000001489 0.000000010 0.000000816 16 6 0.000003086 -0.000002816 -0.000000510 17 6 -0.000001085 0.000000790 -0.000004315 18 6 0.000002328 -0.000001813 -0.000004314 19 6 0.000002128 -0.000004041 0.000002240 20 6 -0.000001668 -0.000000329 0.000001694 21 6 0.000000642 -0.000000973 0.000000555 22 6 0.000003258 -0.000006036 -0.000000085 23 6 0.000000502 0.000002049 -0.000002068 24 6 0.000000485 -0.000001828 0.000001854 25 6 0.000003540 -0.000003451 -0.000002522 26 6 -0.000003034 -0.000001011 0.000002289 27 6 -0.000000003 0.000000363 0.000000348 28 6 -0.000000982 0.000003291 -0.000000333 29 6 0.000001084 -0.000001824 0.000001009 30 6 -0.000000760 0.000002114 0.000005130 31 6 0.000004859 -0.000001323 -0.000003082 32 1 -0.000000628 0.000001074 0.000000586 33 1 -0.000000229 0.000002481 0.000000117 34 1 -0.000001930 0.000004030 -0.000003753 35 1 -0.000000347 0.000001883 -0.000000558 36 1 -0.000002022 -0.000001270 0.000003571 37 1 -0.000001155 -0.000000639 0.000000349 38 1 0.000000516 0.000000107 -0.000000713 39 1 -0.000000732 -0.000000645 -0.000000806 40 1 -0.000000077 -0.000000806 -0.000000052 41 1 -0.000000450 0.000000524 -0.000000090 42 1 -0.000000344 0.000001410 -0.000000007 43 1 -0.000000947 0.000002255 0.000001496 44 1 -0.000000141 0.000000474 -0.000000563 45 1 -0.000001368 -0.000002163 0.000004214 46 1 -0.000001070 0.000001167 -0.000000814 47 1 0.000000152 0.000001471 -0.000000151 48 1 -0.000000399 0.000000903 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009612 RMS 0.000002668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006920 RMS 0.000001822 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= -8.78D-11 DEPred=-2.23D-09 R= 3.93D-02 Trust test= 3.93D-02 RLast= 6.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00000 0.00199 0.00294 0.00373 0.00401 Eigenvalues --- 0.00463 0.00778 0.00797 0.01041 0.01328 Eigenvalues --- 0.01531 0.01571 0.01714 0.01769 0.01815 Eigenvalues --- 0.01916 0.01946 0.01995 0.02066 0.02125 Eigenvalues --- 0.02143 0.02175 0.02243 0.02275 0.02330 Eigenvalues --- 0.02373 0.02494 0.02591 0.02711 0.02762 Eigenvalues --- 0.02922 0.03099 0.03621 0.03814 0.04156 Eigenvalues --- 0.04541 0.04658 0.04896 0.05202 0.05316 Eigenvalues --- 0.05486 0.05546 0.05577 0.06336 0.06796 Eigenvalues --- 0.07123 0.07713 0.07875 0.08423 0.10454 Eigenvalues --- 0.10601 0.11990 0.12580 0.13358 0.14088 Eigenvalues --- 0.14293 0.14529 0.14645 0.14965 0.15154 Eigenvalues --- 0.15459 0.15589 0.15654 0.15854 0.16251 Eigenvalues --- 0.16483 0.16640 0.17351 0.18431 0.19041 Eigenvalues --- 0.19811 0.20624 0.20883 0.21174 0.21545 Eigenvalues --- 0.22154 0.22189 0.22624 0.23030 0.23419 Eigenvalues --- 0.23848 0.24008 0.24844 0.25777 0.26556 Eigenvalues --- 0.27348 0.28456 0.28667 0.30072 0.30339 Eigenvalues --- 0.30996 0.31229 0.32044 0.32453 0.33409 Eigenvalues --- 0.33748 0.34087 0.34337 0.34563 0.34704 Eigenvalues --- 0.34814 0.35308 0.35377 0.35461 0.35652 Eigenvalues --- 0.35815 0.36028 0.36159 0.36237 0.36544 Eigenvalues --- 0.37029 0.37605 0.37990 0.38413 0.39319 Eigenvalues --- 0.39926 0.41183 0.42295 0.42701 0.43090 Eigenvalues --- 0.43779 0.44989 0.45792 0.46736 0.46957 Eigenvalues --- 0.47363 0.47608 0.48185 0.48428 0.49192 Eigenvalues --- 0.50862 0.51271 0.52698 0.53957 0.56431 Eigenvalues --- 0.59667 0.63997 1.26090 Eigenvalue 1 is 7.60D-10 Eigenvector: D5 D6 D7 D64 D66 1 -0.30184 -0.29964 -0.26176 0.18452 0.16502 D59 D62 D68 D39 D57 1 0.15900 0.15893 0.15740 0.14561 0.13891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 231 230 229 228 227 RFO step: Lambda=-1.49548873D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.05915 0.05788 0.03944 0.42241 0.42112 Iteration 1 RMS(Cart)= 0.00012467 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 3.27944 0.00000 0.00001 -0.00001 0.00000 3.27944 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56284 0.00000 0.00001 0.00000 0.00000 2.56284 R4 2.53569 0.00000 0.00000 -0.00001 -0.00001 2.53569 R5 2.64896 -0.00001 -0.00001 -0.00001 -0.00002 2.64894 R6 1.83715 0.00000 -0.00001 -0.00002 -0.00002 1.83713 R7 2.55463 0.00001 0.00001 0.00000 0.00001 2.55464 R8 2.54389 0.00000 -0.00001 0.00001 0.00000 2.54389 R9 2.73068 0.00000 0.00001 -0.00001 0.00000 2.73069 R10 2.49389 -0.00001 -0.00001 0.00000 -0.00001 2.49387 R11 2.56898 0.00001 0.00001 0.00001 0.00002 2.56900 R12 2.49256 0.00000 0.00001 -0.00001 0.00000 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 -0.00001 0.00000 -0.00001 -0.00001 2.19087 R16 2.04184 0.00000 0.00000 0.00001 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 -0.00001 0.00001 0.00000 2.93608 R19 2.06152 0.00000 0.00000 -0.00001 -0.00001 2.06152 R20 2.06091 0.00000 0.00001 0.00001 0.00002 2.06094 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88414 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90146 R24 2.84626 0.00000 0.00001 0.00000 0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00001 0.00001 0.00002 2.58122 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78692 0.00001 0.00001 0.00001 0.00003 2.78694 R32 2.71388 0.00000 0.00000 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64399 0.00001 0.00001 0.00001 0.00002 2.64401 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04975 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00001 0.00001 2.04843 R39 2.64294 0.00000 0.00000 0.00000 0.00000 2.64294 R40 2.61951 0.00000 0.00000 -0.00001 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 -0.00001 2.63331 R44 2.63558 0.00000 -0.00001 0.00001 0.00001 2.63558 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 -0.00001 -0.00001 2.61780 R48 2.62740 0.00000 0.00001 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 -0.00001 -0.00002 2.61553 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86725 -0.00001 -0.00001 -0.00001 -0.00002 1.86722 A3 1.91280 0.00000 0.00001 0.00000 0.00001 1.91281 A4 2.10682 0.00000 0.00000 -0.00001 -0.00002 2.10680 A5 2.26126 0.00000 -0.00001 0.00001 0.00000 2.26126 A6 1.78636 0.00000 0.00000 -0.00001 -0.00001 1.78635 A7 1.78503 0.00000 0.00001 -0.00001 0.00000 1.78502 A8 1.95885 0.00000 0.00001 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00001 0.00001 2.01130 A10 2.12193 0.00000 0.00001 0.00000 0.00001 2.12194 A11 2.14995 0.00000 -0.00001 -0.00001 -0.00002 2.14992 A12 1.92927 -0.00001 -0.00001 0.00000 -0.00001 1.92926 A13 2.14403 0.00000 0.00002 0.00000 0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00001 0.00002 1.95485 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85570 0.00000 0.00001 0.00001 0.00002 1.85573 A18 1.92855 0.00000 -0.00001 -0.00003 -0.00005 1.92850 A19 1.91801 0.00000 0.00000 0.00002 0.00002 1.91804 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89862 A21 1.91663 0.00000 0.00002 0.00002 0.00003 1.91667 A22 1.92922 0.00000 0.00000 -0.00001 -0.00001 1.92922 A23 1.86682 0.00000 -0.00001 0.00000 -0.00001 1.86681 A24 1.91667 0.00000 0.00000 0.00000 -0.00001 1.91667 A25 1.90680 0.00000 0.00000 0.00002 0.00002 1.90682 A26 1.92702 0.00000 -0.00001 -0.00002 -0.00002 1.92699 A27 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A28 1.92728 0.00000 0.00001 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00001 0.00001 1.88482 A30 1.91556 0.00000 -0.00001 -0.00001 -0.00002 1.91554 A31 1.90361 0.00000 0.00001 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00001 0.00001 1.88923 A33 1.92021 0.00000 0.00000 -0.00001 -0.00001 1.92020 A34 1.92794 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00001 0.00002 1.92805 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 -0.00001 -0.00001 1.89503 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14172 0.00000 -0.00001 0.00001 0.00000 2.14172 A41 2.15700 0.00000 0.00002 -0.00002 0.00000 2.15700 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11200 0.00000 0.00000 0.00001 0.00001 2.11201 A44 2.24477 0.00000 -0.00001 -0.00001 -0.00001 2.24475 A45 1.99304 0.00000 0.00000 0.00000 -0.00001 1.99303 A46 2.08162 0.00000 0.00002 -0.00001 0.00000 2.08163 A47 2.20846 0.00000 -0.00001 0.00002 0.00001 2.20846 A48 2.11429 0.00000 0.00000 0.00001 0.00001 2.11430 A49 2.09034 0.00000 0.00001 -0.00001 0.00000 2.09034 A50 2.07856 0.00000 0.00000 0.00000 -0.00001 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 0.00000 -0.00001 -0.00001 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00001 2.09279 A57 2.09242 0.00000 -0.00002 0.00003 0.00001 2.09243 A58 2.09502 0.00000 0.00002 -0.00003 -0.00001 2.09501 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00001 0.00001 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00001 2.09273 A62 2.10035 0.00000 0.00000 -0.00001 -0.00001 2.10034 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A66 2.09788 0.00000 0.00000 0.00001 0.00001 2.09789 A67 2.14015 0.00000 0.00001 -0.00001 0.00000 2.14014 A68 2.04462 0.00000 0.00000 0.00000 -0.00001 2.04461 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 -0.00001 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00000 2.10242 A72 2.07115 0.00000 -0.00001 0.00000 -0.00001 2.07114 A73 2.07570 0.00000 0.00001 0.00000 0.00001 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A77 2.12021 0.00000 0.00000 0.00000 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0.00000 -3.13893 D30 0.92564 0.00000 -0.00003 0.00004 0.00001 0.92564 D31 3.05056 0.00000 -0.00003 0.00004 0.00001 3.05057 D32 -1.11673 0.00000 -0.00004 0.00003 -0.00001 -1.11674 D33 3.05490 0.00000 -0.00005 0.00003 -0.00002 3.05488 D34 -1.10337 0.00000 -0.00004 0.00003 -0.00001 -1.10337 D35 1.01253 0.00000 -0.00005 0.00002 -0.00003 1.01250 D36 -1.13290 0.00000 -0.00005 0.00001 -0.00005 -1.13294 D37 0.99203 0.00000 -0.00004 0.00000 -0.00004 0.99199 D38 3.10792 0.00000 -0.00005 -0.00001 -0.00006 3.10786 D39 -1.02885 0.00000 0.00001 0.00009 0.00009 -1.02876 D40 1.10300 0.00000 -0.00001 0.00007 0.00006 1.10306 D41 -3.11762 0.00000 0.00000 0.00008 0.00008 -3.11754 D42 3.13696 0.00000 -0.00001 0.00007 0.00006 3.13702 D43 -1.01438 0.00000 -0.00003 0.00006 0.00003 -1.01435 D44 1.04818 0.00000 -0.00002 0.00007 0.00005 1.04823 D45 1.03325 0.00000 -0.00001 0.00007 0.00006 1.03331 D46 -3.11809 0.00000 -0.00002 0.00005 0.00003 -3.11806 D47 -1.05552 0.00000 -0.00002 0.00006 0.00005 -1.05548 D48 -0.03565 0.00000 -0.00001 0.00004 0.00003 -0.03562 D49 -3.14105 0.00000 0.00000 0.00002 0.00002 -3.14103 D50 2.03798 0.00000 0.00001 0.00006 0.00007 2.03805 D51 -1.06742 0.00000 0.00002 0.00004 0.00006 -1.06736 D52 -2.13560 0.00000 0.00000 0.00006 0.00006 -2.13554 D53 1.04218 0.00000 0.00002 0.00004 0.00005 1.04223 D54 1.00223 0.00000 -0.00004 0.00007 0.00003 1.00226 D55 3.10029 0.00000 -0.00004 0.00007 0.00003 3.10031 D56 -1.08978 0.00000 -0.00004 0.00008 0.00004 -1.08974 D57 -1.13638 0.00000 -0.00004 0.00008 0.00004 -1.13634 D58 0.96167 0.00000 -0.00004 0.00008 0.00004 0.96171 D59 3.05479 0.00000 -0.00004 0.00009 0.00005 3.05484 D60 3.07980 0.00000 -0.00004 0.00008 0.00004 3.07984 D61 -1.10533 0.00000 -0.00004 0.00008 0.00004 -1.10529 D62 0.98779 0.00000 -0.00004 0.00009 0.00005 0.98784 D63 2.36333 0.00000 -0.00001 0.00010 0.00009 2.36342 D64 -0.79126 0.00000 -0.00002 0.00013 0.00011 -0.79116 D65 -1.77241 0.00000 -0.00002 0.00009 0.00007 -1.77234 D66 1.35618 0.00000 -0.00003 0.00012 0.00008 1.35626 D67 0.30347 0.00000 -0.00001 0.00008 0.00007 0.30354 D68 -2.85112 0.00000 -0.00002 0.00011 0.00008 -2.85104 D69 -0.01440 0.00000 0.00000 0.00004 0.00005 -0.01435 D70 3.13976 0.00000 0.00000 -0.00002 -0.00002 3.13974 D71 3.10201 0.00000 0.00001 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 -0.00007 -0.00007 -0.02708 D73 2.82954 0.00000 -0.00011 0.00000 -0.00011 2.82943 D74 -0.31133 0.00000 -0.00010 -0.00001 -0.00011 -0.31145 D75 -0.32520 0.00000 -0.00010 0.00006 -0.00004 -0.32523 D76 2.81711 0.00000 -0.00010 0.00006 -0.00004 2.81708 D77 3.12945 0.00000 0.00000 0.00002 0.00002 3.12946 D78 -0.03278 0.00000 0.00000 0.00005 0.00005 -0.03272 D79 -0.01286 0.00000 -0.00001 0.00002 0.00002 -0.01284 D80 3.10810 0.00000 0.00000 0.00006 0.00006 3.10816 D81 -3.13303 0.00000 0.00000 -0.00005 -0.00005 -3.13308 D82 0.00337 0.00000 0.00000 -0.00005 -0.00004 0.00333 D83 0.00926 0.00000 0.00000 -0.00005 -0.00005 0.00921 D84 -3.13752 0.00000 0.00000 -0.00005 -0.00005 -3.13756 D85 0.00727 0.00000 0.00001 0.00003 0.00004 0.00731 D86 3.13871 0.00000 -0.00002 -0.00001 -0.00003 3.13868 D87 -3.11393 0.00000 0.00001 0.00000 0.00000 -3.11393 D88 0.01750 0.00000 -0.00002 -0.00005 -0.00007 0.01743 D89 3.14006 0.00000 0.00005 -0.00002 0.00003 3.14008 D90 0.00202 0.00000 0.00000 -0.00006 -0.00006 0.00196 D91 0.00857 0.00000 0.00008 0.00002 0.00010 0.00866 D92 -3.12947 0.00000 0.00002 -0.00001 0.00001 -3.12946 D93 3.13959 0.00000 -0.00005 -0.00001 -0.00006 3.13953 D94 0.00024 0.00000 -0.00005 -0.00001 -0.00006 0.00018 D95 -0.00556 0.00000 0.00000 0.00003 0.00003 -0.00553 D96 3.13827 0.00000 0.00000 0.00002 0.00003 3.13830 D97 -0.00015 0.00000 0.00000 0.00003 0.00003 -0.00013 D98 -3.13653 0.00000 0.00000 0.00002 0.00002 -3.13651 D99 3.13919 0.00000 0.00000 0.00003 0.00003 3.13922 D100 0.00281 0.00000 0.00000 0.00003 0.00002 0.00284 D101 -3.10664 0.00000 0.00002 0.00000 0.00002 -3.10663 D102 0.02491 0.00000 0.00001 -0.00002 0.00000 0.02491 D103 0.00069 0.00000 0.00000 0.00002 0.00002 0.00072 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02617 0.00000 -0.00003 -0.00002 -0.00005 -0.02621 D106 3.10462 0.00000 -0.00004 -0.00003 -0.00006 3.10456 D107 -3.13261 0.00000 -0.00001 -0.00004 -0.00005 -3.13266 D108 -0.00182 0.00000 -0.00002 -0.00005 -0.00007 -0.00189 D109 3.14067 0.00000 0.00001 -0.00004 -0.00003 3.14063 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00920 0.00000 0.00001 -0.00002 -0.00001 0.00919 D112 -3.13053 0.00000 0.00001 0.00002 0.00003 -3.13051 D113 -3.14120 0.00000 0.00000 0.00005 0.00005 -3.14115 D114 -0.00108 0.00000 -0.00001 0.00001 0.00001 -0.00107 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13865 0.00000 0.00000 -0.00003 -0.00003 3.13862 D117 0.00037 0.00000 -0.00003 -0.00003 -0.00006 0.00031 D118 3.14134 0.00000 -0.00001 -0.00003 -0.00005 3.14130 D119 -3.13974 0.00000 -0.00002 0.00001 -0.00001 -3.13975 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13228 0.00000 0.00002 0.00004 0.00007 3.13235 D122 0.00130 0.00000 0.00003 0.00005 0.00009 0.00138 D123 -0.00870 0.00000 0.00001 0.00005 0.00006 -0.00864 D124 -3.13969 0.00000 0.00002 0.00006 0.00008 -3.13961 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000576 0.000006 NO RMS Displacement 0.000125 0.000004 NO Predicted change in Energy=-1.994992D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988631 7.924966 6.666603 2 9 0 -2.031986 10.800317 2.837553 3 9 0 2.387468 9.510072 -0.021595 4 8 0 1.075867 8.398476 4.442498 5 7 0 1.120440 11.153603 5.093045 6 7 0 2.125911 10.890621 5.957564 7 7 0 2.739865 12.499491 4.489816 8 7 0 -0.505238 7.357789 6.483415 9 7 0 3.779522 4.285373 11.994644 10 6 0 3.068490 11.722269 5.555672 11 6 0 1.508332 12.107618 4.226116 12 6 0 -0.107162 10.392497 5.135286 13 6 0 -0.066050 9.167906 4.179942 14 6 0 -1.360543 8.308886 4.362862 15 6 0 -1.357766 7.090914 3.428011 16 6 0 -1.491207 7.853003 5.792435 17 6 0 -2.205489 7.240582 8.035263 18 6 0 -0.886490 7.012452 7.763333 19 6 0 2.993179 4.750481 11.280885 20 6 0 0.113009 6.438062 8.683157 21 6 0 -0.104128 6.415747 10.065641 22 6 0 0.834590 5.860983 10.920524 23 6 0 2.016680 5.324787 10.398238 24 6 0 2.249236 5.351576 9.019387 25 6 0 1.301641 5.905113 8.172532 26 6 0 0.048616 9.657444 2.738921 27 6 0 1.174466 9.344446 1.979776 28 6 0 1.292117 9.826339 0.685995 29 6 0 0.322330 10.622902 0.099476 30 6 0 -0.806434 10.942151 0.845854 31 6 0 -0.921940 10.458341 2.137466 32 1 0 4.026303 11.774881 6.052966 33 1 0 0.868763 12.478452 3.437957 34 1 0 0.945606 7.984688 5.312510 35 1 0 -2.220473 8.939508 4.124968 36 1 0 -2.753355 7.027747 8.940915 37 1 0 -1.004812 6.851613 10.484367 38 1 0 0.662215 5.848937 11.990646 39 1 0 3.167424 4.938112 8.618034 40 1 0 1.476152 5.923418 7.103239 41 1 0 1.955949 8.733033 2.410344 42 1 0 0.450857 10.983205 -0.913898 43 1 0 -1.596882 11.561481 0.438941 44 1 0 -0.943438 11.045954 4.882863 45 1 0 -0.223563 10.055423 6.165937 46 1 0 -0.470005 6.482048 3.610058 47 1 0 -2.246744 6.478320 3.596138 48 1 0 -1.352055 7.410981 2.383659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883076 0.000000 3 F 8.726224 5.419505 0.000000 4 O 4.657359 4.243046 4.783730 0.000000 5 N 5.457531 3.892280 5.519610 2.831240 0.000000 6 N 5.954526 5.199108 6.142041 3.099807 1.351860 7 N 7.647244 5.328014 5.423435 4.425998 2.190397 8 N 2.553917 5.241590 7.437420 2.783569 4.357081 9 N 9.351072 12.651894 13.176694 9.014559 10.093333 10 C 7.234804 5.852609 6.038502 4.032034 2.081419 11 C 6.608573 4.021318 5.056003 3.740532 1.346169 12 C 4.091027 3.025036 5.796143 2.419841 1.445016 13 C 4.033592 2.886465 4.877472 1.401760 2.486867 14 C 2.846979 2.997437 5.891849 2.439356 3.844588 15 C 3.720731 3.816134 5.637276 2.943038 5.041754 16 C 1.735404 4.208376 7.182823 2.951227 4.266592 17 C 1.718989 6.302222 9.547711 5.001597 5.918630 18 C 2.540570 6.318496 8.806930 4.098762 5.320465 19 C 8.194572 11.538746 12.278707 7.984202 9.099258 20 C 3.987173 7.602720 9.507003 4.770064 6.011668 21 C 4.706545 8.671006 10.841366 6.078102 6.976644 22 C 6.080534 9.896903 11.638609 6.961458 7.877376 23 C 6.763074 10.175317 11.235079 6.767830 7.932428 24 C 6.292312 9.286157 9.952464 5.622127 7.096046 25 C 4.975346 7.971078 9.017674 4.492325 6.087916 26 C 5.258615 2.375877 3.621104 2.354235 2.988176 27 C 6.427492 3.624456 2.346122 2.639997 3.601168 28 C 7.596558 4.077683 1.341828 4.024534 4.605778 29 C 7.833803 3.615432 2.349010 4.937381 5.084717 30 C 6.909885 2.342853 3.606151 4.790531 4.668638 31 C 5.585901 1.356198 4.063611 3.680686 3.659255 32 H 8.025440 6.927592 6.686960 4.764325 3.122736 33 H 6.785121 3.404551 4.804814 4.206923 2.134920 34 H 4.161172 4.787403 5.732228 0.972167 3.181313 35 H 2.842405 2.270589 6.225162 3.355502 4.123237 36 H 2.456186 7.211357 10.626220 6.064452 6.843615 37 H 4.434293 8.667244 11.355624 6.574663 7.217352 38 H 6.781151 10.749604 12.675738 7.977831 8.713573 39 H 7.115223 9.737211 9.805831 5.812386 7.432901 40 H 4.912345 7.367988 8.028564 3.655910 5.614468 41 H 6.574008 4.512183 2.589271 2.239670 3.708654 42 H 8.868308 4.502371 2.591677 5.980170 6.046547 43 H 7.344724 2.553826 4.505043 5.759918 5.404709 44 H 4.135832 2.329928 6.124343 3.358668 2.077344 45 H 3.526346 3.860492 6.737985 2.721072 2.040451 46 H 4.215206 4.656608 5.524761 2.599110 5.152882 47 H 3.474326 4.393316 6.614788 3.929766 5.952892 48 H 4.613694 3.486535 4.916855 3.332982 5.240345 6 7 8 9 10 6 N 0.000000 7 N 2.262673 0.000000 8 N 4.436255 6.398611 0.000000 9 N 9.100003 11.174751 7.627093 0.000000 10 C 1.319701 1.359455 5.716723 9.862725 0.000000 11 C 2.204631 1.319005 5.631229 11.255925 2.085739 12 C 2.431230 3.600225 3.344453 9.972666 3.468398 13 C 3.306415 4.366766 2.962329 9.984844 4.271153 14 C 4.622098 5.864353 2.476464 10.042560 5.717544 15 C 5.742161 6.868094 3.183319 10.375451 6.750417 16 C 4.726302 6.417837 1.301855 8.886842 5.984823 17 C 6.033294 8.042564 2.304957 7.760819 7.351785 18 C 5.232166 7.346698 1.379421 6.863863 6.534372 19 C 8.172590 10.306791 6.484805 1.159358 9.021616 20 C 5.595169 7.824667 2.463127 5.389186 6.814607 21 C 6.471002 8.728692 3.725678 4.831385 7.652744 22 C 7.183017 9.436835 4.870678 3.508404 8.253885 23 C 7.121097 9.322490 5.081241 2.595478 8.092250 24 C 6.330165 8.476463 4.247726 3.511512 7.297549 25 C 5.517317 7.688739 2.868483 4.834459 6.618837 26 C 4.024368 4.287854 4.429040 11.333455 4.617059 27 C 4.372494 4.324938 5.201055 11.518599 4.693443 28 C 5.442182 4.869370 6.552427 12.836472 5.519402 29 C 6.135289 5.351743 7.218068 13.914434 6.206455 30 C 5.893291 5.317894 6.687336 13.770955 6.148659 31 C 4.906058 4.807146 5.354842 12.544849 5.404181 32 H 2.098216 2.150215 6.342779 9.563323 1.080498 33 H 3.232653 2.146596 6.114236 12.199014 3.145685 34 H 3.202133 4.927437 1.966969 8.146590 4.305261 35 H 5.104537 6.116498 3.317550 10.935845 6.145226 36 H 6.901406 8.940230 3.346978 7.715203 8.209280 37 H 6.826929 9.047418 4.063670 5.635279 8.037855 38 H 7.997441 10.237624 5.828308 3.487456 9.038533 39 H 6.602667 8.625512 4.888750 3.493168 7.443966 40 H 5.138858 7.188302 2.523392 5.649296 6.209442 41 H 4.155338 4.373206 4.953649 10.722215 4.479549 42 H 7.073285 6.061255 8.293249 14.918827 7.018088 43 H 6.690622 6.008063 7.443008 14.675889 6.926217 44 H 3.255766 3.979193 4.044298 10.889868 4.123790 45 H 2.502199 4.191033 2.730817 9.126444 3.740109 46 H 5.628950 6.876545 3.004054 9.653245 6.615608 47 H 6.645663 7.868889 3.484634 10.566920 7.719487 48 H 6.080866 6.860950 4.186636 11.334617 6.941908 11 12 13 14 15 11 C 0.000000 12 C 2.525481 0.000000 13 C 3.335074 1.553704 0.000000 14 C 4.762301 2.551282 1.564317 0.000000 15 C 5.832564 3.921639 2.558872 1.535386 0.000000 16 C 5.436206 2.965882 2.521939 1.506181 2.487788 17 C 7.210417 4.769424 4.811993 3.916853 4.686983 18 C 6.648895 4.351861 4.261432 3.669969 4.361568 19 C 10.300583 8.900160 8.904826 8.914942 9.277715 20 C 7.345476 5.317276 5.269066 4.933183 5.495995 21 C 8.312489 6.334268 6.497483 6.138749 6.788637 22 C 9.180930 7.408812 7.561900 7.335787 7.902968 23 C 9.184786 7.608617 7.600956 7.532347 7.942931 24 C 8.316760 6.785996 6.583704 6.592376 6.877445 25 C 7.354453 5.598768 5.334526 5.232488 5.566781 26 C 3.216500 2.511401 1.526216 2.538015 3.006631 27 C 3.576679 3.563457 2.531951 3.630118 3.686189 28 C 4.217041 4.698373 3.806023 4.781069 4.692876 29 C 4.543142 5.059341 4.349489 5.134509 5.135835 30 C 4.259416 4.380677 3.848669 4.428371 4.669425 31 C 3.603997 3.107270 2.563100 3.124887 3.632495 32 H 3.128622 4.454060 5.201143 6.624778 7.603824 33 H 1.080630 2.860868 3.519109 4.817731 5.829502 34 H 4.300635 2.633870 1.925140 2.515006 3.107361 35 H 4.893990 2.756448 2.167193 1.092592 2.155762 36 H 8.136116 5.727712 5.871009 4.953767 5.687158 37 H 8.550275 6.477369 6.781760 6.302620 7.069230 38 H 10.008742 8.260256 8.517806 8.265953 8.884906 39 H 8.569909 7.252776 6.931318 7.069023 7.214447 40 H 6.820792 5.133458 4.631496 4.609443 4.785545 41 H 3.858135 3.799415 2.721960 3.871866 3.835741 42 H 5.366777 6.103519 5.432283 6.186868 6.105179 43 H 4.927810 5.063738 4.697630 5.102194 5.383092 44 H 2.751295 1.090908 2.188829 2.817076 4.234454 45 H 3.312684 1.090601 2.180981 2.755757 4.191774 46 H 5.995030 4.213026 2.775208 2.167282 1.091779 47 H 6.796062 4.718852 3.511427 2.173520 1.092620 48 H 5.799557 4.243895 2.822627 2.173373 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226353 1.365924 0.000000 19 C 7.736824 6.615196 5.704517 0.000000 20 C 3.596087 2.537566 1.474788 4.229834 0.000000 21 C 4.716988 3.036199 2.503751 3.720650 1.399609 22 C 5.972836 4.412494 3.775692 2.454095 2.420642 23 C 6.317481 5.203906 4.268411 1.436121 2.793716 24 C 5.537262 4.937755 3.764168 2.455431 2.420118 25 C 4.154412 3.755300 2.486274 3.722410 1.399149 26 C 3.866653 6.242872 5.754574 10.281726 6.760363 27 C 4.885344 7.247018 6.567745 10.531993 7.383027 28 C 6.141391 8.539972 7.921679 11.870536 8.765005 29 C 6.585669 8.989253 8.557529 12.909015 9.551769 30 C 5.872003 8.206496 7.956159 12.714705 9.086007 31 C 4.524451 6.839992 6.597409 11.467779 7.751119 32 H 6.774357 7.957675 7.052774 8.817067 7.121335 33 H 5.701561 7.617186 7.187973 11.213662 8.035521 34 H 2.487112 4.230423 3.210662 7.090427 3.800859 35 H 2.119615 4.263447 4.327904 9.794757 5.699075 36 H 3.490986 1.079657 2.207287 6.609391 2.937721 37 H 4.822198 2.755184 2.728350 4.586188 2.159839 38 H 6.860854 5.079907 4.649992 2.672782 3.404141 39 H 6.179275 5.874452 4.633316 2.675134 3.403460 40 H 3.774484 4.019710 2.683989 4.596725 2.149223 41 H 4.908755 7.154348 6.300345 9.778704 6.929033 42 H 7.651449 10.057379 9.635856 13.929213 10.624308 43 H 6.513361 8.760404 8.651303 13.601696 9.855975 44 H 3.364863 5.100123 4.956762 9.801256 6.065557 45 H 2.568478 3.917364 3.500117 8.040680 4.419839 46 H 2.772209 4.813493 4.207669 8.592645 5.106679 47 H 2.698946 4.504285 4.416005 9.460315 5.607836 48 H 3.440131 5.718218 5.414469 10.252802 6.540387 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408037 1.399151 0.000000 24 C 2.786651 2.423848 1.398581 0.000000 25 C 2.412632 2.787748 2.408698 1.386183 0.000000 26 C 8.013286 9.053700 9.017224 7.926379 6.721174 27 C 8.694440 9.601406 9.366829 8.164207 7.084872 28 C 10.077668 10.985397 10.729241 9.507103 8.451292 29 C 10.826193 11.833569 11.704928 10.538722 9.401639 30 C 10.294952 11.402201 11.435593 10.363315 9.137611 31 C 8.936853 10.067930 10.160178 9.137628 7.880242 32 H 7.866532 8.297851 8.032663 7.294962 6.809589 33 H 9.034882 9.989037 10.046798 9.156988 8.112482 34 H 5.114271 5.997688 5.838399 4.730081 3.554028 35 H 6.792634 8.061656 8.388897 7.537035 6.164058 36 H 2.942441 4.260697 5.270398 5.276516 4.277114 37 H 1.084686 2.134240 3.386448 3.871060 3.400025 38 H 2.148069 1.083984 2.155243 3.405053 3.871694 39 H 3.870661 3.405181 2.154728 1.084023 2.148188 40 H 3.393449 3.871325 3.392278 2.143895 1.083594 41 H 8.259376 9.051479 8.684830 7.429651 6.451981 42 H 11.904618 12.901083 12.744956 11.559393 10.443852 43 H 11.017270 12.176670 12.293973 11.268522 10.010212 44 H 7.000317 8.154671 8.480177 7.728515 6.503118 45 H 5.335653 6.427994 6.731268 6.031840 4.855691 46 H 6.466282 7.451885 7.321355 6.158983 4.928260 47 H 6.815364 7.970091 8.110240 7.134075 5.819191 48 H 7.846060 8.947735 8.940585 7.825812 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393488 0.000000 28 C 2.406102 1.385616 0.000000 29 C 2.823774 2.428191 1.385282 0.000000 30 C 2.442393 2.786109 2.382123 1.390362 0.000000 31 C 1.394691 2.379190 2.721809 2.393468 1.384079 32 H 5.593606 5.534516 6.330637 7.105668 7.152818 33 H 3.019831 3.470121 3.845286 3.858382 3.447535 34 H 3.197822 3.606721 4.991632 5.875744 5.636244 35 H 2.754146 4.036265 4.995127 5.050173 4.094225 36 H 7.295962 8.321798 9.609456 10.027762 9.200167 37 H 8.305079 9.126420 10.494426 11.127888 10.472478 38 H 10.023754 10.615955 12.000484 12.818197 12.341156 39 H 8.158617 8.213047 9.504145 10.629075 10.594660 40 H 5.918453 6.168008 7.513167 8.512881 8.339829 41 H 2.144859 1.081633 2.146944 3.403003 3.867634 42 H 3.906728 3.403305 2.146093 1.083173 2.163144 43 H 3.409241 3.869080 3.379063 2.163224 1.083492 44 H 2.740186 3.975998 4.909060 4.966078 4.040666 45 H 3.460767 4.470338 5.690301 6.117351 5.424879 46 H 3.333315 3.681770 4.779069 5.486224 5.257997 47 H 4.013766 4.746786 5.674654 6.000361 5.437310 48 H 2.671083 3.206979 3.963290 4.282230 3.889950 31 32 33 34 35 31 C 0.000000 32 H 6.445892 0.000000 33 H 2.996454 4.159729 0.000000 34 H 4.437070 4.940094 4.869678 0.000000 35 H 2.818370 7.125919 4.747577 3.513686 0.000000 36 H 7.836452 8.765802 8.550582 5.269095 5.208851 37 H 9.093191 8.317932 9.209968 5.642348 6.802874 38 H 10.992784 9.038248 10.823198 7.017068 8.929188 39 H 9.444236 7.352459 9.432591 5.014438 8.076400 40 H 7.139697 6.468845 7.534699 2.781551 5.624227 41 H 3.366511 5.177634 4.033128 3.162812 4.519410 42 H 3.386867 7.870690 4.620503 6.928494 6.058289 43 H 2.134818 7.948775 3.989277 6.558152 4.566224 44 H 2.807660 5.157403 2.724679 3.622766 2.577273 45 H 4.108364 4.585920 3.808690 2.526507 3.065693 46 H 4.264233 7.361974 6.146444 2.675860 3.060781 47 H 4.441103 8.569753 6.762616 3.925070 2.517498 48 H 3.087396 7.837995 5.632303 3.766504 2.474409 36 37 38 39 40 36 H 0.000000 37 H 2.338947 0.000000 38 H 4.728273 2.460327 0.000000 39 H 6.287006 4.955021 4.298859 0.000000 40 H 4.741869 4.295201 4.955279 2.475042 0.000000 41 H 8.230060 8.803164 10.088307 7.375941 5.490665 42 H 11.091886 12.211039 13.890019 11.609505 9.535573 43 H 9.704418 11.110535 13.083522 11.552713 9.254413 44 H 5.990790 6.998080 8.950289 8.255690 6.084806 45 H 4.823605 5.433561 7.239223 6.610480 4.565198 46 H 5.824904 6.904978 8.480389 6.379220 4.037562 47 H 5.396774 7.009240 8.906511 7.543533 5.144670 48 H 6.716257 8.127419 9.939389 8.087534 5.699652 41 42 43 44 45 41 H 0.000000 42 H 4.287092 0.000000 43 H 4.950672 2.521469 0.000000 44 H 4.457510 5.962418 4.521194 0.000000 45 H 4.539104 7.172146 6.078873 1.773598 0.000000 46 H 3.520157 6.447835 6.093150 4.761661 4.400257 47 H 4.914515 6.921809 6.019031 4.921132 4.846936 48 H 3.562503 5.185089 4.590045 4.430126 4.751020 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773410 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329262 0.0729466 0.0654515 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6090690957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5666190580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000046 -0.000054 0.000051 Rot= 1.000000 0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2381 857. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2855 2448. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.59D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001607 0.000001740 0.000002648 2 9 -0.000000815 0.000002321 0.000002752 3 9 0.000002027 -0.000001905 -0.000002655 4 8 0.000005371 0.000004105 -0.000003782 5 7 0.000001896 -0.000000833 -0.000001840 6 7 -0.000000890 0.000007030 -0.000001974 7 7 0.000001335 -0.000001182 0.000007848 8 7 -0.000003687 -0.000002833 0.000000855 9 7 0.000005440 -0.000004268 0.000000886 10 6 0.000011045 -0.000000926 0.000001181 11 6 -0.000007148 -0.000003859 0.000001937 12 6 -0.000003300 -0.000001640 -0.000002794 13 6 -0.000002044 0.000000248 -0.000000075 14 6 -0.000004221 0.000000636 -0.000001110 15 6 0.000003218 0.000000173 -0.000001399 16 6 0.000005725 0.000000105 0.000000497 17 6 0.000003827 -0.000005741 -0.000001504 18 6 0.000001159 0.000004141 0.000003227 19 6 -0.000008303 0.000001349 0.000002352 20 6 -0.000000216 -0.000003567 -0.000001838 21 6 -0.000002139 -0.000002278 -0.000006033 22 6 0.000003470 0.000001053 0.000004735 23 6 0.000000723 -0.000003648 -0.000008451 24 6 0.000001603 -0.000001524 -0.000001360 25 6 -0.000006764 0.000003478 0.000000427 26 6 -0.000007233 0.000003328 0.000000547 27 6 -0.000000093 0.000002190 0.000001722 28 6 0.000001569 0.000001412 0.000004870 29 6 -0.000000354 0.000004530 -0.000000409 30 6 -0.000001325 0.000001099 -0.000002455 31 6 0.000004723 -0.000002377 0.000004204 32 1 -0.000001346 -0.000001909 -0.000001345 33 1 0.000000456 -0.000000422 -0.000000216 34 1 -0.000001592 -0.000003942 0.000004594 35 1 0.000002164 0.000000110 0.000001126 36 1 -0.000000874 0.000000208 0.000000356 37 1 0.000000542 0.000000498 -0.000000344 38 1 0.000000611 -0.000002375 -0.000002465 39 1 -0.000000918 -0.000001439 0.000000271 40 1 0.000000790 0.000000332 0.000000775 41 1 0.000000808 0.000000135 -0.000000390 42 1 -0.000000078 0.000001545 -0.000000819 43 1 -0.000000622 0.000000349 -0.000000419 44 1 -0.000001121 0.000003166 0.000000764 45 1 0.000002238 -0.000000292 -0.000003881 46 1 -0.000000391 -0.000000224 -0.000000354 47 1 -0.000002356 -0.000000467 0.000000253 48 1 -0.000001301 0.000002368 -0.000000912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011045 RMS 0.000002985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006128 RMS 0.000001873 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= 1.18D-09 DEPred=-1.99D-09 R=-5.91D-01 Trust test=-5.91D-01 RLast= 6.82D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00250 0.00280 0.00337 0.00419 Eigenvalues --- 0.00607 0.00682 0.00800 0.01052 0.01362 Eigenvalues --- 0.01508 0.01575 0.01724 0.01765 0.01832 Eigenvalues --- 0.01920 0.01956 0.02006 0.02043 0.02121 Eigenvalues --- 0.02145 0.02195 0.02212 0.02286 0.02306 Eigenvalues --- 0.02408 0.02494 0.02565 0.02653 0.02887 Eigenvalues --- 0.02974 0.03118 0.03664 0.03760 0.04288 Eigenvalues --- 0.04391 0.04567 0.04917 0.04957 0.05300 Eigenvalues --- 0.05333 0.05512 0.05774 0.06314 0.06427 Eigenvalues --- 0.07304 0.07383 0.07912 0.08454 0.10068 Eigenvalues --- 0.11032 0.12006 0.12700 0.13672 0.13859 Eigenvalues --- 0.14150 0.14531 0.14737 0.14960 0.15174 Eigenvalues --- 0.15443 0.15507 0.15681 0.15894 0.16070 Eigenvalues --- 0.16459 0.16598 0.17489 0.17742 0.19607 Eigenvalues --- 0.19811 0.20566 0.20914 0.21071 0.21433 Eigenvalues --- 0.22003 0.22332 0.22639 0.23184 0.23302 Eigenvalues --- 0.23453 0.24066 0.24852 0.25875 0.26734 Eigenvalues --- 0.27423 0.27923 0.28702 0.29399 0.30341 Eigenvalues --- 0.31167 0.31443 0.31958 0.32356 0.33536 Eigenvalues --- 0.33776 0.34047 0.34433 0.34458 0.34618 Eigenvalues --- 0.34734 0.35057 0.35412 0.35518 0.35661 Eigenvalues --- 0.35719 0.35869 0.36114 0.36314 0.36524 Eigenvalues --- 0.36872 0.37274 0.37865 0.38554 0.39221 Eigenvalues --- 0.40011 0.41263 0.42313 0.42465 0.42855 Eigenvalues --- 0.43673 0.44805 0.45856 0.46181 0.47181 Eigenvalues --- 0.47350 0.47597 0.48269 0.48608 0.49587 Eigenvalues --- 0.50606 0.51042 0.52357 0.53709 0.56458 Eigenvalues --- 0.59727 0.63690 1.26443 Eigenvalue 1 is 4.58D-08 Eigenvector: D75 D73 D76 D58 D74 1 -0.26603 -0.25420 -0.23662 0.23386 -0.22479 D61 D57 D59 D60 D62 1 0.21532 0.21285 0.21021 0.19431 0.19167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 232 231 230 229 228 RFO step: Lambda=-1.81828746D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.02639 -0.03980 0.28681 0.08464 0.69475 Iteration 1 RMS(Cart)= 0.00028347 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 3.27944 0.00000 0.00001 0.00000 0.00002 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56284 0.00000 0.00000 0.00002 0.00002 2.56286 R4 2.53569 0.00000 0.00001 -0.00001 0.00000 2.53569 R5 2.64894 0.00000 0.00001 0.00000 0.00000 2.64895 R6 1.83713 0.00001 0.00002 0.00000 0.00002 1.83714 R7 2.55464 0.00000 0.00000 -0.00002 -0.00002 2.55462 R8 2.54389 -0.00001 -0.00001 0.00000 -0.00001 2.54389 R9 2.73069 0.00000 0.00001 -0.00001 0.00000 2.73068 R10 2.49387 0.00000 0.00000 0.00001 0.00000 2.49388 R11 2.56900 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49256 0.00001 0.00001 0.00000 0.00001 2.49257 R13 2.46015 0.00000 -0.00001 0.00000 -0.00001 2.46014 R14 2.60673 0.00000 0.00000 0.00001 0.00002 2.60674 R15 2.19087 0.00001 0.00001 0.00000 0.00000 2.19087 R16 2.04184 0.00000 -0.00001 0.00000 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00001 0.00001 2.04210 R18 2.93608 0.00000 -0.00001 0.00002 0.00001 2.93609 R19 2.06152 0.00000 0.00001 0.00000 0.00001 2.06153 R20 2.06094 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95613 0.00000 0.00000 -0.00003 -0.00003 2.95610 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00001 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00002 0.00002 2.84629 R25 2.06470 0.00000 -0.00001 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06475 0.00000 0.00001 0.00000 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00001 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 -0.00001 0.00001 0.00000 2.78694 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64488 0.00000 -0.00001 0.00001 0.00000 2.64488 R34 2.64401 0.00000 -0.00002 0.00001 -0.00001 2.64400 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00001 0.00000 0.00001 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00001 -0.00001 0.00000 2.63331 R44 2.63558 0.00000 -0.00001 -0.00001 -0.00002 2.63556 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61780 0.00000 0.00001 -0.00001 0.00000 2.61780 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61553 0.00000 0.00001 -0.00001 0.00000 2.61553 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86722 0.00000 0.00001 0.00000 0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00001 0.00001 1.91282 A4 2.10680 0.00000 0.00001 0.00000 0.00000 2.10681 A5 2.26126 0.00000 -0.00001 -0.00001 -0.00002 2.26124 A6 1.78635 0.00001 0.00001 -0.00001 0.00000 1.78635 A7 1.78502 0.00000 0.00001 -0.00001 0.00000 1.78503 A8 1.95885 0.00000 0.00001 0.00000 0.00001 1.95886 A9 2.01130 -0.00001 -0.00001 0.00001 0.00000 2.01129 A10 2.12194 0.00000 0.00000 -0.00002 -0.00001 2.12193 A11 2.14992 0.00000 0.00001 0.00000 0.00001 2.14994 A12 1.92926 0.00000 -0.00001 0.00000 -0.00001 1.92925 A13 2.14404 0.00000 0.00001 0.00001 0.00001 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 0.00000 2.20988 A15 1.95485 0.00000 -0.00001 0.00001 0.00000 1.95486 A16 1.90602 0.00000 0.00000 0.00001 0.00001 1.90603 A17 1.85573 0.00000 -0.00002 0.00000 -0.00002 1.85571 A18 1.92850 0.00000 0.00003 0.00003 0.00006 1.92857 A19 1.91804 0.00000 -0.00002 -0.00006 -0.00007 1.91796 A20 1.89862 0.00000 0.00001 0.00000 0.00001 1.89863 A21 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0.00004 -1.77231 D66 1.35626 0.00000 -0.00011 0.00003 -0.00009 1.35618 D67 0.30354 0.00000 -0.00006 0.00009 0.00003 0.30357 D68 -2.85104 0.00000 -0.00010 0.00001 -0.00009 -2.85113 D69 -0.01435 0.00000 -0.00005 0.00002 -0.00003 -0.01438 D70 3.13974 0.00000 0.00002 0.00002 0.00003 3.13977 D71 3.10201 0.00000 0.00001 0.00002 0.00004 3.10205 D72 -0.02708 0.00000 0.00007 0.00002 0.00009 -0.02698 D73 2.82943 0.00000 -0.00003 0.00023 0.00020 2.82963 D74 -0.31145 0.00000 -0.00002 0.00021 0.00019 -0.31126 D75 -0.32523 0.00000 -0.00010 0.00024 0.00014 -0.32509 D76 2.81708 0.00000 -0.00009 0.00021 0.00013 2.81720 D77 3.12946 0.00000 -0.00001 -0.00006 -0.00007 3.12939 D78 -0.03272 0.00000 -0.00005 -0.00003 -0.00008 -0.03280 D79 -0.01284 0.00000 -0.00002 -0.00004 -0.00005 -0.01289 D80 3.10816 0.00000 -0.00006 -0.00001 -0.00006 3.10810 D81 -3.13308 0.00000 0.00004 0.00004 0.00008 -3.13300 D82 0.00333 0.00000 0.00004 0.00006 0.00010 0.00343 D83 0.00921 0.00000 0.00005 0.00002 0.00007 0.00928 D84 -3.13756 0.00000 0.00005 0.00003 0.00008 -3.13748 D85 0.00731 0.00000 -0.00003 0.00003 0.00000 0.00731 D86 3.13868 0.00000 0.00001 0.00001 0.00002 3.13870 D87 -3.11393 0.00000 0.00001 0.00000 0.00001 -3.11393 D88 0.01743 0.00000 0.00004 -0.00002 0.00003 0.01746 D89 3.14008 0.00000 0.00002 -0.00004 -0.00002 3.14007 D90 0.00196 0.00000 0.00005 0.00000 0.00005 0.00201 D91 0.00866 0.00000 -0.00002 -0.00002 -0.00004 0.00862 D92 -3.12946 0.00000 0.00002 0.00001 0.00003 -3.12944 D93 3.13953 0.00000 0.00001 0.00002 0.00003 3.13956 D94 0.00018 0.00000 0.00002 0.00000 0.00002 0.00020 D95 -0.00553 0.00000 -0.00003 -0.00001 -0.00004 -0.00557 D96 3.13830 0.00000 -0.00001 -0.00003 -0.00004 3.13826 D97 -0.00013 0.00000 -0.00002 0.00000 -0.00002 -0.00015 D98 -3.13651 0.00000 -0.00003 -0.00001 -0.00004 -3.13655 D99 3.13922 0.00000 -0.00004 0.00002 -0.00002 3.13921 D100 0.00284 0.00000 -0.00004 0.00001 -0.00003 0.00281 D101 -3.10663 0.00000 0.00000 -0.00002 -0.00002 -3.10664 D102 0.02491 0.00000 0.00002 0.00000 0.00002 0.02493 D103 0.00072 0.00000 -0.00003 -0.00002 -0.00004 0.00067 D104 3.13225 0.00000 -0.00001 0.00000 -0.00001 3.13224 D105 -0.02621 0.00000 0.00001 0.00001 0.00003 -0.02619 D106 3.10456 0.00000 0.00003 0.00002 0.00005 3.10460 D107 -3.13266 0.00000 0.00004 0.00001 0.00005 -3.13260 D108 -0.00189 0.00000 0.00005 0.00002 0.00007 -0.00181 D109 3.14063 0.00000 0.00004 0.00004 0.00008 3.14071 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00919 0.00000 0.00002 0.00002 0.00004 0.00923 D112 -3.13051 0.00000 -0.00002 -0.00001 -0.00003 -3.13054 D113 -3.14115 0.00000 -0.00005 -0.00002 -0.00007 -3.14122 D114 -0.00107 0.00000 -0.00001 0.00000 -0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13862 0.00000 0.00003 0.00004 0.00007 3.13869 D117 0.00031 0.00000 0.00003 -0.00001 0.00002 0.00033 D118 3.14130 0.00000 0.00003 0.00002 0.00006 3.14135 D119 -3.13975 0.00000 -0.00001 -0.00003 -0.00004 -3.13979 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13235 0.00000 -0.00004 0.00000 -0.00005 3.13231 D122 0.00138 0.00000 -0.00006 -0.00001 -0.00006 0.00132 D123 -0.00864 0.00000 -0.00005 -0.00003 -0.00008 -0.00872 D124 -3.13961 0.00000 -0.00006 -0.00004 -0.00010 -3.13971 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001402 0.000006 NO RMS Displacement 0.000283 0.000004 NO Predicted change in Energy=-4.169669D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988485 7.925059 6.666758 2 9 0 -2.032036 10.800340 2.837409 3 9 0 2.387447 9.509878 -0.021615 4 8 0 1.075945 8.398776 4.442546 5 7 0 1.120396 11.153912 5.092892 6 7 0 2.125846 10.891019 5.957446 7 7 0 2.739851 12.499686 4.489505 8 7 0 -0.505097 7.357876 6.483535 9 7 0 3.779189 4.284735 11.994850 10 6 0 3.068457 11.722581 5.555444 11 6 0 1.508305 12.107810 4.225846 12 6 0 -0.107195 10.392796 5.135166 13 6 0 -0.066035 9.168100 4.179946 14 6 0 -1.360461 8.309037 4.362993 15 6 0 -1.357695 7.091055 3.428154 16 6 0 -1.491051 7.853154 5.792585 17 6 0 -2.205357 7.240574 8.035376 18 6 0 -0.886355 7.012470 7.763442 19 6 0 2.992944 4.749929 11.281040 20 6 0 0.113096 6.437977 8.683252 21 6 0 -0.104207 6.415393 10.065706 22 6 0 0.834407 5.860469 10.920595 23 6 0 2.016564 5.324376 10.398343 24 6 0 2.249312 5.351481 9.019531 25 6 0 1.301817 5.905195 8.172673 26 6 0 0.048585 9.657508 2.738883 27 6 0 1.174465 9.344495 1.979787 28 6 0 1.292107 9.826238 0.685950 29 6 0 0.322273 10.622669 0.099325 30 6 0 -0.806515 10.941942 0.845657 31 6 0 -0.921984 10.458305 2.137339 32 1 0 4.026272 11.775198 6.052722 33 1 0 0.868753 12.478563 3.437630 34 1 0 0.945665 7.984915 5.312529 35 1 0 -2.220422 8.939627 4.125139 36 1 0 -2.753244 7.027727 8.941013 37 1 0 -1.004939 6.851181 10.484412 38 1 0 0.661902 5.848196 11.990692 39 1 0 3.167569 4.938131 8.618219 40 1 0 1.476505 5.923770 7.103415 41 1 0 1.955973 8.733161 2.410422 42 1 0 0.450758 10.982807 -0.914114 43 1 0 -1.597025 11.561129 0.438646 44 1 0 -0.943493 11.046234 4.882732 45 1 0 -0.223565 10.055752 6.165826 46 1 0 -0.469804 6.482328 3.610041 47 1 0 -2.246550 6.478331 3.596479 48 1 0 -1.352251 7.411119 2.383798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883231 0.000000 3 F 8.726203 5.419514 0.000000 4 O 4.657373 4.243055 4.783651 0.000000 5 N 5.457605 3.892306 5.519642 2.831201 0.000000 6 N 5.954530 5.199119 6.142080 3.099756 1.351849 7 N 7.647319 5.328048 5.423407 4.425861 2.190392 8 N 2.553915 5.241787 7.437398 2.783667 4.357293 9 N 9.351040 12.652358 13.177044 9.014997 10.094147 10 C 7.234829 5.852629 6.038494 4.031913 2.081413 11 C 6.608674 4.021349 5.055993 3.740431 1.346166 12 C 4.091128 3.025027 5.796134 2.419847 1.445014 13 C 4.033621 2.886480 4.877448 1.401762 2.486873 14 C 2.846970 2.997501 5.891826 2.439355 3.844570 15 C 3.720698 3.816086 5.637171 2.943082 5.041736 16 C 1.735413 4.208519 7.182784 2.951233 4.266641 17 C 1.718990 6.302447 9.547706 5.001680 5.918874 18 C 2.540568 6.318730 8.806925 4.098880 5.320755 19 C 8.194543 11.539185 12.278996 7.984608 9.100034 20 C 3.987163 7.603005 9.507047 4.770262 6.012103 21 C 4.706485 8.671364 10.841504 6.078363 6.977256 22 C 6.080474 9.897308 11.638817 6.961786 7.878099 23 C 6.763046 10.175709 11.235279 6.768176 7.933121 24 C 6.292326 9.286476 9.952571 5.622419 7.096559 25 C 4.975372 7.971327 9.017687 4.492529 6.088267 26 C 5.258648 2.375869 3.621107 2.354218 2.988204 27 C 6.427492 3.624451 2.346121 2.639938 3.601157 28 C 7.596579 4.077692 1.341828 4.024474 4.605794 29 C 7.833862 3.615445 2.349015 4.937336 5.084774 30 C 6.909977 2.342867 3.606156 4.790507 4.668717 31 C 5.586000 1.356208 4.063610 3.680673 3.659300 32 H 8.025424 6.927602 6.686927 4.764170 3.122720 33 H 6.785274 3.404595 4.804779 4.206833 2.134928 34 H 4.161137 4.787436 5.732132 0.972175 3.181401 35 H 2.842375 2.270681 6.225207 3.355488 4.123187 36 H 2.456172 7.211569 10.626216 6.064542 6.843868 37 H 4.434202 8.667608 11.355772 6.574897 7.217966 38 H 6.781074 10.750052 12.675999 7.978183 8.714384 39 H 7.115261 9.737512 9.805926 5.812676 7.433356 40 H 4.912430 7.368148 8.028451 3.655999 5.614571 41 H 6.573971 4.512179 2.589259 2.239596 3.708621 42 H 8.868361 4.502386 2.591687 5.980124 6.046637 43 H 7.344831 2.553840 4.505051 5.759901 5.404832 44 H 4.135997 2.329964 6.124391 3.358708 2.077354 45 H 3.526411 3.860484 6.737936 2.721027 2.040435 46 H 4.215299 4.656475 5.524388 2.599072 5.152793 47 H 3.474206 4.393400 6.614741 3.929747 5.952868 48 H 4.613582 3.486358 4.916924 3.333173 5.240389 6 7 8 9 10 6 N 0.000000 7 N 2.262667 0.000000 8 N 4.436409 6.398754 0.000000 9 N 9.100922 11.175681 7.627182 0.000000 10 C 1.319704 1.359448 5.716843 9.863704 0.000000 11 C 2.204627 1.319011 5.631414 11.256769 2.085739 12 C 2.431223 3.600214 3.344721 9.973347 3.468390 13 C 3.306403 4.366725 2.962467 9.985276 4.271114 14 C 4.622039 5.864308 2.476500 10.042722 5.717477 15 C 5.742134 6.868016 3.183311 10.375514 6.750350 16 C 4.726282 6.417850 1.301851 8.886909 5.984799 17 C 6.033478 8.042794 2.304962 7.760748 7.351977 18 C 5.232411 7.346943 1.379429 6.863866 6.534596 19 C 8.173463 10.307654 6.484885 1.159359 9.022529 20 C 5.595602 7.825066 2.463155 5.389190 6.815011 21 C 6.471643 8.729336 3.725713 4.831363 7.653399 22 C 7.183807 9.437628 4.870729 3.508376 8.254707 23 C 7.121868 9.323228 5.081301 2.595484 8.093032 24 C 6.330725 8.476945 4.247784 3.511552 7.298069 25 C 5.517671 7.689017 2.868521 4.834491 6.619131 26 C 4.024390 4.287839 4.429141 11.333889 4.617052 27 C 4.372486 4.324852 5.201089 11.518995 4.693380 28 C 5.442201 4.869324 6.552461 12.836864 5.519376 29 C 6.135346 5.351781 7.218140 13.914855 6.206494 30 C 5.893362 5.317980 6.687454 13.771405 6.148731 31 C 4.906091 4.807178 5.354986 12.545299 5.404207 32 H 2.098206 2.150211 6.342841 9.564360 1.080492 33 H 3.232655 2.146602 6.114445 12.199815 3.145687 34 H 3.202215 4.927436 1.967014 8.147000 4.305276 35 H 5.104442 6.116461 3.317575 10.935983 6.145149 36 H 6.901610 8.940489 3.346992 7.715090 8.209503 37 H 6.827556 9.048092 4.063693 5.635242 8.038521 38 H 7.998328 10.238555 5.828362 3.487393 9.039488 39 H 6.603164 8.625911 4.888816 3.493228 7.444406 40 H 5.138915 7.188271 2.523423 5.649330 6.209407 41 H 4.155309 4.373073 4.953638 10.722587 4.479444 42 H 7.073379 6.061351 8.293310 14.919249 7.018176 43 H 6.690738 6.008231 7.443139 14.676357 6.926356 44 H 3.255756 3.979218 4.044594 10.890538 4.123801 45 H 2.502164 4.191026 2.731068 9.127114 3.740093 46 H 5.628877 6.876331 3.004130 9.653413 6.615447 47 H 6.645587 7.868825 3.484444 10.566648 7.719392 48 H 6.080939 6.860963 4.186687 11.334825 6.941952 11 12 13 14 15 11 C 0.000000 12 C 2.525466 0.000000 13 C 3.335048 1.553712 0.000000 14 C 4.762279 2.551270 1.564300 0.000000 15 C 5.832504 3.921624 2.558846 1.535387 0.000000 16 C 5.436258 2.965980 2.521975 1.506193 2.487793 17 C 7.210672 4.769696 4.812109 3.916869 4.686937 18 C 6.649171 4.352187 4.261586 3.670003 4.361543 19 C 10.301375 8.900819 8.905230 8.915086 9.277755 20 C 7.345889 5.317709 5.269291 4.933242 5.495980 21 C 8.313108 6.334822 6.497771 6.138811 6.788582 22 C 9.181670 7.409439 7.562246 7.335876 7.902931 23 C 9.185479 7.609222 7.601309 7.532459 7.942941 24 C 8.317241 6.786477 6.583996 6.592492 6.877508 25 C 7.354762 5.599136 5.334739 5.232575 5.566842 26 C 3.216492 2.511392 1.526211 2.538014 3.006560 27 C 3.576610 3.563426 2.531927 3.630109 3.686136 28 C 4.217011 4.698357 3.806009 4.781073 4.692799 29 C 4.543181 5.059346 4.349485 5.134525 5.135727 30 C 4.259497 4.380696 3.848676 4.428396 4.669306 31 C 3.604030 3.107272 2.563107 3.124924 3.632413 32 H 3.128620 4.454042 5.201079 6.624677 7.603726 33 H 1.080634 2.860861 3.519094 4.817742 5.829443 34 H 4.300664 2.633983 1.925152 2.514934 3.107302 35 H 4.893969 2.756371 2.167161 1.092589 2.155761 36 H 8.136390 5.727978 5.871120 4.953773 5.687107 37 H 8.550917 6.477917 6.782031 6.302659 7.069141 38 H 10.009596 8.260940 8.518182 8.266044 8.884849 39 H 8.570321 7.253214 6.931602 7.069159 7.214560 40 H 6.820833 5.133644 4.631607 4.609532 4.785686 41 H 3.858035 3.799380 2.721930 3.871840 3.835712 42 H 5.366864 6.103541 5.432282 6.186874 6.105041 43 H 4.927963 5.063783 4.697642 5.102211 5.382936 44 H 2.751319 1.090916 2.188886 2.817133 4.234478 45 H 3.312678 1.090596 2.180931 2.755677 4.191722 46 H 5.994846 4.212986 2.775102 2.167273 1.091779 47 H 6.796034 4.718838 3.511401 2.173518 1.092624 48 H 5.799554 4.243888 2.822673 2.173369 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432201 0.000000 18 C 2.226362 1.365923 0.000000 19 C 7.736883 6.615132 5.704520 0.000000 20 C 3.596105 2.537544 1.474787 4.229838 0.000000 21 C 4.716997 3.036115 2.503732 3.720638 1.399611 22 C 5.972858 4.412408 3.775678 2.454078 2.420642 23 C 6.317522 5.203849 4.268407 1.436127 2.793713 24 C 5.537316 4.937743 3.764180 2.455458 2.420119 25 C 4.154453 3.755310 2.486288 3.722431 1.399144 26 C 3.866687 6.242969 5.754697 10.282122 6.760552 27 C 4.885335 7.247057 6.567799 10.532341 7.383142 28 C 6.141396 8.540022 7.921735 11.870876 8.765114 29 C 6.585709 8.989348 8.557629 12.909388 9.551921 30 C 5.872077 8.206640 7.956310 12.715114 9.086213 31 C 4.524541 6.840152 6.597582 11.468194 7.751348 32 H 6.774286 7.957822 7.052946 8.818021 7.121696 33 H 5.701657 7.617476 7.188270 11.214413 8.035934 34 H 2.487047 4.230470 3.210751 7.090811 3.801047 35 H 2.119618 4.263445 4.327923 9.794880 5.699119 36 H 3.490997 1.079658 2.207301 6.609294 2.937712 37 H 4.822188 2.755069 2.728324 4.586169 2.159842 38 H 6.860875 5.079805 4.649976 2.672743 3.404143 39 H 6.179345 5.874460 4.633339 2.675169 3.403464 40 H 3.774545 4.019780 2.684030 4.596742 2.149228 41 H 4.908707 7.154341 6.300352 9.779024 6.929102 42 H 7.651481 10.057466 9.635945 13.929582 10.624449 43 H 6.513445 8.760569 8.651473 13.602123 9.856202 44 H 3.365027 5.100442 4.957117 9.801905 6.066000 45 H 2.568515 3.917645 3.500462 8.041337 4.420302 46 H 2.772293 4.813592 4.207767 8.592791 5.106781 47 H 2.698852 4.504056 4.415769 9.460029 5.607568 48 H 3.440129 5.718147 5.414476 10.252978 6.540440 21 22 23 24 25 21 C 0.000000 22 C 1.385558 0.000000 23 C 2.408035 1.399156 0.000000 24 C 2.786655 2.423854 1.398581 0.000000 25 C 2.412629 2.787749 2.408696 1.386187 0.000000 26 C 8.013551 9.054028 9.017555 7.926639 6.721348 27 C 8.694638 9.601673 9.367100 8.164402 7.084973 28 C 10.077866 10.985662 10.729500 9.507275 8.451373 29 C 10.826440 11.833880 11.705225 10.538927 9.401756 30 C 10.295250 11.402559 11.435935 10.363568 9.137781 31 C 8.937164 10.068296 10.160535 9.137906 7.880441 32 H 7.867173 8.298687 8.033458 7.295456 6.809830 33 H 9.035490 9.989750 10.047456 9.157448 8.112789 34 H 5.114521 5.998004 5.838732 4.730363 3.554223 35 H 6.792677 8.061726 8.388991 7.537134 6.164128 36 H 2.942326 4.260572 5.270321 5.276508 4.277142 37 H 1.084686 2.134235 3.386447 3.871063 3.400022 38 H 2.148071 1.083982 2.155243 3.405054 3.871694 39 H 3.870664 3.405185 2.154725 1.084023 2.148198 40 H 3.393452 3.871326 3.392269 2.143886 1.083593 41 H 8.259526 9.051702 8.685065 7.429814 6.452042 42 H 11.904861 12.901390 12.745245 11.559582 10.443953 43 H 11.017594 12.177054 12.294335 11.268790 10.010397 44 H 7.000879 8.155297 8.480775 7.728992 6.503492 45 H 5.336246 6.428649 6.731886 6.032323 4.856063 46 H 6.466356 7.451971 7.321470 6.159139 4.928421 47 H 6.815020 7.969738 8.109939 7.133867 5.819016 48 H 7.846068 8.947786 8.940712 7.826002 6.543925 26 27 28 29 30 26 C 0.000000 27 C 1.393488 0.000000 28 C 2.406107 1.385616 0.000000 29 C 2.823775 2.428188 1.385282 0.000000 30 C 2.442390 2.786103 2.382124 1.390363 0.000000 31 C 1.394681 2.379179 2.721808 2.393469 1.384081 32 H 5.593579 5.534430 6.330588 7.105692 7.152878 33 H 3.019813 3.470035 3.845231 3.858401 3.447615 34 H 3.197808 3.606657 4.991566 5.875701 5.636230 35 H 2.754170 4.036299 4.995193 5.050258 4.094312 36 H 7.296054 8.321837 9.609505 10.027854 9.200305 37 H 8.305336 9.126613 10.494629 11.128146 10.472788 38 H 10.024121 10.616263 12.000799 12.818563 12.341568 39 H 8.158871 8.213238 9.504307 10.629263 10.594895 40 H 5.918521 6.167994 7.513130 8.512883 8.339890 41 H 2.144862 1.081633 2.146938 3.402996 3.867627 42 H 3.906731 3.403305 2.146095 1.083174 2.163146 43 H 3.409237 3.869074 3.379066 2.163227 1.083493 44 H 2.740231 3.976021 4.909101 4.966140 4.040743 45 H 3.460723 4.470268 5.690253 6.117333 5.424883 46 H 3.333078 3.681487 4.778742 5.485885 5.257694 47 H 4.013762 4.746781 5.674659 6.000372 5.437328 48 H 2.671084 3.207096 3.963347 4.282161 3.889784 31 32 33 34 35 31 C 0.000000 32 H 6.445903 0.000000 33 H 2.996487 4.159730 0.000000 34 H 4.437072 4.940068 4.869706 0.000000 35 H 2.818452 7.125814 4.747603 3.513614 0.000000 36 H 7.836604 8.765988 8.550889 5.269159 5.208830 37 H 9.093506 8.318588 9.210607 5.642569 6.802894 38 H 10.993196 9.039239 10.824021 7.017404 8.929259 39 H 9.444499 7.352866 9.432983 5.014712 8.076521 40 H 7.139794 6.468731 7.534763 2.781615 5.624304 41 H 3.366501 5.177497 4.033019 3.162723 4.519419 42 H 3.386870 7.870768 4.620571 6.928447 6.058370 43 H 2.134821 7.948908 3.989442 6.558149 4.566303 44 H 2.807722 5.157405 2.724724 3.622888 2.577263 45 H 4.108351 4.585891 3.808704 2.526575 3.065547 46 H 4.264002 7.361783 6.146242 2.675777 3.060769 47 H 4.441144 8.569610 6.762627 3.924903 2.517567 48 H 3.087267 7.838028 5.632265 3.766580 2.474333 36 37 38 39 40 36 H 0.000000 37 H 2.338764 0.000000 38 H 4.728114 2.460329 0.000000 39 H 6.287021 4.955024 4.298856 0.000000 40 H 4.741969 4.295207 4.955277 2.475038 0.000000 41 H 8.230057 8.803304 10.088569 7.376108 5.490605 42 H 11.091971 12.211297 13.890387 11.609675 9.535554 43 H 9.704577 11.110877 13.083965 11.552959 9.254488 44 H 5.991097 6.998647 8.950977 8.256126 6.085019 45 H 4.823886 5.434152 7.239934 6.610905 4.565368 46 H 5.825017 6.905027 8.480460 6.379410 4.037792 47 H 5.396538 7.008869 8.906121 7.543393 5.144636 48 H 6.716162 8.127367 9.939414 8.087796 5.699899 41 42 43 44 45 41 H 0.000000 42 H 4.287088 0.000000 43 H 4.950666 2.521474 0.000000 44 H 4.457524 5.962498 4.521296 0.000000 45 H 4.539019 7.172147 6.078910 1.773607 0.000000 46 H 3.519904 6.447458 6.092831 4.761655 4.400231 47 H 4.914487 6.921793 6.019022 4.921193 4.846850 48 H 3.562702 5.184981 4.589784 4.430103 4.750974 46 47 48 46 H 0.000000 47 H 1.776802 0.000000 48 H 1.773425 1.772133 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329324 0.0729408 0.0654483 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5827663505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5403167498 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000323 0.000020 -0.000008 Rot= 1.000000 -0.000001 -0.000003 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= 40428723. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2244 1242. 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 3664 3556. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000768 0.000002964 0.000001102 2 9 0.000003161 -0.000001557 -0.000002213 3 9 0.000002935 0.000001578 -0.000001694 4 8 -0.000000510 -0.000002162 0.000008743 5 7 -0.000006852 0.000000446 -0.000007637 6 7 0.000005789 0.000002881 -0.000000835 7 7 -0.000002162 -0.000000138 0.000001927 8 7 0.000002877 0.000000967 0.000002413 9 7 0.000004229 -0.000004570 0.000000085 10 6 0.000006887 -0.000002908 0.000005376 11 6 -0.000000972 -0.000000035 -0.000000123 12 6 -0.000002795 -0.000007677 0.000004394 13 6 0.000000762 0.000011226 0.000000554 14 6 -0.000004423 -0.000001856 0.000000116 15 6 -0.000000860 -0.000000822 0.000000650 16 6 -0.000001622 -0.000001504 -0.000000833 17 6 0.000001137 0.000000253 -0.000005509 18 6 0.000001832 0.000001847 -0.000001592 19 6 -0.000008198 0.000002036 -0.000002560 20 6 -0.000001937 0.000000391 -0.000000727 21 6 -0.000001714 -0.000002165 -0.000004413 22 6 0.000005368 -0.000001764 0.000000506 23 6 0.000001417 -0.000000967 -0.000001675 24 6 0.000000141 -0.000000722 0.000002459 25 6 -0.000001328 0.000000462 -0.000000710 26 6 0.000003021 0.000001987 -0.000000020 27 6 0.000001516 0.000000489 -0.000003054 28 6 -0.000002156 -0.000002509 0.000005159 29 6 -0.000002273 0.000002431 -0.000002746 30 6 -0.000000680 0.000001167 -0.000001275 31 6 -0.000007127 0.000002375 0.000006038 32 1 0.000002247 0.000000359 0.000000785 33 1 0.000001412 -0.000001656 0.000002430 34 1 0.000001197 0.000000513 -0.000000816 35 1 -0.000000636 0.000000796 0.000001164 36 1 0.000000963 -0.000001427 -0.000000383 37 1 0.000000738 -0.000001289 -0.000000673 38 1 0.000000218 -0.000001455 -0.000001533 39 1 -0.000001123 -0.000001072 -0.000000844 40 1 -0.000002123 -0.000001024 -0.000000517 41 1 0.000000129 0.000000279 -0.000000440 42 1 0.000000184 0.000002298 0.000000495 43 1 0.000001036 0.000002240 0.000000655 44 1 0.000002729 -0.000003079 -0.000001201 45 1 -0.000000315 0.000002498 0.000001827 46 1 -0.000000936 -0.000001094 -0.000001483 47 1 -0.000000117 0.000000372 -0.000001598 48 1 -0.000000297 0.000000599 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011226 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009279 RMS 0.000002267 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= 3.02D-10 DEPred=-4.17D-09 R=-7.24D-02 Trust test=-7.24D-02 RLast= 9.61D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00000 0.00194 0.00278 0.00330 0.00403 Eigenvalues --- 0.00691 0.00768 0.00796 0.01331 0.01409 Eigenvalues --- 0.01477 0.01580 0.01729 0.01821 0.01828 Eigenvalues --- 0.01946 0.01989 0.02021 0.02061 0.02114 Eigenvalues --- 0.02146 0.02210 0.02230 0.02274 0.02314 Eigenvalues --- 0.02414 0.02463 0.02548 0.02658 0.02777 Eigenvalues --- 0.02952 0.03180 0.03713 0.03910 0.04158 Eigenvalues --- 0.04563 0.04688 0.04944 0.05216 0.05329 Eigenvalues --- 0.05484 0.05577 0.05772 0.06220 0.07199 Eigenvalues --- 0.07264 0.07467 0.07910 0.08484 0.10613 Eigenvalues --- 0.10972 0.12211 0.12813 0.13908 0.14042 Eigenvalues --- 0.14420 0.14575 0.14864 0.14891 0.15328 Eigenvalues --- 0.15477 0.15591 0.15700 0.15951 0.16366 Eigenvalues --- 0.16492 0.17030 0.17527 0.18756 0.19543 Eigenvalues --- 0.19798 0.20802 0.20936 0.21411 0.21725 Eigenvalues --- 0.21988 0.22312 0.22627 0.23223 0.23471 Eigenvalues --- 0.23877 0.24296 0.25608 0.26099 0.26866 Eigenvalues --- 0.27446 0.28376 0.28915 0.30151 0.30333 Eigenvalues --- 0.31046 0.31495 0.32341 0.32822 0.33619 Eigenvalues --- 0.33802 0.34170 0.34446 0.34535 0.34690 Eigenvalues --- 0.34774 0.35369 0.35413 0.35521 0.35688 Eigenvalues --- 0.35872 0.36058 0.36152 0.36358 0.36708 Eigenvalues --- 0.36963 0.37626 0.37863 0.38871 0.39556 Eigenvalues --- 0.39943 0.41252 0.42210 0.42540 0.43028 Eigenvalues --- 0.43458 0.45451 0.45971 0.46815 0.47128 Eigenvalues --- 0.47323 0.47478 0.48336 0.48899 0.49708 Eigenvalues --- 0.50924 0.51519 0.52312 0.53960 0.56564 Eigenvalues --- 0.59778 0.63622 1.26658 Eigenvalue 1 is 2.66D-06 Eigenvector: D76 D75 D74 D73 D36 1 0.35897 0.32001 0.30799 0.26904 0.21409 D65 D33 D38 D35 D63 1 0.19753 0.19673 0.19562 0.17825 0.17500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 233 232 231 230 229 RFO step: Lambda=-2.36822251D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.04660 0.04296 0.06359 0.27577 0.57109 Iteration 1 RMS(Cart)= 0.00056361 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 0.00000 0.00001 0.00001 3.27947 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56286 0.00000 -0.00002 -0.00001 -0.00002 2.56284 R4 2.53569 0.00000 0.00001 -0.00002 -0.00001 2.53568 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 -0.00001 -0.00001 1.83713 R7 2.55462 0.00001 0.00001 0.00000 0.00001 2.55464 R8 2.54389 0.00000 0.00000 0.00003 0.00002 2.54391 R9 2.73068 0.00000 0.00001 -0.00002 -0.00001 2.73067 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56898 0.00000 0.00001 -0.00001 0.00000 2.56898 R12 2.49257 0.00000 0.00000 -0.00003 -0.00003 2.49254 R13 2.46014 0.00000 0.00000 0.00001 0.00001 2.46015 R14 2.60674 -0.00001 -0.00001 0.00001 0.00000 2.60674 R15 2.19087 0.00000 0.00001 0.00000 0.00001 2.19088 R16 2.04183 0.00000 0.00000 -0.00001 -0.00001 2.04182 R17 2.04210 0.00000 -0.00001 0.00003 0.00002 2.04212 R18 2.93609 -0.00001 -0.00001 0.00002 0.00000 2.93609 R19 2.06153 0.00000 -0.00001 0.00002 0.00001 2.06154 R20 2.06093 0.00000 0.00000 0.00002 0.00002 2.06095 R21 2.95610 0.00000 0.00003 0.00000 0.00003 2.95613 R22 2.88412 0.00000 0.00001 0.00002 0.00004 2.88416 R23 2.90146 0.00000 0.00000 0.00000 0.00001 2.90147 R24 2.84629 -0.00001 -0.00003 0.00000 -0.00002 2.84627 R25 2.06469 0.00000 -0.00001 -0.00001 -0.00001 2.06468 R26 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R27 2.06476 0.00000 0.00000 -0.00001 -0.00002 2.06474 R28 2.06417 0.00000 0.00000 0.00000 0.00001 2.06418 R29 2.58122 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 -0.00001 2.04025 R31 2.78694 0.00000 -0.00001 0.00002 0.00001 2.78695 R32 2.71389 0.00000 -0.00001 -0.00002 -0.00003 2.71386 R33 2.64488 0.00000 -0.00001 0.00000 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00001 -0.00001 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00001 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 -0.00001 -0.00001 2.04842 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64293 R40 2.61951 0.00000 -0.00001 -0.00002 -0.00002 2.61949 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 -0.00001 2.04769 R43 2.63331 0.00000 0.00001 0.00000 0.00001 2.63332 R44 2.63556 0.00000 0.00000 0.00000 0.00000 2.63556 R45 2.61843 0.00000 -0.00001 0.00003 0.00002 2.61845 R46 2.04399 0.00000 0.00000 0.00001 0.00001 2.04400 R47 2.61780 0.00000 0.00002 0.00002 0.00004 2.61784 R48 2.62741 0.00000 0.00000 0.00001 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61553 0.00000 0.00001 -0.00001 -0.00001 2.61553 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86723 0.00000 0.00000 0.00003 0.00003 1.86725 A3 1.91282 0.00000 -0.00001 -0.00002 -0.00003 1.91280 A4 2.10681 0.00000 -0.00001 0.00003 0.00003 2.10683 A5 2.26124 0.00000 0.00002 -0.00002 0.00000 2.26124 A6 1.78635 0.00000 0.00001 0.00000 0.00001 1.78636 A7 1.78503 0.00000 0.00001 -0.00001 0.00000 1.78503 A8 1.95886 0.00000 0.00000 -0.00002 -0.00002 1.95884 A9 2.01129 -0.00001 -0.00001 0.00001 0.00000 2.01129 A10 2.12193 0.00000 0.00002 -0.00002 0.00000 2.12193 A11 2.14994 0.00000 -0.00001 0.00001 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00002 0.00002 1.92927 A13 2.14405 0.00000 -0.00001 -0.00001 -0.00002 2.14403 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95486 0.00000 -0.00001 -0.00001 -0.00002 1.95484 A16 1.90603 0.00000 0.00000 -0.00008 -0.00007 1.90596 A17 1.85571 0.00000 -0.00001 0.00014 0.00012 1.85583 A18 1.92857 0.00000 -0.00003 -0.00005 -0.00008 1.92849 A19 1.91796 0.00000 0.00006 -0.00002 0.00004 1.91800 A20 1.89863 0.00000 0.00000 0.00002 0.00002 1.89865 A21 1.91667 0.00000 -0.00001 0.00002 0.00000 1.91667 A22 1.92923 0.00000 -0.00001 0.00003 0.00003 1.92925 A23 1.86679 0.00000 0.00002 0.00002 0.00004 1.86683 A24 1.91666 0.00000 0.00001 0.00001 0.00003 1.91669 A25 1.90681 0.00000 -0.00001 -0.00009 -0.00010 1.90671 A26 1.92701 0.00000 0.00000 0.00001 0.00001 1.92702 A27 1.94218 0.00001 0.00000 -0.00003 -0.00003 1.94215 A28 1.92733 -0.00001 -0.00004 0.00000 -0.00004 1.92729 A29 1.88480 0.00000 0.00001 -0.00001 0.00000 1.88480 A30 1.91554 0.00000 0.00003 0.00003 0.00006 1.91560 A31 1.90362 0.00000 0.00000 0.00001 0.00002 1.90364 A32 1.88922 0.00000 -0.00001 0.00000 -0.00001 1.88921 A33 1.92019 0.00000 0.00002 0.00000 0.00002 1.92020 A34 1.92793 0.00000 0.00001 -0.00002 -0.00001 1.92792 A35 1.92805 0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89996 0.00000 -0.00001 0.00001 0.00000 1.89996 A37 1.89505 0.00000 -0.00001 0.00001 0.00000 1.89505 A38 1.89195 0.00000 -0.00001 0.00001 0.00000 1.89195 A39 1.98439 0.00000 0.00000 0.00001 0.00001 1.98440 A40 2.14168 0.00000 0.00002 0.00003 0.00005 2.14174 A41 2.15704 -0.00001 -0.00002 -0.00004 -0.00006 2.15698 A42 1.92614 0.00000 0.00001 0.00000 0.00001 1.92615 A43 2.11199 0.00000 0.00001 0.00000 0.00001 2.11200 A44 2.24478 0.00000 -0.00002 0.00000 -0.00002 2.24477 A45 1.99303 0.00000 -0.00001 0.00002 0.00001 1.99304 A46 2.08166 0.00000 -0.00001 0.00001 -0.00001 2.08165 A47 2.20843 0.00000 0.00002 -0.00002 0.00000 2.20843 A48 2.11427 0.00000 0.00001 0.00000 0.00001 2.11428 A49 2.09037 0.00000 -0.00001 -0.00001 -0.00002 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 -0.00001 2.10681 A52 2.09871 0.00000 0.00000 -0.00001 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00001 0.00001 2.07749 A54 2.08922 0.00000 0.00000 -0.00001 -0.00001 2.08922 A55 2.10113 0.00000 0.00000 0.00002 0.00002 2.10116 A56 2.09278 0.00000 0.00000 -0.00001 -0.00002 2.09277 A57 2.09239 0.00000 -0.00001 0.00000 -0.00001 2.09238 A58 2.09504 0.00000 0.00001 -0.00001 0.00000 2.09504 A59 2.09574 0.00000 0.00000 0.00001 0.00001 2.09576 A60 2.09011 0.00000 0.00000 -0.00001 -0.00001 2.09009 A61 2.09272 0.00000 0.00000 -0.00001 -0.00001 2.09271 A62 2.10035 0.00000 0.00000 0.00002 0.00003 2.10038 A63 2.10586 0.00000 0.00001 0.00000 0.00001 2.10587 A64 2.08350 0.00000 -0.00001 0.00000 0.00000 2.08349 A65 2.09382 0.00000 0.00000 -0.00001 -0.00001 2.09381 A66 2.09786 0.00001 0.00001 -0.00002 -0.00001 2.09786 A67 2.14017 -0.00001 -0.00002 0.00000 -0.00002 2.14015 A68 2.04461 0.00000 0.00001 0.00002 0.00003 2.04464 A69 2.09343 0.00000 -0.00001 0.00000 -0.00001 2.09342 A70 2.08730 0.00000 0.00000 -0.00001 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00001 2.10242 A72 2.07113 0.00000 0.00001 0.00001 0.00002 2.07116 A73 2.07572 0.00000 -0.00001 0.00001 0.00000 2.07572 A74 2.13633 0.00000 0.00000 -0.00003 -0.00002 2.13631 A75 2.06359 0.00000 0.00000 0.00002 0.00001 2.06361 A76 2.09938 0.00000 0.00000 -0.00003 -0.00003 2.09935 A77 2.12021 0.00000 0.00000 0.00001 0.00002 2.12022 A78 2.08110 0.00000 0.00000 0.00000 0.00001 2.08111 A79 2.11989 0.00000 -0.00001 0.00000 -0.00001 2.11989 A80 2.08219 0.00000 0.00001 0.00000 0.00000 2.08219 A81 2.08491 0.00000 0.00001 0.00000 0.00000 2.08491 A82 2.05093 0.00000 0.00000 0.00002 0.00001 2.05094 A83 2.14730 0.00000 0.00000 -0.00001 -0.00002 2.14729 A84 3.14004 0.00000 0.00006 -0.00003 0.00003 3.14007 A85 3.14381 0.00000 0.00000 0.00003 0.00003 3.14383 D1 -0.00061 0.00000 -0.00003 0.00003 0.00000 -0.00062 D2 3.12905 0.00000 0.00007 0.00015 0.00022 3.12927 D3 0.00837 0.00000 0.00003 -0.00005 -0.00003 0.00835 D4 -3.11028 0.00000 0.00002 0.00007 0.00009 -3.11019 D5 1.21052 0.00000 -0.00008 0.00014 0.00006 1.21058 D6 -0.90690 0.00000 -0.00008 0.00009 0.00001 -0.90689 D7 -3.00542 0.00000 -0.00008 0.00005 -0.00003 -3.00546 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08186 0.00000 0.00003 -0.00008 -0.00005 3.08180 D10 -0.00844 0.00000 -0.00001 -0.00001 -0.00002 -0.00846 D11 3.13700 0.00000 -0.00002 0.00002 0.00000 3.13700 D12 -3.07596 0.00000 -0.00004 0.00007 0.00004 -3.07593 D13 0.06948 0.00000 -0.00005 0.00011 0.00005 0.06953 D14 -1.60698 0.00000 -0.00007 0.00016 0.00009 -1.60689 D15 2.53407 0.00000 -0.00003 0.00028 0.00025 2.53432 D16 0.48828 0.00000 -0.00002 0.00022 0.00020 0.48848 D17 1.45343 0.00000 -0.00004 0.00007 0.00003 1.45346 D18 -0.68870 0.00000 0.00001 0.00018 0.00019 -0.68851 D19 -2.73449 0.00000 0.00002 0.00012 0.00014 -2.73436 D20 -0.00302 0.00000 0.00000 0.00002 0.00002 -0.00299 D21 3.13176 0.00000 0.00000 -0.00002 -0.00002 3.13174 D22 -0.00181 0.00000 -0.00001 -0.00003 -0.00003 -0.00184 D23 -3.13647 0.00000 0.00000 0.00001 0.00001 -3.13645 D24 0.00606 0.00000 0.00001 0.00002 0.00003 0.00609 D25 -3.13956 0.00000 0.00002 -0.00001 0.00001 -3.13955 D26 -0.00735 0.00000 0.00003 0.00001 0.00003 -0.00732 D27 -3.13689 0.00000 -0.00008 -0.00011 -0.00019 -3.13708 D28 0.01421 0.00000 -0.00001 -0.00005 -0.00005 0.01416 D29 -3.13895 0.00000 0.00002 -0.00013 -0.00012 -3.13906 D30 0.92555 0.00000 0.00006 -0.00015 -0.00009 0.92546 D31 3.05049 0.00000 0.00005 -0.00009 -0.00004 3.05045 D32 -1.11680 0.00000 0.00005 -0.00013 -0.00008 -1.11688 D33 3.05485 0.00000 0.00003 -0.00028 -0.00025 3.05460 D34 -1.10339 0.00000 0.00003 -0.00022 -0.00020 -1.10359 D35 1.01249 0.00000 0.00002 -0.00026 -0.00024 1.01226 D36 -1.13297 0.00000 0.00005 -0.00030 -0.00025 -1.13322 D37 0.99197 0.00000 0.00004 -0.00024 -0.00020 0.99177 D38 3.10786 0.00000 0.00004 -0.00028 -0.00024 3.10762 D39 -1.02886 0.00000 0.00000 0.00000 0.00000 -1.02886 D40 1.10297 0.00000 0.00002 0.00001 0.00003 1.10300 D41 -3.11762 0.00000 -0.00001 0.00000 -0.00001 -3.11763 D42 3.13691 0.00000 0.00002 -0.00005 -0.00004 3.13687 D43 -1.01444 0.00000 0.00003 -0.00004 -0.00001 -1.01446 D44 1.04815 0.00000 0.00000 -0.00004 -0.00004 1.04810 D45 1.03320 0.00000 0.00002 0.00004 0.00007 1.03327 D46 -3.11815 0.00000 0.00004 0.00006 0.00009 -3.11806 D47 -1.05556 0.00000 0.00001 0.00005 0.00006 -1.05550 D48 -0.03562 0.00000 -0.00003 -0.00006 -0.00009 -0.03571 D49 -3.14100 0.00000 -0.00003 -0.00005 -0.00008 -3.14108 D50 2.03803 0.00000 -0.00003 -0.00008 -0.00011 2.03791 D51 -1.06735 0.00000 -0.00004 -0.00007 -0.00011 -1.06746 D52 -2.13556 0.00000 -0.00003 -0.00011 -0.00014 -2.13571 D53 1.04225 0.00000 -0.00003 -0.00011 -0.00014 1.04210 D54 1.00211 0.00000 0.00004 0.00001 0.00005 1.00216 D55 3.10015 0.00000 0.00006 0.00001 0.00006 3.10021 D56 -1.08990 0.00000 0.00005 0.00000 0.00005 -1.08985 D57 -1.13654 0.00000 0.00007 0.00001 0.00009 -1.13645 D58 0.96150 0.00000 0.00009 0.00001 0.00009 0.96160 D59 3.05464 0.00000 0.00008 0.00001 0.00008 3.05472 D60 3.07966 0.00000 0.00006 -0.00002 0.00005 3.07970 D61 -1.10549 0.00000 0.00008 -0.00002 0.00006 -1.10543 D62 0.98765 0.00000 0.00007 -0.00002 0.00004 0.98769 D63 2.36345 0.00000 -0.00007 -0.00031 -0.00038 2.36307 D64 -0.79125 0.00000 0.00004 -0.00018 -0.00014 -0.79139 D65 -1.77231 0.00000 -0.00007 -0.00033 -0.00040 -1.77271 D66 1.35618 0.00000 0.00004 -0.00020 -0.00016 1.35601 D67 0.30357 0.00000 -0.00005 -0.00030 -0.00035 0.30322 D68 -2.85113 0.00000 0.00006 -0.00017 -0.00011 -2.85125 D69 -0.01438 0.00000 -0.00002 0.00007 0.00005 -0.01433 D70 3.13977 0.00000 -0.00004 0.00016 0.00012 3.13989 D71 3.10205 0.00000 -0.00002 -0.00006 -0.00008 3.10197 D72 -0.02698 0.00000 -0.00004 0.00003 -0.00001 -0.02700 D73 2.82963 0.00000 -0.00026 -0.00029 -0.00054 2.82909 D74 -0.31126 0.00000 -0.00022 -0.00036 -0.00058 -0.31184 D75 -0.32509 0.00000 -0.00023 -0.00038 -0.00061 -0.32570 D76 2.81720 0.00000 -0.00019 -0.00046 -0.00065 2.81655 D77 3.12939 0.00000 0.00008 -0.00007 0.00000 3.12940 D78 -0.03280 0.00000 0.00003 -0.00008 -0.00005 -0.03285 D79 -0.01289 0.00000 0.00004 0.00000 0.00004 -0.01286 D80 3.10810 0.00000 0.00000 -0.00001 -0.00001 3.10808 D81 -3.13300 0.00000 -0.00006 0.00009 0.00003 -3.13297 D82 0.00343 0.00000 -0.00008 0.00006 -0.00002 0.00341 D83 0.00928 0.00000 -0.00002 0.00002 0.00000 0.00927 D84 -3.13748 0.00000 -0.00004 -0.00002 -0.00005 -3.13753 D85 0.00731 0.00000 -0.00003 -0.00002 -0.00005 0.00726 D86 3.13870 0.00000 -0.00001 0.00003 0.00002 3.13872 D87 -3.11393 0.00000 0.00001 -0.00001 0.00000 -3.11393 D88 0.01746 0.00000 0.00004 0.00003 0.00007 0.01753 D89 3.14007 0.00000 0.00003 0.00009 0.00011 3.14018 D90 0.00201 0.00000 0.00001 0.00002 0.00003 0.00204 D91 0.00862 0.00000 0.00000 0.00004 0.00004 0.00866 D92 -3.12944 0.00000 -0.00002 -0.00003 -0.00004 -3.12948 D93 3.13956 0.00000 -0.00001 -0.00007 -0.00008 3.13949 D94 0.00020 0.00000 0.00001 -0.00001 0.00000 0.00020 D95 -0.00557 0.00000 0.00001 0.00000 0.00000 -0.00556 D96 3.13826 0.00000 0.00003 0.00006 0.00008 3.13834 D97 -0.00015 0.00000 0.00000 -0.00002 -0.00002 -0.00017 D98 -3.13655 0.00000 0.00002 0.00002 0.00003 -3.13651 D99 3.13921 0.00000 -0.00002 -0.00008 -0.00009 3.13911 D100 0.00281 0.00000 0.00000 -0.00004 -0.00004 0.00276 D101 -3.10664 0.00000 0.00000 0.00000 0.00000 -3.10664 D102 0.02493 0.00000 -0.00002 0.00002 0.00001 0.02493 D103 0.00067 0.00000 0.00000 0.00000 0.00000 0.00067 D104 3.13224 0.00000 -0.00001 0.00002 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 -0.00008 -0.00008 -0.02627 D106 3.10460 0.00000 0.00000 0.00002 0.00001 3.10462 D107 -3.13260 0.00000 -0.00001 -0.00007 -0.00008 -3.13268 D108 -0.00181 0.00000 -0.00001 0.00002 0.00001 -0.00180 D109 3.14071 0.00000 -0.00002 0.00008 0.00006 3.14077 D110 0.00094 0.00000 0.00001 -0.00001 0.00000 0.00093 D111 0.00923 0.00000 -0.00001 0.00006 0.00005 0.00928 D112 -3.13054 0.00000 0.00002 -0.00003 -0.00001 -3.13055 D113 -3.14122 0.00000 0.00002 -0.00009 -0.00006 -3.14129 D114 -0.00108 0.00000 -0.00001 -0.00007 -0.00007 -0.00116 D115 -0.00145 0.00000 -0.00001 0.00000 0.00000 -0.00146 D116 3.13869 0.00000 -0.00004 0.00002 -0.00002 3.13867 D117 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 D118 3.14135 0.00000 -0.00002 0.00002 0.00000 3.14136 D119 -3.13979 0.00000 0.00003 0.00000 0.00003 -3.13976 D120 0.00123 0.00000 0.00001 0.00001 0.00001 0.00125 D121 3.13231 0.00000 0.00001 0.00006 0.00007 3.13238 D122 0.00132 0.00000 0.00001 -0.00003 -0.00002 0.00130 D123 -0.00872 0.00000 0.00003 0.00005 0.00008 -0.00864 D124 -3.13971 0.00000 0.00003 -0.00004 -0.00001 -3.13972 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003403 0.000006 NO RMS Displacement 0.000564 0.000004 NO Predicted change in Energy=-5.017409D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988410 7.925272 6.666807 2 9 0 -2.032313 10.799776 2.837259 3 9 0 2.387794 9.510492 -0.021363 4 8 0 1.076008 8.398862 4.442692 5 7 0 1.120131 11.153954 5.092954 6 7 0 2.125551 10.891124 5.957574 7 7 0 2.739583 12.499778 4.489633 8 7 0 -0.505090 7.357760 6.483454 9 7 0 3.779048 4.284208 11.994616 10 6 0 3.068161 11.722699 5.555598 11 6 0 1.508087 12.107847 4.225905 12 6 0 -0.107422 10.392780 5.135122 13 6 0 -0.066048 9.168033 4.179975 14 6 0 -1.360414 8.308827 4.362907 15 6 0 -1.357389 7.090840 3.428066 16 6 0 -1.491061 7.853015 5.792505 17 6 0 -2.205222 7.240968 8.035478 18 6 0 -0.886285 7.012622 7.763452 19 6 0 2.992854 4.749596 11.280866 20 6 0 0.113151 6.438054 8.683237 21 6 0 -0.103702 6.416290 10.065768 22 6 0 0.834902 5.861291 10.920621 23 6 0 2.016561 5.324241 10.398225 24 6 0 2.248851 5.350496 9.019324 25 6 0 1.301389 5.904329 8.172525 26 6 0 0.048623 9.657522 2.738922 27 6 0 1.174668 9.344790 1.979950 28 6 0 1.292346 9.826609 0.686133 29 6 0 0.322359 10.622842 0.099444 30 6 0 -0.806588 10.941812 0.845668 31 6 0 -0.922077 10.458114 2.137321 32 1 0 4.025933 11.775369 6.052939 33 1 0 0.868562 12.478560 3.437634 34 1 0 0.945721 7.984981 5.312657 35 1 0 -2.220414 8.939321 4.124967 36 1 0 -2.753052 7.028284 8.941185 37 1 0 -1.004040 6.852822 10.484554 38 1 0 0.662768 5.849624 11.990779 39 1 0 3.166698 4.936330 8.617918 40 1 0 1.475699 5.922224 7.103197 41 1 0 1.956262 8.733613 2.410665 42 1 0 0.450889 10.983057 -0.913969 43 1 0 -1.597198 11.560825 0.438589 44 1 0 -0.943659 11.046182 4.882371 45 1 0 -0.224077 10.055826 6.165791 46 1 0 -0.469472 6.482181 3.610079 47 1 0 -2.246213 6.478049 3.596253 48 1 0 -1.351816 7.410918 2.383712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882862 0.000000 3 F 8.726289 5.419531 0.000000 4 O 4.657302 4.243049 4.783753 0.000000 5 N 5.457244 3.892494 5.519437 2.831134 0.000000 6 N 5.954148 5.199283 6.141873 3.099641 1.351856 7 N 7.646966 5.328352 5.422976 4.425742 2.190402 8 N 2.553932 5.241625 7.437451 2.783608 4.357284 9 N 9.351010 12.652341 13.177002 9.014896 10.094364 10 C 7.234452 5.852862 6.038150 4.031764 2.081425 11 C 6.608360 4.021668 5.055633 3.740355 1.346178 12 C 4.090812 3.025066 5.796023 2.419850 1.445009 13 C 4.033483 2.886463 4.877485 1.401762 2.486853 14 C 2.847006 2.997312 5.891934 2.439390 3.844584 15 C 3.721014 3.815860 5.637347 2.943095 5.041712 16 C 1.735420 4.208306 7.182883 2.951234 4.266602 17 C 1.718987 6.302103 9.547735 5.001530 5.918436 18 C 2.540569 6.318489 8.806946 4.098744 5.320517 19 C 8.194509 11.539128 12.278950 7.984488 9.100173 20 C 3.987166 7.602835 9.507047 4.770124 6.011976 21 C 4.706539 8.670977 10.841211 6.077935 6.976540 22 C 6.080516 9.896984 11.638520 6.961390 7.877521 23 C 6.763031 10.175612 11.235227 6.768036 7.933161 24 C 6.292274 9.286600 9.952833 5.622602 7.097219 25 C 4.975317 7.971452 9.018009 4.492788 6.088939 26 C 5.258568 2.375860 3.621121 2.354268 2.988128 27 C 6.427510 3.624458 2.346143 2.640002 3.600951 28 C 7.596606 4.077714 1.341823 4.024550 4.605603 29 C 7.833795 3.615441 2.349029 4.937396 5.084650 30 C 6.909813 2.342863 3.606175 4.790547 4.668692 31 C 5.585809 1.356196 4.063638 3.680706 3.659314 32 H 8.025029 6.927823 6.686577 4.764006 3.122725 33 H 6.785000 3.404973 4.804390 4.206794 2.134936 34 H 4.161091 4.787417 5.732236 0.972168 3.181365 35 H 2.842369 2.270434 6.225261 3.355509 4.123207 36 H 2.456171 7.211209 10.626237 6.064373 6.843360 37 H 4.434306 8.667002 11.355265 6.574262 7.216730 38 H 6.781157 10.749623 12.675537 7.977656 8.713500 39 H 7.115193 9.737851 9.806468 5.813142 7.434558 40 H 4.912323 7.368507 8.029131 3.656744 5.615916 41 H 6.574036 4.512177 2.589309 2.239652 3.708348 42 H 8.868314 4.502399 2.591678 5.980189 6.046505 43 H 7.344618 2.553847 4.505062 5.759938 5.404862 44 H 4.135855 2.329886 6.124013 3.358672 2.077304 45 H 3.525877 3.860350 6.737962 2.721180 2.040530 46 H 4.215584 4.656324 5.524673 2.599119 5.152788 47 H 3.474711 4.393080 6.614898 3.929775 5.952855 48 H 4.613881 3.486136 4.917040 3.333131 5.240309 6 7 8 9 10 6 N 0.000000 7 N 2.262666 0.000000 8 N 4.436381 6.398717 0.000000 9 N 9.101168 11.175905 7.627153 0.000000 10 C 1.319703 1.359448 5.716794 9.863947 0.000000 11 C 2.204621 1.318994 5.631406 11.256973 2.085726 12 C 2.431243 3.600213 3.344770 9.973563 3.468402 13 C 3.306358 4.366689 2.962409 9.985245 4.271057 14 C 4.622031 5.864307 2.476455 10.042639 5.717457 15 C 5.742076 6.867948 3.183246 10.375256 6.750260 16 C 4.726228 6.417805 1.301855 8.886878 5.984737 17 C 6.032986 8.042338 2.304966 7.760714 7.351482 18 C 5.232125 7.346679 1.379429 6.863841 6.534301 19 C 8.173617 10.307779 6.484850 1.159364 9.022667 20 C 5.595429 7.824894 2.463153 5.389163 6.814814 21 C 6.470778 8.728481 3.725648 4.831353 7.652472 22 C 7.183093 9.436892 4.870672 3.508368 8.253909 23 C 7.121899 9.323227 5.081275 2.595475 8.093032 24 C 6.331514 8.477685 4.247815 3.511529 7.298879 25 C 5.518458 7.689737 2.868586 4.834456 6.619911 26 C 4.024316 4.287734 4.429111 11.333862 4.616950 27 C 4.372278 4.324513 5.201098 11.518933 4.693083 28 C 5.442014 4.868977 6.552475 12.836810 5.519091 29 C 6.135239 5.351599 7.218104 13.914816 6.206346 30 C 5.893351 5.317994 6.687373 13.771375 6.148731 31 C 4.906105 4.807236 5.354899 12.545276 5.404238 32 H 2.098199 2.150207 6.342774 9.564621 1.080486 33 H 3.232657 2.146595 6.114453 12.200011 3.145685 34 H 3.202122 4.927343 1.966983 8.146903 4.305149 35 H 5.104447 6.116486 3.317549 10.935949 6.145154 36 H 6.901030 8.939944 3.346988 7.715032 8.208913 37 H 6.826109 9.046651 4.063583 5.635245 8.036985 38 H 7.997251 10.237427 5.828292 3.487369 9.038279 39 H 6.604618 8.627335 4.888894 3.493183 7.445959 40 H 5.140499 7.189739 2.523563 5.649291 6.210999 41 H 4.155006 4.372607 4.953669 10.722494 4.479013 42 H 7.073263 6.061145 8.293283 14.919209 7.018012 43 H 6.690781 6.008349 7.443040 14.676339 6.926439 44 H 3.255788 3.979127 4.044783 10.890926 4.123786 45 H 2.502364 4.191144 2.731197 9.127529 3.740272 46 H 5.628823 6.876272 3.004029 9.653054 6.615355 47 H 6.645553 7.868767 3.484442 10.566419 7.719323 48 H 6.080822 6.860826 4.186604 11.334529 6.941794 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335044 1.553713 0.000000 14 C 4.762312 2.551307 1.564315 0.000000 15 C 5.832483 3.921641 2.558840 1.535392 0.000000 16 C 5.436241 2.965976 2.521941 1.506182 2.487840 17 C 7.210272 4.769355 4.811918 3.916862 4.687174 18 C 6.648953 4.352036 4.261443 3.669966 4.361608 19 C 10.301498 8.900978 8.905174 8.914999 9.277526 20 C 7.345761 5.317671 5.269181 4.933197 5.495947 21 C 8.312382 6.334332 6.497390 6.138701 6.788655 22 C 9.181059 7.409073 7.561915 7.335765 7.902930 23 C 9.185499 7.609313 7.601226 7.532382 7.942766 24 C 8.317895 6.787022 6.584197 6.592475 6.877203 25 C 7.355418 5.599711 5.334989 5.232589 5.566578 26 C 3.216402 2.511320 1.526231 2.538049 3.006601 27 C 3.576306 3.563306 2.531942 3.630199 3.686278 28 C 4.216702 4.698235 3.806033 4.781157 4.692945 29 C 4.543003 5.059219 4.349490 5.134541 5.135789 30 C 4.259502 4.380603 3.848674 4.428352 4.669277 31 C 3.604095 3.107208 2.563109 3.124869 3.632362 32 H 3.128601 4.454051 5.201010 6.624640 7.603613 33 H 1.080644 2.860855 3.519113 4.817794 5.829450 34 H 4.300618 2.634033 1.925165 2.514987 3.107328 35 H 4.894023 2.756390 2.167170 1.092583 2.155775 36 H 8.135915 5.727591 5.870914 4.953772 5.687377 37 H 8.549664 6.477009 6.781427 6.302500 7.069337 38 H 10.008655 8.260357 8.517727 8.265916 8.884914 39 H 8.571547 7.254142 6.932048 7.069200 7.214141 40 H 6.822155 5.134731 4.632223 4.609621 4.785252 41 H 3.857643 3.799249 2.721932 3.871954 3.835896 42 H 5.366669 6.103413 5.432292 6.186901 6.105121 43 H 4.928061 5.063713 4.697642 5.102140 5.382866 44 H 2.751207 1.090922 2.188837 2.817205 4.234490 45 H 3.312754 1.090607 2.180967 2.755659 4.191739 46 H 5.994839 4.213030 2.775128 2.167294 1.091784 47 H 6.796017 4.718862 3.511390 2.173510 1.092614 48 H 5.799470 4.243851 2.822625 2.173367 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736847 6.615094 5.704490 0.000000 20 C 3.596101 2.537541 1.474790 4.229806 0.000000 21 C 4.716961 3.036208 2.503739 3.720617 1.399604 22 C 5.972825 4.412472 3.775680 2.454057 2.420633 23 C 6.317497 5.203833 4.268393 1.436112 2.793696 24 C 5.537319 4.937672 3.764167 2.455442 2.420114 25 C 4.154473 3.755224 2.486277 3.722398 1.399142 26 C 3.866683 6.242841 5.754603 10.282073 6.760475 27 C 4.885394 7.247010 6.567757 10.532266 7.383088 28 C 6.141454 8.539988 7.921705 11.870811 8.765072 29 C 6.585695 8.989237 8.557543 12.909328 9.551844 30 C 5.871998 8.206448 7.956169 12.715056 9.086102 31 C 4.524450 6.839938 6.597427 11.468142 7.751232 32 H 6.774209 7.957296 7.052625 8.818161 7.121466 33 H 5.701658 7.617132 7.188092 11.214535 8.035839 34 H 2.487081 4.230337 3.210627 7.090697 3.800916 35 H 2.119599 4.263418 4.327891 9.794837 5.699095 36 H 3.490986 1.079655 2.207287 6.609233 2.937691 37 H 4.822126 2.755262 2.728332 4.586157 2.159835 38 H 6.860842 5.079922 4.649992 2.672703 3.404139 39 H 6.179379 5.874361 4.633333 2.675142 3.403468 40 H 3.774590 4.019629 2.684004 4.596708 2.149220 41 H 4.908801 7.154332 6.300335 9.778925 6.929056 42 H 7.651479 10.057374 9.635872 13.929523 10.624382 43 H 6.513335 8.760341 8.651310 13.602073 9.856079 44 H 3.365161 5.100322 4.957170 9.802238 6.066158 45 H 2.568456 3.917153 3.500305 8.041686 4.420354 46 H 2.772330 4.813808 4.207803 8.592468 5.106694 47 H 2.698946 4.504492 4.415962 9.459844 5.607638 48 H 3.440161 5.718360 5.414514 10.252713 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385559 0.000000 23 C 2.408031 1.399156 0.000000 24 C 2.786659 2.423859 1.398577 0.000000 25 C 2.412624 2.787740 2.408675 1.386176 0.000000 26 C 8.013206 9.053717 9.017485 7.926848 6.721601 27 C 8.694297 9.601343 9.367014 8.164621 7.085253 28 C 10.077539 10.985342 10.729424 9.507500 8.451653 29 C 10.826091 11.833551 11.705144 10.539130 9.401995 30 C 10.294885 11.402230 11.435848 10.363743 9.137977 31 C 8.936798 10.067974 10.160452 9.138080 7.880637 32 H 7.866157 8.297791 8.033439 7.296332 6.810647 33 H 9.034854 9.989218 10.047488 9.158043 8.113387 34 H 5.114112 5.997632 5.838599 4.730542 3.554498 35 H 6.792589 8.061645 8.388953 7.537156 6.164170 36 H 2.942496 4.260687 5.270289 5.276373 4.276985 37 H 1.084689 2.134244 3.386450 3.871070 3.400017 38 H 2.148081 1.083977 2.155229 3.405046 3.871678 39 H 3.870668 3.405182 2.154712 1.084022 2.148203 40 H 3.393441 3.871312 3.392245 2.143870 1.083589 41 H 8.259180 9.051355 8.684963 7.430038 6.452344 42 H 11.904519 12.901065 12.745167 11.559789 10.444195 43 H 11.017230 12.176731 12.294250 11.268952 10.010570 44 H 7.000646 8.155172 8.481047 7.729640 6.504153 45 H 5.335779 6.428372 6.732151 6.033088 4.856846 46 H 6.466379 7.451906 7.321210 6.158727 4.928059 47 H 6.815336 7.969945 8.109831 7.133490 5.818668 48 H 7.846086 8.947731 8.940504 7.825693 6.543673 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406113 1.385627 0.000000 29 C 2.823760 2.428200 1.385303 0.000000 30 C 2.442375 2.786118 2.382153 1.390365 0.000000 31 C 1.394679 2.379202 2.721841 2.393471 1.384077 32 H 5.593476 5.534136 6.330306 7.105553 7.152883 33 H 3.019727 3.469735 3.844892 3.858178 3.447609 34 H 3.197858 3.606721 4.991640 5.875754 5.636260 35 H 2.754172 4.036346 4.995232 5.050226 4.094225 36 H 7.295912 8.321777 9.609461 10.027731 9.200098 37 H 8.304773 9.126059 10.494086 11.127574 10.472198 38 H 10.023678 10.615786 12.000325 12.818087 12.341105 39 H 8.159328 8.213727 9.504801 10.629726 10.595314 40 H 5.919113 6.168650 7.513758 8.513435 8.340370 41 H 2.144865 1.081638 2.146959 3.403023 3.867647 42 H 3.906722 3.403314 2.146101 1.083181 2.163163 43 H 3.409226 3.869089 3.379090 2.163223 1.083492 44 H 2.739959 3.975688 4.908716 4.965724 4.040377 45 H 3.460699 4.470271 5.690231 6.117243 5.424757 46 H 3.333186 3.681718 4.778982 5.486040 5.257749 47 H 4.013768 4.746900 5.674773 6.000379 5.437225 48 H 2.671074 3.207180 3.963449 4.282196 3.889739 31 32 33 34 35 31 C 0.000000 32 H 6.445931 0.000000 33 H 2.996566 4.159722 0.000000 34 H 4.437096 4.939916 4.869694 0.000000 35 H 2.818359 7.125805 4.747674 3.513656 0.000000 36 H 7.836374 8.765353 8.550477 5.269004 5.208811 37 H 9.092917 8.316929 9.209487 5.641973 6.802748 38 H 10.992750 9.037881 10.823190 7.016917 8.929163 39 H 9.444909 7.354581 9.434087 5.015152 8.076603 40 H 7.140277 6.470398 7.535948 2.782423 5.624409 41 H 3.366520 5.177063 4.032664 3.162784 4.519488 42 H 3.386883 7.870611 4.620328 6.928506 6.058349 43 H 2.134818 7.948997 3.989547 6.558174 4.566187 44 H 2.807417 5.157402 2.724540 3.622963 2.577329 45 H 4.108236 4.586083 3.808719 2.526789 3.065437 46 H 4.264025 7.361663 6.146270 2.675808 3.060792 47 H 4.441028 8.569523 6.762626 3.924962 2.517551 48 H 3.087197 7.837847 5.632213 3.766556 2.474358 36 37 38 39 40 36 H 0.000000 37 H 2.339192 0.000000 38 H 4.728329 2.460359 0.000000 39 H 6.286829 4.955030 4.298833 0.000000 40 H 4.741720 4.295194 4.955258 2.475044 0.000000 41 H 8.230035 8.802752 10.088068 7.376619 5.491331 42 H 11.091867 12.210732 13.889908 11.610142 9.536101 43 H 9.704332 11.110289 13.083514 11.553357 9.254919 44 H 5.990941 6.998026 8.950659 8.257096 6.086076 45 H 4.823332 5.433166 7.239414 6.612074 4.566688 46 H 5.825260 6.905182 8.480461 6.378858 4.037216 47 H 5.397031 7.009432 8.906467 7.542786 5.143951 48 H 6.716421 8.127487 9.939412 8.087390 5.699525 41 42 43 44 45 41 H 0.000000 42 H 4.287113 0.000000 43 H 4.950685 2.521486 0.000000 44 H 4.457225 5.962073 4.520970 0.000000 45 H 4.539063 7.172053 6.078760 1.773632 0.000000 46 H 3.520189 6.447632 6.092843 4.761690 4.400320 47 H 4.914670 6.921817 6.018859 4.921238 4.846859 48 H 3.562812 5.185038 4.589711 4.430015 4.750942 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773432 1.772130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329377 0.0729410 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982333860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5557833377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000373 0.000196 -0.000281 Rot= 1.000000 -0.000009 0.000006 -0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3651. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3663 3662. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3651. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3663 3662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 7 cycles NFock= 7 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 0.000004608 0.000004072 -0.000003355 2 9 -0.000002462 0.000007237 0.000000769 3 9 0.000004972 0.000003509 0.000000234 4 8 -0.000003022 0.000002664 -0.000007724 5 7 0.000010829 0.000004541 -0.000000153 6 7 0.000002975 -0.000000659 -0.000002327 7 7 0.000009690 -0.000000257 0.000001258 8 7 -0.000004907 -0.000004441 0.000007801 9 7 -0.000005059 0.000001365 -0.000007136 10 6 -0.000000120 -0.000002682 0.000010520 11 6 -0.000027260 -0.000002579 -0.000006160 12 6 -0.000016051 -0.000003873 -0.000002770 13 6 0.000001620 0.000019009 -0.000004279 14 6 0.000003708 -0.000002309 -0.000003941 15 6 0.000002412 0.000003796 0.000002851 16 6 0.000006175 0.000002130 0.000001080 17 6 -0.000000402 -0.000004620 -0.000003632 18 6 0.000005284 -0.000000146 -0.000000930 19 6 0.000010897 -0.000006961 0.000010539 20 6 -0.000003467 0.000001975 -0.000003261 21 6 -0.000004375 0.000004685 0.000000460 22 6 0.000006329 -0.000008098 -0.000004422 23 6 -0.000007004 0.000000350 -0.000000468 24 6 0.000002930 -0.000006349 0.000007249 25 6 -0.000003926 0.000002098 -0.000008105 26 6 0.000007721 -0.000013015 0.000009265 27 6 0.000001959 0.000004540 -0.000010086 28 6 -0.000022771 0.000001529 0.000008481 29 6 0.000013195 -0.000004641 0.000000547 30 6 0.000003398 0.000005633 -0.000006257 31 6 0.000000043 -0.000008956 -0.000001143 32 1 0.000006231 0.000000199 0.000002289 33 1 0.000005557 -0.000003715 0.000007025 34 1 -0.000002464 -0.000002429 0.000004394 35 1 -0.000002007 0.000000111 -0.000001281 36 1 0.000000674 -0.000001527 0.000002989 37 1 0.000000336 -0.000001809 -0.000002119 38 1 -0.000001749 0.000001056 0.000001825 39 1 -0.000000077 0.000001826 -0.000002849 40 1 -0.000001682 0.000001604 -0.000004779 41 1 -0.000001766 0.000001253 -0.000001538 42 1 -0.000003061 0.000000888 0.000004128 43 1 0.000000073 0.000002093 0.000000213 44 1 0.000001002 -0.000006739 0.000007900 45 1 0.000009339 0.000009813 -0.000003424 46 1 -0.000003221 0.000002091 -0.000001257 47 1 -0.000004889 -0.000003734 -0.000000854 48 1 -0.000000212 -0.000000528 0.000002435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027260 RMS 0.000005973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000003544 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= 8.03D-09 DEPred=-5.02D-09 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.70D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00018 0.00196 0.00328 0.00356 0.00371 Eigenvalues --- 0.00643 0.00737 0.00780 0.00989 0.01356 Eigenvalues --- 0.01470 0.01534 0.01664 0.01815 0.01860 Eigenvalues --- 0.01918 0.02008 0.02020 0.02097 0.02121 Eigenvalues --- 0.02150 0.02195 0.02245 0.02276 0.02316 Eigenvalues --- 0.02413 0.02503 0.02538 0.02676 0.02893 Eigenvalues --- 0.02962 0.03236 0.03541 0.03965 0.04488 Eigenvalues --- 0.04550 0.04654 0.04960 0.05270 0.05302 Eigenvalues --- 0.05500 0.05578 0.05818 0.06514 0.07143 Eigenvalues --- 0.07466 0.07605 0.08192 0.08467 0.10539 Eigenvalues --- 0.11334 0.12297 0.12713 0.13226 0.13982 Eigenvalues --- 0.14395 0.14461 0.14694 0.14901 0.15206 Eigenvalues --- 0.15489 0.15504 0.15689 0.15958 0.16311 Eigenvalues --- 0.16509 0.17283 0.17640 0.18162 0.19484 Eigenvalues --- 0.19775 0.20138 0.20956 0.21132 0.21738 Eigenvalues --- 0.21909 0.22138 0.22639 0.23177 0.23456 Eigenvalues --- 0.23867 0.24287 0.25480 0.26074 0.27050 Eigenvalues --- 0.27645 0.27924 0.28456 0.29673 0.30395 Eigenvalues --- 0.31038 0.31620 0.32530 0.32714 0.33667 Eigenvalues --- 0.33947 0.33979 0.34461 0.34537 0.34697 Eigenvalues --- 0.34856 0.35163 0.35387 0.35473 0.35592 Eigenvalues --- 0.35867 0.35880 0.36154 0.36395 0.36548 Eigenvalues --- 0.36748 0.37708 0.37984 0.38602 0.39304 Eigenvalues --- 0.39704 0.41205 0.42372 0.42778 0.42955 Eigenvalues --- 0.44501 0.45682 0.46294 0.46372 0.47180 Eigenvalues --- 0.47407 0.47676 0.48535 0.48935 0.49725 Eigenvalues --- 0.50664 0.51469 0.52363 0.53825 0.56756 Eigenvalues --- 0.59497 0.63532 1.23395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 234 233 232 231 230 RFO step: Lambda=-6.53932082D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.11047 0.25422 0.18083 0.33064 0.12383 Iteration 1 RMS(Cart)= 0.00038824 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27947 0.00000 -0.00002 0.00001 -0.00001 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00001 3.24842 R3 2.56284 0.00000 0.00001 0.00001 0.00002 2.56286 R4 2.53568 0.00000 0.00001 0.00001 0.00002 2.53569 R5 2.64895 -0.00001 0.00000 0.00000 0.00001 2.64895 R6 1.83713 0.00001 0.00001 0.00000 0.00001 1.83714 R7 2.55464 0.00001 0.00000 0.00000 -0.00001 2.55463 R8 2.54391 -0.00001 -0.00002 -0.00001 -0.00003 2.54388 R9 2.73067 0.00000 0.00001 0.00001 0.00002 2.73069 R10 2.49388 0.00000 0.00000 -0.00001 0.00000 2.49387 R11 2.56898 0.00001 0.00000 0.00000 0.00000 2.56899 R12 2.49254 0.00001 0.00002 0.00001 0.00003 2.49257 R13 2.46015 0.00000 -0.00001 -0.00001 -0.00001 2.46014 R14 2.60674 -0.00001 -0.00001 -0.00002 -0.00002 2.60672 R15 2.19088 -0.00001 -0.00001 -0.00001 -0.00001 2.19087 R16 2.04182 0.00001 0.00001 0.00001 0.00002 2.04184 R17 2.04212 -0.00001 -0.00002 0.00000 -0.00002 2.04210 R18 2.93609 0.00000 -0.00001 0.00000 -0.00001 2.93608 R19 2.06154 -0.00001 -0.00001 0.00000 -0.00002 2.06153 R20 2.06095 -0.00001 -0.00002 0.00000 -0.00002 2.06093 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95613 R22 2.88416 0.00000 -0.00002 -0.00002 -0.00004 2.88412 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00001 0.00001 2.84629 R25 2.06468 0.00000 0.00001 0.00000 0.00001 2.06470 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06474 0.00001 0.00001 0.00001 0.00002 2.06476 R28 2.06418 0.00000 -0.00001 0.00000 -0.00001 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04025 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78695 -0.00001 -0.00001 0.00000 -0.00001 2.78693 R32 2.71386 0.00001 0.00002 0.00001 0.00003 2.71389 R33 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R34 2.64400 0.00000 0.00000 0.00001 0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00001 2.61833 R36 2.04976 0.00000 -0.00001 0.00000 -0.00001 2.04976 R37 2.64402 0.00000 0.00000 -0.00002 -0.00002 2.64400 R38 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 R39 2.64293 0.00000 0.00001 -0.00001 0.00000 2.64293 R40 2.61949 0.00001 0.00002 0.00001 0.00003 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00001 0.00000 0.00001 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63556 0.00001 0.00001 0.00000 0.00001 2.63557 R45 2.61845 -0.00001 -0.00002 -0.00001 -0.00003 2.61842 R46 2.04400 0.00000 -0.00001 0.00000 -0.00001 2.04399 R47 2.61784 -0.00001 -0.00003 0.00000 -0.00003 2.61781 R48 2.62741 0.00000 -0.00001 0.00000 0.00000 2.62741 R49 2.04691 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61553 0.00001 0.00001 0.00001 0.00002 2.61555 R51 2.04750 0.00000 0.00000 0.00001 0.00001 2.04751 A1 1.56224 0.00000 0.00001 -0.00001 0.00000 1.56224 A2 1.86725 0.00000 -0.00002 0.00000 -0.00002 1.86723 A3 1.91280 0.00000 0.00001 0.00001 0.00002 1.91282 A4 2.10683 0.00000 -0.00002 0.00000 -0.00002 2.10681 A5 2.26124 0.00000 0.00001 -0.00001 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00001 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00001 0.00001 1.78504 A8 1.95884 0.00000 0.00001 0.00000 0.00002 1.95885 A9 2.01129 -0.00001 0.00000 -0.00001 -0.00002 2.01128 A10 2.12193 0.00000 0.00001 0.00001 0.00002 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92927 -0.00001 -0.00001 -0.00001 -0.00002 1.92925 A13 2.14403 0.00000 0.00001 0.00002 0.00002 2.14405 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00001 -0.00001 0.00000 1.95484 A16 1.90596 0.00000 0.00006 0.00000 0.00006 1.90602 A17 1.85583 -0.00001 -0.00011 0.00000 -0.00011 1.85573 A18 1.92849 0.00000 0.00005 -0.00001 0.00004 1.92853 A19 1.91800 0.00001 0.00001 0.00001 0.00001 1.91801 A20 1.89865 0.00000 -0.00002 0.00000 -0.00001 1.89864 A21 1.91667 0.00000 -0.00001 0.00001 0.00000 1.91667 A22 1.92925 0.00000 -0.00003 0.00000 -0.00003 1.92922 A23 1.86683 0.00000 -0.00002 -0.00001 -0.00003 1.86680 A24 1.91669 0.00000 -0.00002 0.00000 -0.00002 1.91667 A25 1.90671 0.00001 0.00009 0.00000 0.00008 1.90679 A26 1.92702 0.00000 -0.00001 0.00001 0.00000 1.92702 A27 1.94215 0.00001 0.00003 0.00001 0.00005 1.94220 A28 1.92729 0.00000 0.00001 -0.00001 0.00000 1.92729 A29 1.88480 0.00000 0.00001 -0.00002 -0.00001 1.88479 A30 1.91560 0.00000 -0.00004 0.00001 -0.00003 1.91556 A31 1.90364 0.00000 -0.00002 0.00000 -0.00002 1.90362 A32 1.88921 0.00000 0.00001 0.00001 0.00001 1.88923 A33 1.92020 0.00000 0.00000 0.00001 0.00001 1.92021 A34 1.92792 0.00000 0.00001 0.00000 0.00002 1.92794 A35 1.92803 0.00000 0.00001 0.00001 0.00002 1.92805 A36 1.89996 0.00000 0.00000 -0.00001 -0.00001 1.89995 A37 1.89505 0.00000 -0.00001 -0.00001 -0.00001 1.89504 A38 1.89195 0.00000 -0.00001 -0.00001 -0.00002 1.89194 A39 1.98440 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0.00124 D121 3.13238 0.00000 -0.00006 -0.00002 -0.00008 3.13229 D122 0.00130 0.00000 0.00002 0.00000 0.00003 0.00132 D123 -0.00864 0.00000 -0.00005 -0.00002 -0.00006 -0.00871 D124 -3.13972 0.00000 0.00004 0.00001 0.00004 -3.13968 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002510 0.000006 NO RMS Displacement 0.000388 0.000004 NO Predicted change in Energy=-1.148169D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988530 7.925084 6.666728 2 9 0 -2.032111 10.800148 2.837386 3 9 0 2.387640 9.510206 -0.021455 4 8 0 1.075893 8.398658 4.442575 5 7 0 1.120333 11.153759 5.092984 6 7 0 2.125765 10.890825 5.957552 7 7 0 2.739792 12.499578 4.489734 8 7 0 -0.505169 7.357785 6.483448 9 7 0 3.779340 4.284908 11.994679 10 6 0 3.068384 11.722418 5.555638 11 6 0 1.508259 12.107705 4.226005 12 6 0 -0.107276 10.392655 5.135202 13 6 0 -0.066075 9.167994 4.179948 14 6 0 -1.360520 8.308909 4.362909 15 6 0 -1.357732 7.090948 3.428038 16 6 0 -1.491135 7.853033 5.792498 17 6 0 -2.205361 7.240668 8.035359 18 6 0 -0.886380 7.012507 7.763390 19 6 0 2.993032 4.750101 11.280939 20 6 0 0.113093 6.438045 8.683189 21 6 0 -0.103998 6.415836 10.065681 22 6 0 0.834661 5.860956 10.920555 23 6 0 2.016632 5.324527 10.398251 24 6 0 2.249175 5.351263 9.019402 25 6 0 1.301640 5.904929 8.172549 26 6 0 0.048604 9.657472 2.738914 27 6 0 1.174547 9.344578 1.979859 28 6 0 1.292222 9.826414 0.686065 29 6 0 0.322373 10.622823 0.099431 30 6 0 -0.806487 10.941961 0.845714 31 6 0 -0.921997 10.458229 2.137363 32 1 0 4.026190 11.775024 6.052945 33 1 0 0.868737 12.478483 3.437777 34 1 0 0.945586 7.984788 5.312549 35 1 0 -2.220466 8.939514 4.125037 36 1 0 -2.753202 7.027853 8.941030 37 1 0 -1.004587 6.851900 10.484406 38 1 0 0.662317 5.848968 11.990679 39 1 0 3.167298 4.937659 8.618042 40 1 0 1.476149 5.923220 7.103255 41 1 0 1.956083 8.733286 2.410504 42 1 0 0.450907 10.983073 -0.913962 43 1 0 -1.597007 11.561138 0.438701 44 1 0 -0.943540 11.046102 4.882693 45 1 0 -0.223725 10.055628 6.165860 46 1 0 -0.469927 6.482122 3.610009 47 1 0 -2.246667 6.478296 3.596213 48 1 0 -1.352121 7.411034 2.383691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883091 0.000000 3 F 8.726259 5.419513 0.000000 4 O 4.657323 4.243050 4.783699 0.000000 5 N 5.457450 3.892385 5.519494 2.831182 0.000000 6 N 5.954374 5.199191 6.141922 3.099724 1.351853 7 N 7.647154 5.328168 5.423207 4.425871 2.190385 8 N 2.553919 5.241677 7.437406 2.783583 4.357186 9 N 9.351043 12.652166 13.176799 9.014756 10.093801 10 C 7.234671 5.852737 6.038316 4.031912 2.081424 11 C 6.608521 4.021466 5.055812 3.740438 1.346162 12 C 4.090978 3.025062 5.796070 2.419845 1.445020 13 C 4.033564 2.886467 4.877460 1.401765 2.486857 14 C 2.846984 2.997420 5.891898 2.439367 3.844582 15 C 3.720805 3.815995 5.637342 2.943114 5.041754 16 C 1.735414 4.208423 7.182838 2.951208 4.266600 17 C 1.718991 6.302288 9.547707 5.001566 5.918623 18 C 2.540571 6.318578 8.806901 4.098749 5.320520 19 C 8.194543 11.539008 12.278811 7.984398 9.099704 20 C 3.987162 7.602845 9.506974 4.770093 6.011827 21 C 4.706510 8.671104 10.841295 6.078079 6.976719 22 C 6.080498 9.897051 11.638571 6.961490 7.877560 23 C 6.763047 10.175530 11.235116 6.767965 7.932790 24 C 6.292312 9.286392 9.952540 5.622326 7.096478 25 C 4.975348 7.971262 9.017710 4.492477 6.088251 26 C 5.258618 2.375874 3.621107 2.354229 2.988164 27 C 6.427512 3.624457 2.346121 2.639975 3.601058 28 C 7.596593 4.077687 1.341831 4.024507 4.605684 29 C 7.833853 3.615444 2.349013 4.937368 5.084703 30 C 6.909924 2.342866 3.606155 4.790528 4.668704 31 C 5.585922 1.356205 4.063612 3.680679 3.659312 32 H 8.025276 6.927713 6.686746 4.764178 3.122739 33 H 6.785136 3.404731 4.804583 4.206840 2.134924 34 H 4.161086 4.787417 5.732191 0.972175 3.181372 35 H 2.842390 2.270568 6.225249 3.355494 4.123196 36 H 2.456187 7.211425 10.626216 6.064419 6.843598 37 H 4.434233 8.667259 11.355479 6.574541 7.217251 38 H 6.781106 10.749739 12.675676 7.977834 8.713713 39 H 7.115234 9.737485 9.805965 5.812660 7.433438 40 H 4.912370 7.368171 8.028622 3.656120 5.614831 41 H 6.574026 4.512188 2.589260 2.239648 3.708486 42 H 8.868364 4.502383 2.591687 5.980159 6.046542 43 H 7.344763 2.553843 4.505050 5.759920 5.404835 44 H 4.135881 2.329970 6.124247 3.358686 2.077350 45 H 3.526221 3.860480 6.737920 2.721079 2.040452 46 H 4.215333 4.656470 5.524718 2.599199 5.152896 47 H 3.474423 4.393205 6.614892 3.929824 5.952895 48 H 4.613728 3.486304 4.917017 3.333115 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262654 0.000000 8 N 4.436300 6.398649 0.000000 9 N 9.100514 11.175225 7.627139 0.000000 10 C 1.319701 1.359449 5.716742 9.863227 0.000000 11 C 2.204624 1.319011 5.631313 11.256388 2.085752 12 C 2.431235 3.600215 3.344626 9.973102 3.468407 13 C 3.306386 4.366727 2.962393 9.985077 4.271117 14 C 4.622052 5.864329 2.476479 10.042642 5.717503 15 C 5.742148 6.868055 3.183330 10.375485 6.750385 16 C 4.726246 6.417813 1.301849 8.886871 5.984769 17 C 6.033207 8.042520 2.304951 7.760758 7.351700 18 C 5.232153 7.346693 1.379417 6.863858 6.534340 19 C 8.173071 10.307230 6.484855 1.159357 9.022081 20 C 5.595284 7.824755 2.463134 5.389186 6.814684 21 C 6.471020 8.728702 3.725667 4.831376 7.652732 22 C 7.183170 9.436964 4.870684 3.508390 8.254004 23 C 7.121475 9.322816 5.081270 2.595482 8.092595 24 C 6.330632 8.476851 4.247776 3.511522 7.297971 25 C 5.517658 7.689005 2.868521 4.834474 6.619122 26 C 4.024349 4.287824 4.429081 11.333667 4.617035 27 C 4.372383 4.324753 5.201068 11.518760 4.693286 28 C 5.442089 4.869205 6.552434 12.836619 5.519268 29 C 6.135277 5.351718 7.218100 13.914622 6.206439 30 C 5.893352 5.318002 6.687388 13.771186 6.148750 31 C 4.906102 4.807229 5.354900 12.545084 5.404250 32 H 2.098218 2.150215 6.342755 9.563837 1.080496 33 H 3.232652 2.146603 6.114350 12.199460 3.145698 34 H 3.202172 4.927426 1.966933 8.146786 4.305258 35 H 5.104455 6.116472 3.317562 10.935918 6.145170 36 H 6.901306 8.940179 3.346972 7.715090 8.209183 37 H 6.826744 9.047250 4.063620 5.635275 8.037649 38 H 7.997540 10.237710 5.828306 3.487425 9.038602 39 H 6.603271 8.626025 4.888815 3.493186 7.444532 40 H 5.139235 7.188586 2.523442 5.649317 6.209752 41 H 4.155155 4.372911 4.953648 10.722347 4.479285 42 H 7.073285 6.061247 8.293278 14.919011 7.018087 43 H 6.690745 6.008274 7.443068 14.676146 6.926394 44 H 3.255775 3.979189 4.044536 10.890348 4.123809 45 H 2.502209 4.191028 2.731013 9.126931 3.740126 46 H 5.628964 6.876481 3.004110 9.653326 6.615574 47 H 6.645637 7.868861 3.484600 10.566831 7.719451 48 H 6.080881 6.860936 4.186665 11.334709 6.941912 11 12 13 14 15 11 C 0.000000 12 C 2.525468 0.000000 13 C 3.335049 1.553706 0.000000 14 C 4.762299 2.551286 1.564318 0.000000 15 C 5.832539 3.921648 2.558880 1.535389 0.000000 16 C 5.436221 2.965938 2.521951 1.506190 2.487818 17 C 7.210423 4.769476 4.811998 3.916859 4.687035 18 C 6.648943 4.351986 4.261465 3.669978 4.361605 19 C 10.301019 8.900584 8.905054 8.915025 9.277756 20 C 7.345613 5.317491 5.269146 4.933202 5.496018 21 C 8.312554 6.334408 6.497512 6.138744 6.788661 22 C 9.181101 7.409038 7.561984 7.335804 7.902991 23 C 9.185128 7.608981 7.601132 7.532400 7.942949 24 C 8.317158 6.786420 6.583930 6.592458 6.877473 25 C 7.354749 5.599125 5.334707 5.232549 5.566802 26 C 3.216470 2.511372 1.526210 2.538033 3.006612 27 C 3.576508 3.563387 2.531940 3.630166 3.686260 28 C 4.216887 4.698303 3.806010 4.781113 4.692915 29 C 4.543106 5.059305 4.349487 5.134547 5.135808 30 C 4.259504 4.380678 3.848673 4.428383 4.669322 31 C 3.604073 3.107267 2.563096 3.124889 3.632394 32 H 3.128636 4.454069 5.201091 6.624713 7.603770 33 H 1.080632 2.860861 3.519094 4.817759 5.829476 34 H 4.300655 2.633970 1.925155 2.514955 3.107347 35 H 4.893978 2.756380 2.167169 1.092590 2.155763 36 H 8.136118 5.727752 5.871010 4.953772 5.687213 37 H 8.550174 6.477353 6.781688 6.302563 7.069242 38 H 10.008875 8.260444 8.517864 8.265958 8.884927 39 H 8.570413 7.253275 6.931603 7.069132 7.214478 40 H 6.821103 5.133840 4.631710 4.609523 4.785571 41 H 3.857888 3.799334 2.721953 3.871929 3.835886 42 H 5.366755 6.103487 5.432283 6.186904 6.105143 43 H 4.927990 5.063771 4.697640 5.102189 5.382935 44 H 2.751283 1.090913 2.188854 2.817139 4.234479 45 H 3.312676 1.090597 2.180961 2.755715 4.191774 46 H 5.994986 4.213076 2.775219 2.167294 1.091779 47 H 6.796054 4.718865 3.511439 2.173527 1.092625 48 H 5.799536 4.243880 2.822652 2.173373 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226349 1.365919 0.000000 19 C 7.736855 6.615134 5.704513 0.000000 20 C 3.596086 2.537541 1.474782 4.229835 0.000000 21 C 4.716967 3.036162 2.503734 3.720634 1.399609 22 C 5.972828 4.412448 3.775678 2.454066 2.420640 23 C 6.317495 5.203852 4.268401 1.436126 2.793711 24 C 5.537299 4.937721 3.764174 2.455457 2.420120 25 C 4.154437 3.755273 2.486277 3.722435 1.399146 26 C 3.866674 6.242886 5.754597 10.281932 6.760419 27 C 4.885364 7.247020 6.567740 10.532150 7.383038 28 C 6.141414 8.539982 7.921673 11.870680 8.765009 29 C 6.585709 8.989292 8.557554 12.909198 9.551810 30 C 5.872043 8.206547 7.956207 12.714928 9.086083 31 C 4.524486 6.840035 6.597457 11.468005 7.751201 32 H 6.774269 7.957548 7.052697 8.817532 7.121366 33 H 5.701622 7.617253 7.188063 11.214084 8.035685 34 H 2.487031 4.230352 3.210615 7.090621 3.800877 35 H 2.119621 4.263441 4.327904 9.794829 5.699087 36 H 3.490987 1.079657 2.207283 6.609276 2.937687 37 H 4.822137 2.755147 2.728314 4.586172 2.159831 38 H 6.860837 5.079859 4.649975 2.672727 3.404138 39 H 6.179329 5.874422 4.633328 2.675175 3.403464 40 H 3.774525 4.019702 2.684002 4.596758 2.149223 41 H 4.908771 7.154335 6.300322 9.778836 6.929020 42 H 7.651489 10.057420 9.635879 13.929391 10.624345 43 H 6.513401 8.760467 8.651364 13.601941 9.856069 44 H 3.365010 5.100277 4.956972 9.801723 6.065841 45 H 2.568493 3.917386 3.500258 8.041155 4.420102 46 H 2.772277 4.813610 4.207768 8.592737 5.106761 47 H 2.698961 4.504323 4.416007 9.460238 5.607798 48 H 3.440152 5.718251 5.414508 10.252899 6.540430 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408034 1.399147 0.000000 24 C 2.786654 2.423844 1.398577 0.000000 25 C 2.412632 2.787748 2.408699 1.386192 0.000000 26 C 8.013301 9.053765 9.017371 7.926567 6.721314 27 C 8.694407 9.601416 9.366923 8.164346 7.084966 28 C 10.077632 10.985399 10.729321 9.507220 8.451365 29 C 10.826203 11.833619 11.705049 10.538871 9.401740 30 C 10.295003 11.402298 11.435757 10.363501 9.137746 31 C 8.936905 10.068030 10.160350 9.137827 7.880391 32 H 7.866473 8.297932 8.032990 7.295365 6.809838 33 H 9.034987 9.989233 10.047136 9.157369 8.112772 34 H 5.114244 5.997724 5.838535 4.730280 3.554178 35 H 6.792617 8.061662 8.388942 7.537112 6.164113 36 H 2.942395 4.260626 5.270306 5.276446 4.277063 37 H 1.084686 2.134251 3.386451 3.871062 3.400018 38 H 2.148068 1.083980 2.155234 3.405043 3.871690 39 H 3.870664 3.405178 2.154726 1.084023 2.148198 40 H 3.393450 3.871326 3.392279 2.143903 1.083595 41 H 8.259312 9.051454 8.684895 7.429772 6.452058 42 H 11.904626 12.901129 12.745070 11.559531 10.443944 43 H 11.017348 12.176795 12.294159 11.268722 10.010357 44 H 7.000539 8.154968 8.480591 7.728970 6.503510 45 H 5.335825 6.428264 6.731691 6.032329 4.856114 46 H 6.466374 7.451971 7.321423 6.159049 4.928323 47 H 6.815346 7.970048 8.110155 7.133987 5.819113 48 H 7.846094 8.947782 8.940648 7.825896 6.543827 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406100 1.385610 0.000000 29 C 2.823779 2.428193 1.385286 0.000000 30 C 2.442397 2.786111 2.382124 1.390364 0.000000 31 C 1.394684 2.379185 2.721806 2.393474 1.384087 32 H 5.593569 5.534344 6.330486 7.105643 7.152902 33 H 3.019790 3.469928 3.845092 3.858308 3.447618 34 H 3.197819 3.606699 4.991603 5.875732 5.636245 35 H 2.754175 4.036332 4.995208 5.050254 4.094275 36 H 7.295975 8.321798 9.609467 10.027804 9.200222 37 H 8.305004 9.126302 10.494311 11.127821 10.472451 38 H 10.023797 10.615941 12.000465 12.818231 12.341240 39 H 8.158862 8.213250 9.504320 10.629273 10.594890 40 H 5.918614 6.168131 7.513260 8.512991 8.339964 41 H 2.144866 1.081634 2.146935 3.403002 3.867636 42 H 3.906734 3.403310 2.146103 1.083174 2.163144 43 H 3.409246 3.869084 3.379068 2.163228 1.083495 44 H 2.740152 3.975917 4.908967 4.966014 4.040647 45 H 3.460729 4.470275 5.690236 6.117311 5.424864 46 H 3.333246 3.681758 4.779007 5.486101 5.257829 47 H 4.013774 4.746881 5.674733 6.000380 5.437248 48 H 2.671085 3.207136 3.963401 4.282215 3.889799 31 32 33 34 35 31 C 0.000000 32 H 6.445951 0.000000 33 H 2.996536 4.159743 0.000000 34 H 4.437070 4.940060 4.869699 0.000000 35 H 2.818397 7.125844 4.747610 3.513628 0.000000 36 H 7.836496 8.765661 8.550649 5.269026 5.208843 37 H 9.093160 8.317675 9.209927 5.642226 6.802799 38 H 10.992869 9.038278 10.823364 7.017078 8.929180 39 H 9.444481 7.353026 9.433056 5.014706 8.076506 40 H 7.139852 6.469116 7.534994 2.781759 5.624303 41 H 3.366509 5.177344 4.032879 3.162786 4.519482 42 H 3.386874 7.870681 4.620440 6.928482 6.058372 43 H 2.134830 7.948951 3.989471 6.558160 4.566255 44 H 2.807649 5.157425 2.724674 3.622875 2.577265 45 H 4.108340 4.585940 3.808691 2.526620 3.065558 46 H 4.264092 7.361916 6.146383 2.675878 3.060787 47 H 4.441042 8.569690 6.762624 3.925023 2.517525 48 H 3.087245 7.837988 5.632259 3.766545 2.474380 36 37 38 39 40 36 H 0.000000 37 H 2.338937 0.000000 38 H 4.728203 2.460345 0.000000 39 H 6.286935 4.955023 4.298848 0.000000 40 H 4.741840 4.295193 4.955275 2.475055 0.000000 41 H 8.230045 8.803015 10.088254 7.376134 5.490784 42 H 11.091932 12.210973 13.890050 11.609691 9.535670 43 H 9.704487 11.110540 13.083640 11.552952 9.254549 44 H 5.990934 6.998160 8.950556 8.256204 6.085204 45 H 4.823614 5.433550 7.239447 6.611040 4.565641 46 H 5.825028 6.905066 8.480477 6.379276 4.037617 47 H 5.396819 7.009247 8.906475 7.543430 5.144590 48 H 6.716290 8.127423 9.939428 8.087637 5.699736 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950677 2.521469 0.000000 44 H 4.457426 5.962354 4.521211 0.000000 45 H 4.539036 7.172110 6.078883 1.773609 0.000000 46 H 3.520238 6.447698 6.092939 4.761717 4.400334 47 H 4.914671 6.921820 6.018905 4.921180 4.846925 48 H 3.562763 5.185064 4.589806 4.430086 4.750995 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773415 1.772124 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329309 0.0729440 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6012598483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5588098914 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000043 -0.000149 0.000204 Rot= 1.000000 0.000007 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3670 3669. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3670 3669. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001798 -0.000000536 0.000001021 2 9 0.000002016 -0.000000318 -0.000000988 3 9 0.000001034 0.000000704 -0.000000229 4 8 -0.000000449 0.000000696 0.000001455 5 7 -0.000005253 -0.000002473 -0.000001391 6 7 0.000001165 -0.000001026 0.000004158 7 7 0.000000935 0.000002666 -0.000001808 8 7 0.000004192 0.000000380 -0.000001606 9 7 0.000004641 -0.000005292 0.000004044 10 6 0.000002418 -0.000000452 -0.000000043 11 6 0.000003720 0.000001390 0.000001702 12 6 0.000000096 -0.000003396 0.000000317 13 6 0.000000623 -0.000000030 0.000001862 14 6 -0.000001306 0.000002152 -0.000001078 15 6 -0.000000301 -0.000001268 0.000000833 16 6 -0.000002170 0.000003987 -0.000004728 17 6 -0.000001489 -0.000000122 -0.000000934 18 6 -0.000000308 -0.000003343 0.000002447 19 6 -0.000005070 0.000002217 -0.000008549 20 6 0.000001934 -0.000000912 0.000000570 21 6 -0.000000723 -0.000001800 -0.000005475 22 6 -0.000004580 0.000000526 0.000001400 23 6 0.000003496 -0.000001818 0.000000684 24 6 -0.000001197 -0.000000843 -0.000006753 25 6 -0.000000318 0.000000947 0.000004162 26 6 -0.000002143 0.000000961 -0.000001244 27 6 -0.000000014 0.000000135 0.000002389 28 6 0.000001375 0.000001518 -0.000002375 29 6 -0.000003282 0.000001991 0.000001329 30 6 0.000000280 0.000000956 0.000001961 31 6 -0.000002160 0.000003215 -0.000000537 32 1 -0.000001325 -0.000000733 -0.000000270 33 1 0.000000726 -0.000000419 0.000002192 34 1 0.000000016 -0.000000009 -0.000000072 35 1 -0.000000271 -0.000001314 0.000001642 36 1 -0.000000497 0.000000323 0.000000331 37 1 0.000000569 -0.000001495 0.000000849 38 1 0.000000206 -0.000001196 0.000000048 39 1 -0.000001273 -0.000001385 -0.000000056 40 1 -0.000000194 -0.000001525 0.000000371 41 1 -0.000000616 -0.000000031 -0.000000240 42 1 0.000000393 0.000000763 -0.000000032 43 1 0.000001416 0.000000766 0.000001343 44 1 0.000001063 -0.000000364 0.000001238 45 1 0.000001044 0.000001240 -0.000000073 46 1 -0.000000064 0.000000795 0.000000063 47 1 0.000000242 0.000001559 0.000000301 48 1 -0.000000394 0.000002213 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008549 RMS 0.000002092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007824 RMS 0.000001138 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= -1.07D-08 DEPred=-1.15D-08 R= 9.36D-01 Trust test= 9.36D-01 RLast= 1.19D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00153 0.00198 0.00352 0.00392 0.00461 Eigenvalues --- 0.00604 0.00743 0.00827 0.01252 0.01355 Eigenvalues --- 0.01495 0.01593 0.01654 0.01835 0.01896 Eigenvalues --- 0.01940 0.02009 0.02023 0.02108 0.02137 Eigenvalues --- 0.02156 0.02192 0.02267 0.02325 0.02356 Eigenvalues --- 0.02426 0.02494 0.02641 0.02658 0.02793 Eigenvalues --- 0.02978 0.03241 0.03737 0.03912 0.04567 Eigenvalues --- 0.04639 0.04798 0.05015 0.05305 0.05321 Eigenvalues --- 0.05506 0.05584 0.05945 0.06581 0.07330 Eigenvalues --- 0.07499 0.07786 0.08231 0.08597 0.10701 Eigenvalues --- 0.11722 0.12387 0.12975 0.13838 0.14096 Eigenvalues --- 0.14457 0.14604 0.14871 0.14887 0.15384 Eigenvalues --- 0.15490 0.15565 0.15716 0.16030 0.16294 Eigenvalues --- 0.16505 0.17225 0.17627 0.18843 0.19634 Eigenvalues --- 0.19824 0.20860 0.20940 0.21538 0.21822 Eigenvalues --- 0.22183 0.22404 0.22710 0.23397 0.23529 Eigenvalues --- 0.23996 0.24216 0.25746 0.26351 0.27285 Eigenvalues --- 0.27715 0.28422 0.29067 0.30265 0.30406 Eigenvalues --- 0.30984 0.31381 0.32670 0.32799 0.33727 Eigenvalues --- 0.33989 0.34334 0.34492 0.34668 0.34824 Eigenvalues --- 0.34971 0.35380 0.35440 0.35571 0.35660 Eigenvalues --- 0.35909 0.35996 0.36191 0.36497 0.36829 Eigenvalues --- 0.37162 0.37877 0.38002 0.39378 0.39985 Eigenvalues --- 0.40392 0.41958 0.42626 0.42849 0.43451 Eigenvalues --- 0.44487 0.45640 0.46265 0.46528 0.47293 Eigenvalues --- 0.47417 0.47751 0.48709 0.49175 0.49811 Eigenvalues --- 0.51000 0.51572 0.52289 0.53924 0.57820 Eigenvalues --- 0.59534 0.63825 1.25785 En-DIIS/RFO-DIIS IScMMF= 0 using points: 235 234 233 232 231 RFO step: Lambda=-6.20739423D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.41048 0.05547 0.12157 0.13602 0.27647 Iteration 1 RMS(Cart)= 0.00012578 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 3.27946 0.00000 -0.00001 0.00001 0.00000 3.27946 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56286 0.00000 -0.00001 -0.00002 -0.00002 2.56283 R4 2.53569 0.00000 0.00000 0.00003 0.00002 2.53572 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00002 0.00002 1.83716 R7 2.55463 0.00000 0.00000 0.00003 0.00003 2.55466 R8 2.54388 0.00000 0.00001 -0.00001 0.00000 2.54388 R9 2.73069 0.00000 -0.00001 0.00001 0.00000 2.73070 R10 2.49387 0.00000 0.00000 -0.00001 -0.00001 2.49387 R11 2.56899 0.00000 0.00000 0.00002 0.00002 2.56900 R12 2.49257 0.00000 -0.00001 0.00001 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00001 0.00002 2.46015 R14 2.60672 0.00000 0.00001 -0.00001 0.00000 2.60672 R15 2.19087 0.00001 0.00000 0.00001 0.00002 2.19088 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93608 0.00000 0.00000 -0.00004 -0.00004 2.93604 R19 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 R20 2.06093 0.00000 0.00000 0.00000 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00004 0.00004 2.95617 R22 2.88412 0.00000 0.00001 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 -0.00002 -0.00002 2.90144 R24 2.84629 0.00000 -0.00001 0.00001 0.00000 2.84628 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 -0.00001 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00001 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71389 0.00000 0.00000 -0.00001 -0.00002 2.71387 R33 2.64488 0.00000 0.00000 -0.00001 -0.00001 2.64487 R34 2.64400 0.00000 -0.00001 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00002 0.00001 2.61835 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64400 0.00000 0.00001 -0.00002 -0.00001 2.64400 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 -0.00001 0.00001 0.00000 2.61952 R41 2.04851 0.00000 0.00000 -0.00001 -0.00001 2.04849 R42 2.04770 0.00000 0.00000 -0.00001 -0.00001 2.04769 R43 2.63331 0.00000 0.00000 0.00001 0.00001 2.63332 R44 2.63557 0.00000 0.00000 -0.00002 -0.00002 2.63555 R45 2.61842 0.00000 0.00001 -0.00001 -0.00001 2.61842 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00002 0.00002 2.61783 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R50 2.61555 0.00000 0.00000 0.00000 0.00000 2.61555 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86723 0.00000 0.00000 -0.00005 -0.00005 1.86718 A3 1.91282 0.00000 -0.00001 0.00000 -0.00001 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10682 A5 2.26124 0.00000 0.00001 -0.00001 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 -0.00001 0.00001 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00001 0.00000 1.95886 A9 2.01128 0.00000 0.00001 -0.00001 0.00000 2.01128 A10 2.12195 0.00000 -0.00001 0.00002 0.00001 2.12196 A11 2.14994 0.00000 0.00000 -0.00001 -0.00001 2.14992 A12 1.92925 0.00000 0.00001 0.00000 0.00001 1.92925 A13 2.14405 0.00000 -0.00001 0.00001 0.00000 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 0.00000 2.20987 A15 1.95484 0.00000 0.00001 -0.00001 -0.00001 1.95483 A16 1.90602 0.00000 0.00000 0.00001 0.00000 1.90603 A17 1.85573 0.00000 0.00000 -0.00004 -0.00004 1.85568 A18 1.92853 0.00000 0.00000 -0.00001 -0.00001 1.92852 A19 1.91801 0.00000 0.00000 0.00004 0.00004 1.91805 A20 1.89864 0.00000 0.00000 0.00002 0.00001 1.89865 A21 1.91667 0.00000 -0.00001 -0.00001 -0.00002 1.91665 A22 1.92922 0.00000 0.00000 -0.00001 -0.00001 1.92922 A23 1.86680 0.00000 0.00001 0.00001 0.00001 1.86682 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90679 0.00000 0.00000 0.00005 0.00005 1.90684 A26 1.92702 0.00000 0.00000 -0.00004 -0.00004 1.92698 A27 1.94220 0.00000 -0.00001 0.00000 0.00000 1.94220 A28 1.92729 0.00000 0.00000 -0.00003 -0.00002 1.92726 A29 1.88479 0.00000 0.00001 -0.00003 -0.00002 1.88477 A30 1.91556 0.00000 -0.00001 0.00003 0.00002 1.91559 A31 1.90362 0.00000 0.00000 0.00000 0.00001 1.90362 A32 1.88923 0.00000 0.00000 0.00002 0.00001 1.88924 A33 1.92021 0.00000 -0.00001 0.00002 0.00001 1.92022 A34 1.92794 0.00000 0.00000 0.00001 0.00001 1.92795 A35 1.92805 0.00000 0.00000 -0.00002 -0.00002 1.92802 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00001 -0.00001 0.00000 1.89194 A39 1.98440 0.00000 0.00000 -0.00002 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0.00007 0.00010 -0.03559 D49 -3.14107 0.00000 0.00002 -0.00001 0.00001 -3.14106 D50 2.03796 0.00000 0.00002 0.00009 0.00012 2.03807 D51 -1.06742 0.00000 0.00001 0.00001 0.00002 -1.06739 D52 -2.13563 0.00000 0.00002 0.00010 0.00013 -2.13551 D53 1.04218 0.00000 0.00001 0.00002 0.00003 1.04221 D54 1.00224 0.00000 -0.00002 -0.00004 -0.00006 1.00218 D55 3.10029 0.00000 -0.00002 -0.00002 -0.00004 3.10025 D56 -1.08978 0.00000 -0.00001 -0.00004 -0.00005 -1.08983 D57 -1.13639 0.00000 -0.00001 -0.00003 -0.00004 -1.13643 D58 0.96166 0.00000 -0.00001 -0.00001 -0.00003 0.96163 D59 3.05478 0.00000 -0.00001 -0.00003 -0.00004 3.05475 D60 3.07978 0.00000 0.00000 -0.00007 -0.00007 3.07971 D61 -1.10535 0.00000 -0.00001 -0.00005 -0.00006 -1.10541 D62 0.98777 0.00000 0.00000 -0.00007 -0.00007 0.98770 D63 2.36332 0.00000 0.00002 -0.00014 -0.00012 2.36319 D64 -0.79125 0.00000 0.00000 -0.00016 -0.00016 -0.79141 D65 -1.77242 0.00000 0.00001 -0.00014 -0.00012 -1.77255 D66 1.35620 0.00000 -0.00001 -0.00015 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0.00730 0.00000 -0.00001 -0.00003 -0.00004 0.00726 D86 3.13871 0.00000 0.00000 -0.00002 -0.00003 3.13868 D87 -3.11392 0.00000 -0.00001 -0.00002 -0.00003 -3.11395 D88 0.01749 0.00000 0.00000 -0.00001 -0.00002 0.01747 D89 3.14009 0.00000 -0.00001 0.00005 0.00004 3.14013 D90 0.00202 0.00000 -0.00001 0.00002 0.00001 0.00203 D91 0.00863 0.00000 -0.00001 0.00004 0.00002 0.00866 D92 -3.12943 0.00000 -0.00002 0.00001 0.00000 -3.12944 D93 3.13954 0.00000 0.00002 -0.00003 -0.00001 3.13952 D94 0.00018 0.00000 0.00002 -0.00001 0.00000 0.00019 D95 -0.00559 0.00000 0.00002 0.00000 0.00002 -0.00557 D96 3.13825 0.00000 0.00002 0.00001 0.00003 3.13828 D97 -0.00013 0.00000 -0.00001 -0.00001 -0.00002 -0.00015 D98 -3.13654 0.00000 0.00001 -0.00002 -0.00001 -3.13655 D99 3.13921 0.00000 -0.00001 -0.00002 -0.00003 3.13918 D100 0.00281 0.00000 0.00000 -0.00003 -0.00003 0.00278 D101 -3.10662 0.00000 -0.00001 -0.00008 -0.00009 -3.10671 D102 0.02492 0.00000 0.00000 -0.00003 -0.00004 0.02488 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13223 0.00000 0.00001 0.00004 0.00005 3.13228 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02619 D106 3.10458 0.00000 0.00001 0.00007 0.00008 3.10467 D107 -3.13261 0.00000 -0.00001 -0.00008 -0.00009 -3.13270 D108 -0.00183 0.00000 0.00000 -0.00001 -0.00001 -0.00184 D109 3.14068 0.00000 0.00000 0.00007 0.00007 3.14074 D110 0.00094 0.00000 0.00000 0.00001 0.00001 0.00094 D111 0.00923 0.00000 -0.00001 0.00002 0.00001 0.00924 D112 -3.13051 0.00000 -0.00001 -0.00004 -0.00005 -3.13056 D113 -3.14120 0.00000 0.00000 -0.00006 -0.00006 -3.14126 D114 -0.00109 0.00000 0.00000 -0.00001 -0.00001 -0.00110 D115 -0.00147 0.00000 0.00000 0.00000 0.00000 -0.00147 D116 3.13864 0.00000 0.00001 0.00004 0.00005 3.13869 D117 0.00035 0.00000 0.00000 -0.00001 -0.00001 0.00034 D118 3.14134 0.00000 0.00000 0.00005 0.00005 3.14139 D119 -3.13974 0.00000 -0.00001 -0.00006 -0.00006 -3.13980 D120 0.00124 0.00000 0.00000 0.00001 0.00000 0.00125 D121 3.13229 0.00000 0.00001 0.00008 0.00010 3.13239 D122 0.00132 0.00000 0.00000 0.00002 0.00002 0.00134 D123 -0.00871 0.00000 0.00001 0.00002 0.00003 -0.00867 D124 -3.13968 0.00000 0.00000 -0.00005 -0.00005 -3.13973 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000591 0.000006 NO RMS Displacement 0.000126 0.000004 NO Predicted change in Energy=-1.240705D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988492 7.925268 6.666785 2 9 0 -2.032053 10.800210 2.837400 3 9 0 2.387556 9.509893 -0.021515 4 8 0 1.075956 8.398747 4.442648 5 7 0 1.120286 11.153868 5.093039 6 7 0 2.125812 10.890965 5.957529 7 7 0 2.739644 12.499768 4.489678 8 7 0 -0.505186 7.357768 6.483444 9 7 0 3.779260 4.284758 11.994630 10 6 0 3.068373 11.722574 5.555525 11 6 0 1.508085 12.107883 4.226079 12 6 0 -0.107264 10.392669 5.135302 13 6 0 -0.066023 9.168069 4.180005 14 6 0 -1.360465 8.308933 4.362908 15 6 0 -1.357580 7.090965 3.428067 16 6 0 -1.491127 7.853107 5.792508 17 6 0 -2.205360 7.240764 8.035387 18 6 0 -0.886413 7.012478 7.763379 19 6 0 2.993012 4.750026 11.280859 20 6 0 0.113054 6.437982 8.683153 21 6 0 -0.104041 6.415760 10.065637 22 6 0 0.834636 5.860903 10.920519 23 6 0 2.016601 5.324473 10.398213 24 6 0 2.249132 5.351191 9.019361 25 6 0 1.301598 5.904861 8.172511 26 6 0 0.048645 9.657543 2.738961 27 6 0 1.174553 9.344541 1.979891 28 6 0 1.292204 9.826264 0.686058 29 6 0 0.322357 10.622677 0.099394 30 6 0 -0.806454 10.941921 0.845706 31 6 0 -0.921945 10.458288 2.137395 32 1 0 4.026237 11.775181 6.052704 33 1 0 0.868483 12.478653 3.437918 34 1 0 0.945580 7.984853 5.312612 35 1 0 -2.220408 8.939516 4.124966 36 1 0 -2.753192 7.028003 8.941079 37 1 0 -1.004639 6.851799 10.484367 38 1 0 0.662307 5.848921 11.990645 39 1 0 3.167238 4.937556 8.618015 40 1 0 1.476110 5.923146 7.103221 41 1 0 1.956052 8.733211 2.410546 42 1 0 0.450852 10.982799 -0.914053 43 1 0 -1.596977 11.561060 0.438650 44 1 0 -0.943593 11.046054 4.882864 45 1 0 -0.223589 10.055626 6.165965 46 1 0 -0.469736 6.482196 3.610055 47 1 0 -2.246479 6.478258 3.596224 48 1 0 -1.351970 7.411058 2.383724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883059 0.000000 3 F 8.726184 5.419526 0.000000 4 O 4.657327 4.243062 4.783690 0.000000 5 N 5.457343 3.892329 5.519718 2.831195 0.000000 6 N 5.954369 5.199162 6.142055 3.099712 1.351867 7 N 7.647051 5.328003 5.423484 4.425884 2.190391 8 N 2.553914 5.241695 7.437344 2.783611 4.357266 9 N 9.351027 12.652168 13.176745 9.014720 10.093898 10 C 7.234642 5.852633 6.038447 4.031879 2.081433 11 C 6.608367 4.021320 5.056192 3.740499 1.346162 12 C 4.090841 3.025105 5.796221 2.419815 1.445022 13 C 4.033541 2.886477 4.877465 1.401768 2.486837 14 C 2.847019 2.997444 5.891785 2.439380 3.844591 15 C 3.720918 3.816058 5.637098 2.943088 5.041739 16 C 1.735416 4.208406 7.182756 2.951230 4.266587 17 C 1.718985 6.302282 9.547643 5.001572 5.918591 18 C 2.540559 6.318598 8.806846 4.098766 5.320590 19 C 8.194524 11.538978 12.278703 7.984321 9.099748 20 C 3.987147 7.602852 9.506904 4.770079 6.011907 21 C 4.706471 8.671105 10.841234 6.078045 6.976775 22 C 6.080473 9.897044 11.638505 6.961443 7.877601 23 C 6.763034 10.175519 11.235038 6.767918 7.932850 24 C 6.292312 9.286388 9.952457 5.622298 7.096574 25 C 4.975352 7.971266 9.017628 4.492466 6.088358 26 C 5.258591 2.375854 3.621123 2.354249 2.988158 27 C 6.427461 3.624448 2.346134 2.639966 3.601152 28 C 7.596528 4.077687 1.341844 4.024493 4.605819 29 C 7.833796 3.615445 2.349033 4.937371 5.084815 30 C 6.909880 2.342865 3.606172 4.790532 4.668735 31 C 5.585892 1.356193 4.063636 3.680695 3.659286 32 H 8.025294 6.927599 6.686774 4.764110 3.122745 33 H 6.784921 3.404542 4.805081 4.206919 2.134920 34 H 4.161040 4.787401 5.732185 0.972184 3.181413 35 H 2.842445 2.270570 6.225108 3.355498 4.123197 36 H 2.456189 7.211414 10.626154 6.064420 6.843538 37 H 4.434178 8.667274 11.355439 6.574517 7.217307 38 H 6.781079 10.749732 12.675613 7.977779 8.713735 39 H 7.115247 9.737498 9.805899 5.812658 7.433573 40 H 4.912397 7.368188 8.028533 3.656141 5.614971 41 H 6.573953 4.512170 2.589276 2.239615 3.708619 42 H 8.868297 4.502395 2.591698 5.980162 6.046699 43 H 7.344724 2.553857 4.505058 5.759931 5.404873 44 H 4.135612 2.330044 6.124482 3.358661 2.077353 45 H 3.526178 3.860608 6.738012 2.721008 2.040419 46 H 4.215470 4.656509 5.524433 2.599143 5.152857 47 H 3.474589 4.393298 6.614614 3.929795 5.952890 48 H 4.613809 3.486358 4.916740 3.333095 5.240331 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436465 6.398765 0.000000 9 N 9.100684 11.175487 7.627125 0.000000 10 C 1.319697 1.359458 5.716895 9.863495 0.000000 11 C 2.204631 1.319014 5.631390 11.256550 2.085759 12 C 2.431252 3.600220 3.344615 9.973065 3.468415 13 C 3.306373 4.366678 2.962412 9.985053 4.271064 14 C 4.622104 5.864305 2.476467 10.042606 5.717507 15 C 5.742143 6.867999 3.183251 10.375352 6.750329 16 C 4.726316 6.417808 1.301858 8.886868 5.984812 17 C 6.033283 8.042527 2.304953 7.760751 7.351774 18 C 5.232328 7.346820 1.379418 6.863850 6.534520 19 C 8.173189 10.307417 6.484821 1.159366 9.022281 20 C 5.595470 7.824926 2.463117 5.389185 6.814901 21 C 6.471187 8.728862 3.725642 4.831377 7.652947 22 C 7.183309 9.437124 4.870664 3.508384 8.254206 23 C 7.121617 9.323006 5.081251 2.595481 8.092808 24 C 6.330807 8.477074 4.247764 3.511523 7.298207 25 C 5.517854 7.689216 2.868511 4.834474 6.619357 26 C 4.024318 4.287742 4.429091 11.333654 4.616941 27 C 4.372405 4.324811 5.201036 11.518719 4.693266 28 C 5.442141 4.869315 6.552387 12.836571 5.519282 29 C 6.135322 5.351760 7.218071 13.914598 6.206428 30 C 5.893345 5.317916 6.687376 13.771169 6.148667 31 C 4.906064 4.807090 5.354910 12.545075 5.404135 32 H 2.098216 2.150209 6.342939 9.564200 1.080490 33 H 3.232657 2.146599 6.114381 12.199584 3.145701 34 H 3.202242 4.927509 1.966928 8.146767 4.305324 35 H 5.104515 6.116415 3.317579 10.935922 6.145170 36 H 6.901357 8.940158 3.346976 7.715082 8.209238 37 H 6.826920 9.047403 4.063600 5.635271 8.037869 38 H 7.997658 10.237852 5.828286 3.487408 9.038789 39 H 6.603472 8.626300 4.888816 3.493171 7.444802 40 H 5.139450 7.188817 2.523450 5.649309 6.209994 41 H 4.155215 4.373072 4.953588 10.722289 4.479335 42 H 7.073371 6.061359 8.293240 14.918987 7.018129 43 H 6.690756 6.008184 7.443064 14.676143 6.926326 44 H 3.255796 3.979211 4.044442 10.890256 4.123836 45 H 2.502184 4.191005 2.731030 9.126832 3.740103 46 H 5.628921 6.876411 3.004038 9.653176 6.615484 47 H 6.645651 7.868816 3.484491 10.566655 7.719415 48 H 6.080856 6.860854 4.186596 11.334584 6.941825 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335032 1.553685 0.000000 14 C 4.762282 2.551287 1.564337 0.000000 15 C 5.832523 3.921631 2.558885 1.535376 0.000000 16 C 5.436184 2.965868 2.521946 1.506189 2.487825 17 C 7.210363 4.769382 4.811989 3.916878 4.687064 18 C 6.649005 4.351960 4.261477 3.669976 4.361547 19 C 10.301116 8.900505 8.904994 8.914966 9.277607 20 C 7.345706 5.317456 5.269135 4.933177 5.495915 21 C 8.312620 6.334352 6.497485 6.138715 6.788564 22 C 9.181167 7.408968 7.561948 7.335774 7.902892 23 C 9.185231 7.608918 7.601096 7.532362 7.942828 24 C 8.317307 6.786384 6.583910 6.592419 6.877337 25 C 7.354893 5.599102 5.334699 5.232516 5.566671 26 C 3.216465 2.511407 1.526218 2.538020 3.006602 27 C 3.576683 3.563459 2.531930 3.630093 3.686125 28 C 4.217124 4.698415 3.806004 4.781023 4.692742 29 C 4.543271 5.059432 4.349495 5.134477 5.135683 30 C 4.259516 4.380774 3.848680 4.428347 4.669281 31 C 3.603999 3.107324 2.563109 3.124890 3.632420 32 H 3.128633 4.454076 5.201021 6.624715 7.603689 33 H 1.080629 2.860861 3.519085 4.817716 5.829463 34 H 4.300737 2.633912 1.925133 2.514917 3.107264 35 H 4.893918 2.756413 2.167174 1.092590 2.155755 36 H 8.136024 5.727639 5.870995 4.953799 5.687266 37 H 8.550226 6.477309 6.781672 6.302548 7.069168 38 H 10.008917 8.260364 8.517823 8.265932 8.884839 39 H 8.570617 7.253269 6.931605 7.069103 7.214341 40 H 6.821286 5.133850 4.631727 4.609496 4.785432 41 H 3.858140 3.799390 2.721924 3.871824 3.835685 42 H 5.366984 6.103642 5.432296 6.186821 6.104982 43 H 4.927985 5.063884 4.697655 5.102163 5.382906 44 H 2.751286 1.090910 2.188828 2.817085 4.234447 45 H 3.312644 1.090594 2.180967 2.755801 4.191805 46 H 5.994966 4.213023 2.775201 2.167292 1.091782 47 H 6.796039 4.718858 3.511449 2.173521 1.092624 48 H 5.799513 4.243876 2.822654 2.173343 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.432200 0.000000 18 C 2.226358 1.365915 0.000000 19 C 7.736835 6.615129 5.704497 0.000000 20 C 3.596082 2.537539 1.474776 4.229826 0.000000 21 C 4.716949 3.036131 2.503711 3.720641 1.399603 22 C 5.972818 4.412435 3.775667 2.454074 2.420642 23 C 6.317489 5.203851 4.268395 1.436117 2.793711 24 C 5.537301 4.937731 3.764174 2.455428 2.420120 25 C 4.154442 3.755289 2.486282 3.722412 1.399146 26 C 3.866657 6.242874 5.754605 10.281879 6.760410 27 C 4.885312 7.246980 6.567711 10.532063 7.382993 28 C 6.141344 8.539930 7.921632 11.870583 8.764952 29 C 6.585650 8.989253 8.557531 12.909128 9.551774 30 C 5.872001 8.206522 7.956200 12.714870 9.086062 31 C 4.524466 6.840024 6.597467 11.467959 7.751196 32 H 6.774339 7.957686 7.052934 8.817820 7.121654 33 H 5.701538 7.617132 7.188070 11.214144 8.035725 34 H 2.487006 4.230318 3.210603 7.090561 3.800850 35 H 2.119630 4.263493 4.327941 9.794814 5.699104 36 H 3.491004 1.079660 2.207279 6.609282 2.937689 37 H 4.822119 2.755091 2.728290 4.586182 2.159827 38 H 6.860827 5.079843 4.649965 2.672742 3.404141 39 H 6.179345 5.874439 4.633335 2.675118 3.403463 40 H 3.774549 4.019736 2.684021 4.596722 2.149224 41 H 4.908695 7.154270 6.300266 9.778726 6.928947 42 H 7.651419 10.057374 9.635848 13.929319 10.624304 43 H 6.513364 8.760451 8.651368 13.601900 9.856062 44 H 3.364841 5.100067 4.956851 9.801590 6.065726 45 H 2.568504 3.917346 3.500260 8.041023 4.420058 46 H 2.772316 4.813666 4.207722 8.592570 5.106654 47 H 2.698968 4.504362 4.415921 9.460057 5.607661 48 H 3.440142 5.718266 5.414453 10.252754 6.540335 21 22 23 24 25 21 C 0.000000 22 C 1.385570 0.000000 23 C 2.408035 1.399143 0.000000 24 C 2.786651 2.423842 1.398577 0.000000 25 C 2.412627 2.787747 2.408698 1.386191 0.000000 26 C 8.013280 9.053737 9.017343 7.926553 6.721308 27 C 8.694357 9.601359 9.366863 8.164294 7.084919 28 C 10.077577 10.985338 10.729251 9.507152 8.451300 29 C 10.826171 11.833582 11.705003 10.538825 9.401698 30 C 10.294981 11.402270 11.435722 10.363469 9.137720 31 C 8.936892 10.068009 10.160326 9.137813 7.880385 32 H 7.866779 8.298230 8.033288 7.295670 6.810131 33 H 9.034995 9.989248 10.047197 9.157478 8.112873 34 H 5.114197 5.997674 5.838497 4.730266 3.554172 35 H 6.792638 8.061680 8.388945 7.537106 6.164112 36 H 2.942358 4.260611 5.270310 5.276464 4.277086 37 H 1.084685 2.134253 3.386449 3.871058 3.400014 38 H 2.148080 1.083979 2.155225 3.405037 3.871688 39 H 3.870655 3.405162 2.154710 1.084016 2.148201 40 H 3.393443 3.871321 3.392272 2.143895 1.083591 41 H 8.259236 9.051374 8.684813 7.429696 6.451985 42 H 11.904594 12.901094 12.745022 11.559479 10.443892 43 H 11.017343 12.176786 12.294139 11.268701 10.010341 44 H 7.000401 8.154825 8.480466 7.728879 6.503424 45 H 5.335762 6.428167 6.731581 6.032241 4.856055 46 H 6.466273 7.451864 7.321289 6.158897 4.928179 47 H 6.815223 7.969925 8.110002 7.133808 5.818938 48 H 7.846002 8.947687 8.940534 7.825770 6.543708 26 27 28 29 30 26 C 0.000000 27 C 1.393495 0.000000 28 C 2.406100 1.385606 0.000000 29 C 2.823777 2.428197 1.385298 0.000000 30 C 2.442383 2.786106 2.382130 1.390365 0.000000 31 C 1.394675 2.379190 2.721817 2.393482 1.384087 32 H 5.593436 5.534249 6.330411 7.105554 7.152766 33 H 3.019824 3.470185 3.845445 3.858581 3.447684 34 H 3.197821 3.606689 4.991587 5.875726 5.636232 35 H 2.754120 4.036230 4.995084 5.050140 4.094195 36 H 7.295960 8.321758 9.609416 10.027765 9.200196 37 H 8.304993 9.126266 10.494274 11.127807 10.472447 38 H 10.023763 10.615881 12.000405 12.818196 12.341214 39 H 8.158871 8.213221 9.504271 10.629245 10.594877 40 H 5.918627 6.168094 7.513198 8.512951 8.339946 41 H 2.144866 1.081632 2.146933 3.403009 3.867631 42 H 3.906736 3.403315 2.146113 1.083178 2.163156 43 H 3.409235 3.869078 3.379067 2.163216 1.083492 44 H 2.740222 3.976046 4.909161 4.966232 4.040828 45 H 3.460771 4.470308 5.690309 6.117425 5.424979 46 H 3.333220 3.681595 4.778806 5.485958 5.257770 47 H 4.013770 4.746743 5.674547 6.000245 5.437214 48 H 2.671069 3.206986 3.963199 4.282059 3.889740 31 32 33 34 35 31 C 0.000000 32 H 6.445802 0.000000 33 H 2.996476 4.159734 0.000000 34 H 4.437064 4.940118 4.869770 0.000000 35 H 2.818354 7.125850 4.747502 3.513597 0.000000 36 H 7.836482 8.765789 8.550491 5.268989 5.208904 37 H 9.093159 8.317994 9.209913 5.642182 6.802840 38 H 10.992846 9.038568 10.823354 7.017020 8.929206 39 H 9.444488 7.353354 9.433230 5.014726 8.076504 40 H 7.139861 6.469393 7.535140 2.781795 5.624299 41 H 3.366507 5.177312 4.033192 3.162764 4.519361 42 H 3.386889 7.870639 4.620785 6.928477 6.058247 43 H 2.134832 7.948836 3.989496 6.558152 4.566190 44 H 2.807764 5.157457 2.724670 3.622790 2.577240 45 H 4.108432 4.585926 3.808664 2.526513 3.065723 46 H 4.264098 7.361793 6.146378 2.675780 3.060786 47 H 4.441082 8.569636 6.762602 3.924928 2.517547 48 H 3.087266 7.837863 5.632252 3.766479 2.474327 36 37 38 39 40 36 H 0.000000 37 H 2.338850 0.000000 38 H 4.728183 2.460355 0.000000 39 H 6.286957 4.955013 4.298825 0.000000 40 H 4.741880 4.295190 4.955269 2.475056 0.000000 41 H 8.229980 8.802953 10.088171 7.376086 5.490720 42 H 11.091887 12.210962 13.890020 11.609653 9.535614 43 H 9.704470 11.110555 13.083634 11.552946 9.254537 44 H 5.990700 6.998023 8.950400 8.256152 6.085157 45 H 4.823551 5.433520 7.239342 6.610968 4.565612 46 H 5.825109 6.904990 8.480380 6.379119 4.037458 47 H 5.396894 7.009152 8.906369 7.543241 5.144400 48 H 6.716328 8.127351 9.939342 8.087512 5.699612 41 42 43 44 45 41 H 0.000000 42 H 4.287101 0.000000 43 H 4.950669 2.521468 0.000000 44 H 4.457526 5.962611 4.521413 0.000000 45 H 4.539029 7.172251 6.079034 1.773612 0.000000 46 H 3.519991 6.447516 6.092893 4.761657 4.400303 47 H 4.914460 6.921639 6.018887 4.921149 4.846980 48 H 3.562558 5.184866 4.589756 4.430087 4.751035 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773418 1.772122 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329287 0.0729433 0.0654512 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6005268174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5580768079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000240 0.000021 0.000015 Rot= 1.000000 0.000000 -0.000002 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000001236 0.000001555 -0.000004975 2 9 -0.000003444 0.000005763 0.000003934 3 9 -0.000006675 0.000004995 0.000006579 4 8 -0.000005937 -0.000002050 0.000009593 5 7 0.000000646 0.000005718 0.000006431 6 7 -0.000004401 -0.000008807 -0.000006764 7 7 -0.000001763 0.000000587 0.000003092 8 7 -0.000003082 -0.000000561 -0.000006017 9 7 -0.000006151 0.000004749 -0.000010666 10 6 -0.000004421 0.000007692 -0.000006430 11 6 0.000012543 -0.000005960 -0.000001021 12 6 0.000004630 0.000006955 0.000001145 13 6 -0.000005304 -0.000010228 -0.000003138 14 6 0.000001959 0.000013242 0.000005901 15 6 0.000000876 -0.000004154 -0.000001145 16 6 0.000002458 -0.000005027 0.000002532 17 6 -0.000003420 -0.000002241 0.000000463 18 6 0.000007213 0.000005135 -0.000002201 19 6 0.000005501 -0.000010484 0.000015175 20 6 0.000001929 -0.000003524 0.000001820 21 6 0.000005747 -0.000004096 0.000004481 22 6 -0.000008753 0.000001387 -0.000000862 23 6 0.000005078 -0.000000471 -0.000007522 24 6 -0.000007051 0.000001097 -0.000005807 25 6 0.000001380 0.000000078 0.000004347 26 6 0.000008174 -0.000004706 0.000005077 27 6 -0.000001824 0.000001493 0.000002490 28 6 -0.000000046 0.000003116 -0.000013809 29 6 0.000004188 -0.000003983 0.000005731 30 6 0.000001071 0.000000555 -0.000003882 31 6 0.000000846 -0.000001368 -0.000005055 32 1 0.000001835 -0.000000129 0.000003781 33 1 -0.000001059 0.000001211 0.000000818 34 1 0.000005486 0.000000378 -0.000007308 35 1 -0.000001091 -0.000001999 0.000002848 36 1 -0.000000609 0.000000545 -0.000002113 37 1 0.000000618 -0.000000451 0.000001245 38 1 -0.000001316 -0.000000987 0.000000839 39 1 0.000002574 -0.000001661 -0.000003572 40 1 -0.000000720 -0.000001001 -0.000002257 41 1 0.000000807 0.000000423 0.000000167 42 1 -0.000000388 0.000001503 0.000003366 43 1 -0.000000179 0.000002776 0.000001987 44 1 -0.000000868 0.000002718 0.000001789 45 1 -0.000003937 -0.000003678 0.000000104 46 1 -0.000001703 0.000001711 0.000000067 47 1 -0.000000078 0.000001517 0.000000669 48 1 -0.000000102 0.000000669 -0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015175 RMS 0.000004628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000012582 RMS 0.000002587 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 DE= 4.40D-09 DEPred=-1.24D-09 R=-3.55D+00 Trust test=-3.55D+00 RLast= 7.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00197 0.00278 0.00348 0.00375 0.00456 Eigenvalues --- 0.00714 0.00798 0.00842 0.01332 0.01462 Eigenvalues --- 0.01517 0.01641 0.01790 0.01849 0.01908 Eigenvalues --- 0.02002 0.02022 0.02091 0.02107 0.02144 Eigenvalues --- 0.02167 0.02213 0.02290 0.02321 0.02375 Eigenvalues --- 0.02462 0.02467 0.02637 0.02689 0.02953 Eigenvalues --- 0.03153 0.03402 0.03738 0.04459 0.04562 Eigenvalues --- 0.04782 0.04827 0.05203 0.05306 0.05467 Eigenvalues --- 0.05519 0.05538 0.06182 0.06555 0.07183 Eigenvalues --- 0.07645 0.07672 0.08359 0.08738 0.10719 Eigenvalues --- 0.11814 0.12150 0.13384 0.13713 0.14006 Eigenvalues --- 0.14399 0.14690 0.14871 0.15094 0.15329 Eigenvalues --- 0.15488 0.15628 0.15708 0.16091 0.16472 Eigenvalues --- 0.16932 0.17523 0.18266 0.19092 0.19375 Eigenvalues --- 0.19883 0.20693 0.20935 0.21358 0.21720 Eigenvalues --- 0.22157 0.22345 0.22587 0.23381 0.23521 Eigenvalues --- 0.23855 0.24332 0.25836 0.26405 0.26809 Eigenvalues --- 0.27707 0.28584 0.28923 0.30240 0.30294 Eigenvalues --- 0.31002 0.31529 0.32681 0.32963 0.33540 Eigenvalues --- 0.33795 0.34288 0.34503 0.34645 0.34693 Eigenvalues --- 0.34986 0.35303 0.35432 0.35491 0.35616 Eigenvalues --- 0.35779 0.35901 0.36148 0.36354 0.36830 Eigenvalues --- 0.36964 0.37888 0.38040 0.38887 0.40024 Eigenvalues --- 0.40557 0.41817 0.42409 0.42825 0.43190 Eigenvalues --- 0.44315 0.45539 0.46569 0.46841 0.47425 Eigenvalues --- 0.47536 0.47640 0.48864 0.49463 0.49735 Eigenvalues --- 0.51051 0.51471 0.52882 0.54634 0.57118 Eigenvalues --- 0.59585 0.63709 1.26533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 236 235 234 233 232 RFO step: Lambda=-3.67175990D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.12637 0.50414 0.04993 0.14214 0.17742 Iteration 1 RMS(Cart)= 0.00008747 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 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56283 0.00001 0.00002 0.00000 0.00001 2.56285 R4 2.53572 -0.00001 -0.00002 0.00000 -0.00002 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 0.00000 2.64895 R6 1.83716 -0.00001 -0.00002 0.00000 -0.00002 1.83714 R7 2.55466 -0.00001 -0.00002 0.00001 -0.00002 2.55464 R8 2.54388 0.00000 0.00001 0.00000 0.00000 2.54388 R9 2.73070 0.00000 -0.00001 0.00000 0.00000 2.73069 R10 2.49387 0.00000 0.00001 0.00000 0.00001 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49257 0.00000 -0.00001 0.00000 -0.00001 2.49257 R13 2.46015 0.00000 -0.00001 0.00000 -0.00001 2.46015 R14 2.60672 0.00000 0.00000 0.00000 0.00001 2.60673 R15 2.19088 -0.00001 -0.00001 0.00000 -0.00001 2.19087 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04209 0.00000 0.00001 0.00000 0.00000 2.04210 R18 2.93604 0.00000 0.00004 -0.00001 0.00003 2.93607 R19 2.06152 0.00000 0.00001 0.00000 0.00001 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00000 2.06093 R21 2.95617 -0.00001 -0.00004 0.00000 -0.00004 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90144 0.00000 0.00002 0.00000 0.00002 2.90146 R24 2.84628 -0.00001 0.00000 -0.00001 -0.00001 2.84628 R25 2.06470 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00001 0.00001 0.00000 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78692 0.00000 0.00001 0.00000 0.00001 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00001 2.71388 R33 2.64487 0.00000 0.00001 -0.00001 0.00000 2.64487 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64400 R35 2.61835 -0.00001 -0.00001 0.00000 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64400 0.00001 0.00001 0.00001 0.00002 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 -0.00001 0.00000 -0.00001 -0.00001 2.61951 R41 2.04849 0.00000 0.00001 0.00000 0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63331 R44 2.63555 0.00001 0.00001 0.00000 0.00002 2.63557 R45 2.61842 0.00000 0.00001 0.00000 0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61783 -0.00001 -0.00002 0.00000 -0.00002 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04691 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86718 0.00001 0.00004 0.00001 0.00005 1.86723 A3 1.91281 0.00000 0.00000 -0.00001 0.00000 1.91281 A4 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00001 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95886 0.00000 0.00000 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00001 0.00000 0.00000 2.01128 A10 2.12196 0.00000 -0.00002 0.00000 -0.00001 2.12195 A11 2.14992 0.00000 0.00001 0.00000 0.00001 2.14994 A12 1.92925 0.00000 0.00000 0.00001 0.00001 1.92926 A13 2.14405 0.00000 0.00000 -0.00001 -0.00001 2.14404 A14 2.20987 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95483 0.00000 0.00001 0.00000 0.00001 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85568 0.00000 0.00004 -0.00001 0.00003 1.85572 A18 1.92852 0.00000 0.00000 0.00000 0.00001 1.92853 A19 1.91805 0.00000 -0.00004 0.00000 -0.00003 1.91802 A20 1.89865 0.00000 -0.00002 0.00000 -0.00002 1.89863 A21 1.91665 0.00000 0.00002 -0.00001 0.00001 1.91665 A22 1.92922 0.00000 0.00001 0.00000 0.00001 1.92922 A23 1.86682 0.00000 -0.00001 0.00001 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90684 0.00000 -0.00004 0.00000 -0.00004 1.90681 A26 1.92698 0.00000 0.00003 0.00000 0.00003 1.92701 A27 1.94220 0.00000 0.00000 0.00000 -0.00001 1.94219 A28 1.92726 0.00000 0.00002 0.00000 0.00002 1.92729 A29 1.88477 0.00000 0.00002 0.00002 0.00004 1.88481 A30 1.91559 0.00000 -0.00002 0.00000 -0.00003 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88924 0.00000 -0.00001 -0.00001 -0.00002 1.88922 A33 1.92022 0.00000 -0.00001 0.00000 -0.00001 1.92021 A34 1.92795 0.00000 -0.00001 0.00000 -0.00001 1.92793 A35 1.92802 0.00000 0.00002 -0.00001 0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00001 1.89194 A39 1.98438 0.00001 0.00001 0.00000 0.00002 1.98440 A40 2.14175 -0.00001 -0.00004 -0.00001 -0.00004 2.14171 A41 2.15699 0.00000 0.00002 0.00000 0.00003 2.15702 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11202 0.00000 -0.00001 0.00000 -0.00001 2.11201 A44 2.24475 0.00000 0.00001 0.00000 0.00001 2.24476 A45 1.99304 0.00000 -0.00001 0.00000 -0.00001 1.99303 A46 2.08163 0.00000 0.00001 0.00000 0.00001 2.08164 A47 2.20845 0.00000 -0.00001 0.00000 0.00000 2.20845 A48 2.11426 0.00001 0.00002 0.00001 0.00002 2.11428 A49 2.09037 -0.00001 -0.00001 -0.00001 -0.00002 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00001 0.00001 2.09871 A53 2.07749 0.00000 0.00000 -0.00001 -0.00001 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 -0.00001 0.00000 -0.00001 2.10113 A56 2.09278 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09242 0.00000 -0.00002 0.00000 -0.00002 2.09240 A58 2.09502 0.00000 0.00002 0.00001 0.00002 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10036 0.00000 -0.00001 0.00000 -0.00001 2.10035 A63 2.10585 0.00000 0.00000 0.00001 0.00001 2.10586 A64 2.08349 0.00000 0.00000 0.00000 -0.00001 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09785 0.00001 0.00002 0.00000 0.00002 2.09788 A67 2.14017 0.00000 -0.00002 0.00000 -0.00002 2.14016 A68 2.04462 0.00000 -0.00001 0.00000 -0.00001 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10242 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 -0.00001 0.00000 -0.00001 2.07114 A73 2.07570 0.00000 0.00001 0.00000 0.00001 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06358 0.00000 0.00001 0.00000 0.00001 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12022 0.00000 -0.00001 0.00000 -0.00001 2.12021 A78 2.08111 0.00000 -0.00001 0.00000 -0.00001 2.08111 A79 2.11987 0.00000 0.00002 0.00000 0.00001 2.11989 A80 2.08220 0.00000 -0.00001 0.00000 -0.00001 2.08219 A81 2.08491 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 -0.00001 0.00000 -0.00001 2.05093 A83 2.14729 0.00000 0.00001 0.00000 0.00001 2.14729 A84 3.14005 0.00001 0.00004 0.00003 0.00006 3.14011 A85 3.14389 0.00000 -0.00007 0.00000 -0.00007 3.14382 D1 -0.00064 0.00000 0.00001 -0.00001 0.00000 -0.00064 D2 3.12912 0.00000 0.00003 -0.00002 0.00000 3.12912 D3 0.00838 0.00000 0.00000 0.00001 0.00001 0.00840 D4 -3.11024 0.00000 0.00001 -0.00001 0.00000 -3.11024 D5 1.21050 0.00000 -0.00003 0.00004 0.00001 1.21050 D6 -0.90691 0.00000 -0.00004 0.00004 0.00000 -0.90691 D7 -3.00540 0.00000 -0.00008 0.00004 -0.00004 -3.00544 D8 0.00660 0.00000 0.00007 0.00000 0.00007 0.00667 D9 3.08181 0.00000 0.00007 0.00002 0.00009 3.08190 D10 -0.00838 0.00000 -0.00007 0.00000 -0.00007 -0.00844 D11 3.13698 0.00000 0.00001 0.00000 0.00001 3.13698 D12 -3.07592 0.00000 -0.00007 -0.00003 -0.00010 -3.07602 D13 0.06943 0.00000 0.00000 -0.00003 -0.00002 0.06941 D14 -1.60695 0.00000 -0.00002 -0.00002 -0.00004 -1.60699 D15 2.53417 0.00000 -0.00003 -0.00003 -0.00006 2.53411 D16 0.48838 0.00000 -0.00003 -0.00003 -0.00005 0.48832 D17 1.45349 0.00000 -0.00001 0.00001 -0.00001 1.45348 D18 -0.68857 0.00000 -0.00002 0.00000 -0.00002 -0.68860 D19 -2.73437 0.00000 -0.00002 0.00000 -0.00002 -2.73439 D20 -0.00296 0.00000 -0.00005 0.00000 -0.00005 -0.00301 D21 3.13181 0.00000 -0.00005 0.00000 -0.00005 3.13176 D22 -0.00182 0.00000 0.00001 0.00000 0.00001 -0.00181 D23 -3.13648 0.00000 0.00002 0.00000 0.00002 -3.13646 D24 0.00603 0.00000 0.00003 0.00000 0.00003 0.00606 D25 -3.13950 0.00000 -0.00004 0.00000 -0.00004 -3.13954 D26 -0.00731 0.00000 -0.00002 0.00000 -0.00002 -0.00733 D27 -3.13695 0.00000 -0.00004 0.00002 -0.00002 -3.13697 D28 0.01418 0.00000 0.00002 0.00001 0.00003 0.01421 D29 -3.13892 0.00000 -0.00004 0.00000 -0.00004 -3.13895 D30 0.92567 0.00000 -0.00009 0.00002 -0.00007 0.92560 D31 3.05059 0.00000 -0.00007 0.00001 -0.00006 3.05053 D32 -1.11672 0.00000 -0.00006 0.00002 -0.00004 -1.11677 D33 3.05491 0.00000 -0.00009 0.00002 -0.00006 3.05485 D34 -1.10335 0.00000 -0.00007 0.00002 -0.00005 -1.10340 D35 1.01252 0.00000 -0.00006 0.00002 -0.00004 1.01248 D36 -1.13285 0.00000 -0.00012 0.00003 -0.00010 -1.13295 D37 0.99206 0.00000 -0.00011 0.00002 -0.00008 0.99198 D38 3.10794 0.00000 -0.00010 0.00002 -0.00007 3.10786 D39 -1.02881 0.00000 -0.00003 -0.00001 -0.00004 -1.02884 D40 1.10306 0.00000 -0.00005 -0.00002 -0.00006 1.10300 D41 -3.11757 0.00000 -0.00003 -0.00002 -0.00005 -3.11762 D42 3.13699 0.00000 -0.00005 0.00000 -0.00005 3.13694 D43 -1.01433 0.00000 -0.00007 -0.00001 -0.00007 -1.01441 D44 1.04823 0.00000 -0.00006 0.00000 -0.00006 1.04816 D45 1.03325 0.00000 -0.00002 0.00000 -0.00002 1.03324 D46 -3.11806 0.00000 -0.00004 -0.00001 -0.00005 -3.11811 D47 -1.05550 0.00000 -0.00002 -0.00001 -0.00003 -1.05554 D48 -0.03559 0.00000 -0.00007 -0.00001 -0.00008 -0.03567 D49 -3.14106 0.00000 0.00001 0.00000 0.00000 -3.14105 D50 2.03807 0.00000 -0.00008 -0.00002 -0.00010 2.03798 D51 -1.06739 0.00000 0.00000 -0.00001 -0.00001 -1.06741 D52 -2.13551 0.00000 -0.00009 -0.00001 -0.00010 -2.13561 D53 1.04221 0.00000 -0.00001 -0.00001 -0.00002 1.04219 D54 1.00218 0.00000 0.00003 -0.00002 0.00001 1.00219 D55 3.10025 0.00000 0.00002 -0.00002 0.00000 3.10024 D56 -1.08983 0.00000 0.00003 -0.00002 0.00001 -1.08982 D57 -1.13643 0.00000 0.00002 -0.00001 0.00001 -1.13642 D58 0.96163 0.00000 0.00001 -0.00001 -0.00001 0.96163 D59 3.05475 0.00000 0.00002 -0.00002 0.00000 3.05475 D60 3.07971 0.00000 0.00005 0.00000 0.00005 3.07976 D61 -1.10541 0.00000 0.00004 0.00000 0.00004 -1.10538 D62 0.98770 0.00000 0.00005 0.00000 0.00005 0.98775 D63 2.36319 0.00000 0.00013 -0.00002 0.00011 2.36330 D64 -0.79141 0.00000 0.00015 -0.00004 0.00011 -0.79130 D65 -1.77255 0.00000 0.00013 -0.00003 0.00010 -1.77245 D66 1.35604 0.00000 0.00014 -0.00004 0.00010 1.35613 D67 0.30337 0.00000 0.00010 -0.00004 0.00006 0.30343 D68 -2.85123 0.00000 0.00011 -0.00005 0.00006 -2.85117 D69 -0.01437 0.00000 -0.00001 -0.00001 -0.00003 -0.01440 D70 3.13971 0.00000 0.00005 -0.00001 0.00005 3.13976 D71 3.10203 0.00000 -0.00003 0.00002 -0.00001 3.10202 D72 -0.02707 0.00000 0.00004 0.00002 0.00006 -0.02701 D73 2.82939 0.00000 0.00003 0.00001 0.00004 2.82943 D74 -0.31147 0.00000 0.00001 0.00002 0.00003 -0.31144 D75 -0.32526 0.00000 -0.00004 0.00001 -0.00004 -0.32530 D76 2.81706 0.00000 -0.00006 0.00001 -0.00005 2.81701 D77 3.12947 0.00000 -0.00004 0.00002 -0.00003 3.12944 D78 -0.03275 0.00000 -0.00003 0.00000 -0.00003 -0.03278 D79 -0.01285 0.00000 -0.00003 0.00001 -0.00001 -0.01286 D80 3.10811 0.00000 -0.00001 0.00000 -0.00001 3.10810 D81 -3.13305 0.00000 0.00002 0.00000 0.00002 -3.13303 D82 0.00338 0.00000 0.00001 -0.00002 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13750 0.00000 0.00000 -0.00001 -0.00002 -3.13751 D85 0.00726 0.00000 0.00003 -0.00002 0.00002 0.00728 D86 3.13868 0.00000 0.00002 -0.00001 0.00000 3.13869 D87 -3.11395 0.00000 0.00002 0.00000 0.00002 -3.11393 D88 0.01747 0.00000 0.00000 0.00000 0.00001 0.01748 D89 3.14013 0.00000 -0.00003 0.00001 -0.00003 3.14010 D90 0.00203 0.00000 -0.00002 0.00000 -0.00002 0.00201 D91 0.00866 0.00000 -0.00002 0.00000 -0.00001 0.00864 D92 -3.12944 0.00000 0.00000 0.00000 -0.00001 -3.12944 D93 3.13952 0.00000 0.00001 0.00001 0.00002 3.13955 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00557 0.00000 0.00000 0.00001 0.00001 -0.00556 D96 3.13828 0.00000 -0.00001 0.00001 0.00000 3.13827 D97 -0.00015 0.00000 0.00001 -0.00002 -0.00001 -0.00015 D98 -3.13655 0.00000 0.00002 0.00000 0.00002 -3.13653 D99 3.13918 0.00000 0.00002 -0.00001 0.00001 3.13919 D100 0.00278 0.00000 0.00003 0.00000 0.00003 0.00281 D101 -3.10671 0.00000 0.00007 0.00001 0.00008 -3.10663 D102 0.02488 0.00000 0.00003 0.00001 0.00004 0.02492 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13228 0.00000 -0.00004 0.00000 -0.00004 3.13225 D105 -0.02619 0.00000 -0.00001 0.00000 0.00000 -0.02619 D106 3.10467 0.00000 -0.00007 0.00000 -0.00007 3.10459 D107 -3.13270 0.00000 0.00007 0.00001 0.00008 -3.13262 D108 -0.00184 0.00000 0.00000 0.00001 0.00001 -0.00183 D109 3.14074 0.00000 -0.00006 -0.00001 -0.00007 3.14068 D110 0.00094 0.00000 -0.00001 -0.00001 -0.00001 0.00093 D111 0.00924 0.00000 -0.00001 -0.00001 -0.00003 0.00921 D112 -3.13056 0.00000 0.00004 -0.00001 0.00003 -3.13053 D113 -3.14126 0.00000 0.00005 0.00001 0.00006 -3.14120 D114 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00108 D115 -0.00147 0.00000 0.00000 0.00001 0.00001 -0.00146 D116 3.13869 0.00000 -0.00004 0.00000 -0.00004 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14139 0.00000 -0.00005 -0.00001 -0.00006 3.14133 D119 -3.13980 0.00000 0.00005 0.00000 0.00005 -3.13976 D120 0.00125 0.00000 -0.00001 -0.00001 -0.00001 0.00123 D121 3.13239 0.00000 -0.00007 -0.00001 -0.00008 3.13231 D122 0.00134 0.00000 -0.00001 -0.00001 -0.00001 0.00133 D123 -0.00867 0.00000 -0.00002 0.00000 -0.00002 -0.00869 D124 -3.13973 0.00000 0.00005 0.00000 0.00005 -3.13968 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000087 0.000004 NO Predicted change in Energy=-5.303126D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925162 6.666748 2 9 0 -2.032083 10.800173 2.837388 3 9 0 2.387620 9.510108 -0.021476 4 8 0 1.075916 8.398691 4.442609 5 7 0 1.120339 11.153818 5.092954 6 7 0 2.125797 10.890935 5.957517 7 7 0 2.739748 12.499692 4.489663 8 7 0 -0.505162 7.357798 6.483469 9 7 0 3.779328 4.284824 11.994636 10 6 0 3.068382 11.722553 5.555574 11 6 0 1.508226 12.107772 4.225964 12 6 0 -0.107248 10.392682 5.135211 13 6 0 -0.066054 9.168022 4.179966 14 6 0 -1.360497 8.308937 4.362933 15 6 0 -1.357681 7.090953 3.428093 16 6 0 -1.491117 7.853084 5.792522 17 6 0 -2.205370 7.240699 8.035370 18 6 0 -0.886394 7.012502 7.763405 19 6 0 2.993019 4.750038 11.280905 20 6 0 0.113066 6.438012 8.683199 21 6 0 -0.104047 6.415735 10.065682 22 6 0 0.834618 5.860856 10.920552 23 6 0 2.016612 5.324475 10.398239 24 6 0 2.249158 5.351249 9.019388 25 6 0 1.301626 5.904936 8.172556 26 6 0 0.048615 9.657476 2.738919 27 6 0 1.174545 9.344546 1.979859 28 6 0 1.292215 9.826349 0.686049 29 6 0 0.322363 10.622755 0.099410 30 6 0 -0.806478 10.941932 0.845704 31 6 0 -0.921983 10.458235 2.137364 32 1 0 4.026189 11.775201 6.052866 33 1 0 0.868676 12.478517 3.437747 34 1 0 0.945602 7.984818 5.312580 35 1 0 -2.220456 8.939516 4.125046 36 1 0 -2.753222 7.027911 8.941041 37 1 0 -1.004652 6.851748 10.484426 38 1 0 0.662265 5.848830 11.990675 39 1 0 3.167283 4.937660 8.618025 40 1 0 1.476141 5.923253 7.103266 41 1 0 1.956069 8.733241 2.410507 42 1 0 0.450887 10.982967 -0.913998 43 1 0 -1.596989 11.561112 0.438685 44 1 0 -0.943538 11.046106 4.882732 45 1 0 -0.223650 10.055662 6.165875 46 1 0 -0.469848 6.482167 3.610068 47 1 0 -2.246590 6.478277 3.596303 48 1 0 -1.352099 7.411023 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883077 0.000000 3 F 8.726234 5.419515 0.000000 4 O 4.657314 4.243054 4.783708 0.000000 5 N 5.457443 3.892352 5.519527 2.831192 0.000000 6 N 5.954406 5.199174 6.141953 3.099755 1.351859 7 N 7.647154 5.328109 5.423281 4.425920 2.190393 8 N 2.553919 5.241692 7.437401 2.783590 4.357241 9 N 9.351046 12.652172 13.176774 9.014735 10.093885 10 C 7.234696 5.852697 6.038364 4.031957 2.081429 11 C 6.608501 4.021411 5.055882 3.740470 1.346164 12 C 4.090956 3.025066 5.796096 2.419830 1.445021 13 C 4.033551 2.886469 4.877464 1.401765 2.486858 14 C 2.846977 2.997427 5.891878 2.439367 3.844584 15 C 3.720805 3.816027 5.637297 2.943096 5.041747 16 C 1.735411 4.208420 7.182820 2.951205 4.266608 17 C 1.718988 6.302293 9.547698 5.001571 5.918670 18 C 2.540570 6.318599 8.806905 4.098764 5.320600 19 C 8.194543 11.539010 12.278786 7.984375 9.099784 20 C 3.987161 7.602868 9.506983 4.770109 6.011928 21 C 4.706511 8.671151 10.841324 6.078107 6.976860 22 C 6.080502 9.897088 11.638592 6.961506 7.877688 23 C 6.763049 10.175542 11.235107 6.767957 7.932881 24 C 6.292305 9.286383 9.952512 5.622304 7.096543 25 C 4.975342 7.971259 9.017694 4.492468 6.088315 26 C 5.258600 2.375870 3.621110 2.354239 2.988162 27 C 6.427488 3.624454 2.346125 2.639982 3.601078 28 C 7.596570 4.077689 1.341832 4.024517 4.605706 29 C 7.833825 3.615441 2.349018 4.937376 5.084710 30 C 6.909900 2.342863 3.606159 4.790533 4.668689 31 C 5.585903 1.356200 4.063619 3.680689 3.659294 32 H 8.025313 6.927672 6.686792 4.764228 3.122741 33 H 6.785084 3.404655 4.804671 4.206861 2.134918 34 H 4.161077 4.787421 5.732196 0.972174 3.181404 35 H 2.842371 2.270593 6.225237 3.355504 4.123214 36 H 2.456181 7.211420 10.626207 6.064423 6.843636 37 H 4.434250 8.667344 11.355543 6.574599 7.217435 38 H 6.781114 10.749789 12.675708 7.977857 8.713856 39 H 7.115225 9.737465 9.805923 5.812629 7.433487 40 H 4.912361 7.368154 8.028591 3.656100 5.614870 41 H 6.573997 4.512182 2.589266 2.239650 3.708526 42 H 8.868333 4.502383 2.591687 5.980166 6.046556 43 H 7.344742 2.553842 4.505050 5.759925 5.404811 44 H 4.135809 2.329988 6.124309 3.358677 2.077350 45 H 3.526237 3.860511 6.737927 2.721042 2.040444 46 H 4.215351 4.656477 5.524641 2.599148 5.152860 47 H 3.474415 4.393262 6.614848 3.929792 5.952887 48 H 4.613712 3.486332 4.916983 3.333119 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436398 6.398733 0.000000 9 N 9.100641 11.175393 7.627122 0.000000 10 C 1.319702 1.359452 5.716843 9.863406 0.000000 11 C 2.204623 1.319009 5.631369 11.256495 2.085747 12 C 2.431241 3.600224 3.344645 9.973119 3.468413 13 C 3.306407 4.366745 2.962406 9.985071 4.271137 14 C 4.622084 5.864341 2.476477 10.042618 5.717529 15 C 5.742165 6.868065 3.183287 10.375397 6.750402 16 C 4.726291 6.417837 1.301853 8.886860 5.984812 17 C 6.033299 8.042589 2.304954 7.760773 7.351793 18 C 5.232281 7.346805 1.379421 6.863854 6.534474 19 C 8.173197 10.307389 6.484835 1.159361 9.022254 20 C 5.595439 7.824906 2.463133 5.389185 6.814859 21 C 6.471216 8.728900 3.725671 4.831381 7.652954 22 C 7.183352 9.437160 4.870682 3.508398 8.254222 23 C 7.121616 9.322979 5.081257 2.595482 8.092777 24 C 6.330749 8.476988 4.247753 3.511521 7.298127 25 C 5.517775 7.689129 2.868503 4.834466 6.619267 26 C 4.024360 4.287831 4.429090 11.333662 4.617042 27 C 4.372409 4.324803 5.201066 11.518743 4.693322 28 C 5.442112 4.869250 6.552434 12.836603 5.519296 29 C 6.135284 5.351725 7.218099 13.914610 6.206440 30 C 5.893341 5.317967 6.687391 13.771179 6.148722 31 C 4.906094 4.807196 5.354911 12.545084 5.404227 32 H 2.098216 2.150215 6.342871 9.564064 1.080494 33 H 3.232648 2.146599 6.114378 12.199543 3.145692 34 H 3.202237 4.927499 1.966940 8.146768 4.305335 35 H 5.104498 6.116488 3.317562 10.935904 6.145202 36 H 6.901391 8.940239 3.346978 7.715127 8.209271 37 H 6.826979 9.047485 4.063648 5.635273 8.037906 38 H 7.997733 10.237924 5.828309 3.487437 9.038836 39 H 6.603369 8.626152 4.888789 3.493178 7.444674 40 H 5.139325 7.188684 2.523417 5.649302 6.209869 41 H 4.155206 4.373008 4.953637 10.722323 4.479361 42 H 7.073296 6.061262 8.293274 14.918997 7.018093 43 H 6.690724 6.008215 7.443073 14.676142 6.926348 44 H 3.255773 3.979198 4.044521 10.890344 4.123809 45 H 2.502198 4.191026 2.731040 9.126930 3.740116 46 H 5.628954 6.876467 3.004066 9.653227 6.615566 47 H 6.645649 7.868869 3.484517 10.566689 7.719463 48 H 6.080907 6.860953 4.186635 11.334636 6.941936 11 12 13 14 15 11 C 0.000000 12 C 2.525475 0.000000 13 C 3.335057 1.553699 0.000000 14 C 4.762298 2.551282 1.564316 0.000000 15 C 5.832537 3.921638 2.558872 1.535388 0.000000 16 C 5.436224 2.965924 2.521945 1.506184 2.487805 17 C 7.210462 4.769489 4.812004 3.916853 4.687003 18 C 6.649020 4.352021 4.261485 3.669977 4.361559 19 C 10.301119 8.900598 8.905046 8.914999 9.277668 20 C 7.345719 5.317533 5.269169 4.933198 5.495959 21 C 8.312702 6.334482 6.497552 6.138749 6.788601 22 C 9.181242 7.409097 7.562013 7.335802 7.902926 23 C 9.185236 7.609005 7.601136 7.532383 7.942873 24 C 8.317241 6.786422 6.583917 6.592428 6.877386 25 C 7.354825 5.599129 5.334703 5.232528 5.566729 26 C 3.216476 2.511381 1.526214 2.538025 3.006604 27 C 3.576555 3.563401 2.531939 3.630146 3.686222 28 C 4.216936 4.698327 3.806014 4.781097 4.692883 29 C 4.543126 5.059327 4.349489 5.134529 5.135787 30 C 4.259483 4.380693 3.848674 4.428374 4.669325 31 C 3.604045 3.107278 2.563101 3.124889 3.632410 32 H 3.128628 4.454072 5.201114 6.624745 7.603793 33 H 1.080630 2.860861 3.519089 4.817736 5.829460 34 H 4.300701 2.633963 1.925158 2.514950 3.107313 35 H 4.893986 2.756405 2.167182 1.092588 2.155762 36 H 8.136147 5.727757 5.871012 4.953765 5.687188 37 H 8.550362 6.477472 6.781763 6.302595 7.069206 38 H 10.009033 8.260516 8.517902 8.265963 8.884867 39 H 8.570483 7.253262 6.931580 7.069096 7.214386 40 H 6.821157 5.133825 4.631692 4.609493 4.785495 41 H 3.857967 3.799347 2.721948 3.871899 3.835821 42 H 5.366784 6.103514 5.432286 6.186885 6.105116 43 H 4.927949 5.063785 4.697641 5.102185 5.382950 44 H 2.751295 1.090913 2.188849 2.817116 4.234469 45 H 3.312673 1.090596 2.180957 2.755734 4.191774 46 H 5.994959 4.213035 2.775184 2.167290 1.091779 47 H 6.796053 4.718854 3.511428 2.173522 1.092623 48 H 5.799543 4.243882 2.822655 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615145 5.704506 0.000000 20 C 3.596087 2.537545 1.474781 4.229830 0.000000 21 C 4.716972 3.036164 2.503733 3.720636 1.399605 22 C 5.972830 4.412456 3.775678 2.454072 2.420639 23 C 6.317487 5.203864 4.268399 1.436122 2.793710 24 C 5.537282 4.937726 3.764165 2.455451 2.420117 25 C 4.154425 3.755276 2.486269 3.722423 1.399142 26 C 3.866665 6.242888 5.754614 10.281925 6.760440 27 C 4.885347 7.247014 6.567747 10.532132 7.383051 28 C 6.141399 8.539977 7.921682 11.870663 8.765023 29 C 6.585690 8.989282 8.557560 12.909184 9.551822 30 C 5.872029 8.206541 7.956217 12.714918 9.086098 31 C 4.524479 6.840036 6.597475 11.468003 7.751224 32 H 6.774323 7.957660 7.052852 8.817752 7.121570 33 H 5.701598 7.617259 7.188109 11.214159 8.035758 34 H 2.487025 4.230357 3.210631 7.090601 3.800894 35 H 2.119610 4.263430 4.327905 9.794813 5.699088 36 H 3.490987 1.079658 2.207287 6.609308 2.937699 37 H 4.822165 2.755156 2.728329 4.586168 2.159836 38 H 6.860844 5.079869 4.649977 2.672738 3.404138 39 H 6.179308 5.874426 4.633319 2.675164 3.403461 40 H 3.774508 4.019702 2.683992 4.596740 2.149218 41 H 4.908746 7.154323 6.300321 9.778810 6.929025 42 H 7.651468 10.057408 9.635883 13.929376 10.624355 43 H 6.513390 8.760463 8.651377 13.601935 9.856086 44 H 3.364960 5.100242 4.956966 9.801713 6.065846 45 H 2.568504 3.917428 3.500308 8.041153 4.420145 46 H 2.772275 4.813596 4.207728 8.592640 5.106701 47 H 2.698929 4.504254 4.415911 9.460096 5.607683 48 H 3.440136 5.718216 5.414470 10.252825 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412624 2.787744 2.408693 1.386186 0.000000 26 C 8.013341 9.053796 9.017376 7.926554 6.721309 27 C 8.694439 9.601439 9.366919 8.164324 7.084953 28 C 10.077666 10.985425 10.729318 9.507197 8.451353 29 C 10.826238 11.833646 11.705047 10.538848 9.401727 30 C 10.295041 11.402328 11.435759 10.363482 9.137735 31 C 8.936949 10.068064 10.160358 9.137817 7.880388 32 H 7.866729 8.298190 8.033214 7.295563 6.810018 33 H 9.035101 9.989342 10.047215 9.157423 8.112819 34 H 5.114271 5.997739 5.838529 4.730261 3.554170 35 H 6.792629 8.061669 8.388934 7.537088 6.164095 36 H 2.942398 4.260642 5.270336 5.276471 4.277082 37 H 1.084685 2.134241 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155240 3.405050 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393441 3.871319 3.392269 2.143891 1.083593 41 H 8.259335 9.051469 8.684884 7.429743 6.452040 42 H 11.904661 12.901156 12.745067 11.559506 10.443928 43 H 11.017389 12.176828 12.294164 11.268705 10.010347 44 H 7.000576 8.154994 8.480588 7.728948 6.503487 45 H 5.335904 6.428318 6.731702 6.032314 4.856105 46 H 6.466311 7.451901 7.321338 6.158954 4.928247 47 H 6.815224 7.969923 8.110024 7.133849 5.818991 48 H 7.846047 8.947731 8.940586 7.825825 6.543771 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823776 2.428193 1.385287 0.000000 30 C 2.442392 2.786109 2.382127 1.390363 0.000000 31 C 1.394684 2.379188 2.721813 2.393474 1.384084 32 H 5.593577 5.534378 6.330511 7.105638 7.152870 33 H 3.019791 3.469981 3.845156 3.858342 3.447597 34 H 3.197827 3.606702 4.991610 5.875736 5.636248 35 H 2.754178 4.036323 4.995201 5.050244 4.094275 36 H 7.295973 8.321791 9.609460 10.027790 9.200210 37 H 8.305080 9.126368 10.494381 11.127893 10.472528 38 H 10.023838 10.615974 12.000503 12.818271 12.341283 39 H 8.158837 8.213215 9.504283 10.629237 10.594859 40 H 5.918595 6.168104 7.513233 8.512962 8.339938 41 H 2.144864 1.081634 2.146938 3.403003 3.867634 42 H 3.906732 3.403309 2.146101 1.083175 2.163147 43 H 3.409241 3.869080 3.379066 2.163223 1.083492 44 H 2.740182 3.975959 4.909027 4.966074 4.040697 45 H 3.460737 4.470275 5.690248 6.117329 5.424885 46 H 3.333210 3.681687 4.778944 5.486054 5.257806 47 H 4.013774 4.746847 5.674707 6.000373 5.437272 48 H 2.671086 3.207111 3.963376 4.282197 3.889804 31 32 33 34 35 31 C 0.000000 32 H 6.445926 0.000000 33 H 2.996497 4.159735 0.000000 34 H 4.437078 4.940147 4.869728 0.000000 35 H 2.818407 7.125881 4.747594 3.513631 0.000000 36 H 7.836491 8.765771 8.550643 5.269032 5.208827 37 H 9.093241 8.317961 9.210080 5.642280 6.802842 38 H 10.992916 9.038552 10.823490 7.017099 8.929196 39 H 9.444459 7.353212 9.433101 5.014679 8.076475 40 H 7.139835 6.469265 7.535021 2.781740 5.624274 41 H 3.366510 5.177422 4.032957 3.162785 4.519464 42 H 3.386875 7.870681 4.620488 6.928486 6.058361 43 H 2.134826 7.948899 3.989425 6.558163 4.566260 44 H 2.807687 5.157420 2.724684 3.622859 2.577272 45 H 4.108361 4.585926 3.808686 2.526590 3.065615 46 H 4.264082 7.361917 6.146345 2.675818 3.060783 47 H 4.441075 8.569706 6.762611 3.924966 2.517529 48 H 3.087264 7.838017 5.632253 3.766533 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338924 0.000000 38 H 4.728219 2.460334 0.000000 39 H 6.286961 4.955021 4.298851 0.000000 40 H 4.741856 4.295192 4.955270 2.475046 0.000000 41 H 8.230033 8.803070 10.088279 7.376093 5.490751 42 H 11.091915 12.211046 13.890091 11.609651 9.535637 43 H 9.704475 11.110620 13.083687 11.552922 9.254524 44 H 5.990887 6.998239 8.950594 8.256173 6.085166 45 H 4.823646 5.433683 7.239515 6.611007 4.565610 46 H 5.825024 6.905027 8.480411 6.379174 4.037535 47 H 5.396759 7.009146 8.906354 7.543290 5.144469 48 H 6.716258 8.127399 9.939381 8.087561 5.699677 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962423 4.521259 0.000000 45 H 4.539026 7.172133 6.078909 1.773605 0.000000 46 H 3.520135 6.447645 6.092930 4.761680 4.400298 47 H 4.914602 6.921808 6.018948 4.921170 4.846924 48 H 3.562716 5.185038 4.589820 4.430092 4.751005 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329295 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5981113272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5556614187 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000121 -0.000012 -0.000012 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2342 2306. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3288 3006. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000313 -0.000000040 0.000000287 2 9 -0.000000484 0.000001124 0.000000825 3 9 0.000000035 0.000000845 -0.000000036 4 8 -0.000000251 0.000000603 -0.000000859 5 7 0.000000843 -0.000000263 0.000000930 6 7 0.000000178 -0.000000242 0.000000436 7 7 0.000001114 0.000000034 0.000001564 8 7 -0.000000370 0.000000060 -0.000000600 9 7 -0.000000590 -0.000001725 -0.000001136 10 6 -0.000000059 -0.000000545 -0.000000090 11 6 -0.000000449 -0.000000313 0.000000089 12 6 0.000000052 0.000000289 0.000000128 13 6 0.000000212 0.000000239 0.000000484 14 6 -0.000000037 0.000000274 -0.000000169 15 6 -0.000000101 0.000000557 -0.000000010 16 6 0.000000537 0.000000271 -0.000000346 17 6 0.000000138 -0.000000163 0.000000248 18 6 -0.000000550 0.000000035 -0.000000528 19 6 0.000000936 -0.000002186 -0.000001125 20 6 -0.000000570 -0.000000596 -0.000000380 21 6 -0.000000138 -0.000000883 0.000000006 22 6 0.000000324 -0.000001453 -0.000000682 23 6 -0.000001201 -0.000000735 -0.000000431 24 6 0.000000483 -0.000001177 -0.000000313 25 6 -0.000000119 -0.000000730 -0.000000961 26 6 -0.000000328 0.000000642 0.000000832 27 6 0.000000137 0.000000826 -0.000000338 28 6 -0.000000673 0.000001018 0.000000435 29 6 0.000000064 0.000000996 0.000000617 30 6 0.000000281 0.000001311 -0.000000116 31 6 0.000000974 0.000000369 0.000000489 32 1 0.000000408 -0.000000746 0.000000523 33 1 0.000000194 0.000000427 0.000000641 34 1 -0.000000261 -0.000000236 0.000000366 35 1 0.000000124 0.000000797 0.000000403 36 1 -0.000000146 -0.000000424 0.000000000 37 1 -0.000000141 -0.000000740 -0.000000470 38 1 0.000000097 -0.000001410 -0.000000864 39 1 -0.000000394 -0.000001140 -0.000000907 40 1 -0.000000216 -0.000000513 -0.000000875 41 1 -0.000000033 0.000000374 -0.000000015 42 1 -0.000000104 0.000001375 0.000000623 43 1 0.000000037 0.000001440 0.000000718 44 1 0.000000658 0.000000258 0.000000818 45 1 0.000000326 0.000000002 0.000000613 46 1 -0.000000419 0.000000449 -0.000000422 47 1 -0.000000480 0.000000703 -0.000000269 48 1 -0.000000352 0.000000942 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002186 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000888 RMS 0.000000220 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 DE= -5.09D-09 DEPred=-5.30D-09 R= 9.60D-01 Trust test= 9.60D-01 RLast= 5.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00206 0.00261 0.00452 0.00480 0.00670 Eigenvalues --- 0.00813 0.00861 0.01088 0.01223 0.01613 Eigenvalues --- 0.01691 0.01707 0.01776 0.01855 0.01945 Eigenvalues --- 0.01976 0.02014 0.02087 0.02110 0.02130 Eigenvalues --- 0.02193 0.02246 0.02301 0.02340 0.02409 Eigenvalues --- 0.02469 0.02601 0.02654 0.02847 0.03043 Eigenvalues --- 0.03164 0.03507 0.03910 0.04404 0.04739 Eigenvalues --- 0.04866 0.04965 0.05296 0.05361 0.05538 Eigenvalues --- 0.05552 0.05744 0.06297 0.06408 0.06933 Eigenvalues --- 0.07926 0.08414 0.08505 0.08843 0.10894 Eigenvalues --- 0.12144 0.12448 0.13236 0.13902 0.14276 Eigenvalues --- 0.14689 0.14918 0.15126 0.15191 0.15380 Eigenvalues --- 0.15516 0.15719 0.15805 0.16235 0.16521 Eigenvalues --- 0.16874 0.17192 0.18215 0.18948 0.19575 Eigenvalues --- 0.19917 0.20939 0.21022 0.21736 0.21971 Eigenvalues --- 0.22267 0.22358 0.22849 0.23255 0.23855 Eigenvalues --- 0.23944 0.24255 0.25839 0.26790 0.27194 Eigenvalues --- 0.27470 0.28960 0.29262 0.30419 0.30887 Eigenvalues --- 0.31385 0.32116 0.32773 0.33186 0.33687 Eigenvalues --- 0.33921 0.34193 0.34472 0.34693 0.34899 Eigenvalues --- 0.35184 0.35380 0.35448 0.35564 0.35672 Eigenvalues --- 0.35820 0.36153 0.36326 0.36486 0.36548 Eigenvalues --- 0.37413 0.38146 0.38434 0.39661 0.39972 Eigenvalues --- 0.41137 0.42227 0.42521 0.43301 0.44045 Eigenvalues --- 0.45092 0.45584 0.46484 0.47301 0.47712 Eigenvalues --- 0.47910 0.48565 0.49654 0.50074 0.51722 Eigenvalues --- 0.52447 0.52969 0.53757 0.55789 0.59051 Eigenvalues --- 0.60304 0.65947 1.26938 En-DIIS/RFO-DIIS IScMMF= 0 using points: 237 236 235 234 233 RFO step: Lambda=-2.98856711D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.91183 0.02061 0.07138 0.00690 -0.01071 Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 0.00000 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 -0.00001 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00001 0.00001 1.92854 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 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0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00001 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00001 0.00001 2.09240 A58 2.09504 0.00000 0.00000 -0.00001 -0.00001 2.09503 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 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Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.035121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988517 7.925133 6.666746 2 9 0 -2.032098 10.800158 2.837375 3 9 0 2.387647 9.510145 -0.021449 4 8 0 1.075907 8.398689 4.442611 5 7 0 1.120329 11.153804 5.092944 6 7 0 2.125794 10.890914 5.957495 7 7 0 2.739739 12.499666 4.489633 8 7 0 -0.505159 7.357819 6.483475 9 7 0 3.779316 4.284784 11.994625 10 6 0 3.068381 11.722522 5.555535 11 6 0 1.508210 12.107751 4.225944 12 6 0 -0.107260 10.392674 5.135210 13 6 0 -0.066064 9.168014 4.179968 14 6 0 -1.360504 8.308929 4.362932 15 6 0 -1.357687 7.090939 3.428100 16 6 0 -1.491120 7.853082 5.792523 17 6 0 -2.205370 7.240689 8.035372 18 6 0 -0.886390 7.012518 7.763410 19 6 0 2.993017 4.750020 11.280897 20 6 0 0.113072 6.438034 8.683205 21 6 0 -0.104042 6.415754 10.065689 22 6 0 0.834623 5.860871 10.920557 23 6 0 2.016614 5.324484 10.398242 24 6 0 2.249164 5.351265 9.019392 25 6 0 1.301633 5.904959 8.172562 26 6 0 0.048609 9.657472 2.738922 27 6 0 1.174549 9.344557 1.979870 28 6 0 1.292231 9.826374 0.686066 29 6 0 0.322385 10.622785 0.099425 30 6 0 -0.806466 10.941948 0.845708 31 6 0 -0.921984 10.458231 2.137361 32 1 0 4.026193 11.775161 6.052818 33 1 0 0.868652 12.478498 3.437734 34 1 0 0.945596 7.984822 5.312587 35 1 0 -2.220462 8.939508 4.125049 36 1 0 -2.753223 7.027886 8.941040 37 1 0 -1.004646 6.851772 10.484429 38 1 0 0.662272 5.848841 11.990680 39 1 0 3.167284 4.937664 8.618029 40 1 0 1.476148 5.923276 7.103270 41 1 0 1.956074 8.733254 2.410520 42 1 0 0.450923 10.983015 -0.913975 43 1 0 -1.596973 11.561135 0.438691 44 1 0 -0.943545 11.046103 4.882731 45 1 0 -0.223660 10.055661 6.165877 46 1 0 -0.469858 6.482149 3.610081 47 1 0 -2.246600 6.478268 3.596307 48 1 0 -1.352098 7.411007 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883092 0.000000 3 F 8.726246 5.419516 0.000000 4 O 4.657314 4.243057 4.783705 0.000000 5 N 5.457452 3.892359 5.519486 2.831177 0.000000 6 N 5.954417 5.199178 6.141894 3.099730 1.351858 7 N 7.647162 5.328106 5.423197 4.425896 2.190392 8 N 2.553919 5.241688 7.437397 2.783578 4.357211 9 N 9.351043 12.652188 13.176767 9.014740 10.093901 10 C 7.234706 5.852695 6.038275 4.031925 2.081427 11 C 6.608507 4.021407 5.055820 3.740451 1.346163 12 C 4.090966 3.025077 5.796081 2.419825 1.445019 13 C 4.033553 2.886475 4.877464 1.401764 2.486848 14 C 2.846978 2.997430 5.891889 2.439365 3.844575 15 C 3.720795 3.816031 5.637329 2.943097 5.041739 16 C 1.735412 4.208422 7.182824 2.951199 4.266595 17 C 1.718988 6.302303 9.547702 5.001567 5.918667 18 C 2.540567 6.318599 8.806901 4.098754 5.320579 19 C 8.194540 11.539022 12.278775 7.984376 9.099790 20 C 3.987158 7.602869 9.506975 4.770100 6.011907 21 C 4.706510 8.671155 10.841316 6.078101 6.976847 22 C 6.080500 9.897094 11.638582 6.961502 7.877680 23 C 6.763044 10.175548 11.235096 6.767954 7.932873 24 C 6.292300 9.286387 9.952501 5.622299 7.096529 25 C 4.975336 7.971258 9.017683 4.492457 6.088291 26 C 5.258606 2.375872 3.621112 2.354237 2.988145 27 C 6.427495 3.624455 2.346125 2.639980 3.601047 28 C 7.596582 4.077689 1.341833 4.024514 4.605669 29 C 7.833843 3.615441 2.349019 4.937374 5.084675 30 C 6.909920 2.342864 3.606159 4.790533 4.668665 31 C 5.585917 1.356203 4.063618 3.680688 3.659281 32 H 8.025322 6.927670 6.686693 4.764192 3.122738 33 H 6.785087 3.404645 4.804625 4.206849 2.134918 34 H 4.161076 4.787427 5.732196 0.972176 3.181387 35 H 2.842374 2.270595 6.225251 3.355500 4.123204 36 H 2.456181 7.211434 10.626212 6.064421 6.843643 37 H 4.434247 8.667343 11.355531 6.574588 7.217417 38 H 6.781115 10.749798 12.675698 7.977854 8.713851 39 H 7.115220 9.737473 9.805917 5.812630 7.433481 40 H 4.912353 7.368149 8.028579 3.656086 5.614840 41 H 6.574002 4.512185 2.589264 2.239648 3.708494 42 H 8.868355 4.502383 2.591688 5.980164 6.046515 43 H 7.344765 2.553841 4.505052 5.759925 5.404787 44 H 4.135828 2.330005 6.124296 3.358674 2.077345 45 H 3.526252 3.860525 6.737917 2.721044 2.040444 46 H 4.215334 4.656487 5.524682 2.599158 5.152857 47 H 3.474400 4.393258 6.614884 3.929796 5.952879 48 H 4.613705 3.486333 4.917016 3.333114 5.240341 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436365 6.398699 0.000000 9 N 9.100661 11.175415 7.627125 0.000000 10 C 1.319702 1.359450 5.716808 9.863430 0.000000 11 C 2.204624 1.319011 5.631337 11.256515 2.085748 12 C 2.431240 3.600220 3.344620 9.973132 3.468410 13 C 3.306392 4.366729 2.962391 9.985077 4.271117 14 C 4.622072 5.864326 2.476475 10.042620 5.717512 15 C 5.742150 6.868047 3.183292 10.375387 6.750379 16 C 4.726278 6.417821 1.301852 8.886862 5.984795 17 C 6.033300 8.042587 2.304956 7.760769 7.351794 18 C 5.232260 7.346783 1.379422 6.863856 6.534452 19 C 8.173205 10.307397 6.484837 1.159361 9.022264 20 C 5.595417 7.824884 2.463134 5.389186 6.814836 21 C 6.471204 8.728887 3.725672 4.831387 7.652943 22 C 7.183345 9.437152 4.870684 3.508403 8.254216 23 C 7.121608 9.322971 5.081258 2.595484 8.092769 24 C 6.330731 8.476970 4.247756 3.511518 7.298105 25 C 5.517745 7.689100 2.868504 4.834464 6.619234 26 C 4.024337 4.287800 4.429079 11.333666 4.617008 27 C 4.372366 4.324747 5.201059 11.518743 4.693261 28 C 5.442061 4.869177 6.552429 12.836601 5.519222 29 C 6.135239 5.351654 7.218097 13.914611 6.206372 30 C 5.893311 5.317917 6.687390 13.771186 6.148675 31 C 4.906077 4.807167 5.354905 12.545092 5.404199 32 H 2.098213 2.150214 6.342833 9.564088 1.080493 33 H 3.232649 2.146603 6.114348 12.199561 3.145694 34 H 3.202210 4.927476 1.966927 8.146771 4.305304 35 H 5.104487 6.116473 3.317556 10.935905 6.145187 36 H 6.901402 8.940248 3.346980 7.715119 8.209283 37 H 6.826966 9.047469 4.063643 5.635284 8.037895 38 H 7.997732 10.237921 5.828311 3.487443 9.038837 39 H 6.603358 8.626142 4.888794 3.493169 7.444659 40 H 5.139287 7.188648 2.523417 5.649300 6.209826 41 H 4.155158 4.372951 4.953631 10.722321 4.479294 42 H 7.073243 6.061179 8.293275 14.918996 7.018014 43 H 6.690694 6.008164 7.443073 14.676150 6.926303 44 H 3.255771 3.979190 4.044502 10.890357 4.123804 45 H 2.502201 4.191025 2.731018 9.126946 3.740118 46 H 5.628941 6.876455 3.004070 9.653210 6.615545 47 H 6.645637 7.868852 3.484533 10.566683 7.719443 48 H 6.080885 6.860928 4.186635 11.334623 6.941905 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335042 1.553698 0.000000 14 C 4.762283 2.551279 1.564314 0.000000 15 C 5.832523 3.921638 2.558874 1.535389 0.000000 16 C 5.436208 2.965915 2.521936 1.506183 2.487803 17 C 7.210459 4.769488 4.812001 3.916855 4.686998 18 C 6.648998 4.352004 4.261474 3.669975 4.361558 19 C 10.301127 8.900603 8.905047 8.915000 9.277659 20 C 7.345698 5.317518 5.269159 4.933197 5.495958 21 C 8.312689 6.334471 6.497545 6.138749 6.788600 22 C 9.181234 7.409090 7.562009 7.335803 7.902923 23 C 9.185229 7.609000 7.601132 7.532383 7.942867 24 C 8.317227 6.786414 6.583911 6.592427 6.877382 25 C 7.354800 5.599113 5.334691 5.232525 5.566727 26 C 3.216448 2.511377 1.526215 2.538026 3.006614 27 C 3.576509 3.563391 2.531940 3.630153 3.686243 28 C 4.216879 4.698314 3.806015 4.781108 4.692912 29 C 4.543068 5.059316 4.349492 5.134543 5.135821 30 C 4.259439 4.380687 3.848678 4.428387 4.669354 31 C 3.604018 3.107278 2.563104 3.124894 3.632423 32 H 3.128630 4.454067 5.201092 6.624726 7.603766 33 H 1.080631 2.860855 3.519078 4.817721 5.829449 34 H 4.300683 2.633955 1.925157 2.514953 3.107319 35 H 4.893970 2.756400 2.167178 1.092588 2.155766 36 H 8.136152 5.727762 5.871012 4.953767 5.687179 37 H 8.550344 6.477455 6.781751 6.302591 7.069202 38 H 10.009030 8.260512 8.517899 8.265965 8.884864 39 H 8.570477 7.253261 6.931579 7.069097 7.214383 40 H 6.821126 5.133805 4.631678 4.609488 4.785491 41 H 3.857924 3.799337 2.721949 3.871906 3.835842 42 H 5.366718 6.103500 5.432288 6.186902 6.105157 43 H 4.927904 5.063777 4.697644 5.102199 5.382981 44 H 2.751285 1.090911 2.188850 2.817120 4.234476 45 H 3.312671 1.090597 2.180961 2.755739 4.191780 46 H 5.994951 4.213039 2.775192 2.167293 1.091779 47 H 6.796037 4.718853 3.511429 2.173522 1.092623 48 H 5.799522 4.243879 2.822653 2.173364 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432191 0.000000 18 C 2.226352 1.365919 0.000000 19 C 7.736843 6.615142 5.704508 0.000000 20 C 3.596087 2.537542 1.474781 4.229832 0.000000 21 C 4.716974 3.036163 2.503733 3.720642 1.399605 22 C 5.972832 4.412454 3.775678 2.454079 2.420639 23 C 6.317488 5.203859 4.268398 1.436125 2.793710 24 C 5.537283 4.937722 3.764166 2.455447 2.420119 25 C 4.154424 3.755272 2.486269 3.722421 1.399144 26 C 3.866661 6.242888 5.754606 10.281924 6.760432 27 C 4.885347 7.247015 6.567741 10.532128 7.383043 28 C 6.141403 8.539982 7.921678 11.870657 8.765016 29 C 6.585697 8.989292 8.557560 12.909182 9.551819 30 C 5.872037 8.206553 7.956219 12.714921 9.086097 31 C 4.524480 6.840043 6.597472 11.468006 7.751220 32 H 6.774304 7.957660 7.052827 8.817759 7.121544 33 H 5.701580 7.617252 7.188086 11.214166 8.035737 34 H 2.487022 4.230352 3.210620 7.090599 3.800883 35 H 2.119606 4.263430 4.327900 9.794812 5.699083 36 H 3.490990 1.079658 2.207287 6.609303 2.937696 37 H 4.822163 2.755154 2.728326 4.586179 2.159833 38 H 6.860847 5.079869 4.649979 2.672746 3.404138 39 H 6.179310 5.874421 4.633320 2.675153 3.403463 40 H 3.774505 4.019697 2.683992 4.596737 2.149220 41 H 4.908747 7.154323 6.300315 9.778804 6.929017 42 H 7.651478 10.057421 9.635885 13.929371 10.624353 43 H 6.513400 8.760477 8.651379 13.601939 9.856086 44 H 3.364957 5.100247 4.956954 9.801720 6.065834 45 H 2.568501 3.917429 3.500292 8.041161 4.420131 46 H 2.772271 4.813583 4.207723 8.592625 5.106696 47 H 2.698931 4.504252 4.415920 9.460094 5.607692 48 H 3.440133 5.718212 5.414468 10.252813 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399152 0.000000 24 C 2.786656 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386187 0.000000 26 C 8.013336 9.053792 9.017372 7.926548 6.721299 27 C 8.694432 9.601433 9.366913 8.164316 7.084943 28 C 10.077660 10.985419 10.729311 9.507190 8.451343 29 C 10.826235 11.833643 11.705043 10.538843 9.401720 30 C 10.295041 11.402328 11.435759 10.363480 9.137731 31 C 8.936947 10.068064 10.160358 9.137814 7.880381 32 H 7.866716 8.298182 8.033203 7.295536 6.809979 33 H 9.035086 9.989333 10.047208 9.157411 8.112797 34 H 5.114263 5.997733 5.838523 4.730255 3.554159 35 H 6.792626 8.061667 8.388931 7.537085 6.164090 36 H 2.942398 4.260640 5.270329 5.276464 4.277077 37 H 1.084686 2.134246 3.386451 3.871064 3.400016 38 H 2.148073 1.083980 2.155238 3.405049 3.871687 39 H 3.870664 3.405180 2.154722 1.084021 2.148197 40 H 3.393443 3.871321 3.392270 2.143893 1.083594 41 H 8.259328 9.051462 8.684876 7.429734 6.452028 42 H 11.904658 12.901152 12.745062 11.559501 10.443922 43 H 11.017390 12.176830 12.294164 11.268704 10.010345 44 H 7.000567 8.154989 8.480585 7.728941 6.503473 45 H 5.335893 6.428312 6.731699 6.032309 4.856092 46 H 6.466305 7.451893 7.321329 6.158947 4.928241 47 H 6.815231 7.969928 8.110027 7.133855 5.819000 48 H 7.846044 8.947726 8.940578 7.825818 6.543765 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823779 2.428193 1.385287 0.000000 30 C 2.442395 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379186 2.721810 2.393473 1.384086 32 H 5.593540 5.534313 6.330431 7.105565 7.152820 33 H 3.019768 3.469946 3.845109 3.858288 3.447551 34 H 3.197827 3.606703 4.991610 5.875739 5.636251 35 H 2.754180 4.036331 4.995213 5.050261 4.094292 36 H 7.295975 8.321794 9.609466 10.027802 9.200225 37 H 8.305069 9.126357 10.494371 11.127886 10.472523 38 H 10.023835 10.615968 12.000496 12.818268 12.341285 39 H 8.158837 8.213213 9.504281 10.629237 10.594861 40 H 5.918582 6.168092 7.513222 8.512955 8.339932 41 H 2.144866 1.081634 2.146938 3.403003 3.867635 42 H 3.906735 3.403309 2.146101 1.083175 2.163146 43 H 3.409243 3.869081 3.379067 2.163224 1.083493 44 H 2.740180 3.975951 4.909016 4.966064 4.040692 45 H 3.460738 4.470271 5.690240 6.117323 5.424884 46 H 3.333227 3.681718 4.778982 5.486094 5.257839 47 H 4.013780 4.746867 5.674737 6.000407 5.437298 48 H 2.671092 3.207130 3.963407 4.282235 3.889835 31 32 33 34 35 31 C 0.000000 32 H 6.445896 0.000000 33 H 2.996470 4.159737 0.000000 34 H 4.437079 4.940111 4.869715 0.000000 35 H 2.818416 7.125863 4.747576 3.513631 0.000000 36 H 7.836501 8.765782 8.550644 5.269028 5.208829 37 H 9.093235 8.317949 9.210059 5.642268 6.802835 38 H 10.992917 9.038553 10.823484 7.017093 8.929195 39 H 9.444460 7.353190 9.433098 5.014679 8.076474 40 H 7.139825 6.469215 7.534994 2.781726 5.624267 41 H 3.366509 5.177348 4.032929 3.162786 4.519470 42 H 3.386875 7.870595 4.620427 6.928488 6.058381 43 H 2.134827 7.948851 3.989376 6.558166 4.566279 44 H 2.807689 5.157415 2.724671 3.622854 2.577274 45 H 4.108365 4.585926 3.808681 2.526587 3.065615 46 H 4.264100 7.361890 6.146342 2.675830 3.060788 47 H 4.441084 8.569683 6.762596 3.924977 2.517529 48 H 3.087276 7.837981 5.632236 3.766533 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.338929 0.000000 38 H 4.728220 2.460341 0.000000 39 H 6.286952 4.955023 4.298848 0.000000 40 H 4.741850 4.295192 4.955271 2.475049 0.000000 41 H 8.230034 8.803059 10.088272 7.376090 5.490738 42 H 11.091930 12.211038 13.890087 11.609651 9.535631 43 H 9.704494 11.110616 13.083689 11.552925 9.254520 44 H 5.990899 6.998225 8.950592 8.256173 6.085150 45 H 4.823654 5.433666 7.239512 6.611009 4.565595 46 H 5.825007 6.905018 8.480403 6.379168 4.037530 47 H 5.396751 7.009150 8.906358 7.543295 5.144479 48 H 6.716251 8.127393 9.939377 8.087554 5.699669 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950674 2.521469 0.000000 44 H 4.457454 5.962410 4.521252 0.000000 45 H 4.539021 7.172124 6.078907 1.773605 0.000000 46 H 3.520166 6.447691 6.092964 4.761690 4.400306 47 H 4.914624 6.921850 6.018977 4.921174 4.846929 48 H 3.562732 5.185083 4.589855 4.430097 4.751009 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329309 0.0729435 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6008411743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5583911262 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000023 0.000000 -0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3642. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3642. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 3583 3395. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000084 0.000000559 -0.000000475 2 9 0.000001297 0.000000562 0.000000293 3 9 -0.000000776 0.000001097 0.000000356 4 8 0.000000354 -0.000001085 0.000000440 5 7 0.000000672 0.000000554 0.000000372 6 7 0.000000107 -0.000001098 0.000000198 7 7 -0.000000101 -0.000000420 -0.000001381 8 7 -0.000000390 -0.000000825 0.000000507 9 7 -0.000000068 -0.000001700 -0.000001331 10 6 -0.000000111 0.000000315 0.000001887 11 6 0.000001482 0.000000889 0.000001967 12 6 0.000000245 0.000000334 0.000001407 13 6 -0.000000186 0.000000452 -0.000000852 14 6 0.000000358 -0.000000165 0.000000623 15 6 -0.000000617 0.000001635 -0.000000598 16 6 -0.000000934 -0.000000177 0.000001093 17 6 -0.000000328 -0.000000007 -0.000000333 18 6 0.000000569 -0.000000979 0.000000031 19 6 -0.000001145 -0.000000975 -0.000000530 20 6 0.000000986 -0.000000723 -0.000001067 21 6 0.000000347 -0.000000584 -0.000000316 22 6 0.000000072 -0.000001490 -0.000001149 23 6 0.000000511 -0.000001952 -0.000000757 24 6 -0.000001300 -0.000000860 -0.000000783 25 6 -0.000000538 -0.000000928 -0.000000887 26 6 0.000000612 0.000000518 -0.000000193 27 6 0.000000010 0.000000367 0.000000287 28 6 0.000000493 0.000000578 0.000000232 29 6 0.000000228 0.000001336 0.000000103 30 6 -0.000000049 0.000000914 0.000001437 31 6 -0.000001575 0.000001769 0.000000697 32 1 0.000000946 -0.000000429 0.000000490 33 1 0.000000783 0.000000367 0.000001037 34 1 -0.000000098 0.000000437 -0.000001010 35 1 -0.000000450 0.000000752 -0.000000463 36 1 0.000000139 -0.000000228 -0.000000178 37 1 0.000000302 -0.000001194 -0.000000013 38 1 -0.000000206 -0.000001385 -0.000000051 39 1 0.000000032 -0.000000845 -0.000001228 40 1 -0.000000268 -0.000000433 -0.000000235 41 1 -0.000000461 0.000000625 -0.000000141 42 1 -0.000000134 0.000001180 0.000000461 43 1 0.000000178 0.000001040 0.000000702 44 1 -0.000000384 0.000000390 0.000000379 45 1 0.000000345 -0.000000131 -0.000000362 46 1 -0.000000334 0.000000725 -0.000000289 47 1 -0.000000405 0.000000672 -0.000000298 48 1 -0.000000294 0.000000546 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001967 RMS 0.000000775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002468 RMS 0.000000407 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 DE= -3.27D-11 DEPred=-6.04D-11 R= 5.43D-01 Trust test= 5.43D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00212 0.00372 0.00455 0.00497 0.00622 Eigenvalues --- 0.00738 0.00866 0.01021 0.01448 0.01572 Eigenvalues --- 0.01615 0.01703 0.01836 0.01854 0.01930 Eigenvalues --- 0.01986 0.02030 0.02114 0.02135 0.02157 Eigenvalues --- 0.02193 0.02261 0.02337 0.02358 0.02418 Eigenvalues --- 0.02512 0.02567 0.02649 0.02824 0.03082 Eigenvalues --- 0.03183 0.03522 0.03845 0.04442 0.04627 Eigenvalues --- 0.04883 0.05011 0.05271 0.05319 0.05516 Eigenvalues --- 0.05579 0.05836 0.06382 0.06665 0.07245 Eigenvalues --- 0.07874 0.08014 0.08587 0.08913 0.10802 Eigenvalues --- 0.12090 0.12674 0.13787 0.13964 0.14400 Eigenvalues --- 0.14545 0.15035 0.15104 0.15243 0.15411 Eigenvalues --- 0.15467 0.15716 0.15859 0.16418 0.16499 Eigenvalues --- 0.17161 0.17775 0.18445 0.18951 0.19784 Eigenvalues --- 0.19976 0.20947 0.21098 0.21666 0.21933 Eigenvalues --- 0.22218 0.22481 0.22935 0.23552 0.23880 Eigenvalues --- 0.23906 0.24419 0.26168 0.26444 0.27711 Eigenvalues --- 0.28002 0.28156 0.29262 0.30273 0.30623 Eigenvalues --- 0.31431 0.31771 0.32917 0.33153 0.33756 Eigenvalues --- 0.34101 0.34421 0.34784 0.34849 0.34909 Eigenvalues --- 0.35287 0.35434 0.35528 0.35638 0.35702 Eigenvalues --- 0.35982 0.36246 0.36416 0.36541 0.37132 Eigenvalues --- 0.37670 0.37845 0.38276 0.39659 0.40040 Eigenvalues --- 0.40895 0.42023 0.42432 0.43191 0.43994 Eigenvalues --- 0.45385 0.45948 0.46278 0.47022 0.47340 Eigenvalues --- 0.47508 0.48168 0.49344 0.49931 0.50933 Eigenvalues --- 0.51658 0.52077 0.53311 0.54661 0.58999 Eigenvalues --- 0.60355 0.63906 1.26946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 238 237 236 235 234 RFO step: Lambda=-9.06032469D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.24533 0.68231 0.01786 0.05044 0.00407 Iteration 1 RMS(Cart)= 0.00002520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.340795D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988502 7.925179 6.666756 2 9 0 -2.032088 10.800164 2.837377 3 9 0 2.387634 9.510115 -0.021466 4 8 0 1.075916 8.398696 4.442612 5 7 0 1.120325 11.153822 5.092955 6 7 0 2.125781 10.890943 5.957520 7 7 0 2.739730 12.499700 4.489665 8 7 0 -0.505160 7.357798 6.483467 9 7 0 3.779317 4.284786 11.994626 10 6 0 3.068364 11.722563 5.555576 11 6 0 1.508209 12.107775 4.225963 12 6 0 -0.107259 10.392682 5.135211 13 6 0 -0.066056 9.168022 4.179966 14 6 0 -1.360495 8.308932 4.362930 15 6 0 -1.357673 7.090945 3.428096 16 6 0 -1.491114 7.853085 5.792522 17 6 0 -2.205360 7.240721 8.035379 18 6 0 -0.886387 7.012513 7.763407 19 6 0 2.993014 4.750011 11.280896 20 6 0 0.113072 6.438018 8.683199 21 6 0 -0.104032 6.415757 10.065684 22 6 0 0.834630 5.860870 10.920551 23 6 0 2.016611 5.324463 10.398235 24 6 0 2.249149 5.351223 9.019383 25 6 0 1.301619 5.904919 8.172552 26 6 0 0.048617 9.657476 2.738920 27 6 0 1.174551 9.344552 1.979864 28 6 0 1.292224 9.826353 0.686054 29 6 0 0.322372 10.622755 0.099410 30 6 0 -0.806474 10.941927 0.845698 31 6 0 -0.921981 10.458230 2.137358 32 1 0 4.026171 11.775213 6.052869 33 1 0 0.868658 12.478517 3.437745 34 1 0 0.945601 7.984823 5.312583 35 1 0 -2.220455 8.939509 4.125042 36 1 0 -2.753210 7.027940 8.941053 37 1 0 -1.004626 6.851791 10.484429 38 1 0 0.662286 5.848856 11.990676 39 1 0 3.167263 4.937613 8.618016 40 1 0 1.476127 5.923223 7.103260 41 1 0 1.956077 8.733250 2.410516 42 1 0 0.450900 10.982967 -0.913998 43 1 0 -1.596986 11.561104 0.438675 44 1 0 -0.943550 11.046104 4.882729 45 1 0 -0.223662 10.055663 6.165875 46 1 0 -0.469841 6.482160 3.610076 47 1 0 -2.246583 6.478268 3.596303 48 1 0 -1.352087 7.411012 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883074 0.000000 3 F 8.726235 5.419515 0.000000 4 O 4.657309 4.243055 4.783707 0.000000 5 N 5.457421 3.892354 5.519524 2.831190 0.000000 6 N 5.954382 5.199174 6.141948 3.099751 1.351858 7 N 7.647131 5.328107 5.423273 4.425915 2.190393 8 N 2.553919 5.241695 7.437398 2.783588 4.357238 9 N 9.351044 12.652186 13.176772 9.014741 10.093907 10 C 7.234672 5.852695 6.038353 4.031951 2.081428 11 C 6.608478 4.021408 5.055876 3.740465 1.346164 12 C 4.090936 3.025070 5.796096 2.419829 1.445020 13 C 4.033543 2.886472 4.877464 1.401765 2.486855 14 C 2.846978 2.997430 5.891880 2.439366 3.844581 15 C 3.720816 3.816031 5.637303 2.943096 5.041746 16 C 1.735411 4.208422 7.182819 2.951202 4.266600 17 C 1.718988 6.302292 9.547696 5.001565 5.918648 18 C 2.540568 6.318600 8.806900 4.098758 5.320587 19 C 8.194541 11.539022 12.278781 7.984378 9.099801 20 C 3.987160 7.602872 9.506976 4.770105 6.011922 21 C 4.706510 8.671151 10.841312 6.078097 6.976843 22 C 6.080500 9.897091 11.638581 6.961500 7.877680 23 C 6.763047 10.175551 11.235101 6.767958 7.932890 24 C 6.292303 9.286396 9.952512 5.622312 7.096564 25 C 4.975340 7.971269 9.017694 4.492474 6.088330 26 C 5.258597 2.375871 3.621111 2.354238 2.988159 27 C 6.427487 3.624455 2.346125 2.639981 3.601074 28 C 7.596570 4.077689 1.341832 4.024515 4.605703 29 C 7.833826 3.615441 2.349018 4.937375 5.084708 30 C 6.909901 2.342864 3.606159 4.790533 4.668688 31 C 5.585902 1.356201 4.063619 3.680689 3.659292 32 H 8.025288 6.927670 6.686779 4.764220 3.122739 33 H 6.785063 3.404650 4.804668 4.206858 2.134918 34 H 4.161070 4.787424 5.732195 0.972175 3.181403 35 H 2.842371 2.270595 6.225239 3.355502 4.123208 36 H 2.456182 7.211419 10.626205 6.064417 6.843613 37 H 4.434247 8.667337 11.355525 6.574581 7.217401 38 H 6.781113 10.749791 12.675694 7.977847 8.713841 39 H 7.115224 9.737482 9.805930 5.812644 7.433523 40 H 4.912359 7.368167 8.028596 3.656116 5.614898 41 H 6.573995 4.512184 2.589266 2.239648 3.708521 42 H 8.868336 4.502383 2.591687 5.980165 6.046553 43 H 7.344744 2.553842 4.505050 5.759925 5.404811 44 H 4.135789 2.329994 6.124310 3.358677 2.077348 45 H 3.526214 3.860517 6.737928 2.721043 2.040444 46 H 4.215358 4.656483 5.524651 2.599152 5.152861 47 H 3.474432 4.393263 6.614855 3.929794 5.952885 48 H 4.613722 3.486336 4.916988 3.333117 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436394 6.398728 0.000000 9 N 9.100667 11.175420 7.627124 0.000000 10 C 1.319702 1.359452 5.716838 9.863436 0.000000 11 C 2.204624 1.319010 5.631364 11.256519 2.085747 12 C 2.431240 3.600223 3.344643 9.973136 3.468411 13 C 3.306403 4.366741 2.962404 9.985078 4.271132 14 C 4.622080 5.864337 2.476475 10.042619 5.717524 15 C 5.742162 6.868062 3.183282 10.375386 6.750398 16 C 4.726282 6.417828 1.301853 8.886861 5.984802 17 C 6.033275 8.042566 2.304955 7.760770 7.351769 18 C 5.232266 7.346791 1.379421 6.863855 6.534459 19 C 8.173217 10.307408 6.484836 1.159361 9.022276 20 C 5.595433 7.824900 2.463133 5.389185 6.814851 21 C 6.471196 8.728880 3.725671 4.831382 7.652932 22 C 7.183341 9.437149 4.870682 3.508398 8.254210 23 C 7.121627 9.322990 5.081258 2.595482 8.092788 24 C 6.330775 8.477012 4.247756 3.511521 7.298154 25 C 5.517794 7.689146 2.868504 4.834467 6.619286 26 C 4.024356 4.287824 4.429088 11.333668 4.617035 27 C 4.372403 4.324794 5.201064 11.518745 4.693312 28 C 5.442106 4.869241 6.552431 12.836604 5.519287 29 C 6.135280 5.351717 7.218098 13.914614 6.206431 30 C 5.893339 5.317961 6.687392 13.771187 6.148716 31 C 4.906091 4.807190 5.354912 12.545093 5.404221 32 H 2.098215 2.150214 6.342865 9.564095 1.080494 33 H 3.232649 2.146601 6.114374 12.199565 3.145692 34 H 3.202235 4.927496 1.966936 8.146773 4.305331 35 H 5.104492 6.116481 3.317562 10.935907 6.145195 36 H 6.901364 8.940214 3.346978 7.715123 8.209244 37 H 6.826940 9.047446 4.063644 5.635275 8.037865 38 H 7.997715 10.237904 5.828309 3.487437 9.038815 39 H 6.603413 8.626195 4.888792 3.493177 7.444722 40 H 5.139359 7.188715 2.523420 5.649303 6.209903 41 H 4.155199 4.372999 4.953634 10.722323 4.479350 42 H 7.073291 6.061253 8.293274 14.919000 7.018084 43 H 6.690721 6.008209 7.443076 14.676152 6.926343 44 H 3.255771 3.979195 4.044521 10.890361 4.123806 45 H 2.502197 4.191025 2.731040 9.126949 3.740115 46 H 5.628953 6.876468 3.004058 9.653211 6.615564 47 H 6.645646 7.868866 3.484515 10.566677 7.719459 48 H 6.080903 6.860949 4.186629 11.334623 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335053 1.553699 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832535 3.921638 2.558874 1.535388 0.000000 16 C 5.436216 2.965917 2.521941 1.506184 2.487805 17 C 7.210441 4.769471 4.811997 3.916854 4.687010 18 C 6.649008 4.352011 4.261480 3.669976 4.361558 19 C 10.301137 8.900611 8.905051 8.914999 9.277657 20 C 7.345713 5.317530 5.269166 4.933197 5.495954 21 C 8.312685 6.334470 6.497544 6.138747 6.788599 22 C 9.181234 7.409092 7.562009 7.335801 7.902922 23 C 9.185245 7.609013 7.601138 7.532383 7.942864 24 C 8.317263 6.786439 6.583925 6.592429 6.877375 25 C 7.354840 5.599142 5.334709 5.232528 5.566719 26 C 3.216469 2.511381 1.526214 2.538026 3.006609 27 C 3.576548 3.563401 2.531940 3.630148 3.686228 28 C 4.216929 4.698327 3.806015 4.781099 4.692889 29 C 4.543119 5.059329 4.349490 5.134533 5.135794 30 C 4.259477 4.380695 3.848676 4.428378 4.669332 31 C 3.604039 3.107280 2.563102 3.124892 3.632415 32 H 3.128628 4.454069 5.201108 6.624739 7.603787 33 H 1.080631 2.860859 3.519085 4.817731 5.829458 34 H 4.300699 2.633963 1.925157 2.514949 3.107311 35 H 4.893979 2.756401 2.167180 1.092588 2.155764 36 H 8.136123 5.727738 5.871005 4.953767 5.687196 37 H 8.550328 6.477446 6.781747 6.302590 7.069206 38 H 10.009017 8.260506 8.517895 8.265962 8.884864 39 H 8.570521 7.253289 6.931594 7.069098 7.214372 40 H 6.821184 5.133847 4.631705 4.609494 4.785481 41 H 3.857960 3.799346 2.721948 3.871901 3.835828 42 H 5.366777 6.103516 5.432287 6.186888 6.105125 43 H 4.927944 5.063787 4.697643 5.102189 5.382957 44 H 2.751292 1.090912 2.188850 2.817117 4.234471 45 H 3.312672 1.090596 2.180958 2.755734 4.191774 46 H 5.994960 4.213037 2.775188 2.167291 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092623 48 H 5.799540 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716972 3.036163 2.503733 3.720638 1.399606 22 C 5.972830 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537284 4.937724 3.764166 2.455450 2.420118 25 C 4.154426 3.755275 2.486270 3.722423 1.399143 26 C 3.866663 6.242883 5.754610 10.281928 6.760437 27 C 4.885346 7.247011 6.567743 10.532132 7.383046 28 C 6.141399 8.539975 7.921678 11.870662 8.765018 29 C 6.585691 8.989282 8.557558 12.909186 9.551819 30 C 5.872031 8.206541 7.956217 12.714924 9.086098 31 C 4.524480 6.840034 6.597474 11.468009 7.751223 32 H 6.774312 7.957634 7.052835 8.817774 7.121561 33 H 5.701590 7.617239 7.188097 11.214175 8.035753 34 H 2.487022 4.230350 3.210624 7.090604 3.800889 35 H 2.119610 4.263431 4.327904 9.794815 5.699087 36 H 3.490988 1.079658 2.207287 6.609306 2.937698 37 H 4.822162 2.755154 2.728327 4.586172 2.159835 38 H 6.860844 5.079868 4.649977 2.672741 3.404138 39 H 6.179310 5.874424 4.633320 2.675161 3.403462 40 H 3.774510 4.019701 2.683994 4.596740 2.149219 41 H 4.908746 7.154319 6.300317 9.778807 6.929019 42 H 7.651470 10.057408 9.635881 13.929376 10.624353 43 H 6.513393 8.760464 8.651377 13.601942 9.856088 44 H 3.364955 5.100226 4.956958 9.801727 6.065845 45 H 2.568498 3.917406 3.500297 8.041168 4.420143 46 H 2.772274 4.813600 4.207725 8.592623 5.106692 47 H 2.698931 4.504268 4.415915 9.460085 5.607682 48 H 3.440136 5.718223 5.414469 10.252813 6.540379 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013334 9.053791 9.017378 7.926561 6.721314 27 C 8.694429 9.601431 9.366917 8.164328 7.084956 28 C 10.077657 10.985417 10.729315 9.507200 8.451354 29 C 10.826231 11.833641 11.705047 10.538853 9.401730 30 C 10.295037 11.402326 11.435763 10.363490 9.137740 31 C 8.936945 10.068063 10.160362 9.137825 7.880394 32 H 7.866704 8.298176 8.033225 7.295591 6.810036 33 H 9.035085 9.989335 10.047224 9.157442 8.112832 34 H 5.114261 5.997733 5.838529 4.730269 3.554176 35 H 6.792629 8.061670 8.388935 7.537090 6.164096 36 H 2.942399 4.260642 5.270332 5.276468 4.277080 37 H 1.084686 2.134243 3.386448 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259324 9.051459 8.684880 7.429745 6.452041 42 H 11.904653 12.901150 12.745066 11.559510 10.443930 43 H 11.017387 12.176828 12.294169 11.268713 10.010354 44 H 7.000566 8.154991 8.480597 7.728964 6.503499 45 H 5.335892 6.428314 6.731712 6.032334 4.856121 46 H 6.466305 7.451892 7.321325 6.158938 4.928231 47 H 6.815228 7.969923 8.110016 7.133837 5.818979 48 H 7.846044 8.947725 8.940576 7.825813 6.543760 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593568 5.534367 6.330499 7.105628 7.152863 33 H 3.019784 3.469975 3.845151 3.858336 3.447590 34 H 3.197826 3.606702 4.991609 5.875736 5.636249 35 H 2.754178 4.036324 4.995202 5.050247 4.094279 36 H 7.295968 8.321788 9.609458 10.027789 9.200210 37 H 8.305065 9.126351 10.494365 11.127880 10.472517 38 H 10.023830 10.615963 12.000491 12.818263 12.341279 39 H 8.158850 8.213225 9.504293 10.629247 10.594872 40 H 5.918606 6.168113 7.513240 8.512970 8.339948 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975960 4.909028 4.966077 4.040701 45 H 3.460738 4.470276 5.690249 6.117331 5.424889 46 H 3.333218 3.681698 4.778955 5.486065 5.257816 47 H 4.013777 4.746853 5.674714 6.000380 5.437278 48 H 2.671090 3.207116 3.963383 4.282205 3.889812 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996490 4.159736 0.000000 34 H 4.437078 4.940141 4.869726 0.000000 35 H 2.818409 7.125873 4.747586 3.513629 0.000000 36 H 7.836489 8.765741 8.550622 5.269025 5.208828 37 H 9.093229 8.317916 9.210049 5.642263 6.802838 38 H 10.992912 9.038528 10.823476 7.017090 8.929196 39 H 9.444473 7.353263 9.433135 5.014694 8.076478 40 H 7.139845 6.469299 7.535045 2.781757 5.624276 41 H 3.366510 5.177409 4.032952 3.162784 4.519465 42 H 3.386875 7.870670 4.620482 6.928486 6.058364 43 H 2.134827 7.948893 3.989419 6.558164 4.566264 44 H 2.807690 5.157417 2.724680 3.622859 2.577270 45 H 4.108364 4.585924 3.808685 2.526591 3.065613 46 H 4.264089 7.361913 6.146346 2.675818 3.060785 47 H 4.441079 8.569701 6.762607 3.924966 2.517529 48 H 3.087270 7.838010 5.632250 3.766529 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338928 0.000000 38 H 4.728219 2.460337 0.000000 39 H 6.286957 4.955022 4.298850 0.000000 40 H 4.741854 4.295193 4.955271 2.475047 0.000000 41 H 8.230030 8.803052 10.088265 7.376103 5.490761 42 H 11.091916 12.211032 13.890083 11.609661 9.535645 43 H 9.704477 11.110611 13.083685 11.552935 9.254534 44 H 5.990869 6.998216 8.950587 8.256199 6.085187 45 H 4.823623 5.433655 7.239505 6.611037 4.565636 46 H 5.825029 6.905023 8.480403 6.379155 4.037516 47 H 5.396774 7.009155 8.906356 7.543272 5.144452 48 H 6.716266 8.127397 9.939377 8.087546 5.699663 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962426 4.521263 0.000000 45 H 4.539026 7.172135 6.078913 1.773605 0.000000 46 H 3.520146 6.447656 6.092939 4.761683 4.400299 47 H 4.914609 6.921816 6.018954 4.921170 4.846923 48 H 3.562721 5.185047 4.589828 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729433 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987780747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563281366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000025 0.000007 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2429 609. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3646. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2366 2247. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000195 -0.000000060 -0.000000061 2 9 0.000000057 0.000000904 0.000000651 3 9 -0.000000047 0.000000919 0.000000088 4 8 -0.000000050 0.000000162 -0.000000102 5 7 0.000000232 0.000000115 0.000000629 6 7 0.000000405 -0.000000402 0.000000461 7 7 0.000000530 -0.000000203 0.000000686 8 7 -0.000000152 0.000000206 -0.000000053 9 7 -0.000000317 -0.000001882 -0.000001282 10 6 0.000000551 -0.000000408 0.000000404 11 6 0.000000199 0.000000092 0.000000621 12 6 0.000000161 0.000000099 0.000000283 13 6 -0.000000172 0.000000477 0.000000083 14 6 0.000000021 0.000000622 -0.000000044 15 6 -0.000000326 0.000000702 -0.000000172 16 6 0.000000273 0.000000092 0.000000040 17 6 -0.000000127 -0.000000337 0.000000038 18 6 0.000000064 -0.000000274 -0.000000560 19 6 0.000000068 -0.000001630 -0.000000782 20 6 -0.000000187 -0.000000573 -0.000000327 21 6 0.000000010 -0.000000926 -0.000000316 22 6 -0.000000179 -0.000001286 -0.000000700 23 6 -0.000000155 -0.000001253 -0.000000805 24 6 -0.000000153 -0.000001048 -0.000000719 25 6 -0.000000146 -0.000000673 -0.000000624 26 6 -0.000000042 0.000000456 0.000000243 27 6 -0.000000185 0.000000647 0.000000147 28 6 -0.000000484 0.000001079 0.000000164 29 6 0.000000108 0.000001069 0.000000535 30 6 0.000000105 0.000001133 0.000000743 31 6 0.000000278 0.000000702 0.000000206 32 1 0.000000543 -0.000000630 0.000000527 33 1 0.000000480 0.000000327 0.000000919 34 1 -0.000000083 -0.000000098 -0.000000157 35 1 -0.000000026 0.000000547 0.000000234 36 1 -0.000000010 -0.000000377 -0.000000129 37 1 0.000000039 -0.000000973 -0.000000308 38 1 -0.000000019 -0.000001474 -0.000000574 39 1 -0.000000299 -0.000000990 -0.000000925 40 1 -0.000000248 -0.000000430 -0.000000728 41 1 -0.000000146 0.000000434 -0.000000049 42 1 -0.000000009 0.000001388 0.000000609 43 1 0.000000165 0.000001365 0.000000805 44 1 0.000000291 0.000000234 0.000000698 45 1 0.000000314 0.000000004 0.000000345 46 1 -0.000000416 0.000000545 -0.000000384 47 1 -0.000000403 0.000000727 -0.000000280 48 1 -0.000000319 0.000000881 -0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 RMS 0.000000573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001099 RMS 0.000000162 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 DE= 6.18D-11 DEPred=-1.34D-10 R=-4.61D-01 Trust test=-4.61D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00186 0.00387 0.00388 0.00624 Eigenvalues --- 0.00652 0.00832 0.01041 0.01090 0.01525 Eigenvalues --- 0.01654 0.01703 0.01727 0.01828 0.01879 Eigenvalues --- 0.01965 0.02043 0.02069 0.02111 0.02166 Eigenvalues --- 0.02207 0.02237 0.02284 0.02336 0.02393 Eigenvalues --- 0.02456 0.02501 0.02714 0.02783 0.02855 Eigenvalues --- 0.03103 0.03329 0.03625 0.04131 0.04375 Eigenvalues --- 0.04721 0.04887 0.05014 0.05222 0.05329 Eigenvalues --- 0.05529 0.05641 0.06066 0.06585 0.07273 Eigenvalues --- 0.07455 0.08080 0.08239 0.08817 0.10331 Eigenvalues --- 0.11005 0.12438 0.12693 0.13147 0.14066 Eigenvalues --- 0.14167 0.14503 0.14742 0.15016 0.15376 Eigenvalues --- 0.15473 0.15658 0.15755 0.15808 0.16120 Eigenvalues --- 0.16622 0.16678 0.18013 0.18447 0.19516 Eigenvalues --- 0.19881 0.20446 0.20797 0.21082 0.21426 Eigenvalues --- 0.21983 0.22245 0.22728 0.23339 0.23617 Eigenvalues --- 0.23792 0.24246 0.25311 0.26458 0.27043 Eigenvalues --- 0.27804 0.28080 0.28883 0.29566 0.30739 Eigenvalues --- 0.30832 0.31469 0.32795 0.32879 0.33504 Eigenvalues --- 0.33753 0.34205 0.34326 0.34444 0.34910 Eigenvalues --- 0.35039 0.35302 0.35340 0.35489 0.35750 Eigenvalues --- 0.35887 0.36002 0.36273 0.36543 0.36907 Eigenvalues --- 0.37356 0.38102 0.38365 0.39449 0.39974 Eigenvalues --- 0.40285 0.41443 0.41690 0.42294 0.43212 Eigenvalues --- 0.45083 0.45470 0.45667 0.46722 0.46999 Eigenvalues --- 0.47408 0.48250 0.48761 0.49749 0.50388 Eigenvalues --- 0.51607 0.52013 0.53734 0.54989 0.58220 Eigenvalues --- 0.59944 0.63982 1.25903 Eigenvalue 1 is 1.23D-10 Eigenvector: D13 D12 D18 D9 D74 1 0.28647 0.23893 -0.23738 -0.21075 -0.19027 D67 D19 D101 D65 D63 1 -0.18612 -0.18537 0.17173 -0.16878 -0.16565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 239 238 237 236 235 RFO step: Lambda=-1.67795331D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.35963 0.25760 0.31529 0.01940 0.04807 Iteration 1 RMS(Cart)= 0.00003304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00002 0.00002 3.10461 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00001 0.00001 -0.00182 D109 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 -0.00001 0.00000 -3.13054 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 -0.00001 -0.00001 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00001 0.00001 3.13232 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.417212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925153 6.666745 2 9 0 -2.032075 10.800189 2.837393 3 9 0 2.387605 9.510085 -0.021494 4 8 0 1.075918 8.398676 4.442599 5 7 0 1.120355 11.153803 5.092951 6 7 0 2.125815 10.890926 5.957513 7 7 0 2.739743 12.499704 4.489668 8 7 0 -0.505158 7.357799 6.483468 9 7 0 3.779316 4.284834 11.994658 10 6 0 3.068385 11.722562 5.555570 11 6 0 1.508225 12.107768 4.225966 12 6 0 -0.107234 10.392671 5.135215 13 6 0 -0.066047 9.168020 4.179965 14 6 0 -1.360495 8.308949 4.362934 15 6 0 -1.357701 7.090960 3.428103 16 6 0 -1.491111 7.853090 5.792523 17 6 0 -2.205369 7.240684 8.035363 18 6 0 -0.886391 7.012498 7.763401 19 6 0 2.993021 4.750052 11.280914 20 6 0 0.113066 6.438006 8.683193 21 6 0 -0.104062 6.415706 10.065675 22 6 0 0.834604 5.860834 10.920550 23 6 0 2.016610 5.324481 10.398246 24 6 0 2.249172 5.351274 9.019401 25 6 0 1.301640 5.904956 8.172560 26 6 0 0.048620 9.657484 2.738922 27 6 0 1.174548 9.344551 1.979853 28 6 0 1.292208 9.826344 0.686039 29 6 0 0.322355 10.622749 0.099401 30 6 0 -0.806476 10.941937 0.845702 31 6 0 -0.921974 10.458246 2.137367 32 1 0 4.026191 11.775218 6.052863 33 1 0 0.868669 12.478507 3.437749 34 1 0 0.945611 7.984809 5.312574 35 1 0 -2.220445 8.939545 4.125055 36 1 0 -2.753228 7.027885 8.941030 37 1 0 -1.004677 6.851708 10.484410 38 1 0 0.662243 5.848800 11.990671 39 1 0 3.167308 4.937703 8.618043 40 1 0 1.476169 5.923286 7.103272 41 1 0 1.956074 8.733244 2.410496 42 1 0 0.450871 10.982956 -0.914009 43 1 0 -1.596987 11.561120 0.438686 44 1 0 -0.943512 11.046108 4.882733 45 1 0 -0.223637 10.055649 6.165878 46 1 0 -0.469880 6.482158 3.610079 47 1 0 -2.246622 6.478302 3.596317 48 1 0 -1.352117 7.411024 2.383748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883086 0.000000 3 F 8.726233 5.419518 0.000000 4 O 4.657317 4.243062 4.783710 0.000000 5 N 5.457450 3.892351 5.519537 2.831193 0.000000 6 N 5.954419 5.199176 6.141969 3.099767 1.351858 7 N 7.647159 5.328096 5.423321 4.425942 2.190392 8 N 2.553919 5.241697 7.437402 2.783590 4.357233 9 N 9.351044 12.652178 13.176799 9.014746 10.093878 10 C 7.234707 5.852687 6.038391 4.031978 2.081424 11 C 6.608500 4.021395 5.055906 3.740479 1.346163 12 C 4.090961 3.025073 5.796105 2.419831 1.445020 13 C 4.033555 2.886476 4.877466 1.401767 2.486851 14 C 2.846975 2.997427 5.891875 2.439366 3.844572 15 C 3.720781 3.816032 5.637304 2.943098 5.041743 16 C 1.735412 4.208423 7.182817 2.951202 4.266598 17 C 1.718988 6.302301 9.547698 5.001574 5.918676 18 C 2.540568 6.318604 8.806906 4.098765 5.320596 19 C 8.194542 11.539012 12.278798 7.984378 9.099768 20 C 3.987158 7.602871 9.506986 4.770110 6.011922 21 C 4.706504 8.671158 10.841336 6.078117 6.976872 22 C 6.080498 9.897096 11.638607 6.961517 7.877695 23 C 6.763047 10.175546 11.235120 6.767962 7.932870 24 C 6.292307 9.286386 9.952520 5.622303 7.096518 25 C 4.975343 7.971259 9.017694 4.492460 6.088288 26 C 5.258603 2.375871 3.621115 2.354241 2.988150 27 C 6.427494 3.624457 2.346124 2.639986 3.601070 28 C 7.596572 4.077691 1.341833 4.024520 4.605709 29 C 7.833826 3.615443 2.349020 4.937381 5.084719 30 C 6.909905 2.342866 3.606159 4.790538 4.668693 31 C 5.585909 1.356202 4.063620 3.680693 3.659287 32 H 8.025326 6.927664 6.686824 4.764252 3.122735 33 H 6.785076 3.404628 4.804692 4.206863 2.134919 34 H 4.161084 4.787432 5.732199 0.972174 3.181398 35 H 2.842375 2.270584 6.225232 3.355501 4.123192 36 H 2.456180 7.211430 10.626209 6.064429 6.843650 37 H 4.434235 8.667348 11.355552 6.574607 7.217452 38 H 6.781107 10.749796 12.675725 7.977868 8.713866 39 H 7.115229 9.737466 9.805928 5.812622 7.433450 40 H 4.912369 7.368154 8.028583 3.656082 5.614828 41 H 6.574006 4.512188 2.589262 2.239655 3.708517 42 H 8.868332 4.502382 2.591692 5.980171 6.046567 43 H 7.344746 2.553842 4.505051 5.759930 5.404816 44 H 4.135827 2.329992 6.124309 3.358677 2.077339 45 H 3.526243 3.860518 6.737938 2.721046 2.040448 46 H 4.215321 4.656490 5.524661 2.599158 5.152866 47 H 3.474377 4.393257 6.614857 3.929797 5.952878 48 H 4.613694 3.486342 4.916987 3.333119 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262663 0.000000 8 N 4.436399 6.398735 0.000000 9 N 9.100639 11.175405 7.627126 0.000000 10 C 1.319703 1.359449 5.716850 9.863421 0.000000 11 C 2.204626 1.319011 5.631361 11.256497 2.085744 12 C 2.431242 3.600222 3.344634 9.973109 3.468410 13 C 3.306409 4.366749 2.962405 9.985076 4.271140 14 C 4.622082 5.864336 2.476480 10.042628 5.717527 15 C 5.742172 6.868077 3.183283 10.375411 6.750414 16 C 4.726290 6.417833 1.301853 8.886863 5.984811 17 C 6.033314 8.042598 2.304954 7.760768 7.351809 18 C 5.232286 7.346810 1.379421 6.863855 6.534484 19 C 8.173186 10.307390 6.484836 1.159361 9.022258 20 C 5.595443 7.824914 2.463131 5.389187 6.814872 21 C 6.471239 8.728924 3.725671 4.831379 7.652986 22 C 7.183369 9.437182 4.870684 3.508392 8.254250 23 C 7.121611 9.322985 5.081259 2.595482 8.092786 24 C 6.330728 8.476980 4.247756 3.511523 7.298119 25 C 5.517753 7.689119 2.868502 4.834471 6.619258 26 C 4.024356 4.287828 4.429090 11.333671 4.617037 27 C 4.372409 4.324812 5.201072 11.518762 4.693325 28 C 5.442120 4.869272 6.552437 12.836624 5.519310 29 C 6.135296 5.351745 7.218101 13.914628 6.206452 30 C 5.893347 5.317969 6.687394 13.771192 6.148722 31 C 4.906092 4.807186 5.354914 12.545092 5.404218 32 H 2.098213 2.150212 6.342881 9.564085 1.080494 33 H 3.232652 2.146602 6.114364 12.199542 3.145690 34 H 3.202240 4.927511 1.966943 8.146775 4.305348 35 H 5.104485 6.116465 3.317566 10.935910 6.145184 36 H 6.901414 8.940255 3.346979 7.715121 8.209294 37 H 6.827009 9.047512 4.063642 5.635271 8.037943 38 H 7.997754 10.237948 5.828310 3.487427 9.038868 39 H 6.603332 8.626132 4.888791 3.493182 7.444652 40 H 5.139285 7.188659 2.523419 5.649307 6.209842 41 H 4.155206 4.373022 4.953647 10.722347 4.479369 42 H 7.073310 6.061286 8.293276 14.919017 7.018108 43 H 6.690729 6.008212 7.443076 14.676152 6.926345 44 H 3.255764 3.979172 4.044518 10.890335 4.123787 45 H 2.502204 4.191027 2.731028 9.126917 3.740118 46 H 5.628971 6.876498 3.004057 9.653241 6.615595 47 H 6.645652 7.868875 3.484515 10.566710 7.719471 48 H 6.080915 6.860968 4.186631 11.334649 6.941949 11 12 13 14 15 11 C 0.000000 12 C 2.525470 0.000000 13 C 3.335051 1.553695 0.000000 14 C 4.762283 2.551269 1.564313 0.000000 15 C 5.832536 3.921631 2.558875 1.535387 0.000000 16 C 5.436212 2.965913 2.521942 1.506185 2.487795 17 C 7.210464 4.769491 4.812007 3.916853 4.686983 18 C 6.649016 4.352013 4.261485 3.669978 4.361548 19 C 10.301111 8.900581 8.905044 8.915005 9.277677 20 C 7.345716 5.317524 5.269167 4.933199 5.495952 21 C 8.312715 6.334484 6.497558 6.138750 6.788589 22 C 9.181253 7.409096 7.562019 7.335807 7.902922 23 C 9.185232 7.608992 7.601136 7.532389 7.942879 24 C 8.317225 6.786400 6.583914 6.592437 6.877402 25 C 7.354805 5.599105 5.334695 5.232533 5.566739 26 C 3.216463 2.511376 1.526213 2.538023 3.006618 27 C 3.576552 3.563402 2.531943 3.630150 3.686243 28 C 4.216947 4.698333 3.806018 4.781096 4.692894 29 C 4.543138 5.059338 4.349494 5.134526 5.135793 30 C 4.259482 4.380703 3.848679 4.428372 4.669332 31 C 3.604030 3.107280 2.563104 3.124888 3.632419 32 H 3.128626 4.454068 5.201120 6.624747 7.603811 33 H 1.080632 2.860854 3.519077 4.817712 5.829449 34 H 4.300703 2.633959 1.925160 2.514957 3.107321 35 H 4.893956 2.756385 2.167175 1.092589 2.155768 36 H 8.136155 5.727765 5.871018 4.953766 5.687164 37 H 8.550378 6.477477 6.781766 6.302589 7.069182 38 H 10.009046 8.260517 8.517908 8.265965 8.884859 39 H 8.570457 7.253233 6.931572 7.069105 7.214409 40 H 6.821124 5.133792 4.631679 4.609502 4.785515 41 H 3.857968 3.799347 2.721953 3.871908 3.835848 42 H 5.366800 6.103526 5.432290 6.186880 6.105121 43 H 4.927946 5.063795 4.697645 5.102182 5.382954 44 H 2.751269 1.090911 2.188846 2.817109 4.234465 45 H 3.312672 1.090596 2.180957 2.755724 4.191765 46 H 5.994973 4.213035 2.775195 2.167292 1.091780 47 H 6.796044 4.718842 3.511429 2.173521 1.092624 48 H 5.799545 4.243881 2.822660 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226352 1.365919 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596084 2.537541 1.474779 4.229833 0.000000 21 C 4.716970 3.036156 2.503730 3.720636 1.399606 22 C 5.972830 4.412452 3.775678 2.454070 2.420642 23 C 6.317489 5.203860 4.268399 1.436123 2.793712 24 C 5.537287 4.937726 3.764168 2.455448 2.420118 25 C 4.154427 3.755277 2.486270 3.722424 1.399141 26 C 3.866663 6.242890 5.754614 10.281926 6.760440 27 C 4.885350 7.247020 6.567753 10.532142 7.383057 28 C 6.141399 8.539980 7.921685 11.870674 8.765027 29 C 6.585689 8.989285 8.557563 12.909193 9.551825 30 C 5.872030 8.206546 7.956220 12.714923 9.086101 31 C 4.524480 6.840041 6.597477 11.468004 7.751224 32 H 6.774326 7.957678 7.052865 8.817761 7.121588 33 H 5.701579 7.617253 7.188098 11.214148 8.035749 34 H 2.487029 4.230363 3.210634 7.090601 3.800895 35 H 2.119614 4.263433 4.327907 9.794815 5.699087 36 H 3.490988 1.079660 2.207289 6.609308 2.937699 37 H 4.822156 2.755140 2.728320 4.586171 2.159833 38 H 6.860842 5.079863 4.649976 2.672738 3.404140 39 H 6.179313 5.874427 4.633321 2.675159 3.403461 40 H 3.774514 4.019708 2.683998 4.596739 2.149218 41 H 4.908754 7.154333 6.300332 9.778824 6.929036 42 H 7.651466 10.057409 9.635884 13.929385 10.624358 43 H 6.513391 8.760467 8.651379 13.601938 9.856088 44 H 3.364959 5.100256 4.956967 9.801700 6.065843 45 H 2.568492 3.917431 3.500299 8.041134 4.420134 46 H 2.772261 4.813567 4.207711 8.592648 5.106689 47 H 2.698918 4.504226 4.415901 9.460113 5.607679 48 H 3.440129 5.718200 5.414462 10.252832 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408034 1.399147 0.000000 24 C 2.786650 2.423844 1.398577 0.000000 25 C 2.412622 2.787744 2.408695 1.386189 0.000000 26 C 8.013347 9.053803 9.017380 7.926555 6.721305 27 C 8.694452 9.601454 9.366930 8.164332 7.084956 28 C 10.077678 10.985440 10.729329 9.507205 8.451354 29 C 10.826248 11.833659 11.705057 10.538855 9.401727 30 C 10.295050 11.402338 11.435766 10.363486 9.137734 31 C 8.936955 10.068072 10.160362 9.137818 7.880385 32 H 7.866767 8.298225 8.033229 7.295560 6.810013 33 H 9.035107 9.989347 10.047207 9.157405 8.112797 34 H 5.114280 5.997748 5.838531 4.730258 3.554162 35 H 6.792629 8.061671 8.388937 7.537094 6.164099 36 H 2.942391 4.260639 5.270333 5.276473 4.277086 37 H 1.084686 2.134246 3.386447 3.871057 3.400012 38 H 2.148073 1.083980 2.155235 3.405044 3.871686 39 H 3.870658 3.405175 2.154722 1.084022 2.148197 40 H 3.393440 3.871320 3.392270 2.143894 1.083593 41 H 8.259353 9.051489 8.684900 7.429754 6.452045 42 H 11.904671 12.901170 12.745078 11.559514 10.443928 43 H 11.017396 12.176837 12.294169 11.268708 10.010346 44 H 7.000584 8.154998 8.480579 7.728931 6.503469 45 H 5.335906 6.428316 6.731686 6.032289 4.856078 46 H 6.466294 7.451893 7.321343 6.158970 4.928253 47 H 6.815208 7.969919 8.110037 7.133877 5.819011 48 H 7.846037 8.947728 8.940591 7.825838 6.543777 26 27 28 29 30 26 C 0.000000 27 C 1.393495 0.000000 28 C 2.406108 1.385613 0.000000 29 C 2.823781 2.428193 1.385287 0.000000 30 C 2.442395 2.786108 2.382124 1.390362 0.000000 31 C 1.394684 2.379188 2.721812 2.393475 1.384087 32 H 5.593575 5.534385 6.330528 7.105653 7.152871 33 H 3.019770 3.469971 3.845161 3.858350 3.447589 34 H 3.197830 3.606708 4.991614 5.875742 5.636254 35 H 2.754171 4.036323 4.995196 5.050237 4.094269 36 H 7.295977 8.321800 9.609464 10.027794 9.200216 37 H 8.305082 9.126378 10.494390 11.127900 10.472533 38 H 10.023845 10.615989 12.000518 12.818284 12.341293 39 H 8.158836 8.213219 9.504288 10.629241 10.594860 40 H 5.918587 6.168100 7.513228 8.512958 8.339935 41 H 2.144870 1.081635 2.146937 3.403003 3.867634 42 H 3.906737 3.403310 2.146102 1.083174 2.163143 43 H 3.409243 3.869079 3.379065 2.163221 1.083492 44 H 2.740170 3.975952 4.909024 4.966077 4.040700 45 H 3.460735 4.470278 5.690256 6.117341 5.424895 46 H 3.333234 3.681722 4.778969 5.486072 5.257823 47 H 4.013784 4.746868 5.674718 6.000375 5.437273 48 H 2.671104 3.207132 3.963388 4.282204 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445918 0.000000 33 H 2.996472 4.159734 0.000000 34 H 4.437083 4.940163 4.869724 0.000000 35 H 2.818401 7.125866 4.747554 3.513636 0.000000 36 H 7.836497 8.765797 8.550644 5.269041 5.208831 37 H 9.093244 8.318004 9.210088 5.642289 6.802834 38 H 10.992922 9.038591 10.823497 7.017108 8.929195 39 H 9.444458 7.353192 9.433075 5.014670 8.076482 40 H 7.139830 6.469241 7.534987 2.781720 5.624283 41 H 3.366511 5.177435 4.032951 3.162792 4.519468 42 H 3.386875 7.870699 4.620501 6.928492 6.058352 43 H 2.134827 7.948896 3.989415 6.558169 4.566253 44 H 2.807682 5.157398 2.724655 3.622858 2.577255 45 H 4.108365 4.585927 3.808682 2.526588 3.065599 46 H 4.264100 7.361952 6.146349 2.675830 3.060790 47 H 4.441079 8.569722 6.762591 3.924978 2.517531 48 H 3.087279 7.838035 5.632246 3.766538 2.474373 36 37 38 39 40 36 H 0.000000 37 H 2.338908 0.000000 38 H 4.728213 2.460339 0.000000 39 H 6.286964 4.955017 4.298845 0.000000 40 H 4.741865 4.295190 4.955269 2.475046 0.000000 41 H 8.230046 8.803086 10.088299 7.376100 5.490749 42 H 11.091917 12.211052 13.890105 11.609657 9.535633 43 H 9.704481 11.110623 13.083695 11.552923 9.254521 44 H 5.990906 6.998251 8.950600 8.256149 6.085142 45 H 4.823656 5.433689 7.239515 6.610975 4.565575 46 H 5.824992 6.904999 8.480399 6.379199 4.037554 47 H 5.396725 7.009114 8.906343 7.543329 5.144507 48 H 6.716238 8.127378 9.939375 8.087580 5.699691 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521464 0.000000 44 H 4.457455 5.962426 4.521263 0.000000 45 H 4.539030 7.172145 6.078919 1.773609 0.000000 46 H 3.520176 6.447662 6.092943 4.761683 4.400294 47 H 4.914631 6.921808 6.018945 4.921160 4.846909 48 H 3.562739 5.185043 4.589828 4.430093 4.751002 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329297 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5978178190 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5553679189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000000 -0.000013 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3116 742. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000325 0.000000387 -0.000000084 2 9 0.000000976 0.000001027 0.000000207 3 9 -0.000000915 0.000001657 0.000000519 4 8 -0.000000550 0.000001500 -0.000001061 5 7 -0.000000757 -0.000000210 0.000001148 6 7 0.000000338 0.000001604 -0.000001516 7 7 -0.000000731 -0.000000312 -0.000000289 8 7 -0.000000221 0.000001744 -0.000000840 9 7 -0.000000098 -0.000001101 -0.000001793 10 6 0.000002994 -0.000001724 0.000003411 11 6 0.000000299 0.000000205 0.000000555 12 6 0.000001919 0.000001511 0.000000121 13 6 0.000000684 -0.000000723 0.000000483 14 6 -0.000000435 -0.000000790 0.000000728 15 6 -0.000000599 0.000000598 -0.000001279 16 6 -0.000000424 0.000000048 0.000000140 17 6 -0.000002001 0.000000023 0.000001523 18 6 -0.000000015 -0.000001586 -0.000001434 19 6 -0.000000540 -0.000003106 0.000000173 20 6 0.000000232 -0.000000765 0.000001487 21 6 0.000000824 -0.000000565 0.000000818 22 6 -0.000004124 0.000001255 -0.000000821 23 6 0.000002873 -0.000002168 -0.000001399 24 6 -0.000001244 -0.000000199 -0.000003926 25 6 0.000001927 -0.000002196 0.000000079 26 6 0.000003122 -0.000000587 -0.000002581 27 6 -0.000002373 0.000000515 0.000001930 28 6 0.000000782 -0.000000099 0.000000089 29 6 0.000000432 0.000001749 0.000000616 30 6 -0.000000624 0.000000970 0.000002399 31 6 -0.000000968 0.000000576 -0.000000234 32 1 0.000000722 -0.000000517 0.000000385 33 1 0.000000743 0.000000207 0.000001518 34 1 -0.000000661 -0.000000023 -0.000000091 35 1 0.000000155 -0.000000455 0.000000467 36 1 0.000000761 -0.000000122 -0.000000886 37 1 0.000000196 -0.000001364 0.000000053 38 1 -0.000000339 -0.000001599 -0.000000105 39 1 -0.000000262 -0.000001039 -0.000000872 40 1 -0.000000199 -0.000000497 -0.000000705 41 1 -0.000000640 0.000000645 -0.000000065 42 1 0.000000173 0.000001196 0.000000066 43 1 0.000000019 0.000001311 0.000000752 44 1 -0.000001161 -0.000000255 0.000001202 45 1 0.000000349 0.000000533 0.000000149 46 1 -0.000000750 0.000000998 -0.000000362 47 1 -0.000000009 0.000000869 -0.000000404 48 1 -0.000000203 0.000000875 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004124 RMS 0.000001207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003789 RMS 0.000000636 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 DE= 1.73D-10 DEPred=-3.42D-11 R=-5.07D+00 Trust test=-5.07D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00198 0.00396 0.00464 0.00528 Eigenvalues --- 0.00726 0.00739 0.00929 0.01282 0.01467 Eigenvalues --- 0.01600 0.01642 0.01732 0.01814 0.01888 Eigenvalues --- 0.01895 0.01990 0.02042 0.02115 0.02127 Eigenvalues --- 0.02146 0.02243 0.02266 0.02313 0.02395 Eigenvalues --- 0.02442 0.02510 0.02563 0.02653 0.02860 Eigenvalues --- 0.03112 0.03426 0.03710 0.04164 0.04516 Eigenvalues --- 0.04638 0.04934 0.05224 0.05287 0.05455 Eigenvalues --- 0.05522 0.05614 0.06056 0.06258 0.06562 Eigenvalues --- 0.07633 0.07882 0.08101 0.08780 0.10483 Eigenvalues --- 0.10963 0.12241 0.13088 0.13617 0.13882 Eigenvalues --- 0.14204 0.14614 0.14989 0.15071 0.15265 Eigenvalues --- 0.15461 0.15610 0.15771 0.15879 0.16243 Eigenvalues --- 0.16490 0.16959 0.18462 0.18690 0.19574 Eigenvalues --- 0.20022 0.20775 0.21042 0.21394 0.21877 Eigenvalues --- 0.22159 0.22372 0.22835 0.23040 0.23699 Eigenvalues --- 0.23805 0.24264 0.25663 0.26534 0.27208 Eigenvalues --- 0.27893 0.28569 0.29348 0.29546 0.30435 Eigenvalues --- 0.30840 0.31428 0.32837 0.33081 0.33786 Eigenvalues --- 0.33828 0.34336 0.34656 0.34733 0.34826 Eigenvalues --- 0.34989 0.35335 0.35454 0.35537 0.35667 Eigenvalues --- 0.35732 0.36103 0.36296 0.36511 0.36826 Eigenvalues --- 0.37165 0.37772 0.38052 0.39645 0.39838 Eigenvalues --- 0.39946 0.41857 0.42321 0.42966 0.43455 Eigenvalues --- 0.45443 0.45837 0.46026 0.46693 0.47451 Eigenvalues --- 0.47684 0.47773 0.48829 0.49416 0.50085 Eigenvalues --- 0.50767 0.51770 0.52924 0.54638 0.58583 Eigenvalues --- 0.60066 0.64386 1.27066 Eigenvalue 1 is 1.18D-09 Eigenvector: D67 D63 D65 D32 D31 1 0.25735 0.25606 0.24911 -0.22838 -0.21773 D35 D38 D68 D64 D30 1 -0.18415 -0.18192 0.18180 0.18050 -0.17496 En-DIIS/RFO-DIIS IScMMF= 0 using points: 240 239 238 237 236 RFO step: Lambda=-2.14389609D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02526 0.23806 0.22702 0.50680 0.00286 Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64896 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00001 0.00000 0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91282 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00001 2.26125 A6 1.78635 0.00000 0.00001 0.00000 0.00001 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01129 0.00000 -0.00001 0.00000 -0.00001 2.01128 A10 2.12194 0.00000 0.00001 0.00000 0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90601 0.00000 0.00001 0.00000 0.00001 1.90602 A17 1.85572 0.00000 -0.00001 0.00000 -0.00001 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89864 0.00000 -0.00001 0.00000 -0.00001 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00001 0.00000 0.00001 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88480 0.00000 0.00001 0.00000 0.00000 1.88481 A30 1.91554 0.00000 0.00001 0.00000 0.00001 1.91556 A31 1.90362 0.00000 -0.00001 0.00000 -0.00001 1.90362 A32 1.88923 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11200 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09036 0.00000 -0.00001 0.00000 -0.00001 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07749 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07113 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12020 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14009 0.00000 0.00001 0.00000 0.00001 3.14010 A85 3.14384 0.00000 -0.00002 0.00000 -0.00002 3.14382 D1 -0.00063 0.00000 -0.00001 0.00000 0.00000 -0.00064 D2 3.12911 0.00000 0.00001 0.00000 0.00001 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21049 0.00000 0.00002 0.00000 0.00002 1.21050 D6 -0.90692 0.00000 0.00001 0.00000 0.00001 -0.90691 D7 -3.00545 0.00000 0.00001 0.00000 0.00001 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08192 0.00000 -0.00002 0.00000 -0.00003 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07604 0.00000 0.00003 0.00000 0.00003 -3.07602 D13 0.06938 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0.00000 -0.00001 2.03797 D51 -1.06741 0.00000 0.00000 0.00000 0.00000 -1.06741 D52 -2.13561 0.00000 0.00000 0.00000 0.00000 -2.13561 D53 1.04218 0.00000 0.00001 0.00000 0.00001 1.04219 D54 1.00220 0.00000 0.00000 0.00000 0.00000 1.00219 D55 3.10025 0.00000 0.00000 0.00000 0.00000 3.10024 D56 -1.08982 0.00000 0.00000 0.00000 0.00000 -1.08982 D57 -1.13642 0.00000 0.00000 0.00000 -0.00001 -1.13642 D58 0.96164 0.00000 0.00000 0.00000 -0.00001 0.96163 D59 3.05475 0.00000 0.00000 0.00000 0.00000 3.05475 D60 3.07976 0.00000 0.00000 0.00000 -0.00001 3.07976 D61 -1.10537 0.00000 0.00000 0.00000 -0.00001 -1.10537 D62 0.98775 0.00000 0.00000 0.00000 0.00000 0.98775 D63 2.36332 0.00000 -0.00002 0.00000 -0.00002 2.36330 D64 -0.79129 0.00000 -0.00001 0.00000 -0.00001 -0.79130 D65 -1.77243 0.00000 -0.00002 0.00000 -0.00002 -1.77245 D66 1.35614 0.00000 -0.00001 0.00000 -0.00001 1.35614 D67 0.30346 0.00000 -0.00002 0.00000 -0.00003 0.30344 D68 -2.85115 0.00000 -0.00001 0.00000 -0.00001 -2.85116 D69 -0.01441 0.00000 0.00001 0.00000 0.00001 -0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10201 0.00000 0.00001 0.00000 0.00001 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82945 0.00000 -0.00002 0.00001 -0.00001 2.82944 D74 -0.31142 0.00000 -0.00003 0.00001 -0.00002 -0.31144 D75 -0.32529 0.00000 -0.00001 0.00001 -0.00001 -0.32530 D76 2.81703 0.00000 -0.00002 0.00001 -0.00001 2.81701 D77 3.12945 0.00000 -0.00001 0.00000 -0.00001 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 -0.00001 -0.01286 D80 3.10809 0.00000 0.00001 0.00000 0.00001 3.10810 D81 -3.13304 0.00000 0.00001 0.00000 0.00001 -3.13303 D82 0.00337 0.00000 0.00001 0.00000 0.00001 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13868 0.00000 0.00001 0.00000 0.00001 3.13869 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14010 0.00000 0.00001 0.00000 0.00001 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 -0.00001 0.00000 -0.00001 -3.12944 D93 3.13955 0.00000 -0.00001 0.00000 -0.00001 3.13954 D94 0.00020 0.00000 -0.00001 0.00000 -0.00001 0.00019 D95 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10665 0.00000 0.00002 0.00000 0.00002 -3.10663 D102 0.02492 0.00000 0.00001 0.00000 0.00001 0.02493 D103 0.00068 0.00000 0.00001 0.00000 0.00001 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 -0.00001 0.00000 -0.00001 -0.02619 D106 3.10461 0.00000 -0.00002 0.00000 -0.00002 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00182 0.00000 -0.00001 0.00000 -0.00001 -0.00183 D109 3.14069 0.00000 -0.00001 0.00000 -0.00001 3.14068 D110 0.00094 0.00000 0.00000 0.00000 -0.00001 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13054 0.00000 0.00001 0.00000 0.00001 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00001 -3.14120 D114 -0.00109 0.00000 0.00001 0.00000 0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00033 0.00000 0.00001 0.00000 0.00001 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.886765D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925162 6.666751 2 9 0 -2.032085 10.800170 2.837382 3 9 0 2.387632 9.510119 -0.021466 4 8 0 1.075914 8.398690 4.442607 5 7 0 1.120333 11.153817 5.092951 6 7 0 2.125795 10.890933 5.957509 7 7 0 2.739738 12.499690 4.489651 8 7 0 -0.505163 7.357802 6.483471 9 7 0 3.779322 4.284804 11.994630 10 6 0 3.068378 11.722550 5.555558 11 6 0 1.508214 12.107769 4.225958 12 6 0 -0.107252 10.392678 5.135213 13 6 0 -0.066056 9.168019 4.179967 14 6 0 -1.360498 8.308933 4.362933 15 6 0 -1.357681 7.090947 3.428097 16 6 0 -1.491117 7.853084 5.792523 17 6 0 -2.205368 7.240706 8.035375 18 6 0 -0.886392 7.012509 7.763409 19 6 0 2.993017 4.750025 11.280900 20 6 0 0.113068 6.438019 8.683201 21 6 0 -0.104045 6.415739 10.065685 22 6 0 0.834619 5.860856 10.920553 23 6 0 2.016611 5.324472 10.398239 24 6 0 2.249159 5.351251 9.019388 25 6 0 1.301627 5.904942 8.172557 26 6 0 0.048615 9.657475 2.738921 27 6 0 1.174549 9.344550 1.979863 28 6 0 1.292222 9.826356 0.686055 29 6 0 0.322372 10.622762 0.099414 30 6 0 -0.806472 10.941935 0.845703 31 6 0 -0.921981 10.458233 2.137362 32 1 0 4.026188 11.775196 6.052846 33 1 0 0.868659 12.478515 3.437745 34 1 0 0.945601 7.984817 5.312579 35 1 0 -2.220456 8.939513 4.125046 36 1 0 -2.753220 7.027919 8.941047 37 1 0 -1.004649 6.851754 10.484428 38 1 0 0.662266 5.848828 11.990676 39 1 0 3.167282 4.937659 8.618024 40 1 0 1.476142 5.923260 7.103266 41 1 0 1.956073 8.733246 2.410512 42 1 0 0.450900 10.982977 -0.913993 43 1 0 -1.596982 11.561116 0.438684 44 1 0 -0.943543 11.046102 4.882738 45 1 0 -0.223649 10.055658 6.165877 46 1 0 -0.469849 6.482161 3.610074 47 1 0 -2.246591 6.478271 3.596306 48 1 0 -1.352098 7.411014 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883081 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657315 4.243055 4.783705 0.000000 5 N 5.457439 3.892351 5.519515 2.831192 0.000000 6 N 5.954404 5.199173 6.141933 3.099750 1.351858 7 N 7.647149 5.328101 5.423255 4.425916 2.190393 8 N 2.553918 5.241694 7.437401 2.783591 4.357237 9 N 9.351045 12.652179 13.176771 9.014739 10.093896 10 C 7.234693 5.852691 6.038333 4.031950 2.081428 11 C 6.608494 4.021403 5.055865 3.740467 1.346163 12 C 4.090952 3.025072 5.796093 2.419829 1.445020 13 C 4.033550 2.886472 4.877464 1.401765 2.486856 14 C 2.846978 2.997431 5.891882 2.439367 3.844582 15 C 3.720806 3.816032 5.637309 2.943096 5.041746 16 C 1.735411 4.208423 7.182822 2.951205 4.266604 17 C 1.718988 6.302296 9.547700 5.001572 5.918664 18 C 2.540568 6.318601 8.806905 4.098764 5.320594 19 C 8.194542 11.539016 12.278781 7.984377 9.099791 20 C 3.987160 7.602871 9.506981 4.770109 6.011924 21 C 4.706510 8.671155 10.841322 6.078108 6.976859 22 C 6.080501 9.897093 11.638589 6.961508 7.877690 23 C 6.763047 10.175547 11.235103 6.767959 7.932884 24 C 6.292303 9.286386 9.952508 5.622304 7.096543 25 C 4.975340 7.971260 9.017690 4.492466 6.088311 26 C 5.258601 2.375871 3.621111 2.354237 2.988156 27 C 6.427491 3.624455 2.346125 2.639979 3.601070 28 C 7.596574 4.077689 1.341832 4.024513 4.605696 29 C 7.833830 3.615441 2.349018 4.937373 5.084700 30 C 6.909906 2.342864 3.606158 4.790532 4.668682 31 C 5.585907 1.356201 4.063618 3.680688 3.659288 32 H 8.025311 6.927666 6.686756 4.764219 3.122740 33 H 6.785076 3.404644 4.804664 4.206861 2.134918 34 H 4.161077 4.787424 5.732193 0.972174 3.181403 35 H 2.842372 2.270596 6.225242 3.355502 4.123209 36 H 2.456181 7.211424 10.626209 6.064425 6.843632 37 H 4.434249 8.667348 11.355540 6.574599 7.217431 38 H 6.781113 10.749795 12.675705 7.977859 8.713859 39 H 7.115224 9.737467 9.805918 5.812629 7.433489 40 H 4.912359 7.368153 8.028586 3.656096 5.614863 41 H 6.573999 4.512184 2.589265 2.239647 3.708518 42 H 8.868340 4.502383 2.591687 5.980163 6.046544 43 H 7.344749 2.553842 4.505050 5.759924 5.404803 44 H 4.135801 2.329997 6.124311 3.358678 2.077349 45 H 3.526236 3.860521 6.737923 2.721042 2.040443 46 H 4.215350 4.656483 5.524655 2.599150 5.152861 47 H 3.474416 4.393266 6.614862 3.929793 5.952886 48 H 4.613713 3.486337 4.916996 3.333117 5.240353 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436394 6.398728 0.000000 9 N 9.100655 11.175410 7.627123 0.000000 10 C 1.319702 1.359452 5.716838 9.863425 0.000000 11 C 2.204624 1.319010 5.631362 11.256509 2.085747 12 C 2.431240 3.600223 3.344638 9.973123 3.468411 13 C 3.306403 4.366740 2.962403 9.985073 4.271131 14 C 4.622081 5.864336 2.476476 10.042618 5.717524 15 C 5.742162 6.868060 3.183287 10.375391 6.750396 16 C 4.726289 6.417832 1.301852 8.886860 5.984808 17 C 6.033296 8.042583 2.304955 7.760772 7.351790 18 C 5.232277 7.346800 1.379421 6.863855 6.534470 19 C 8.173207 10.307401 6.484835 1.159361 9.022268 20 C 5.595437 7.824904 2.463133 5.389185 6.814857 21 C 6.471218 8.728901 3.725672 4.831382 7.652957 22 C 7.183357 9.437166 4.870683 3.508399 8.254229 23 C 7.121621 9.322986 5.081257 2.595482 8.092785 24 C 6.330750 8.476991 4.247753 3.511520 7.298129 25 C 5.517771 7.689127 2.868502 4.834466 6.619264 26 C 4.024351 4.287819 4.429088 11.333663 4.617028 27 C 4.372395 4.324785 5.201066 11.518742 4.693301 28 C 5.442095 4.869227 6.552434 12.836601 5.519271 29 C 6.135269 5.351701 7.218100 13.914610 6.206416 30 C 5.893331 5.317948 6.687393 13.771182 6.148704 31 C 4.906087 4.807182 5.354912 12.545087 5.404214 32 H 2.098215 2.150214 6.342866 9.564085 1.080494 33 H 3.232649 2.146600 6.114372 12.199555 3.145692 34 H 3.202234 4.927496 1.966939 8.146771 4.305331 35 H 5.104494 6.116480 3.317561 10.935905 6.145196 36 H 6.901389 8.940235 3.346978 7.715126 8.209270 37 H 6.826979 9.047484 4.063647 5.635275 8.037908 38 H 7.997740 10.237931 5.828310 3.487438 9.038845 39 H 6.603371 8.626157 4.888789 3.493177 7.444678 40 H 5.139317 7.188678 2.523415 5.649302 6.209862 41 H 4.155190 4.372992 4.953637 10.722321 4.479339 42 H 7.073279 6.061235 8.293276 14.918996 7.018066 43 H 6.690713 6.008195 7.443075 14.676146 6.926330 44 H 3.255771 3.979196 4.044512 10.890345 4.123807 45 H 2.502196 4.191025 2.731033 9.126932 3.740115 46 H 5.628951 6.876465 3.004065 9.653218 6.615561 47 H 6.645647 7.868865 3.484519 10.566682 7.719458 48 H 6.080903 6.860948 4.186634 11.334629 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762292 2.551281 1.564316 0.000000 15 C 5.832534 3.921638 2.558874 1.535388 0.000000 16 C 5.436218 2.965920 2.521943 1.506184 2.487804 17 C 7.210455 4.769482 4.812002 3.916855 4.687005 18 C 6.649013 4.352013 4.261482 3.669977 4.361559 19 C 10.301128 8.900599 8.905046 8.914998 9.277662 20 C 7.345715 5.317527 5.269166 4.933198 5.495957 21 C 8.312701 6.334478 6.497551 6.138749 6.788600 22 C 9.181245 7.409095 7.562013 7.335803 7.902924 23 C 9.185240 7.609004 7.601135 7.532383 7.942868 24 C 8.317242 6.786418 6.583915 6.592426 6.877382 25 C 7.354821 5.599123 5.334699 5.232525 5.566726 26 C 3.216466 2.511381 1.526214 2.538026 3.006609 27 C 3.576543 3.563400 2.531940 3.630149 3.686231 28 C 4.216920 4.698325 3.806015 4.781101 4.692893 29 C 4.543108 5.059327 4.349490 5.134535 5.135798 30 C 4.259468 4.380694 3.848676 4.428379 4.669335 31 C 3.604033 3.107280 2.563102 3.124892 3.632416 32 H 3.128629 4.454070 5.201107 6.624739 7.603785 33 H 1.080631 2.860860 3.519087 4.817731 5.829458 34 H 4.300700 2.633961 1.925157 2.514950 3.107312 35 H 4.893978 2.756403 2.167181 1.092588 2.155763 36 H 8.136140 5.727751 5.871011 4.953767 5.687189 37 H 8.550359 6.477466 6.781761 6.302595 7.069205 38 H 10.009037 8.260515 8.517903 8.265964 8.884864 39 H 8.570486 7.253260 6.931578 7.069094 7.214380 40 H 6.821150 5.133816 4.631686 4.609489 4.785491 41 H 3.857957 3.799344 2.721948 3.871902 3.835830 42 H 5.366764 6.103513 5.432287 6.186890 6.105130 43 H 4.927933 5.063786 4.697642 5.102190 5.382961 44 H 2.751293 1.090912 2.188850 2.817116 4.234471 45 H 3.312672 1.090596 2.180958 2.755736 4.191776 46 H 5.994958 4.213035 2.775187 2.167290 1.091779 47 H 6.796048 4.718854 3.511429 2.173523 1.092624 48 H 5.799539 4.243884 2.822657 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615144 5.704507 0.000000 20 C 3.596086 2.537545 1.474781 4.229831 0.000000 21 C 4.716974 3.036163 2.503733 3.720638 1.399606 22 C 5.972830 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203862 4.268398 1.436123 2.793710 24 C 5.537282 4.937725 3.764166 2.455450 2.420118 25 C 4.154424 3.755276 2.486270 3.722422 1.399143 26 C 3.866664 6.242887 5.754612 10.281924 6.760438 27 C 4.885348 7.247015 6.567746 10.532130 7.383049 28 C 6.141401 8.539979 7.921681 11.870660 8.765021 29 C 6.585693 8.989285 8.557561 12.909183 9.551821 30 C 5.872033 8.206545 7.956219 12.714920 9.086099 31 C 4.524481 6.840038 6.597476 11.468005 7.751223 32 H 6.774319 7.957658 7.052848 8.817767 7.121569 33 H 5.701591 7.617250 7.188101 11.214167 8.035753 34 H 2.487025 4.230358 3.210630 7.090602 3.800893 35 H 2.119609 4.263431 4.327904 9.794813 5.699087 36 H 3.490989 1.079658 2.207287 6.609308 2.937699 37 H 4.822166 2.755153 2.728328 4.586171 2.159835 38 H 6.860845 5.079868 4.649977 2.672742 3.404138 39 H 6.179307 5.874426 4.633319 2.675161 3.403462 40 H 3.774506 4.019703 2.683994 4.596739 2.149219 41 H 4.908748 7.154324 6.300321 9.778807 6.929023 42 H 7.651472 10.057412 9.635884 13.929374 10.624355 43 H 6.513395 8.760468 8.651379 13.601937 9.856088 44 H 3.364953 5.100231 4.956955 9.801712 6.065837 45 H 2.568502 3.917421 3.500299 8.041153 4.420137 46 H 2.772274 4.813596 4.207727 8.592631 5.106698 47 H 2.698929 4.504258 4.415914 9.460090 5.607683 48 H 3.440136 5.718219 5.414471 10.252819 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013341 9.053796 9.017376 7.926552 6.721305 27 C 8.694438 9.601438 9.366917 8.164321 7.084950 28 C 10.077665 10.985424 10.729315 9.507194 8.451349 29 C 10.826238 11.833647 11.705046 10.538846 9.401724 30 C 10.295043 11.402330 11.435760 10.363482 9.137733 31 C 8.936951 10.068066 10.160360 9.137816 7.880385 32 H 7.866733 8.298199 8.033223 7.295566 6.810014 33 H 9.035098 9.989344 10.047218 9.157424 8.112816 34 H 5.114272 5.997741 5.838530 4.730261 3.554168 35 H 6.792630 8.061670 8.388933 7.537086 6.164093 36 H 2.942398 4.260642 5.270335 5.276471 4.277083 37 H 1.084686 2.134242 3.386448 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154724 1.084022 2.148196 40 H 3.393443 3.871320 3.392270 2.143892 1.083593 41 H 8.259334 9.051468 8.684882 7.429739 6.452035 42 H 11.904661 12.901156 12.745066 11.559504 10.443925 43 H 11.017392 12.176831 12.294166 11.268705 10.010346 44 H 7.000568 8.154989 8.480584 7.728942 6.503478 45 H 5.335899 6.428315 6.731698 6.032308 4.856097 46 H 6.466308 7.451896 7.321332 6.158948 4.928241 47 H 6.815224 7.969921 8.110020 7.133846 5.818989 48 H 7.846046 8.947728 8.940582 7.825820 6.543767 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721811 2.393474 1.384085 32 H 5.593561 5.534354 6.330481 7.105611 7.152850 33 H 3.019784 3.469975 3.845147 3.858329 3.447583 34 H 3.197825 3.606700 4.991607 5.875735 5.636248 35 H 2.754179 4.036326 4.995204 5.050249 4.094281 36 H 7.295973 8.321793 9.609462 10.027794 9.200214 37 H 8.305078 9.126366 10.494379 11.127893 10.472529 38 H 10.023838 10.615973 12.000501 12.818272 12.341286 39 H 8.158835 8.213212 9.504280 10.629235 10.594858 40 H 5.918590 6.168099 7.513227 8.512958 8.339935 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975962 4.909030 4.966080 4.040704 45 H 3.460738 4.470273 5.690246 6.117330 5.424889 46 H 3.333216 3.681698 4.778956 5.486066 5.257817 47 H 4.013778 4.746856 5.674719 6.000386 5.437283 48 H 2.671093 3.207121 3.963389 4.282211 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445912 0.000000 33 H 2.996486 4.159735 0.000000 34 H 4.437077 4.940140 4.869728 0.000000 35 H 2.818411 7.125874 4.747584 3.513630 0.000000 36 H 7.836493 8.765771 8.550634 5.269033 5.208828 37 H 9.093242 8.317964 9.210074 5.642281 6.802842 38 H 10.992918 9.038564 10.823492 7.017101 8.929197 39 H 9.444458 7.353216 9.433105 5.014679 8.076473 40 H 7.139831 6.469256 7.535015 2.781735 5.624270 41 H 3.366510 5.177396 4.032955 3.162782 4.519466 42 H 3.386875 7.870650 4.620474 6.928484 6.058367 43 H 2.134827 7.948880 3.989408 6.558163 4.566266 44 H 2.807694 5.157418 2.724682 3.622857 2.577270 45 H 4.108366 4.585924 3.808685 2.526587 3.065618 46 H 4.264089 7.361909 6.146346 2.675817 3.060784 47 H 4.441082 8.569700 6.762607 3.924966 2.517530 48 H 3.087272 7.838008 5.632251 3.766531 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338923 0.000000 38 H 4.728218 2.460336 0.000000 39 H 6.286961 4.955022 4.298851 0.000000 40 H 4.741858 4.295193 4.955271 2.475046 0.000000 41 H 8.230035 8.803068 10.088277 7.376090 5.490746 42 H 11.091920 12.211045 13.890091 11.609649 9.535633 43 H 9.704481 11.110622 13.083691 11.552922 9.254522 44 H 5.990876 6.998230 8.950590 8.256169 6.085157 45 H 4.823640 5.433677 7.239513 6.611002 4.565600 46 H 5.825024 6.905024 8.480406 6.379167 4.037530 47 H 5.396762 7.009146 8.906351 7.543285 5.144468 48 H 6.716260 8.127398 9.939379 8.087555 5.699672 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962428 4.521265 0.000000 45 H 4.539023 7.172133 6.078914 1.773605 0.000000 46 H 3.520146 6.447659 6.092941 4.761682 4.400298 47 H 4.914611 6.921823 6.018960 4.921170 4.846925 48 H 3.562725 5.185054 4.589833 4.430097 4.751008 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329300 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988081408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563581889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000004 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2379 1383. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3102 758. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 -0.000000068 0.000000205 0.000000064 2 9 0.000000235 0.000000828 0.000000614 3 9 -0.000000268 0.000000761 0.000000062 4 8 -0.000000234 0.000000119 0.000000006 5 7 0.000000134 -0.000000657 0.000000851 6 7 0.000000482 -0.000000424 0.000000195 7 7 0.000000605 -0.000000234 0.000000862 8 7 0.000000250 -0.000000237 -0.000000007 9 7 -0.000000325 -0.000001822 -0.000001094 10 6 0.000000439 -0.000000079 0.000000570 11 6 0.000000494 0.000000493 0.000000550 12 6 0.000000116 0.000000197 0.000000386 13 6 0.000000018 0.000000433 -0.000000013 14 6 -0.000000052 0.000000580 -0.000000070 15 6 -0.000000248 0.000000675 -0.000000193 16 6 -0.000000174 0.000000355 -0.000000113 17 6 0.000000003 -0.000000354 -0.000000086 18 6 -0.000000100 -0.000000288 -0.000000412 19 6 0.000000161 -0.000001722 -0.000000885 20 6 -0.000000151 -0.000000565 -0.000000602 21 6 -0.000000030 -0.000000972 -0.000000411 22 6 -0.000000024 -0.000001308 -0.000000590 23 6 -0.000000231 -0.000001164 -0.000000941 24 6 -0.000000090 -0.000001098 -0.000000567 25 6 -0.000000347 -0.000000637 -0.000000612 26 6 -0.000000157 0.000000644 0.000000129 27 6 -0.000000262 0.000000692 0.000000257 28 6 0.000000032 0.000001113 0.000000056 29 6 -0.000000020 0.000001040 0.000000480 30 6 0.000000029 0.000001169 0.000000738 31 6 0.000000072 0.000000890 0.000000536 32 1 0.000000392 -0.000000599 0.000000499 33 1 0.000000346 0.000000307 0.000000735 34 1 -0.000000065 -0.000000134 0.000000052 35 1 0.000000059 0.000000629 0.000000203 36 1 -0.000000003 -0.000000364 -0.000000188 37 1 -0.000000001 -0.000000942 -0.000000310 38 1 0.000000025 -0.000001516 -0.000000589 39 1 -0.000000284 -0.000000976 -0.000000876 40 1 -0.000000244 -0.000000438 -0.000000674 41 1 -0.000000117 0.000000415 -0.000000065 42 1 -0.000000023 0.000001321 0.000000486 43 1 0.000000121 0.000001319 0.000000753 44 1 0.000000322 0.000000231 0.000000556 45 1 0.000000302 -0.000000073 0.000000381 46 1 -0.000000393 0.000000471 -0.000000394 47 1 -0.000000415 0.000000766 -0.000000254 48 1 -0.000000311 0.000000948 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001822 RMS 0.000000574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000454 RMS 0.000000117 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 DE= -2.21D-10 DEPred=-2.89D-10 R= 7.67D-01 Trust test= 7.67D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00000 0.00001 0.00127 0.00376 0.00433 Eigenvalues --- 0.00633 0.00750 0.00819 0.01139 0.01346 Eigenvalues --- 0.01514 0.01684 0.01706 0.01741 0.01822 Eigenvalues --- 0.01874 0.01952 0.01998 0.02024 0.02102 Eigenvalues --- 0.02127 0.02163 0.02194 0.02227 0.02346 Eigenvalues --- 0.02469 0.02500 0.02577 0.02817 0.03067 Eigenvalues --- 0.03221 0.03313 0.03648 0.03768 0.04257 Eigenvalues --- 0.04584 0.04767 0.04930 0.05155 0.05279 Eigenvalues --- 0.05365 0.05501 0.05904 0.06194 0.06585 Eigenvalues --- 0.07344 0.07522 0.08261 0.08344 0.09720 Eigenvalues --- 0.10670 0.11501 0.12130 0.13287 0.13418 Eigenvalues --- 0.14083 0.14153 0.14498 0.14846 0.15130 Eigenvalues --- 0.15374 0.15544 0.15663 0.15870 0.16043 Eigenvalues --- 0.16646 0.17245 0.17701 0.18438 0.18958 Eigenvalues --- 0.19408 0.19729 0.20559 0.21166 0.21695 Eigenvalues --- 0.21755 0.22048 0.22223 0.23099 0.23360 Eigenvalues --- 0.23790 0.23975 0.24617 0.25712 0.26536 Eigenvalues --- 0.26978 0.27420 0.28232 0.29410 0.30324 Eigenvalues --- 0.30637 0.31138 0.31555 0.32114 0.32526 Eigenvalues --- 0.33258 0.33514 0.33880 0.34073 0.34679 Eigenvalues --- 0.34739 0.35075 0.35230 0.35330 0.35582 Eigenvalues --- 0.35607 0.35775 0.35935 0.36119 0.36377 Eigenvalues --- 0.36969 0.37168 0.37327 0.38303 0.39067 Eigenvalues --- 0.40217 0.41572 0.42246 0.42609 0.44321 Eigenvalues --- 0.45023 0.45484 0.46016 0.46480 0.46919 Eigenvalues --- 0.47271 0.47681 0.48499 0.49479 0.50373 Eigenvalues --- 0.51780 0.52057 0.53950 0.54594 0.57866 Eigenvalues --- 0.59326 0.65580 1.25825 Eigenvalue 1 is 1.10D-12 Eigenvector: D76 D74 D75 D13 D73 1 0.28498 0.25639 0.25049 0.22611 0.22189 D16 D11 D52 D19 D15 1 0.21778 0.17455 0.16767 0.16276 0.16211 Eigenvalue 2 is 9.15D-06 Eigenvector: D76 D75 D74 D73 D52 1 -0.34743 -0.33902 -0.23270 -0.22429 0.18446 D33 D50 D106 D48 D19 1 -0.17086 0.16647 0.15394 0.15067 0.14653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 241 240 239 238 237 RFO step: Lambda=-1.32149639D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.05551 0.03381 0.04413 0.20814 0.65841 Iteration 1 RMS(Cart)= 0.00001197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.211135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988508 7.925175 6.666754 2 9 0 -2.032081 10.800175 2.837384 3 9 0 2.387627 9.510112 -0.021470 4 8 0 1.075913 8.398685 4.442605 5 7 0 1.120337 11.153816 5.092950 6 7 0 2.125799 10.890932 5.957505 7 7 0 2.739741 12.499691 4.489648 8 7 0 -0.505165 7.357802 6.483472 9 7 0 3.779331 4.284811 11.994626 10 6 0 3.068381 11.722551 5.555555 11 6 0 1.508216 12.107770 4.225956 12 6 0 -0.107247 10.392676 5.135212 13 6 0 -0.066055 9.168018 4.179965 14 6 0 -1.360498 8.308935 4.362933 15 6 0 -1.357686 7.090946 3.428100 16 6 0 -1.491118 7.853088 5.792525 17 6 0 -2.205369 7.240715 8.035377 18 6 0 -0.886395 7.012509 7.763410 19 6 0 2.993021 4.750028 11.280899 20 6 0 0.113065 6.438017 8.683202 21 6 0 -0.104057 6.415718 10.065685 22 6 0 0.834607 5.860836 10.920552 23 6 0 2.016610 5.324474 10.398240 24 6 0 2.249167 5.351272 9.019392 25 6 0 1.301635 5.904960 8.172560 26 6 0 0.048616 9.657472 2.738919 27 6 0 1.174547 9.344545 1.979860 28 6 0 1.292220 9.826352 0.686052 29 6 0 0.322372 10.622761 0.099413 30 6 0 -0.806471 10.941936 0.845703 31 6 0 -0.921979 10.458234 2.137362 32 1 0 4.026192 11.775197 6.052841 33 1 0 0.868660 12.478517 3.437745 34 1 0 0.945596 7.984811 5.312577 35 1 0 -2.220455 8.939517 4.125046 36 1 0 -2.753222 7.027932 8.941050 37 1 0 -1.004671 6.851714 10.484427 38 1 0 0.662247 5.848792 11.990674 39 1 0 3.167299 4.937696 8.618029 40 1 0 1.476157 5.923293 7.103271 41 1 0 1.956071 8.733239 2.410508 42 1 0 0.450899 10.982975 -0.913994 43 1 0 -1.596981 11.561118 0.438685 44 1 0 -0.943542 11.046098 4.882743 45 1 0 -0.223639 10.055652 6.165876 46 1 0 -0.469857 6.482157 3.610079 47 1 0 -2.246598 6.478275 3.596310 48 1 0 -1.352100 7.411011 2.383745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657314 4.243055 4.783705 0.000000 5 N 5.457434 3.892349 5.519518 2.831196 0.000000 6 N 5.954401 5.199169 6.141935 3.099755 1.351858 7 N 7.647144 5.328097 5.423261 4.425922 2.190393 8 N 2.553918 5.241695 7.437403 2.783592 4.357240 9 N 9.351048 12.652176 13.176767 9.014735 10.093890 10 C 7.234689 5.852687 6.038338 4.031956 2.081427 11 C 6.608488 4.021398 5.055870 3.740472 1.346163 12 C 4.090946 3.025071 5.796093 2.419830 1.445020 13 C 4.033548 2.886472 4.877463 1.401764 2.486858 14 C 2.846977 2.997433 5.891882 2.439365 3.844583 15 C 3.720806 3.816036 5.637311 2.943094 5.041749 16 C 1.735411 4.208423 7.182822 2.951205 4.266604 17 C 1.718988 6.302295 9.547700 5.001572 5.918663 18 C 2.540569 6.318603 8.806907 4.098766 5.320597 19 C 8.194545 11.539015 12.278781 7.984376 9.099789 20 C 3.987162 7.602872 9.506983 4.770111 6.011928 21 C 4.706511 8.671163 10.841331 6.078118 6.976877 22 C 6.080502 9.897099 11.638597 6.961516 7.877705 23 C 6.763050 10.175547 11.235105 6.767960 7.932884 24 C 6.292306 9.286380 9.952503 5.622298 7.096529 25 C 4.975343 7.971254 9.017685 4.492458 6.088297 26 C 5.258599 2.375872 3.621110 2.354237 2.988158 27 C 6.427489 3.624455 2.346124 2.639980 3.601073 28 C 7.596572 4.077688 1.341832 4.024514 4.605697 29 C 7.833828 3.615441 2.349017 4.937373 5.084700 30 C 6.909904 2.342864 3.606157 4.790532 4.668681 31 C 5.585904 1.356202 4.063617 3.680688 3.659288 32 H 8.025309 6.927662 6.686760 4.764225 3.122739 33 H 6.785070 3.404639 4.804671 4.206867 2.134918 34 H 4.161073 4.787422 5.732194 0.972175 3.181409 35 H 2.842371 2.270596 6.225239 3.355501 4.123209 36 H 2.456181 7.211421 10.626209 6.064425 6.843629 37 H 4.434247 8.667362 11.355555 6.574615 7.217462 38 H 6.781113 10.749805 12.675717 7.977871 8.713881 39 H 7.115227 9.737457 9.805907 5.812616 7.433464 40 H 4.912363 7.368141 8.028573 3.656077 5.614835 41 H 6.573999 4.512185 2.589265 2.239648 3.708523 42 H 8.868337 4.502382 2.591686 5.980163 6.046545 43 H 7.344745 2.553841 4.505049 5.759924 5.404803 44 H 4.135788 2.329998 6.124317 3.358678 2.077351 45 H 3.526232 3.860523 6.737921 2.721037 2.040443 46 H 4.215349 4.656489 5.524661 2.599150 5.152865 47 H 3.474418 4.393268 6.614863 3.929793 5.952887 48 H 4.613715 3.486344 4.916996 3.333114 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436398 6.398732 0.000000 9 N 9.100650 11.175406 7.627122 0.000000 10 C 1.319702 1.359452 5.716843 9.863420 0.000000 11 C 2.204623 1.319011 5.631365 11.256504 2.085747 12 C 2.431239 3.600223 3.344638 9.973117 3.468410 13 C 3.306404 4.366743 2.962405 9.985070 4.271133 14 C 4.622082 5.864338 2.476476 10.042617 5.717525 15 C 5.742164 6.868064 3.183285 10.375389 6.750399 16 C 4.726289 6.417832 1.301852 8.886860 5.984808 17 C 6.033296 8.042583 2.304954 7.760777 7.351790 18 C 5.232282 7.346805 1.379422 6.863856 6.534475 19 C 8.173206 10.307401 6.484836 1.159361 9.022267 20 C 5.595442 7.824910 2.463133 5.389186 6.814863 21 C 6.471240 8.728923 3.725675 4.831385 7.652980 22 C 7.183375 9.437185 4.870685 3.508402 8.254250 23 C 7.121623 9.322989 5.081258 2.595483 8.092788 24 C 6.330735 8.476977 4.247752 3.511518 7.298114 25 C 5.517756 7.689113 2.868500 4.834465 6.619250 26 C 4.024352 4.287821 4.429089 11.333659 4.617030 27 C 4.372397 4.324791 5.201067 11.518739 4.693305 28 C 5.442095 4.869230 6.552435 12.836598 5.519273 29 C 6.135268 5.351701 7.218101 13.914606 6.206415 30 C 5.893329 5.317946 6.687394 13.771179 6.148702 31 C 4.906086 4.807181 5.354913 12.545084 5.404213 32 H 2.098215 2.150214 6.342872 9.564081 1.080494 33 H 3.232649 2.146600 6.114375 12.199551 3.145692 34 H 3.202242 4.927505 1.966938 8.146769 4.305340 35 H 5.104493 6.116479 3.317562 10.935904 6.145195 36 H 6.901389 8.940233 3.346978 7.715134 8.209268 37 H 6.827016 9.047520 4.063652 5.635279 8.037946 38 H 7.997768 10.237960 5.828313 3.487444 9.038876 39 H 6.603342 8.626129 4.888786 3.493172 7.444648 40 H 5.139285 7.188649 2.523411 5.649300 6.209830 41 H 4.155194 4.373000 4.953640 10.722318 4.479346 42 H 7.073278 6.061235 8.293277 14.918992 7.018066 43 H 6.690711 6.008193 7.443076 14.676142 6.926328 44 H 3.255771 3.979199 4.044507 10.890336 4.123808 45 H 2.502193 4.191024 2.731030 9.126922 3.740112 46 H 5.628955 6.876473 3.004061 9.653214 6.615567 47 H 6.645649 7.868868 3.484517 10.566684 7.719461 48 H 6.080904 6.860951 4.186632 11.334625 6.941931 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553700 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832536 3.921638 2.558874 1.535388 0.000000 16 C 5.436217 2.965917 2.521942 1.506184 2.487804 17 C 7.210453 4.769479 4.812002 3.916854 4.687004 18 C 6.649016 4.352013 4.261485 3.669977 4.361557 19 C 10.301127 8.900595 8.905045 8.914998 9.277661 20 C 7.345719 5.317527 5.269168 4.933198 5.495955 21 C 8.312719 6.334490 6.497560 6.138753 6.788597 22 C 9.181260 7.409104 7.562020 7.335805 7.902921 23 C 9.185241 7.609002 7.601136 7.532383 7.942868 24 C 8.317229 6.786405 6.583909 6.592424 6.877383 25 C 7.354808 5.599109 5.334691 5.232523 5.566727 26 C 3.216468 2.511382 1.526214 2.538026 3.006611 27 C 3.576547 3.563401 2.531940 3.630149 3.686233 28 C 4.216923 4.698325 3.806014 4.781101 4.692896 29 C 4.543108 5.059327 4.349490 5.134535 5.135802 30 C 4.259466 4.380695 3.848676 4.428380 4.669340 31 C 3.604031 3.107281 2.563102 3.124893 3.632419 32 H 3.128629 4.454069 5.201109 6.624741 7.603789 33 H 1.080631 2.860861 3.519090 4.817732 5.829462 34 H 4.300706 2.633961 1.925155 2.514945 3.107307 35 H 4.893975 2.756402 2.167180 1.092588 2.155764 36 H 8.136136 5.727747 5.871010 4.953766 5.687188 37 H 8.550390 6.477489 6.781777 6.302602 7.069201 38 H 10.009061 8.260530 8.517914 8.265968 8.884861 39 H 8.570461 7.253238 6.931566 7.069090 7.214384 40 H 6.821123 5.133790 4.631670 4.609485 4.785495 41 H 3.857964 3.799346 2.721949 3.871903 3.835831 42 H 5.366765 6.103514 5.432286 6.186890 6.105133 43 H 4.927931 5.063787 4.697642 5.102190 5.382963 44 H 2.751296 1.090913 2.188851 2.817112 4.234469 45 H 3.312672 1.090596 2.180957 2.755735 4.191773 46 H 5.994964 4.213036 2.775189 2.167290 1.091779 47 H 6.796050 4.718853 3.511430 2.173522 1.092624 48 H 5.799542 4.243884 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615149 5.704508 0.000000 20 C 3.596088 2.537546 1.474782 4.229832 0.000000 21 C 4.716976 3.036162 2.503734 3.720639 1.399606 22 C 5.972832 4.412455 3.775678 2.454077 2.420639 23 C 6.317488 5.203865 4.268400 1.436124 2.793710 24 C 5.537282 4.937730 3.764167 2.455448 2.420118 25 C 4.154424 3.755281 2.486271 3.722422 1.399143 26 C 3.866664 6.242887 5.754614 10.281923 6.760440 27 C 4.885348 7.247015 6.567749 10.532130 7.383051 28 C 6.141401 8.539978 7.921683 11.870660 8.765023 29 C 6.585693 8.989285 8.557563 12.909182 9.551823 30 C 5.872033 8.206544 7.956221 12.714919 9.086101 31 C 4.524480 6.840037 6.597477 11.468004 7.751225 32 H 6.774320 7.957659 7.052855 8.817768 7.121577 33 H 5.701591 7.617247 7.188104 11.214166 8.035757 34 H 2.487022 4.230355 3.210630 7.090602 3.800894 35 H 2.119610 4.263431 4.327905 9.794814 5.699088 36 H 3.490988 1.079658 2.207287 6.609315 2.937701 37 H 4.822170 2.755148 2.728329 4.586174 2.159835 38 H 6.860848 5.079867 4.649978 2.672746 3.404138 39 H 6.179306 5.874431 4.633320 2.675158 3.403462 40 H 3.774505 4.019709 2.683995 4.596738 2.149219 41 H 4.908749 7.154325 6.300324 9.778807 6.929026 42 H 7.651472 10.057411 9.635885 13.929372 10.624356 43 H 6.513393 8.760465 8.651380 13.601936 9.856089 44 H 3.364945 5.100221 4.956949 9.801705 6.065832 45 H 2.568498 3.917418 3.500297 8.041144 4.420134 46 H 2.772273 4.813593 4.207723 8.592628 5.106694 47 H 2.698930 4.504257 4.415912 9.460093 5.607683 48 H 3.440136 5.718218 5.414469 10.252816 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386186 0.000000 26 C 8.013350 9.053803 9.017376 7.926546 6.721299 27 C 8.694447 9.601446 9.366919 8.164315 7.084944 28 C 10.077674 10.985432 10.729317 9.507189 8.451343 29 C 10.826247 11.833654 11.705047 10.538841 9.401718 30 C 10.295052 11.402337 11.435761 10.363476 9.137728 31 C 8.936959 10.068073 10.160360 9.137810 7.880379 32 H 7.866759 8.298222 8.033228 7.295551 6.810000 33 H 9.035115 9.989358 10.047220 9.157413 8.112804 34 H 5.114280 5.997748 5.838531 4.730255 3.554160 35 H 6.792635 8.061674 8.388934 7.537085 6.164091 36 H 2.942395 4.260641 5.270339 5.276478 4.277091 37 H 1.084686 2.134242 3.386448 3.871061 3.400017 38 H 2.148071 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871320 3.392270 2.143892 1.083593 41 H 8.259344 9.051477 8.684884 7.429734 6.452030 42 H 11.904669 12.901163 12.745067 11.559498 10.443919 43 H 11.017399 12.176837 12.294166 11.268699 10.010340 44 H 7.000574 8.154992 8.480578 7.728926 6.503462 45 H 5.335909 6.428321 6.731692 6.032290 4.856077 46 H 6.466302 7.451891 7.321330 6.158949 4.928242 47 H 6.815219 7.969917 8.110022 7.133853 5.818996 48 H 7.846044 8.947726 8.940580 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385286 0.000000 30 C 2.442394 2.786109 2.382125 1.390363 0.000000 31 C 1.394685 2.379187 2.721810 2.393473 1.384085 32 H 5.593563 5.534358 6.330484 7.105610 7.152848 33 H 3.019789 3.469982 3.845152 3.858331 3.447582 34 H 3.197824 3.606701 4.991608 5.875735 5.636247 35 H 2.754177 4.036324 4.995202 5.050248 4.094279 36 H 7.295972 8.321793 9.609461 10.027792 9.200212 37 H 8.305093 9.126382 10.494395 11.127908 10.472544 38 H 10.023849 10.615985 12.000513 12.818283 12.341297 39 H 8.158823 8.213200 9.504269 10.629223 10.594847 40 H 5.918575 6.168085 7.513215 8.512945 8.339923 41 H 2.144865 1.081634 2.146938 3.403002 3.867634 42 H 3.906733 3.403309 2.146100 1.083174 2.163145 43 H 3.409242 3.869081 3.379066 2.163223 1.083493 44 H 2.740190 3.975967 4.909035 4.966085 4.040709 45 H 3.460738 4.470272 5.690244 6.117329 5.424890 46 H 3.333221 3.681704 4.778963 5.486074 5.257824 47 H 4.013779 4.746857 5.674721 6.000388 5.437286 48 H 2.671094 3.207121 3.963390 4.282215 3.889822 31 32 33 34 35 31 C 0.000000 32 H 6.445911 0.000000 33 H 2.996486 4.159735 0.000000 34 H 4.437076 4.940151 4.869734 0.000000 35 H 2.818409 7.125874 4.747582 3.513626 0.000000 36 H 7.836491 8.765771 8.550630 5.269031 5.208828 37 H 9.093257 8.318006 9.210103 5.642294 6.802850 38 H 10.992929 9.038599 10.823514 7.017111 8.929202 39 H 9.444447 7.353183 9.433083 5.014667 8.076469 40 H 7.139818 6.469224 7.534991 2.781715 5.624266 41 H 3.366510 5.177403 4.032963 3.162785 4.519465 42 H 3.386874 7.870649 4.620476 6.928484 6.058364 43 H 2.134826 7.948878 3.989407 6.558162 4.566264 44 H 2.807698 5.157419 2.724687 3.622855 2.577266 45 H 4.108367 4.585922 3.808687 2.526581 3.065619 46 H 4.264094 7.361916 6.146354 2.675813 3.060785 47 H 4.441083 8.569704 6.762609 3.924962 2.517530 48 H 3.087276 7.838010 5.632256 3.766524 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338910 0.000000 38 H 4.728214 2.460335 0.000000 39 H 6.286970 4.955021 4.298851 0.000000 40 H 4.741868 4.295194 4.955271 2.475046 0.000000 41 H 8.230036 8.803084 10.088290 7.376078 5.490732 42 H 11.091918 12.211060 13.890103 11.609637 9.535621 43 H 9.704477 11.110636 13.083701 11.552910 9.254510 44 H 5.990865 6.998246 8.950599 8.256146 6.085131 45 H 4.823637 5.433701 7.239526 6.610975 4.565568 46 H 5.825021 6.905016 8.480399 6.379170 4.037535 47 H 5.396761 7.009137 8.906345 7.543297 5.144482 48 H 6.716259 8.127396 9.939376 8.087554 5.699672 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457468 5.962433 4.521270 0.000000 45 H 4.539021 7.172133 6.078916 1.773605 0.000000 46 H 3.520151 6.447666 6.092946 4.761682 4.400295 47 H 4.914613 6.921824 6.018961 4.921166 4.846923 48 H 3.562723 5.185057 4.589838 4.430098 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986753117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562253663 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000018 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2376 2266. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3660 3658. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000263 0.000000119 0.000000154 2 9 0.000000545 0.000000553 0.000000393 3 9 -0.000000014 0.000000827 -0.000000008 4 8 -0.000000116 -0.000000258 0.000000946 5 7 -0.000000631 -0.000000823 0.000000351 6 7 0.000000715 -0.000000295 0.000000555 7 7 0.000000117 -0.000000507 0.000000852 8 7 0.000000122 -0.000000370 0.000000058 9 7 0.000000046 -0.000002126 -0.000000834 10 6 0.000001002 -0.000000096 0.000000500 11 6 0.000000854 0.000000825 0.000000498 12 6 -0.000000102 -0.000000065 0.000000751 13 6 0.000000021 0.000000521 -0.000000064 14 6 -0.000000206 0.000000864 -0.000000104 15 6 -0.000000134 0.000000592 -0.000000256 16 6 0.000000064 0.000000101 -0.000000093 17 6 0.000000048 -0.000000495 0.000000048 18 6 0.000000252 0.000000189 -0.000000640 19 6 -0.000000901 -0.000001065 -0.000001324 20 6 -0.000000242 -0.000000566 -0.000000676 21 6 -0.000000151 -0.000000903 -0.000000804 22 6 0.000000397 -0.000001432 -0.000000143 23 6 0.000000206 -0.000001439 -0.000000891 24 6 -0.000000155 -0.000001145 -0.000000709 25 6 -0.000000585 -0.000000576 -0.000000526 26 6 -0.000000368 0.000001012 -0.000000025 27 6 -0.000000320 0.000000648 0.000000490 28 6 0.000000534 0.000000639 0.000000163 29 6 -0.000000572 0.000001269 0.000000210 30 6 -0.000000264 0.000001075 0.000000980 31 6 -0.000000144 0.000001023 0.000000838 32 1 0.000000343 -0.000000667 0.000000506 33 1 0.000000328 0.000000160 0.000000772 34 1 0.000000283 0.000000101 -0.000000607 35 1 -0.000000054 0.000000522 0.000000244 36 1 -0.000000054 -0.000000364 -0.000000123 37 1 0.000000130 -0.000000746 -0.000000245 38 1 0.000000111 -0.000001394 -0.000000696 39 1 -0.000000423 -0.000001128 -0.000000869 40 1 -0.000000317 -0.000000562 -0.000000623 41 1 -0.000000146 0.000000445 -0.000000084 42 1 0.000000103 0.000001490 0.000000296 43 1 0.000000253 0.000001366 0.000000745 44 1 0.000000598 0.000000279 0.000000492 45 1 0.000000272 0.000000105 0.000000208 46 1 -0.000000464 0.000000545 -0.000000402 47 1 -0.000000374 0.000000788 -0.000000272 48 1 -0.000000345 0.000000965 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002126 RMS 0.000000625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000181 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 DE= -3.23D-11 DEPred=-2.21D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00000 0.00026 0.00183 0.00252 0.00529 Eigenvalues --- 0.00712 0.00731 0.00957 0.01251 0.01424 Eigenvalues --- 0.01494 0.01700 0.01764 0.01803 0.01873 Eigenvalues --- 0.01912 0.02013 0.02048 0.02080 0.02100 Eigenvalues --- 0.02140 0.02191 0.02212 0.02260 0.02385 Eigenvalues --- 0.02472 0.02533 0.02567 0.02660 0.03086 Eigenvalues --- 0.03251 0.03441 0.03682 0.03823 0.04477 Eigenvalues --- 0.04760 0.04908 0.05148 0.05272 0.05423 Eigenvalues --- 0.05502 0.05616 0.06077 0.06491 0.06852 Eigenvalues --- 0.07308 0.07512 0.08166 0.08792 0.09383 Eigenvalues --- 0.10228 0.11784 0.12051 0.12632 0.13401 Eigenvalues --- 0.13967 0.14303 0.14622 0.14816 0.14962 Eigenvalues --- 0.15176 0.15340 0.15394 0.15729 0.15822 Eigenvalues --- 0.16146 0.16394 0.17144 0.17696 0.18397 Eigenvalues --- 0.19305 0.19823 0.20189 0.20734 0.21256 Eigenvalues --- 0.21710 0.22233 0.22421 0.22721 0.23271 Eigenvalues --- 0.23673 0.24243 0.24468 0.25915 0.26517 Eigenvalues --- 0.27176 0.27289 0.28071 0.28728 0.29891 Eigenvalues --- 0.30639 0.30953 0.31272 0.32385 0.33110 Eigenvalues --- 0.33328 0.33760 0.33940 0.34297 0.34690 Eigenvalues --- 0.34733 0.34939 0.35113 0.35420 0.35561 Eigenvalues --- 0.35691 0.35762 0.35836 0.36161 0.36487 Eigenvalues --- 0.36921 0.37238 0.37941 0.39058 0.39692 Eigenvalues --- 0.39997 0.40525 0.41741 0.42173 0.42640 Eigenvalues --- 0.43805 0.45012 0.45475 0.46281 0.46379 Eigenvalues --- 0.47408 0.47654 0.48221 0.48853 0.49715 Eigenvalues --- 0.51559 0.52741 0.53729 0.54326 0.57687 Eigenvalues --- 0.58917 0.63083 1.23366 Eigenvalue 1 is 4.02D-12 Eigenvector: D16 D74 D15 D109 D114 1 -0.23330 -0.21858 -0.18302 0.17134 -0.17080 D113 D13 D19 D66 D73 1 -0.17073 -0.17031 -0.16712 0.15644 -0.14909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 242 241 240 239 238 RFO step: Lambda=-2.01936133D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.21763 0.01465 0.05142 0.35481 0.36148 Iteration 1 RMS(Cart)= 0.00006968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 -0.00001 -0.00001 3.27944 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 -0.00001 -0.00001 2.53568 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64894 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54388 0.00000 0.00000 0.00001 0.00001 2.54389 R9 2.73069 0.00000 0.00000 -0.00002 -0.00002 2.73068 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00001 0.00001 2.46016 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00001 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00002 0.00002 2.93609 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 -0.00001 -0.00001 2.06417 R29 2.58121 0.00000 0.00000 -0.00001 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04025 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 0.00001 0.00000 2.64488 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64292 R40 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63558 R45 2.61843 0.00000 0.00000 0.00001 0.00001 2.61844 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61780 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 -0.00001 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86723 0.00000 0.00000 -0.00001 -0.00001 1.86722 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 0.00000 0.00000 -0.00001 2.26124 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95885 0.00000 0.00000 -0.00001 -0.00001 1.95884 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14993 0.00000 0.00000 0.00001 0.00001 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 -0.00001 -0.00001 2.14403 A14 2.20988 0.00000 0.00000 0.00001 0.00001 2.20989 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00002 0.00002 1.90604 A17 1.85571 0.00000 0.00000 -0.00002 -0.00001 1.85570 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 -0.00001 -0.00001 1.91801 A20 1.89863 0.00000 0.00000 0.00001 0.00001 1.89864 A21 1.91665 0.00000 0.00000 -0.00002 -0.00002 1.91664 A22 1.92922 0.00000 0.00000 0.00001 0.00001 1.92923 A23 1.86681 0.00000 0.00000 0.00001 0.00001 1.86682 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91666 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00001 0.00001 1.94220 A28 1.92728 0.00000 0.00000 0.00002 0.00002 1.92730 A29 1.88481 0.00000 0.00000 -0.00002 -0.00002 1.88479 A30 1.91556 0.00000 0.00000 0.00001 0.00001 1.91556 A31 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90361 A32 1.88922 0.00000 0.00000 0.00000 -0.00001 1.88922 A33 1.92021 0.00000 0.00000 0.00001 0.00001 1.92022 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 -0.00001 -0.00002 1.92802 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00001 1.89505 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 -0.00001 -0.00001 2.14170 A41 2.15702 0.00000 0.00000 0.00001 0.00001 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92614 A43 2.11201 0.00000 0.00000 -0.00001 -0.00001 2.11200 A44 2.24476 0.00000 0.00000 0.00001 0.00001 2.24477 A45 1.99303 0.00000 0.00000 0.00001 0.00001 1.99304 A46 2.08164 0.00000 0.00000 -0.00001 -0.00001 2.08164 A47 2.20845 0.00000 0.00000 0.00000 -0.00001 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 -0.00001 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 -0.00001 -0.00001 2.09869 A53 2.07748 0.00000 0.00000 0.00001 0.00001 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00001 0.00001 2.10114 A56 2.09278 0.00000 0.00000 -0.00001 -0.00001 2.09277 A57 2.09240 0.00000 0.00000 0.00001 0.00001 2.09241 A58 2.09503 0.00000 0.00000 -0.00001 -0.00001 2.09503 A59 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09574 A60 2.09011 0.00000 0.00000 0.00001 0.00001 2.09011 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 -0.00001 -0.00001 2.08348 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00001 0.00001 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 -0.00001 -0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A74 2.13634 0.00000 0.00000 -0.00001 -0.00001 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06360 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 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0.00000 0.00000 -0.00002 -0.00003 -0.03570 D49 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14106 D50 2.03797 0.00000 0.00000 -0.00004 -0.00004 2.03793 D51 -1.06741 0.00000 0.00000 -0.00002 -0.00002 -1.06742 D52 -2.13561 0.00000 0.00000 -0.00005 -0.00005 -2.13566 D53 1.04219 0.00000 0.00000 -0.00002 -0.00003 1.04217 D54 1.00219 0.00000 0.00000 0.00002 0.00002 1.00222 D55 3.10025 0.00000 0.00000 0.00003 0.00003 3.10028 D56 -1.08982 0.00000 0.00000 0.00002 0.00002 -1.08980 D57 -1.13642 0.00000 0.00000 -0.00002 -0.00001 -1.13643 D58 0.96163 0.00000 0.00000 -0.00001 -0.00001 0.96163 D59 3.05475 0.00000 0.00000 -0.00002 -0.00002 3.05474 D60 3.07976 0.00000 0.00000 -0.00001 0.00000 3.07976 D61 -1.10537 0.00000 0.00000 0.00000 0.00000 -1.10537 D62 0.98775 0.00000 0.00000 -0.00001 -0.00001 0.98774 D63 2.36330 0.00000 0.00001 0.00004 0.00005 2.36335 D64 -0.79130 0.00000 0.00001 0.00005 0.00006 -0.79124 D65 -1.77245 0.00000 0.00000 0.00007 0.00008 -1.77237 D66 1.35613 0.00000 0.00000 0.00008 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D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13869 0.00000 0.00000 -0.00001 -0.00001 3.13868 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 -0.00001 0.00000 0.01747 D89 3.14010 0.00000 0.00001 -0.00002 -0.00001 3.14009 D90 0.00201 0.00000 0.00000 -0.00002 -0.00002 0.00199 D91 0.00865 0.00000 0.00001 -0.00001 -0.00001 0.00864 D92 -3.12944 0.00000 0.00000 -0.00001 -0.00001 -3.12946 D93 3.13954 0.00000 0.00000 0.00003 0.00002 3.13956 D94 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D95 -0.00556 0.00000 0.00000 0.00003 0.00003 -0.00553 D96 3.13828 0.00000 0.00000 0.00001 0.00001 3.13829 D97 -0.00015 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D98 -3.13653 0.00000 0.00000 -0.00001 0.00000 -3.13654 D99 3.13919 0.00000 -0.00001 0.00001 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00001 0.00001 0.00282 D101 -3.10663 0.00000 0.00000 0.00003 0.00003 -3.10660 D102 0.02493 0.00000 0.00000 0.00003 0.00003 0.02496 D103 0.00069 0.00000 0.00000 0.00001 0.00000 0.00070 D104 3.13225 0.00000 0.00000 0.00001 0.00001 3.13226 D105 -0.02619 0.00000 0.00000 -0.00002 -0.00003 -0.02622 D106 3.10459 0.00000 0.00000 -0.00002 -0.00002 3.10457 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00002 0.00003 3.14070 D110 0.00093 0.00000 0.00000 -0.00001 -0.00001 0.00093 D111 0.00921 0.00000 0.00000 0.00002 0.00002 0.00923 D112 -3.13053 0.00000 0.00000 -0.00001 -0.00001 -3.13055 D113 -3.14120 0.00000 0.00000 -0.00003 -0.00003 -3.14123 D114 -0.00108 0.00000 0.00000 -0.00003 -0.00004 -0.00112 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00001 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 -0.00001 0.00000 0.00132 D123 -0.00870 0.00000 0.00001 0.00000 0.00000 -0.00869 D124 -3.13968 0.00000 0.00000 -0.00001 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.480532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988510 7.925088 6.666719 2 9 0 -2.032129 10.800121 2.837382 3 9 0 2.387618 9.510209 -0.021482 4 8 0 1.075921 8.398685 4.442580 5 7 0 1.120370 11.153768 5.092965 6 7 0 2.125795 10.890905 5.957563 7 7 0 2.739821 12.499586 4.489658 8 7 0 -0.505142 7.357802 6.483474 9 7 0 3.779390 4.284980 11.994692 10 6 0 3.068408 11.722495 5.555618 11 6 0 1.508305 12.107674 4.225934 12 6 0 -0.107227 10.392664 5.135208 13 6 0 -0.066050 9.168005 4.179942 14 6 0 -1.360494 8.308934 4.362928 15 6 0 -1.357746 7.090975 3.428057 16 6 0 -1.491109 7.853059 5.792514 17 6 0 -2.205383 7.240612 8.035339 18 6 0 -0.886398 7.012466 7.763392 19 6 0 2.993061 4.750139 11.280951 20 6 0 0.113064 6.438002 8.683199 21 6 0 -0.104051 6.415748 10.065685 22 6 0 0.834623 5.860908 10.920572 23 6 0 2.016625 5.324531 10.398279 24 6 0 2.249159 5.351254 9.019430 25 6 0 1.301620 5.904912 8.172574 26 6 0 0.048599 9.657473 2.738901 27 6 0 1.174538 9.344591 1.979843 28 6 0 1.292216 9.826432 0.686044 29 6 0 0.322351 10.622825 0.099422 30 6 0 -0.806508 10.941955 0.845711 31 6 0 -0.922015 10.458226 2.137357 32 1 0 4.026198 11.775148 6.052950 33 1 0 0.868779 12.478385 3.437683 34 1 0 0.945612 7.984833 5.312565 35 1 0 -2.220437 8.939546 4.125071 36 1 0 -2.753254 7.027790 8.940989 37 1 0 -1.004669 6.851759 10.484406 38 1 0 0.662279 5.848909 11.990696 39 1 0 3.167284 4.937655 8.618082 40 1 0 1.476126 5.923193 7.103280 41 1 0 1.956071 8.733285 2.410479 42 1 0 0.450879 10.983068 -0.913975 43 1 0 -1.597025 11.561126 0.438693 44 1 0 -0.943513 11.046097 4.882743 45 1 0 -0.223614 10.055624 6.165870 46 1 0 -0.469938 6.482144 3.609986 47 1 0 -2.246681 6.478333 3.596271 48 1 0 -1.352180 7.411088 2.383721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883062 0.000000 3 F 8.726247 5.419515 0.000000 4 O 4.657326 4.243056 4.783710 0.000000 5 N 5.457470 3.892424 5.519490 2.831159 0.000000 6 N 5.954418 5.199241 6.141974 3.099770 1.351853 7 N 7.647183 5.328199 5.423173 4.425853 2.190395 8 N 2.553921 5.241683 7.437430 2.783603 4.357197 9 N 9.351051 12.652159 13.176816 9.014750 10.093784 10 C 7.234715 5.852782 6.038355 4.031945 2.081430 11 C 6.608540 4.021498 5.055745 3.740387 1.346169 12 C 4.090996 3.025107 5.796070 2.419819 1.445011 13 C 4.033569 2.886474 4.877454 1.401760 2.486857 14 C 2.846968 2.997398 5.891897 2.439368 3.844570 15 C 3.720761 3.815947 5.637354 2.943143 5.041752 16 C 1.735406 4.208405 7.182842 2.951215 4.266599 17 C 1.718987 6.302291 9.547727 5.001600 5.918698 18 C 2.540561 6.318592 8.806938 4.098791 5.320590 19 C 8.194549 11.539006 12.278836 7.984399 9.099704 20 C 3.987152 7.602862 9.507025 4.770139 6.011897 21 C 4.706505 8.671135 10.841358 6.078132 6.976819 22 C 6.080498 9.897072 11.638631 6.961531 7.877628 23 C 6.763048 10.175542 11.235166 6.767991 7.932821 24 C 6.292301 9.286403 9.952595 5.622355 7.096510 25 C 4.975332 7.971275 9.017766 4.492516 6.088295 26 C 5.258607 2.375873 3.621106 2.354243 2.988179 27 C 6.427501 3.624452 2.346123 2.639988 3.601053 28 C 7.596591 4.077695 1.341826 4.024525 4.605681 29 C 7.833835 3.615444 2.349013 4.937377 5.084704 30 C 6.909902 2.342865 3.606157 4.790535 4.668714 31 C 5.585903 1.356201 4.063618 3.680694 3.659335 32 H 8.025323 6.927761 6.686824 4.764235 3.122743 33 H 6.785121 3.404731 4.804452 4.206742 2.134916 34 H 4.161084 4.787412 5.732208 0.972177 3.181339 35 H 2.842365 2.270537 6.225249 3.355490 4.123177 36 H 2.456174 7.211415 10.626234 6.064455 6.843679 37 H 4.434230 8.667306 11.355555 6.574610 7.217389 38 H 6.781115 10.749767 12.675738 7.977877 8.713787 39 H 7.115222 9.737499 9.806028 5.812688 7.433463 40 H 4.912347 7.368186 8.028682 3.656166 5.614878 41 H 6.574013 4.512183 2.589261 2.239655 3.708486 42 H 8.868346 4.502386 2.591682 5.980166 6.046543 43 H 7.344747 2.553851 4.505043 5.759929 5.404852 44 H 4.135853 2.330040 6.124280 3.358667 2.077354 45 H 3.526285 3.860548 6.737903 2.721023 2.040426 46 H 4.215319 4.656423 5.524704 2.599234 5.152900 47 H 3.474343 4.393153 6.614917 3.929843 5.952883 48 H 4.613658 3.486214 4.917052 3.333154 5.240340 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436354 6.398675 0.000000 9 N 9.100525 11.175240 7.627121 0.000000 10 C 1.319704 1.359452 5.716793 9.863255 0.000000 11 C 2.204622 1.319006 5.631318 11.256374 2.085748 12 C 2.431234 3.600214 3.344629 9.973069 3.468408 13 C 3.306434 4.366723 2.962415 9.985072 4.271151 14 C 4.622083 5.864317 2.476489 10.042631 5.717524 15 C 5.742206 6.868051 3.183348 10.375500 6.750432 16 C 4.726282 6.417820 1.301859 8.886865 5.984801 17 C 6.033315 8.042618 2.304959 7.760783 7.351813 18 C 5.232267 7.346788 1.379421 6.863866 6.534457 19 C 8.173103 10.307265 6.484837 1.159359 9.022131 20 C 5.595403 7.824861 2.463128 5.389197 6.814814 21 C 6.471161 8.728848 3.725665 4.831393 7.652893 22 C 7.183276 9.437080 4.870677 3.508410 8.254134 23 C 7.121545 9.322888 5.081259 2.595485 8.092685 24 C 6.330717 8.476923 4.247761 3.511515 7.298073 25 C 5.517759 7.689085 2.868508 4.834471 6.619235 26 C 4.024412 4.287825 4.429102 11.333674 4.617084 27 C 4.372440 4.324729 5.201091 11.518772 4.693329 28 C 5.442138 4.869168 6.552467 12.836637 5.519299 29 C 6.135316 5.351689 7.218119 13.914627 6.206463 30 C 5.893389 5.317990 6.687402 13.771185 6.148776 31 C 4.906152 4.807236 5.354918 12.545088 5.404291 32 H 2.098217 2.150223 6.342818 9.563881 1.080496 33 H 3.232643 2.146603 6.114318 12.199424 3.145694 34 H 3.202204 4.927409 1.966948 8.146781 4.305282 35 H 5.104465 6.116451 3.317562 10.935897 6.145173 36 H 6.901421 8.940289 3.346982 7.715151 8.209308 37 H 6.826918 9.047439 4.063626 5.635294 8.037846 38 H 7.997644 10.237835 5.828304 3.487445 9.038733 39 H 6.603351 8.626089 4.888801 3.493159 7.444629 40 H 5.139349 7.188665 2.523427 5.649308 6.209873 41 H 4.155230 4.372902 4.953667 10.722362 4.479349 42 H 7.073321 6.061216 8.293298 14.919016 7.018108 43 H 6.690778 6.008267 7.443086 14.676146 6.926416 44 H 3.255761 3.979209 4.044506 10.890286 4.123808 45 H 2.502161 4.191013 2.731003 9.126858 3.740091 46 H 5.629043 6.876481 3.004156 9.653374 6.615637 47 H 6.645678 7.868852 3.484590 10.566826 7.719484 48 H 6.080936 6.860923 4.186680 11.334740 6.941957 11 12 13 14 15 11 C 0.000000 12 C 2.525467 0.000000 13 C 3.335020 1.553711 0.000000 14 C 4.762268 2.551279 1.564312 0.000000 15 C 5.832506 3.921646 2.558879 1.535388 0.000000 16 C 5.436212 2.965935 2.521956 1.506187 2.487813 17 C 7.210501 4.769533 4.812034 3.916855 4.686995 18 C 6.649011 4.352033 4.261506 3.669980 4.361589 19 C 10.301023 8.900563 8.905056 8.915016 9.277768 20 C 7.345685 5.317529 5.269186 4.933204 5.496014 21 C 8.312666 6.334467 6.497564 6.138750 6.788652 22 C 9.181182 7.409070 7.562023 7.335807 7.902994 23 C 9.185165 7.608984 7.601154 7.532400 7.942965 24 C 8.317191 6.786423 6.583952 6.592456 6.877488 25 C 7.354790 5.599139 5.334736 5.232550 5.566813 26 C 3.216442 2.511389 1.526212 2.538023 3.006601 27 C 3.576444 3.563384 2.531931 3.630160 3.686268 28 C 4.216821 4.698310 3.806013 4.781124 4.692937 29 C 4.543058 5.059314 4.349483 5.134544 5.135806 30 C 4.259480 4.380696 3.848671 4.428376 4.669306 31 C 3.604065 3.107296 2.563103 3.124881 3.632375 32 H 3.128633 4.454067 5.201139 6.624746 7.603841 33 H 1.080630 2.860841 3.519015 4.817681 5.829382 34 H 4.300605 2.633927 1.925147 2.514950 3.107380 35 H 4.893947 2.756372 2.167161 1.092588 2.155755 36 H 8.136205 5.727809 5.871043 4.953761 5.687165 37 H 8.550330 6.477447 6.781760 6.302576 7.069225 38 H 10.008967 8.260482 8.517908 8.265966 8.884932 39 H 8.570434 7.253271 6.931623 7.069132 7.214502 40 H 6.821141 5.133857 4.631740 4.609523 4.785583 41 H 3.857832 3.799327 2.721940 3.871916 3.835887 42 H 5.366708 6.103497 5.432279 6.186903 6.105142 43 H 4.927980 5.063799 4.697644 5.102188 5.382918 44 H 2.751319 1.090912 2.188858 2.817115 4.234464 45 H 3.312673 1.090598 2.180964 2.755725 4.191779 46 H 5.994950 4.213078 2.775216 2.167296 1.091776 47 H 6.796018 4.718853 3.511432 2.173520 1.092625 48 H 5.799487 4.243864 2.822640 2.173352 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226350 1.365916 0.000000 19 C 7.736849 6.615155 5.704520 0.000000 20 C 3.596084 2.537538 1.474780 4.229844 0.000000 21 C 4.716968 3.036166 2.503736 3.720649 1.399608 22 C 5.972828 4.412458 3.775683 2.454086 2.420645 23 C 6.317493 5.203864 4.268406 1.436128 2.793718 24 C 5.537293 4.937717 3.764169 2.455445 2.420119 25 C 4.154431 3.755263 2.486268 3.722429 1.399139 26 C 3.866673 6.242908 5.754632 10.281945 6.760461 27 C 4.885366 7.247042 6.567777 10.532171 7.383086 28 C 6.141428 8.540011 7.921718 11.870706 8.765064 29 C 6.585707 8.989303 8.557582 12.909211 9.551847 30 C 5.872036 8.206554 7.956229 12.714933 9.086111 31 C 4.524481 6.840048 6.597484 11.468015 7.751234 32 H 6.774311 7.957668 7.052826 8.817602 7.121514 33 H 5.701573 7.617294 7.188093 11.214063 8.035719 34 H 2.487031 4.230382 3.210656 7.090622 3.800921 35 H 2.119608 4.263426 4.327896 9.794810 5.699077 36 H 3.490984 1.079656 2.207288 6.609331 2.937700 37 H 4.822144 2.755150 2.728320 4.586190 2.159830 38 H 6.860843 5.079880 4.649986 2.672748 3.404146 39 H 6.179324 5.874415 4.633322 2.675143 3.403461 40 H 3.774517 4.019681 2.683986 4.596747 2.149212 41 H 4.908769 7.154357 6.300359 9.778859 6.929071 42 H 7.651488 10.057431 9.635906 13.929404 10.624382 43 H 6.513400 8.760477 8.651388 13.601948 9.856099 44 H 3.364971 5.100283 4.956973 9.801671 6.065835 45 H 2.568507 3.917475 3.500310 8.041096 4.420123 46 H 2.772297 4.813605 4.207786 8.592783 5.106793 47 H 2.698934 4.504231 4.415945 9.460225 5.607750 48 H 3.440132 5.718199 5.414491 10.252925 6.540432 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408036 1.399149 0.000000 24 C 2.786646 2.423840 1.398575 0.000000 25 C 2.412620 2.787744 2.408700 1.386193 0.000000 26 C 8.013355 9.053810 9.017405 7.926602 6.721353 27 C 8.694467 9.601469 9.366966 8.164394 7.085016 28 C 10.077698 10.985460 10.729370 9.507274 8.451422 29 C 10.826252 11.833662 11.705082 10.538908 9.401780 30 C 10.295044 11.402331 11.435781 10.363528 9.137775 31 C 8.936950 10.068067 10.160377 9.137856 7.880423 32 H 7.866650 8.298080 8.033102 7.295497 6.809978 33 H 9.035065 9.989284 10.047143 9.157365 8.112774 34 H 5.114292 5.997759 5.838559 4.730309 3.554218 35 H 6.792610 8.061652 8.388931 7.537100 6.164104 36 H 2.942416 4.260660 5.270344 5.276463 4.277069 37 H 1.084686 2.134250 3.386452 3.871055 3.400008 38 H 2.148077 1.083980 2.155230 3.405037 3.871686 39 H 3.870653 3.405167 2.154714 1.084020 2.148200 40 H 3.393438 3.871321 3.392279 2.143904 1.083594 41 H 8.259375 9.051512 8.684943 7.429823 6.452111 42 H 11.904676 12.901173 12.745105 11.559570 10.443984 43 H 11.017390 12.176830 12.294183 11.268748 10.010386 44 H 7.000551 8.154957 8.480558 7.728943 6.503491 45 H 5.335875 6.428273 6.731657 6.032288 4.856090 46 H 6.466401 7.452012 7.321475 6.159098 4.928370 47 H 6.815285 7.970008 8.110139 7.133970 5.819089 48 H 7.846088 8.947792 8.940677 7.825930 6.543855 26 27 28 29 30 26 C 0.000000 27 C 1.393486 0.000000 28 C 2.406107 1.385617 0.000000 29 C 2.823773 2.428187 1.385282 0.000000 30 C 2.442390 2.786103 2.382127 1.390365 0.000000 31 C 1.394687 2.379186 2.721818 2.393474 1.384083 32 H 5.593636 5.534417 6.330547 7.105690 7.152943 33 H 3.019692 3.469791 3.844953 3.858196 3.447538 34 H 3.197828 3.606713 4.991624 5.875740 5.636246 35 H 2.754162 4.036325 4.995218 5.050252 4.094269 36 H 7.295992 8.321818 9.609492 10.027808 9.200219 37 H 8.305074 9.126376 10.494391 11.127884 10.472507 38 H 10.023846 10.615997 12.000528 12.818278 12.341278 39 H 8.158900 8.213302 9.504380 10.629316 10.594922 40 H 5.918656 6.168186 7.513322 8.513035 8.339997 41 H 2.144862 1.081635 2.146939 3.402997 3.867630 42 H 3.906729 3.403303 2.146093 1.083175 2.163148 43 H 3.409242 3.869074 3.379062 2.163219 1.083492 44 H 2.740186 3.975939 4.909007 4.966058 4.040698 45 H 3.460743 4.470259 5.690234 6.117319 5.424890 46 H 3.333224 3.681748 4.779004 5.486075 5.257795 47 H 4.013766 4.746894 5.674766 6.000390 5.437241 48 H 2.671063 3.207157 3.963436 4.282211 3.889763 31 32 33 34 35 31 C 0.000000 32 H 6.446003 0.000000 33 H 2.996469 4.159743 0.000000 34 H 4.437076 4.940108 4.869609 0.000000 35 H 2.818385 7.125855 4.747540 3.513614 0.000000 36 H 7.836500 8.765794 8.550701 5.269061 5.208817 37 H 9.093220 8.317883 9.210051 5.642286 6.802800 38 H 10.992911 9.038423 10.823430 7.017114 8.929174 39 H 9.444515 7.353159 9.433041 5.014735 8.076498 40 H 7.139888 6.469269 7.534987 2.781810 5.624295 41 H 3.366510 5.177446 4.032756 3.162801 4.519467 42 H 3.386876 7.870727 4.620340 6.928490 6.058374 43 H 2.134827 7.948983 3.989423 6.558163 4.566257 44 H 2.807703 5.157415 2.724711 3.622827 2.577238 45 H 4.108377 4.585893 3.808687 2.526538 3.065581 46 H 4.264063 7.362011 6.146280 2.675936 3.060781 47 H 4.441026 8.569745 6.762533 3.925040 2.517516 48 H 3.087198 7.838062 5.632139 3.766584 2.474339 36 37 38 39 40 36 H 0.000000 37 H 2.338947 0.000000 38 H 4.728249 2.460353 0.000000 39 H 6.286947 4.955013 4.298833 0.000000 40 H 4.741831 4.295182 4.955271 2.475061 0.000000 41 H 8.230068 8.803091 10.088315 7.376190 5.490842 42 H 11.091934 12.211037 13.890098 11.609736 9.535714 43 H 9.704485 11.110597 13.083679 11.552983 9.254581 44 H 5.990935 6.998202 8.950549 8.256177 6.085194 45 H 4.823706 5.433650 7.239466 6.610986 4.565615 46 H 5.825020 6.905086 8.480520 6.379331 4.037660 47 H 5.396715 7.009169 8.906436 7.543427 5.144568 48 H 6.716225 8.127404 9.939438 8.087687 5.699770 41 42 43 44 45 41 H 0.000000 42 H 4.287087 0.000000 43 H 4.950668 2.521463 0.000000 44 H 4.457440 5.962403 4.521274 0.000000 45 H 4.539005 7.172119 6.078927 1.773613 0.000000 46 H 3.520223 6.447669 6.092904 4.761706 4.400338 47 H 4.914675 6.921833 6.018898 4.921150 4.846921 48 H 3.562786 5.185062 4.589761 4.430057 4.750987 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773418 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729437 0.0654499 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5978451368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5553951901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000152 -0.000018 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3276 3017. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000002376 -0.000000950 -0.000000725 2 9 0.000000592 0.000001470 0.000000208 3 9 0.000003865 0.000001300 -0.000001787 4 8 0.000001111 -0.000004321 0.000000952 5 7 0.000004768 0.000006989 -0.000007382 6 7 0.000002907 0.000000788 0.000004020 7 7 0.000003695 0.000001189 0.000001709 8 7 -0.000007145 0.000000567 -0.000004724 9 7 0.000002732 -0.000004103 0.000001204 10 6 -0.000000631 -0.000003034 0.000000707 11 6 -0.000004447 -0.000003055 0.000003760 12 6 -0.000002858 -0.000007418 0.000000153 13 6 -0.000002122 0.000004937 0.000006269 14 6 -0.000001994 0.000001183 0.000000731 15 6 -0.000002404 0.000001407 0.000002186 16 6 0.000007178 0.000000846 0.000000461 17 6 -0.000002410 0.000001758 -0.000001224 18 6 0.000004934 -0.000000395 0.000001264 19 6 -0.000006209 0.000002355 -0.000004062 20 6 -0.000001055 -0.000002932 0.000003639 21 6 -0.000000351 0.000000110 -0.000001317 22 6 -0.000002031 -0.000000171 0.000001421 23 6 0.000002125 -0.000003803 -0.000001145 24 6 -0.000001890 0.000001742 -0.000006441 25 6 0.000004165 -0.000002990 0.000000541 26 6 -0.000000906 0.000002747 0.000001823 27 6 0.000003856 -0.000000560 -0.000002432 28 6 -0.000004234 -0.000003391 0.000005691 29 6 -0.000001297 0.000003744 -0.000001351 30 6 0.000000793 0.000001900 -0.000000660 31 6 0.000000873 -0.000000239 0.000001412 32 1 -0.000001144 -0.000000509 -0.000001150 33 1 0.000001040 0.000001186 0.000000205 34 1 0.000001243 -0.000000276 -0.000002193 35 1 -0.000001027 -0.000000363 0.000000824 36 1 0.000000247 -0.000000877 0.000001427 37 1 0.000000983 -0.000001044 0.000000736 38 1 -0.000001226 -0.000000882 -0.000000496 39 1 0.000000697 -0.000001478 -0.000002198 40 1 0.000000952 -0.000000700 0.000000259 41 1 -0.000000667 0.000001118 -0.000000008 42 1 -0.000000725 0.000001402 0.000000258 43 1 -0.000000536 0.000001622 0.000001080 44 1 0.000000457 0.000001555 0.000001114 45 1 -0.000001558 0.000000402 -0.000001459 46 1 0.000001589 -0.000000173 0.000000336 47 1 0.000000728 0.000001078 -0.000000779 48 1 -0.000000284 0.000000271 -0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007418 RMS 0.000002606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005791 RMS 0.000001386 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 DE= 1.28D-09 DEPred=-6.48D-11 R=-1.98D+01 Trust test=-1.98D+01 RLast= 3.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00194 0.00209 0.00349 0.00450 Eigenvalues --- 0.00498 0.00697 0.00782 0.00949 0.01287 Eigenvalues --- 0.01400 0.01525 0.01642 0.01804 0.01862 Eigenvalues --- 0.01910 0.01977 0.02050 0.02087 0.02115 Eigenvalues --- 0.02133 0.02166 0.02224 0.02297 0.02352 Eigenvalues --- 0.02360 0.02457 0.02531 0.02624 0.02809 Eigenvalues --- 0.03030 0.03235 0.03533 0.04094 0.04397 Eigenvalues --- 0.04700 0.04774 0.05011 0.05084 0.05325 Eigenvalues --- 0.05443 0.05485 0.05783 0.06053 0.06618 Eigenvalues --- 0.06966 0.07564 0.08040 0.08603 0.10045 Eigenvalues --- 0.11168 0.11475 0.12152 0.12489 0.13674 Eigenvalues --- 0.14163 0.14501 0.14659 0.15001 0.15127 Eigenvalues --- 0.15369 0.15471 0.15665 0.15837 0.16077 Eigenvalues --- 0.16280 0.16660 0.17742 0.18296 0.18404 Eigenvalues --- 0.19186 0.20013 0.20239 0.21125 0.21506 Eigenvalues --- 0.21762 0.22109 0.22603 0.22951 0.23199 Eigenvalues --- 0.23498 0.24271 0.24757 0.25408 0.26345 Eigenvalues --- 0.27064 0.27576 0.27774 0.28771 0.29758 Eigenvalues --- 0.30702 0.30963 0.31538 0.32790 0.33356 Eigenvalues --- 0.33848 0.34037 0.34141 0.34395 0.34571 Eigenvalues --- 0.34787 0.34872 0.35204 0.35458 0.35556 Eigenvalues --- 0.35633 0.35743 0.36003 0.36371 0.36477 Eigenvalues --- 0.36963 0.37468 0.38145 0.39206 0.39356 Eigenvalues --- 0.39733 0.40343 0.40990 0.41511 0.42962 Eigenvalues --- 0.43503 0.44940 0.45852 0.46426 0.47126 Eigenvalues --- 0.47290 0.47896 0.48637 0.48927 0.49371 Eigenvalues --- 0.51034 0.51899 0.52909 0.54491 0.57494 Eigenvalues --- 0.58173 0.63456 1.24755 Eigenvalue 1 is 2.66D-11 Eigenvector: D13 D11 D109 D113 D111 1 0.29196 0.17749 -0.17128 0.16984 -0.16335 D75 D58 D66 D32 D72 1 -0.16024 -0.15616 0.14945 0.14787 0.14545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 243 242 241 240 239 RFO step: Lambda=-9.27409845D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03068 0.46166 0.33658 -0.00567 0.17676 Iteration 1 RMS(Cart)= 0.00006498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27944 0.00000 0.00001 0.00000 0.00001 3.27946 R2 3.24841 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53568 0.00000 0.00001 0.00000 0.00001 2.53569 R5 2.64894 0.00000 0.00001 0.00000 0.00001 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55463 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54389 0.00000 -0.00001 0.00000 -0.00001 2.54388 R9 2.73068 0.00001 0.00002 0.00000 0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 -0.00001 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46016 -0.00001 -0.00001 0.00000 -0.00001 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 -0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93609 0.00000 -0.00002 -0.00001 -0.00003 2.93606 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00001 0.00000 0.00001 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.58121 0.00000 0.00001 0.00000 0.00001 2.58122 R30 2.04025 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64488 0.00000 0.00000 0.00000 -0.00001 2.64487 R34 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64292 0.00000 0.00001 0.00000 0.00000 2.64293 R40 2.61952 -0.00001 -0.00001 0.00000 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00001 -0.00001 0.00000 2.63331 R44 2.63558 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61844 0.00000 -0.00001 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61780 0.00000 0.00001 0.00000 0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86722 0.00000 0.00001 0.00001 0.00002 1.86724 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 -0.00001 0.00001 0.00000 2.10682 A5 2.26124 0.00000 0.00001 0.00000 0.00000 2.26124 A6 1.78636 0.00000 -0.00001 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95884 0.00000 0.00001 0.00000 0.00001 1.95885 A9 2.01128 0.00000 0.00001 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00001 2.12195 A11 2.14994 0.00000 -0.00001 0.00000 -0.00001 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14403 0.00000 0.00001 0.00000 0.00001 2.14404 A14 2.20989 0.00000 -0.00001 0.00000 -0.00001 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90604 0.00000 -0.00002 0.00000 -0.00001 1.90603 A17 1.85570 0.00000 0.00001 0.00000 0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00001 0.00000 0.00001 1.91802 A20 1.89864 0.00000 -0.00001 0.00000 -0.00001 1.89863 A21 1.91664 0.00000 0.00002 0.00000 0.00002 1.91665 A22 1.92923 0.00000 -0.00001 0.00000 -0.00002 1.92922 A23 1.86682 0.00000 -0.00001 0.00000 -0.00001 1.86681 A24 1.91666 0.00000 0.00001 0.00001 0.00001 1.91668 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A27 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A28 1.92730 0.00000 -0.00002 0.00000 -0.00002 1.92728 A29 1.88479 0.00000 0.00002 0.00001 0.00003 1.88482 A30 1.91556 0.00000 -0.00001 0.00000 -0.00001 1.91555 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92022 0.00000 -0.00001 0.00000 -0.00001 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92802 0.00000 0.00002 0.00000 0.00001 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 0.00000 0.00000 -0.00001 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00001 0.00000 0.00001 2.14171 A41 2.15702 0.00000 -0.00001 0.00000 -0.00001 2.15701 A42 1.92614 0.00000 0.00000 0.00000 0.00001 1.92615 A43 2.11200 0.00000 0.00001 0.00000 0.00001 2.11201 A44 2.24477 0.00000 -0.00001 0.00000 -0.00001 2.24476 A45 1.99304 0.00000 -0.00001 0.00000 -0.00001 1.99303 A46 2.08164 0.00000 0.00001 0.00001 0.00001 2.08165 A47 2.20844 0.00000 0.00000 -0.00001 0.00000 2.20844 A48 2.11429 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09869 0.00000 0.00001 0.00000 0.00002 2.09871 A53 2.07749 0.00000 -0.00001 0.00000 -0.00001 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 -0.00001 0.00000 0.00000 2.10114 A56 2.09277 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09241 0.00000 -0.00001 -0.00001 -0.00002 2.09239 A58 2.09503 0.00000 0.00001 0.00001 0.00002 2.09504 A59 2.09574 0.00000 0.00001 0.00000 0.00000 2.09574 A60 2.09011 0.00000 -0.00001 0.00000 -0.00001 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00000 2.09272 A62 2.10035 0.00000 0.00000 0.00001 0.00000 2.10036 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00001 0.00000 0.00001 2.08348 A65 2.09384 0.00000 -0.00001 0.00000 -0.00001 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 -0.00001 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00001 0.00000 0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07572 0.00000 -0.00001 0.00000 -0.00001 2.07571 A74 2.13633 0.00000 0.00001 0.00000 0.00001 2.13633 A75 2.06360 0.00000 0.00000 0.00000 -0.00001 2.06359 A76 2.09938 0.00000 0.00001 0.00000 0.00000 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11988 0.00000 0.00001 0.00000 0.00001 2.11989 A80 2.08220 0.00000 -0.00001 0.00000 -0.00001 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 -0.00001 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00001 0.00000 0.00001 2.14730 A84 3.14010 0.00000 0.00001 -0.00001 0.00000 3.14010 A85 3.14380 0.00000 0.00001 0.00000 0.00002 3.14382 D1 -0.00066 0.00000 0.00002 0.00000 0.00002 -0.00064 D2 3.12911 0.00000 0.00001 -0.00001 0.00000 3.12911 D3 0.00841 0.00000 -0.00002 0.00000 -0.00001 0.00840 D4 -3.11023 0.00000 -0.00001 0.00000 0.00000 -3.11024 D5 1.21048 0.00000 0.00003 -0.00001 0.00001 1.21049 D6 -0.90692 0.00000 0.00001 -0.00002 -0.00001 -0.90693 D7 -3.00547 0.00000 0.00003 -0.00001 0.00002 -3.00545 D8 0.00669 0.00000 -0.00002 0.00000 -0.00002 0.00667 D9 3.08190 0.00000 -0.00001 0.00002 0.00001 3.08191 D10 -0.00846 0.00000 0.00001 0.00001 0.00002 -0.00844 D11 3.13698 0.00000 0.00001 -0.00001 0.00000 3.13697 D12 -3.07602 0.00000 0.00000 -0.00001 -0.00001 -3.07603 D13 0.06942 0.00000 0.00000 -0.00004 -0.00004 0.06938 D14 -1.60705 0.00000 0.00005 0.00001 0.00007 -1.60698 D15 2.53405 0.00000 0.00006 0.00001 0.00007 2.53412 D16 0.48824 0.00000 0.00007 0.00002 0.00009 0.48834 D17 1.45341 0.00000 0.00007 0.00004 0.00011 1.45351 D18 -0.68868 0.00000 0.00007 0.00004 0.00011 -0.68857 D19 -2.73448 0.00000 0.00009 0.00004 0.00013 -2.73436 D20 -0.00302 0.00000 0.00001 0.00000 0.00001 -0.00301 D21 3.13175 0.00000 0.00001 0.00000 0.00001 3.13176 D22 -0.00181 0.00000 -0.00001 0.00001 0.00000 -0.00181 D23 -3.13646 0.00000 0.00000 0.00001 0.00000 -3.13646 D24 0.00607 0.00000 0.00000 -0.00001 -0.00001 0.00605 D25 -3.13955 0.00000 0.00000 0.00001 0.00002 -3.13953 D26 -0.00730 0.00000 -0.00002 -0.00001 -0.00003 -0.00733 D27 -3.13695 0.00000 -0.00001 0.00001 -0.00001 -3.13696 D28 0.01420 0.00000 0.00001 0.00001 0.00002 0.01422 D29 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.92558 0.00000 0.00003 -0.00001 0.00001 0.92559 D31 3.05050 0.00000 0.00003 -0.00001 0.00002 3.05052 D32 -1.11680 0.00000 0.00003 -0.00002 0.00002 -1.11678 D33 3.05485 0.00000 0.00001 -0.00001 0.00000 3.05485 D34 -1.10341 0.00000 0.00001 -0.00001 0.00000 -1.10341 D35 1.01248 0.00000 0.00001 -0.00001 0.00000 1.01248 D36 -1.13295 0.00000 0.00000 -0.00001 -0.00001 -1.13296 D37 0.99198 0.00000 0.00001 -0.00001 -0.00001 0.99197 D38 3.10786 0.00000 0.00001 -0.00001 -0.00001 3.10786 D39 -1.02890 0.00000 0.00005 -0.00001 0.00005 -1.02885 D40 1.10297 0.00000 0.00003 -0.00001 0.00001 1.10299 D41 -3.11765 0.00000 0.00003 -0.00001 0.00003 -3.11763 D42 3.13691 0.00000 0.00003 -0.00001 0.00002 3.13693 D43 -1.01441 0.00000 0.00001 -0.00002 -0.00001 -1.01442 D44 1.04815 0.00000 0.00001 -0.00001 0.00000 1.04815 D45 1.03321 0.00000 0.00003 -0.00001 0.00002 1.03323 D46 -3.11811 0.00000 0.00000 -0.00002 -0.00001 -3.11812 D47 -1.05555 0.00000 0.00001 -0.00001 0.00000 -1.05555 D48 -0.03570 0.00000 0.00003 0.00001 0.00003 -0.03567 D49 -3.14106 0.00000 0.00000 0.00001 0.00001 -3.14105 D50 2.03793 0.00000 0.00004 0.00001 0.00005 2.03798 D51 -1.06742 0.00000 0.00002 0.00001 0.00002 -1.06740 D52 -2.13566 0.00000 0.00005 0.00001 0.00006 -2.13560 D53 1.04217 0.00000 0.00002 0.00001 0.00004 1.04220 D54 1.00222 0.00000 -0.00002 -0.00001 -0.00003 1.00219 D55 3.10028 0.00000 -0.00003 0.00000 -0.00003 3.10025 D56 -1.08980 0.00000 -0.00002 0.00000 -0.00002 -1.08982 D57 -1.13643 0.00000 0.00001 0.00000 0.00001 -1.13642 D58 0.96163 0.00000 0.00001 0.00000 0.00001 0.96164 D59 3.05474 0.00000 0.00001 0.00001 0.00002 3.05476 D60 3.07976 0.00000 0.00000 0.00000 0.00001 3.07976 D61 -1.10537 0.00000 0.00000 0.00001 0.00000 -1.10536 D62 0.98774 0.00000 0.00001 0.00001 0.00001 0.98776 D63 2.36335 0.00000 -0.00005 0.00005 0.00000 2.36335 D64 -0.79124 0.00000 -0.00006 0.00003 -0.00003 -0.79127 D65 -1.77237 0.00000 -0.00008 0.00004 -0.00004 -1.77241 D66 1.35622 0.00000 -0.00009 0.00002 -0.00006 1.35616 D67 0.30350 0.00000 -0.00007 0.00003 -0.00003 0.30347 D68 -2.85109 0.00000 -0.00007 0.00002 -0.00005 -2.85114 D69 -0.01440 0.00000 0.00001 -0.00001 0.00000 -0.01440 D70 3.13974 0.00000 0.00002 0.00000 0.00002 3.13976 D71 3.10202 0.00000 0.00000 -0.00001 -0.00001 3.10201 D72 -0.02702 0.00000 0.00001 0.00000 0.00001 -0.02701 D73 2.82938 0.00000 0.00007 -0.00002 0.00005 2.82942 D74 -0.31151 0.00000 0.00008 -0.00003 0.00005 -0.31146 D75 -0.32534 0.00000 0.00005 -0.00003 0.00002 -0.32532 D76 2.81696 0.00000 0.00006 -0.00004 0.00002 2.81698 D77 3.12946 0.00000 -0.00002 -0.00002 -0.00004 3.12942 D78 -0.03277 0.00000 -0.00001 -0.00001 -0.00002 -0.03279 D79 -0.01284 0.00000 -0.00003 -0.00001 -0.00004 -0.01287 D80 3.10812 0.00000 -0.00002 0.00000 -0.00002 3.10810 D81 -3.13304 0.00000 0.00001 0.00002 0.00002 -3.13302 D82 0.00337 0.00000 0.00001 0.00001 0.00002 0.00339 D83 0.00924 0.00000 0.00002 0.00001 0.00002 0.00927 D84 -3.13753 0.00000 0.00002 0.00000 0.00002 -3.13751 D85 0.00727 0.00000 0.00001 0.00000 0.00001 0.00729 D86 3.13868 0.00000 0.00001 0.00001 0.00002 3.13870 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01747 0.00000 0.00001 0.00000 0.00001 0.01748 D89 3.14009 0.00000 0.00001 0.00001 0.00002 3.14011 D90 0.00199 0.00000 0.00002 0.00000 0.00002 0.00202 D91 0.00864 0.00000 0.00001 0.00000 0.00001 0.00865 D92 -3.12946 0.00000 0.00001 0.00000 0.00001 -3.12944 D93 3.13956 0.00000 -0.00002 -0.00001 -0.00003 3.13953 D94 0.00020 0.00000 -0.00001 -0.00001 -0.00002 0.00018 D95 -0.00553 0.00000 -0.00003 -0.00001 -0.00003 -0.00557 D96 3.13829 0.00000 -0.00001 -0.00001 -0.00002 3.13827 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13654 0.00000 0.00000 0.00001 0.00001 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00282 0.00000 -0.00001 0.00000 0.00000 0.00281 D101 -3.10660 0.00000 -0.00003 0.00000 -0.00003 -3.10663 D102 0.02496 0.00000 -0.00003 0.00000 -0.00003 0.02492 D103 0.00070 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13226 0.00000 -0.00001 0.00000 -0.00001 3.13224 D105 -0.02622 0.00000 0.00002 0.00000 0.00002 -0.02620 D106 3.10457 0.00000 0.00002 0.00000 0.00002 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 -0.00001 -0.00184 D109 3.14070 0.00000 -0.00002 0.00001 -0.00002 3.14068 D110 0.00093 0.00000 0.00001 0.00000 0.00001 0.00094 D111 0.00923 0.00000 -0.00002 0.00001 -0.00001 0.00922 D112 -3.13055 0.00000 0.00001 0.00001 0.00002 -3.13053 D113 -3.14123 0.00000 0.00003 -0.00001 0.00002 -3.14121 D114 -0.00112 0.00000 0.00003 -0.00001 0.00003 -0.00109 D115 -0.00145 0.00000 -0.00001 0.00000 -0.00001 -0.00146 D116 3.13866 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00001 0.00001 3.14134 D119 -3.13975 0.00000 -0.00001 0.00000 -0.00001 -3.13976 D120 0.00124 0.00000 0.00000 0.00001 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00870 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.348372D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988522 7.925107 6.666739 2 9 0 -2.032082 10.800192 2.837384 3 9 0 2.387605 9.510067 -0.021476 4 8 0 1.075898 8.398691 4.442616 5 7 0 1.120343 11.153808 5.092953 6 7 0 2.125802 10.890912 5.957512 7 7 0 2.739757 12.499684 4.489680 8 7 0 -0.505154 7.357824 6.483468 9 7 0 3.779301 4.284804 11.994656 10 6 0 3.068390 11.722532 5.555581 11 6 0 1.508231 12.107777 4.225977 12 6 0 -0.107253 10.392690 5.135206 13 6 0 -0.066064 9.168028 4.179968 14 6 0 -1.360508 8.308947 4.362932 15 6 0 -1.357695 7.090967 3.428089 16 6 0 -1.491121 7.853087 5.792519 17 6 0 -2.205369 7.240656 8.035358 18 6 0 -0.886382 7.012506 7.763398 19 6 0 2.993012 4.750031 11.280911 20 6 0 0.113084 6.438032 8.683195 21 6 0 -0.104037 6.415747 10.065676 22 6 0 0.834620 5.860862 10.920548 23 6 0 2.016620 5.324484 10.398239 24 6 0 2.249179 5.351276 9.019393 25 6 0 1.301651 5.904966 8.172559 26 6 0 0.048607 9.657473 2.738918 27 6 0 1.174530 9.344531 1.979861 28 6 0 1.292207 9.826329 0.686049 29 6 0 0.322369 10.622748 0.099409 30 6 0 -0.806472 10.941938 0.845701 31 6 0 -0.921983 10.458241 2.137360 32 1 0 4.026197 11.775170 6.052874 33 1 0 0.868685 12.478528 3.437760 34 1 0 0.945590 7.984832 5.312595 35 1 0 -2.220470 8.939524 4.125053 36 1 0 -2.753219 7.027834 8.941021 37 1 0 -1.004645 6.851754 10.484418 38 1 0 0.662261 5.848822 11.990671 39 1 0 3.167310 4.937693 8.618038 40 1 0 1.476172 5.923289 7.103269 41 1 0 1.956047 8.733221 2.410514 42 1 0 0.450902 10.982958 -0.913999 43 1 0 -1.596980 11.561124 0.438682 44 1 0 -0.943535 11.046122 4.882721 45 1 0 -0.223663 10.055681 6.165872 46 1 0 -0.469863 6.482178 3.610060 47 1 0 -2.246607 6.478294 3.596294 48 1 0 -1.352110 7.411046 2.383739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883119 0.000000 3 F 8.726229 5.419515 0.000000 4 O 4.657308 4.243055 4.783706 0.000000 5 N 5.457480 3.892355 5.519531 2.831181 0.000000 6 N 5.954437 5.199176 6.141952 3.099737 1.351859 7 N 7.647190 5.328115 5.423316 4.425922 2.190393 8 N 2.553922 5.241692 7.437372 2.783560 4.357209 9 N 9.351040 12.652197 13.176783 9.014753 10.093898 10 C 7.234728 5.852702 6.038380 4.031951 2.081431 11 C 6.608543 4.021416 5.055913 3.740476 1.346165 12 C 4.090999 3.025064 5.796094 2.419826 1.445019 13 C 4.033565 2.886472 4.877460 1.401764 2.486851 14 C 2.846979 2.997434 5.891865 2.439360 3.844579 15 C 3.720785 3.816029 5.637270 2.943091 5.041739 16 C 1.735413 4.208431 7.182801 2.951188 4.266603 17 C 1.718988 6.302322 9.547680 5.001555 5.918688 18 C 2.540570 6.318608 8.806876 4.098737 5.320583 19 C 8.194538 11.539029 12.278779 7.984380 9.099785 20 C 3.987161 7.602873 9.506952 4.770084 6.011901 21 C 4.706506 8.671155 10.841297 6.078085 6.976840 22 C 6.080495 9.897096 11.638571 6.961494 7.877676 23 C 6.763046 10.175554 11.235088 6.767951 7.932868 24 C 6.292305 9.286394 9.952488 5.622296 7.096519 25 C 4.975344 7.971268 9.017663 4.492450 6.088283 26 C 5.258614 2.375872 3.621107 2.354240 2.988163 27 C 6.427487 3.624453 2.346125 2.639982 3.601078 28 C 7.596575 4.077689 1.341831 4.024517 4.605708 29 C 7.833843 3.615443 2.349016 4.937376 5.084710 30 C 6.909928 2.342864 3.606159 4.790534 4.668689 31 C 5.585931 1.356203 4.063616 3.680690 3.659296 32 H 8.025341 6.927677 6.686808 4.764221 3.122743 33 H 6.785130 3.404661 4.804705 4.206868 2.134919 34 H 4.161071 4.787427 5.732195 0.972174 3.181382 35 H 2.842379 2.270609 6.225237 3.355501 4.123217 36 H 2.456181 7.211457 10.626189 6.064407 6.843667 37 H 4.434245 8.667348 11.355518 6.574575 7.217419 38 H 6.781108 10.749801 12.675693 7.977848 8.713852 39 H 7.115229 9.737481 9.805903 5.812629 7.433464 40 H 4.912365 7.368161 8.028553 3.656078 5.614830 41 H 6.573984 4.512179 2.589267 2.239645 3.708521 42 H 8.868353 4.502387 2.591684 5.980165 6.046554 43 H 7.344773 2.553840 4.505052 5.759925 5.404812 44 H 4.135870 2.329983 6.124304 3.358674 2.077352 45 H 3.526281 3.860507 6.737930 2.721045 2.040439 46 H 4.215327 4.656479 5.524607 2.599145 5.152850 47 H 3.474384 4.393264 6.614819 3.929787 5.952880 48 H 4.613697 3.486326 4.916952 3.333113 5.240338 6 7 8 9 10 6 N 0.000000 7 N 2.262657 0.000000 8 N 4.436358 6.398700 0.000000 9 N 9.100650 11.175400 7.627137 0.000000 10 C 1.319702 1.359452 5.716806 9.863411 0.000000 11 C 2.204624 1.319010 5.631344 11.256511 2.085751 12 C 2.431244 3.600221 3.344630 9.973146 3.468415 13 C 3.306399 4.366748 2.962389 9.985092 4.271136 14 C 4.622076 5.864342 2.476477 10.042638 5.717526 15 C 5.742153 6.868065 3.183297 10.375421 6.750396 16 C 4.726281 6.417833 1.301855 8.886873 5.984804 17 C 6.033312 8.042604 2.304956 7.760759 7.351805 18 C 5.232256 7.346784 1.379420 6.863855 6.534449 19 C 8.173191 10.307380 6.484846 1.159361 9.022243 20 C 5.595402 7.824871 2.463135 5.389185 6.814818 21 C 6.471189 8.728870 3.725671 4.831377 7.652922 22 C 7.183333 9.437137 4.870685 3.508392 8.254197 23 C 7.121594 9.322955 5.081265 2.595482 8.092748 24 C 6.330711 8.476951 4.247765 3.511528 7.298082 25 C 5.517727 7.689087 2.868514 4.834471 6.619216 26 C 4.024358 4.287845 4.429073 11.333681 4.617049 27 C 4.372404 4.324826 5.201040 11.518758 4.693332 28 C 5.442108 4.869275 6.552411 12.836617 5.519307 29 C 6.135280 5.351742 7.218083 13.914626 6.206446 30 C 5.893339 5.317978 6.687382 13.771200 6.148727 31 C 4.906095 4.807207 5.354903 12.545106 5.404234 32 H 2.098215 2.150215 6.342831 9.564064 1.080493 33 H 3.232649 2.146600 6.114358 12.199560 3.145695 34 H 3.202206 4.927486 1.966911 8.146783 4.305313 35 H 5.104498 6.116497 3.317560 10.935919 6.145208 36 H 6.901416 8.940266 3.346977 7.715096 8.209295 37 H 6.826959 9.047460 4.063644 5.635264 8.037881 38 H 7.997726 10.237910 5.828313 3.487421 9.038822 39 H 6.603329 8.626114 4.888806 3.493186 7.444626 40 H 5.139266 7.188634 2.523430 5.649311 6.209808 41 H 4.155195 4.373028 4.953603 10.722334 4.479367 42 H 7.073290 6.061276 8.293259 14.919011 7.018096 43 H 6.690723 6.008225 7.443066 14.676163 6.926354 44 H 3.255779 3.979192 4.044516 10.890373 4.123811 45 H 2.502201 4.191018 2.731032 9.126963 3.740115 46 H 5.628938 6.876465 3.004076 9.653254 6.615557 47 H 6.645638 7.868869 3.484537 10.566714 7.719458 48 H 6.080888 6.860948 4.186639 11.334660 6.941925 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335063 1.553697 0.000000 14 C 4.762303 2.551282 1.564314 0.000000 15 C 5.832542 3.921636 2.558870 1.535388 0.000000 16 C 5.436226 2.965929 2.521939 1.506183 2.487802 17 C 7.210483 4.769517 4.812007 3.916854 4.686991 18 C 6.649007 4.352020 4.261474 3.669976 4.361559 19 C 10.301121 8.900615 8.905057 8.915014 9.277686 20 C 7.345695 5.317527 5.269158 4.933201 5.495967 21 C 8.312683 6.334479 6.497542 6.138747 6.788604 22 C 9.181230 7.409101 7.562010 7.335805 7.902933 23 C 9.185224 7.609013 7.601138 7.532394 7.942888 24 C 8.317219 6.786423 6.583918 6.592442 6.877408 25 C 7.354798 5.599125 5.334698 5.232540 5.566751 26 C 3.216494 2.511380 1.526214 2.538020 3.006592 27 C 3.576579 3.563398 2.531936 3.630135 3.686201 28 C 4.216961 4.698324 3.806013 4.781089 4.692864 29 C 4.543143 5.059323 4.349489 5.134528 5.135777 30 C 4.259495 4.380688 3.848675 4.428376 4.669321 31 C 3.604058 3.107276 2.563103 3.124890 3.632404 32 H 3.128631 4.454074 5.201112 6.624741 7.603785 33 H 1.080630 2.860855 3.519096 4.817743 5.829466 34 H 4.300695 2.633957 1.925160 2.514955 3.107327 35 H 4.893999 2.756408 2.167185 1.092588 2.155760 36 H 8.136179 5.727794 5.871018 4.953766 5.687169 37 H 8.550345 6.477469 6.781751 6.302590 7.069204 38 H 10.009028 8.260526 8.517902 8.265967 8.884872 39 H 8.570463 7.253267 6.931588 7.069117 7.214418 40 H 6.821123 5.133815 4.631685 4.609508 4.785522 41 H 3.857988 3.799341 2.721941 3.871884 3.835798 42 H 5.366798 6.103510 5.432285 6.186884 6.105108 43 H 4.927957 5.063778 4.697641 5.102186 5.382946 44 H 2.751287 1.090912 2.188847 2.817121 4.234470 45 H 3.312665 1.090596 2.180959 2.755738 4.191780 46 H 5.994962 4.213035 2.775183 2.167291 1.091780 47 H 6.796057 4.718854 3.511426 2.173522 1.092623 48 H 5.799541 4.243871 2.822648 2.173362 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365921 0.000000 19 C 7.736851 6.615134 5.704507 0.000000 20 C 3.596090 2.537542 1.474781 4.229831 0.000000 21 C 4.716971 3.036159 2.503731 3.720635 1.399604 22 C 5.972831 4.412447 3.775676 2.454071 2.420638 23 C 6.317495 5.203856 4.268399 1.436123 2.793710 24 C 5.537294 4.937720 3.764167 2.455453 2.420118 25 C 4.154436 3.755273 2.486271 3.722423 1.399142 26 C 3.866659 6.242891 5.754602 10.281933 6.760428 27 C 4.885331 7.247002 6.567724 10.532134 7.383027 28 C 6.141387 8.539970 7.921661 11.870664 8.765000 29 C 6.585687 8.989287 8.557549 12.909188 9.551807 30 C 5.872032 8.206556 7.956215 12.714929 9.086092 31 C 4.524482 6.840052 6.597474 11.468016 7.751219 32 H 6.774313 7.957667 7.052821 8.817734 7.121522 33 H 5.701603 7.617284 7.188101 11.214163 8.035739 34 H 2.487015 4.230340 3.210603 7.090605 3.800868 35 H 2.119608 4.263434 4.327903 9.794823 5.699087 36 H 3.490988 1.079657 2.207286 6.609285 2.937692 37 H 4.822161 2.755154 2.728329 4.586165 2.159835 38 H 6.860847 5.079862 4.649978 2.672733 3.404139 39 H 6.179325 5.874422 4.633323 2.675162 3.403463 40 H 3.774522 4.019700 2.683994 4.596742 2.149218 41 H 4.908723 7.154299 6.300288 9.778806 6.928992 42 H 7.651466 10.057414 9.635872 13.929377 10.624340 43 H 6.513394 8.760483 8.651377 13.601946 9.856083 44 H 3.364974 5.100286 4.956977 9.801735 6.065850 45 H 2.568513 3.917461 3.500314 8.041178 4.420146 46 H 2.772272 4.813578 4.207725 8.592660 5.106709 47 H 2.698929 4.504240 4.415920 9.460118 5.607702 48 H 3.440132 5.718206 5.414468 10.252842 6.540390 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408037 1.399153 0.000000 24 C 2.786653 2.423849 1.398578 0.000000 25 C 2.412623 2.787742 2.408692 1.386186 0.000000 26 C 8.013330 9.053791 9.017376 7.926551 6.721300 27 C 8.694418 9.601425 9.366909 8.164310 7.084933 28 C 10.077647 10.985412 10.729307 9.507182 8.451332 29 C 10.826225 11.833639 11.705041 10.538839 9.401713 30 C 10.295036 11.402327 11.435761 10.363481 9.137730 31 C 8.936945 10.068065 10.160363 9.137819 7.880386 32 H 7.866691 8.298159 8.033178 7.295508 6.809957 33 H 9.035085 9.989333 10.047207 9.157407 8.112798 34 H 5.114247 5.997724 5.838522 4.730255 3.554155 35 H 6.792624 8.061668 8.388940 7.537098 6.164104 36 H 2.942390 4.260626 5.270318 5.276454 4.277070 37 H 1.084685 2.134239 3.386447 3.871060 3.400015 38 H 2.148074 1.083981 2.155239 3.405048 3.871686 39 H 3.870661 3.405178 2.154719 1.084021 2.148198 40 H 3.393440 3.871318 3.392268 2.143892 1.083593 41 H 8.259306 9.051449 8.684867 7.429721 6.452009 42 H 11.904647 12.901147 12.745059 11.559494 10.443912 43 H 11.017385 12.176829 12.294167 11.268706 10.010346 44 H 7.000582 8.155006 8.480602 7.728955 6.503490 45 H 5.335906 6.428329 6.731717 6.032325 4.856110 46 H 6.466315 7.451909 7.321355 6.158979 4.928269 47 H 6.815234 7.969935 8.110046 7.133881 5.819023 48 H 7.846048 8.947736 8.940599 7.825845 6.543788 26 27 28 29 30 26 C 0.000000 27 C 1.393486 0.000000 28 C 2.406102 1.385615 0.000000 29 C 2.823776 2.428192 1.385285 0.000000 30 C 2.442393 2.786108 2.382126 1.390365 0.000000 31 C 1.394685 2.379185 2.721810 2.393474 1.384084 32 H 5.593582 5.534388 6.330521 7.105643 7.152874 33 H 3.019811 3.470007 3.845184 3.858364 3.447612 34 H 3.197830 3.606703 4.991611 5.875739 5.636252 35 H 2.754184 4.036323 4.995205 5.050255 4.094289 36 H 7.295979 8.321781 9.609454 10.027799 9.200231 37 H 8.305068 9.126348 10.494363 11.127882 10.472523 38 H 10.023837 10.615965 12.000494 12.818268 12.341287 39 H 8.158840 8.213208 9.504274 10.629232 10.594863 40 H 5.918583 6.168078 7.513207 8.512944 8.339931 41 H 2.144859 1.081633 2.146940 3.403002 3.867633 42 H 3.906732 3.403308 2.146098 1.083175 2.163150 43 H 3.409241 3.869080 3.379068 2.163227 1.083493 44 H 2.740179 3.975953 4.909021 4.966068 4.040689 45 H 3.460739 4.470276 5.690249 6.117327 5.424882 46 H 3.333196 3.681663 4.778920 5.486038 5.257799 47 H 4.013762 4.746825 5.674687 6.000362 5.437267 48 H 2.671067 3.207085 3.963352 4.282181 3.889792 31 32 33 34 35 31 C 0.000000 32 H 6.445932 0.000000 33 H 2.996513 4.159737 0.000000 34 H 4.437082 4.940123 4.869725 0.000000 35 H 2.818420 7.125884 4.747609 3.513634 0.000000 36 H 7.836512 8.765789 8.550680 5.269014 5.208832 37 H 9.093237 8.317931 9.210067 5.642254 6.802833 38 H 10.992921 9.038534 10.823488 7.017087 8.929195 39 H 9.444467 7.353152 9.433087 5.014683 8.076493 40 H 7.139831 6.469194 7.534995 2.781724 5.624287 41 H 3.366506 5.177428 4.032978 3.162781 4.519458 42 H 3.386876 7.870683 4.620507 6.928488 6.058374 43 H 2.134824 7.948904 3.989436 6.558166 4.566273 44 H 2.807682 5.157422 2.724672 3.622855 2.577281 45 H 4.108360 4.585926 3.808675 2.526588 3.065614 46 H 4.264075 7.361907 6.146349 2.675837 3.060783 47 H 4.441069 8.569699 6.762617 3.924979 2.517523 48 H 3.087250 7.838005 5.632252 3.766544 2.474362 36 37 38 39 40 36 H 0.000000 37 H 2.338928 0.000000 38 H 4.728206 2.460335 0.000000 39 H 6.286944 4.955019 4.298846 0.000000 40 H 4.741846 4.295192 4.955269 2.475050 0.000000 41 H 8.230009 8.803041 10.088263 7.376079 5.490714 42 H 11.091926 12.211035 13.890087 11.609644 9.535618 43 H 9.704503 11.110617 13.083692 11.552928 9.254520 44 H 5.990943 6.998247 8.950612 8.256182 6.085165 45 H 4.823687 5.433683 7.239530 6.611022 4.565612 46 H 5.824998 6.905026 8.480418 6.379209 4.037564 47 H 5.396736 7.009150 8.906363 7.543332 5.144510 48 H 6.716242 8.127395 9.939385 8.087591 5.699699 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521476 0.000000 44 H 4.457454 5.962416 4.521249 0.000000 45 H 4.539026 7.172131 6.078903 1.773603 0.000000 46 H 3.520106 6.447630 6.092923 4.761682 4.400309 47 H 4.914577 6.921799 6.018944 4.921173 4.846930 48 H 3.562691 5.185025 4.589809 4.430082 4.751003 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773420 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329295 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5986714236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562215237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000125 0.000005 -0.000008 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3515 3344. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3665 3664. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001266 0.000000041 -0.000000369 2 9 0.000000865 0.000000444 0.000000100 3 9 0.000000649 0.000000995 -0.000000119 4 8 0.000001708 0.000000526 -0.000001747 5 7 0.000002431 0.000003270 -0.000000046 6 7 -0.000001520 -0.000001331 0.000001222 7 7 0.000001108 0.000001596 0.000000471 8 7 -0.000002093 0.000001111 -0.000000726 9 7 -0.000000459 -0.000001609 -0.000001637 10 6 -0.000001800 -0.000000448 -0.000001326 11 6 0.000001445 -0.000002815 0.000001487 12 6 -0.000000088 -0.000000620 0.000002393 13 6 -0.000000631 -0.000000601 -0.000000309 14 6 -0.000000246 -0.000000250 0.000000974 15 6 0.000000436 0.000000870 -0.000000788 16 6 0.000000916 -0.000001321 0.000001682 17 6 0.000001336 -0.000000021 -0.000000810 18 6 -0.000001439 -0.000000563 0.000000387 19 6 0.000000844 -0.000002062 -0.000000489 20 6 -0.000000191 -0.000000917 -0.000001318 21 6 -0.000000565 -0.000001156 0.000001073 22 6 0.000001713 -0.000002112 -0.000000435 23 6 -0.000002355 -0.000000256 0.000000638 24 6 0.000000707 -0.000001436 -0.000000310 25 6 -0.000000419 -0.000000312 -0.000002208 26 6 -0.000001693 0.000001945 0.000002191 27 6 0.000002081 0.000000577 -0.000001652 28 6 -0.000000258 0.000000127 0.000001052 29 6 -0.000001582 0.000001874 0.000000542 30 6 0.000000510 0.000000818 -0.000000271 31 6 -0.000000493 0.000001223 0.000001342 32 1 0.000000983 -0.000000775 0.000000671 33 1 -0.000000005 0.000000896 0.000000684 34 1 -0.000000880 0.000000026 -0.000000027 35 1 -0.000000109 0.000001561 0.000000006 36 1 -0.000000490 -0.000000317 0.000000621 37 1 -0.000000441 -0.000000559 -0.000000579 38 1 -0.000000198 -0.000001158 -0.000001114 39 1 -0.000000225 -0.000001240 -0.000001673 40 1 -0.000000166 -0.000000515 -0.000000471 41 1 0.000000331 0.000000023 -0.000000194 42 1 -0.000000357 0.000001371 0.000000584 43 1 0.000000730 0.000001371 0.000000648 44 1 0.000000809 0.000000835 0.000000527 45 1 -0.000000104 -0.000000616 -0.000000008 46 1 -0.000000777 0.000000680 -0.000000294 47 1 -0.000000681 0.000000422 -0.000000322 48 1 -0.000000604 0.000000407 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003083 RMS 0.000000562 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 DE= -1.14D-09 DEPred=-1.35D-09 R= 8.49D-01 Trust test= 8.49D-01 RLast= 3.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00000 0.00238 0.00426 0.00474 0.00484 Eigenvalues --- 0.00687 0.00754 0.00865 0.01006 0.01422 Eigenvalues --- 0.01582 0.01663 0.01692 0.01844 0.01884 Eigenvalues --- 0.01930 0.01990 0.02066 0.02101 0.02127 Eigenvalues --- 0.02162 0.02202 0.02237 0.02342 0.02380 Eigenvalues --- 0.02458 0.02520 0.02549 0.02688 0.02866 Eigenvalues --- 0.03154 0.03369 0.03630 0.04363 0.04575 Eigenvalues --- 0.04856 0.04981 0.05021 0.05322 0.05372 Eigenvalues --- 0.05504 0.05701 0.05921 0.06402 0.06964 Eigenvalues --- 0.07132 0.08004 0.08163 0.08851 0.10472 Eigenvalues --- 0.11746 0.11963 0.12583 0.13358 0.13989 Eigenvalues --- 0.14342 0.14706 0.14800 0.15007 0.15181 Eigenvalues --- 0.15370 0.15559 0.15713 0.15964 0.16112 Eigenvalues --- 0.16523 0.17237 0.17309 0.18211 0.18865 Eigenvalues --- 0.19523 0.20179 0.20784 0.21261 0.21573 Eigenvalues --- 0.22084 0.22180 0.22656 0.23193 0.23594 Eigenvalues --- 0.23772 0.24315 0.24848 0.25986 0.26872 Eigenvalues --- 0.27054 0.28020 0.28851 0.29815 0.30295 Eigenvalues --- 0.30824 0.31334 0.31528 0.32883 0.33451 Eigenvalues --- 0.33804 0.34050 0.34379 0.34722 0.34767 Eigenvalues --- 0.34936 0.35055 0.35228 0.35567 0.35586 Eigenvalues --- 0.35657 0.35878 0.36141 0.36441 0.36838 Eigenvalues --- 0.37430 0.37931 0.38205 0.39371 0.39659 Eigenvalues --- 0.39941 0.40885 0.41620 0.43118 0.43385 Eigenvalues --- 0.44780 0.45123 0.45862 0.46816 0.47074 Eigenvalues --- 0.47727 0.48408 0.48863 0.49381 0.49778 Eigenvalues --- 0.51137 0.51419 0.52602 0.54348 0.58135 Eigenvalues --- 0.59704 0.63723 1.23812 Eigenvalue 1 is 4.41D-11 Eigenvector: D75 D76 D58 D91 D59 1 -0.24329 -0.21718 -0.18065 0.16844 -0.16629 D61 D66 D92 D57 D11 1 -0.16413 0.15896 0.15429 -0.15325 0.15094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 244 243 242 241 240 RFO step: Lambda=-1.63284642D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.06891 0.00410 0.07809 0.66591 0.18298 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 3.27946 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24841 R3 2.56285 0.00000 0.00000 -0.00001 -0.00002 2.56283 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00001 2.64896 R6 1.83714 0.00000 0.00000 -0.00001 -0.00001 1.83713 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 0.00000 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 -0.00001 -0.00001 2.56898 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49256 R13 2.46015 0.00000 0.00000 0.00000 -0.00001 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 -0.00001 -0.00001 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00001 0.00001 2.04210 R18 2.93606 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00001 0.00001 2.06153 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84627 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06316 R27 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R28 2.06417 0.00000 0.00000 0.00000 -0.00001 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 0.00000 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63331 0.00000 0.00001 0.00001 0.00002 2.63332 R44 2.63557 0.00000 0.00000 -0.00001 -0.00001 2.63556 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00001 0.00002 2.61782 R48 2.62741 0.00000 0.00000 0.00000 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00001 0.00000 2.04691 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 -0.00001 0.00001 0.00001 1.86725 A3 1.91281 0.00000 0.00000 -0.00001 0.00000 1.91281 A4 2.10682 0.00000 -0.00001 0.00001 0.00000 2.10682 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78504 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 -0.00001 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00001 2.01128 A10 2.12195 0.00000 0.00000 -0.00001 -0.00001 2.12194 A11 2.14994 0.00000 0.00000 0.00001 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00001 1.92926 A13 2.14404 0.00000 0.00000 -0.00001 -0.00001 2.14403 A14 2.20988 0.00000 0.00000 0.00001 0.00000 2.20989 A15 1.95484 0.00000 0.00000 0.00000 0.00001 1.95485 A16 1.90603 0.00000 -0.00001 -0.00001 -0.00001 1.90601 A17 1.85571 0.00000 0.00001 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00001 0.00001 1.91803 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 -0.00001 -0.00001 1.91665 A22 1.92922 0.00000 0.00000 0.00001 0.00001 1.92923 A23 1.86681 0.00000 0.00000 -0.00001 -0.00001 1.86680 A24 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A25 1.90681 0.00000 0.00000 0.00002 0.00001 1.90682 A26 1.92700 0.00000 0.00001 -0.00001 0.00000 1.92700 A27 1.94219 0.00000 0.00000 -0.00001 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00001 1.92729 A29 1.88482 0.00000 -0.00001 0.00001 0.00000 1.88482 A30 1.91555 0.00000 0.00000 0.00001 0.00001 1.91556 A31 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90361 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 -0.00001 -0.00001 1.92020 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92803 0.00000 0.00000 0.00001 0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89995 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 -0.00001 2.14170 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99304 A46 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08163 A47 2.20844 0.00000 0.00001 0.00000 0.00001 2.20845 A48 2.11428 0.00000 0.00000 0.00001 0.00001 2.11429 A49 2.09035 0.00000 0.00000 -0.00001 -0.00001 2.09034 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 0.00000 -0.00001 -0.00001 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00001 2.09279 A57 2.09239 0.00000 0.00001 -0.00001 0.00000 2.09239 A58 2.09504 0.00000 -0.00001 0.00001 0.00001 2.09505 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00001 0.00001 2.09273 A62 2.10036 0.00000 -0.00001 -0.00001 -0.00001 2.10034 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00001 0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 -0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00001 0.00000 2.07572 A74 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00001 0.00001 2.08111 A79 2.11989 0.00000 0.00000 -0.00001 -0.00001 2.11988 A80 2.08219 0.00000 0.00000 0.00000 0.00001 2.08220 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 -0.00003 -0.00002 3.14007 A85 3.14382 0.00000 0.00000 0.00001 0.00001 3.14383 D1 -0.00064 0.00000 0.00000 -0.00001 -0.00001 -0.00065 D2 3.12911 0.00000 0.00001 -0.00001 0.00000 3.12911 D3 0.00840 0.00000 0.00000 0.00001 0.00001 0.00841 D4 -3.11024 0.00000 0.00000 -0.00001 -0.00002 -3.11025 D5 1.21049 0.00000 0.00001 0.00000 0.00001 1.21050 D6 -0.90693 0.00000 0.00001 0.00000 0.00001 -0.90692 D7 -3.00545 0.00000 0.00001 0.00001 0.00002 -3.00543 D8 0.00667 0.00000 0.00000 -0.00001 -0.00001 0.00666 D9 3.08191 0.00000 -0.00001 -0.00001 -0.00002 3.08189 D10 -0.00844 0.00000 -0.00001 0.00001 0.00000 -0.00843 D11 3.13697 0.00000 0.00001 0.00003 0.00004 3.13701 D12 -3.07603 0.00000 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0.00005 0.00002 0.30349 D68 -2.85114 0.00000 -0.00002 0.00004 0.00003 -2.85112 D69 -0.01440 0.00000 0.00000 -0.00001 -0.00001 -0.01441 D70 3.13976 0.00000 0.00000 0.00001 0.00001 3.13977 D71 3.10201 0.00000 0.00001 0.00001 0.00002 3.10202 D72 -0.02701 0.00000 0.00000 0.00003 0.00003 -0.02698 D73 2.82942 0.00000 0.00002 -0.00001 0.00000 2.82943 D74 -0.31146 0.00000 0.00003 -0.00001 0.00002 -0.31145 D75 -0.32532 0.00000 0.00002 -0.00004 -0.00001 -0.32533 D76 2.81698 0.00000 0.00003 -0.00003 0.00000 2.81698 D77 3.12942 0.00000 0.00002 -0.00001 0.00001 3.12944 D78 -0.03279 0.00000 0.00001 -0.00002 -0.00001 -0.03280 D79 -0.01287 0.00000 0.00001 -0.00001 0.00000 -0.01287 D80 3.10810 0.00000 0.00000 -0.00002 -0.00002 3.10808 D81 -3.13302 0.00000 -0.00001 0.00001 -0.00001 -3.13303 D82 0.00339 0.00000 -0.00001 0.00002 0.00001 0.00340 D83 0.00927 0.00000 0.00000 0.00001 0.00000 0.00927 D84 -3.13751 0.00000 0.00000 0.00002 0.00002 -3.13749 D85 0.00729 0.00000 -0.00001 0.00000 0.00000 0.00728 D86 3.13870 0.00000 -0.00001 -0.00003 -0.00004 3.13866 D87 -3.11393 0.00000 0.00000 0.00001 0.00002 -3.11391 D88 0.01748 0.00000 0.00000 -0.00002 -0.00002 0.01746 D89 3.14011 0.00000 -0.00001 0.00001 0.00000 3.14011 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D91 0.00865 0.00000 0.00000 0.00004 0.00004 0.00869 D92 -3.12944 0.00000 0.00000 0.00003 0.00003 -3.12941 D93 3.13953 0.00000 0.00001 -0.00001 0.00000 3.13953 D94 0.00018 0.00000 0.00001 -0.00001 0.00000 0.00018 D95 -0.00557 0.00000 0.00001 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00001 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00016 D98 -3.13653 0.00000 -0.00001 -0.00002 -0.00002 -3.13655 D99 3.13919 0.00000 0.00000 0.00000 -0.00001 3.13919 D100 0.00281 0.00000 0.00000 -0.00002 -0.00002 0.00279 D101 -3.10663 0.00000 -0.00001 0.00000 -0.00001 -3.10663 D102 0.02492 0.00000 0.00000 -0.00001 -0.00001 0.02492 D103 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D104 3.13224 0.00000 0.00000 0.00001 0.00001 3.13225 D105 -0.02620 0.00000 0.00000 0.00002 0.00003 -0.02617 D106 3.10458 0.00000 0.00001 0.00001 0.00002 3.10460 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00184 0.00000 0.00001 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 -0.00001 -0.00003 -0.00004 3.14065 D110 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00092 D111 0.00922 0.00000 -0.00001 -0.00003 -0.00004 0.00919 D112 -3.13053 0.00000 -0.00001 -0.00001 -0.00001 -3.13054 D113 -3.14121 0.00000 0.00001 0.00002 0.00003 -3.14118 D114 -0.00109 0.00000 0.00001 0.00001 0.00002 -0.00107 D115 -0.00146 0.00000 0.00000 0.00000 0.00001 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14134 0.00000 -0.00001 -0.00002 -0.00003 3.14131 D119 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13974 D120 0.00124 0.00000 -0.00001 -0.00001 -0.00002 0.00122 D121 3.13231 0.00000 0.00000 -0.00002 -0.00002 3.13229 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00870 0.00000 0.00001 0.00001 0.00001 -0.00869 D124 -3.13968 0.00000 0.00000 0.00002 0.00002 -3.13966 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.841979D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988539 7.925088 6.666736 2 9 0 -2.032044 10.800227 2.837388 3 9 0 2.387634 9.510018 -0.021449 4 8 0 1.075914 8.398700 4.442624 5 7 0 1.120340 11.153827 5.092973 6 7 0 2.125808 10.890953 5.957528 7 7 0 2.739740 12.499704 4.489661 8 7 0 -0.505163 7.357832 6.483486 9 7 0 3.779309 4.284815 11.994635 10 6 0 3.068389 11.722566 5.555562 11 6 0 1.508216 12.107784 4.225980 12 6 0 -0.107242 10.392689 5.135238 13 6 0 -0.066057 9.168033 4.179984 14 6 0 -1.360508 8.308960 4.362947 15 6 0 -1.357716 7.090998 3.428077 16 6 0 -1.491127 7.853085 5.792534 17 6 0 -2.205397 7.240629 8.035354 18 6 0 -0.886404 7.012502 7.763409 19 6 0 2.993035 4.750039 11.280878 20 6 0 0.113062 6.438023 8.683196 21 6 0 -0.104050 6.415713 10.065679 22 6 0 0.834627 5.860832 10.920537 23 6 0 2.016631 5.324487 10.398216 24 6 0 2.249180 5.351303 9.019364 25 6 0 1.301636 5.904991 8.172541 26 6 0 0.048614 9.657471 2.738934 27 6 0 1.174538 9.344497 1.979875 28 6 0 1.292224 9.826274 0.686058 29 6 0 0.322382 10.622693 0.099406 30 6 0 -0.806450 10.941904 0.845697 31 6 0 -0.921965 10.458238 2.137367 32 1 0 4.026203 11.775203 6.052840 33 1 0 0.868639 12.478541 3.437786 34 1 0 0.945614 7.984827 5.312590 35 1 0 -2.220468 8.939550 4.125074 36 1 0 -2.753255 7.027809 8.941015 37 1 0 -1.004658 6.851712 10.484433 38 1 0 0.662281 5.848806 11.990661 39 1 0 3.167313 4.937743 8.617984 40 1 0 1.476158 5.923352 7.103251 41 1 0 1.956047 8.733179 2.410533 42 1 0 0.450915 10.982894 -0.914008 43 1 0 -1.596935 11.561108 0.438668 44 1 0 -0.943531 11.046122 4.882768 45 1 0 -0.223636 10.055674 6.165901 46 1 0 -0.469876 6.482219 3.610012 47 1 0 -2.246617 6.478307 3.596304 48 1 0 -1.352172 7.411086 2.383732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883156 0.000000 3 F 8.726228 5.419515 0.000000 4 O 4.657334 4.243055 4.783679 0.000000 5 N 5.457506 3.892328 5.519553 2.831193 0.000000 6 N 5.954484 5.199157 6.141963 3.099765 1.351859 7 N 7.647218 5.328053 5.423313 4.425920 2.190394 8 N 2.553921 5.241706 7.437363 2.783582 4.357220 9 N 9.351035 12.652177 13.176714 9.014725 10.093878 10 C 7.234772 5.852657 6.038365 4.031957 2.081429 11 C 6.608558 4.021359 5.055930 3.740471 1.346164 12 C 4.091016 3.025072 5.796114 2.419828 1.445017 13 C 4.033578 2.886472 4.877458 1.401767 2.486859 14 C 2.846978 2.997448 5.891862 2.439375 3.844582 15 C 3.720779 3.816020 5.637246 2.943117 5.041748 16 C 1.735412 4.208459 7.182800 2.951212 4.266620 17 C 1.718986 6.302352 9.547677 5.001583 5.918720 18 C 2.540566 6.318626 8.806868 4.098762 5.320603 19 C 8.194539 11.539008 12.278702 7.984348 9.099761 20 C 3.987155 7.602879 9.506927 4.770093 6.011914 21 C 4.706517 8.671177 10.841280 6.078100 6.976866 22 C 6.080507 9.897106 11.638533 6.961490 7.877685 23 C 6.763046 10.175540 11.235023 6.767925 7.932852 24 C 6.292292 9.286360 9.952406 5.622253 7.096486 25 C 4.975323 7.971236 9.017598 4.492417 6.088258 26 C 5.258619 2.375862 3.621115 2.354232 2.988173 27 C 6.427487 3.624450 2.346125 2.639960 3.601110 28 C 7.596574 4.077690 1.341831 4.024493 4.605740 29 C 7.833842 3.615436 2.349026 4.937357 5.084737 30 C 6.909934 2.342858 3.606164 4.790518 4.668703 31 C 5.585943 1.356194 4.063626 3.680682 3.659298 32 H 8.025389 6.927631 6.686776 4.764219 3.122739 33 H 6.785122 3.404582 4.804767 4.206871 2.134916 34 H 4.161111 4.787436 5.732155 0.972168 3.181402 35 H 2.842377 2.270629 6.225247 3.355517 4.123209 36 H 2.456178 7.211487 10.626188 6.064437 6.843697 37 H 4.434268 8.667386 11.355518 6.574603 7.217454 38 H 6.781122 10.749807 12.675650 7.977839 8.713849 39 H 7.115203 9.737419 9.805784 5.812556 7.433405 40 H 4.912333 7.368105 8.028469 3.656020 5.614775 41 H 6.573980 4.512179 2.589263 2.239621 3.708562 42 H 8.868353 4.502379 2.591700 5.980149 6.046583 43 H 7.344796 2.553843 4.505050 5.759914 5.404814 44 H 4.135875 2.330001 6.124347 3.358680 2.077342 45 H 3.526319 3.860530 6.737935 2.721044 2.040437 46 H 4.215340 4.656448 5.524531 2.599155 5.152852 47 H 3.474360 4.393289 6.614808 3.929806 5.952890 48 H 4.613677 3.486302 4.916967 3.333168 5.240363 6 7 8 9 10 6 N 0.000000 7 N 2.262658 0.000000 8 N 4.436394 6.398717 0.000000 9 N 9.100648 11.175408 7.627116 0.000000 10 C 1.319702 1.359448 5.716837 9.863427 0.000000 11 C 2.204621 1.319008 5.631347 11.256496 2.085743 12 C 2.431243 3.600221 3.344618 9.973100 3.468411 13 C 3.306417 4.366742 2.962392 9.985060 4.271137 14 C 4.622096 5.864335 2.476479 10.042615 5.717531 15 C 5.742188 6.868057 3.183327 10.375432 6.750409 16 C 4.726319 6.417849 1.301851 8.886850 5.984833 17 C 6.033371 8.042648 2.304956 7.760763 7.351866 18 C 5.232305 7.346818 1.379420 6.863849 6.534499 19 C 8.173186 10.307381 6.484824 1.159357 9.022253 20 C 5.595444 7.824905 2.463122 5.389183 6.814869 21 C 6.471240 8.728921 3.725665 4.831363 7.652987 22 C 7.183365 9.437173 4.870674 3.508371 8.254245 23 C 7.121600 9.322964 5.081244 2.595478 8.092769 24 C 6.330702 8.476939 4.247734 3.511542 7.298083 25 C 5.517732 7.689082 2.868479 4.834484 6.619227 26 C 4.024370 4.287831 4.429072 11.333645 4.617039 27 C 4.372432 4.324837 5.201033 11.518707 4.693338 28 C 5.442131 4.869284 6.552402 12.836560 5.519307 29 C 6.135299 5.351741 7.218076 13.914579 6.206442 30 C 5.893348 5.317958 6.687377 13.771159 6.148711 31 C 4.906097 4.807177 5.354903 12.545073 5.404212 32 H 2.098210 2.150214 6.342863 9.564089 1.080493 33 H 3.232647 2.146604 6.114350 12.199541 3.145691 34 H 3.202245 4.927496 1.966946 8.146756 4.305334 35 H 5.104506 6.116477 3.317561 10.935898 6.145200 36 H 6.901474 8.940312 3.346980 7.715115 8.209359 37 H 6.827017 9.047520 4.063647 5.635247 8.037953 38 H 7.997741 10.237933 5.828298 3.487398 9.038855 39 H 6.603293 8.626073 4.888762 3.493225 7.444598 40 H 5.139241 7.188595 2.523386 5.649331 6.209785 41 H 4.155236 4.373061 4.953593 10.722277 4.479392 42 H 7.073310 6.061277 8.293255 14.918965 7.018093 43 H 6.690720 6.008183 7.443072 14.676130 6.926321 44 H 3.255768 3.979185 4.044497 10.890323 4.123800 45 H 2.502198 4.191021 2.731020 9.126912 3.740116 46 H 5.628974 6.876449 3.004130 9.653292 6.615567 47 H 6.645670 7.868867 3.484544 10.566700 7.719471 48 H 6.080940 6.860956 4.186674 11.334686 6.941954 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335054 1.553702 0.000000 14 C 4.762289 2.551281 1.564316 0.000000 15 C 5.832525 3.921638 2.558871 1.535390 0.000000 16 C 5.436232 2.965934 2.521950 1.506188 2.487817 17 C 7.210509 4.769529 4.812020 3.916854 4.686998 18 C 6.649023 4.352016 4.261481 3.669976 4.361582 19 C 10.301101 8.900568 8.905022 8.914989 9.277694 20 C 7.345707 5.317511 5.269151 4.933190 5.495983 21 C 8.312710 6.334477 6.497547 6.138748 6.788626 22 C 9.181243 7.409084 7.562001 7.335798 7.902950 23 C 9.185211 7.608972 7.601108 7.532372 7.942897 24 C 8.317187 6.786364 6.583871 6.592405 6.877407 25 C 7.354771 5.599069 5.334654 5.232503 5.566749 26 C 3.216485 2.511395 1.526212 2.538015 3.006571 27 C 3.576602 3.563422 2.531934 3.630127 3.686171 28 C 4.216987 4.698354 3.806011 4.781081 4.692823 29 C 4.543161 5.059355 4.349486 5.134516 5.135723 30 C 4.259491 4.380718 3.848671 4.428365 4.669267 31 C 3.604037 3.107298 2.563101 3.124887 3.632370 32 H 3.128624 4.454067 5.201108 6.624745 7.603798 33 H 1.080633 2.860850 3.519088 4.817719 5.829440 34 H 4.300699 2.633962 1.925163 2.514972 3.107354 35 H 4.893973 2.756405 2.167189 1.092593 2.155758 36 H 8.136205 5.727804 5.871031 4.953766 5.687179 37 H 8.550383 6.477481 6.781769 6.302602 7.069233 38 H 10.009030 8.260500 8.517889 8.265958 8.884890 39 H 8.570402 7.253184 6.931514 7.069061 7.214397 40 H 6.821064 5.133732 4.631617 4.609454 4.785514 41 H 3.858026 3.799362 2.721941 3.871876 3.835776 42 H 5.366818 6.103544 5.432286 6.186875 6.105055 43 H 4.927935 5.063808 4.697642 5.102188 5.382906 44 H 2.751282 1.090915 2.188855 2.817115 4.234464 45 H 3.312666 1.090593 2.180964 2.755745 4.191792 46 H 5.994935 4.213027 2.775164 2.167284 1.091775 47 H 6.796048 4.718859 3.511431 2.173528 1.092627 48 H 5.799540 4.243888 2.822671 2.173370 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.432185 0.000000 18 C 2.226346 1.365920 0.000000 19 C 7.736829 6.615146 5.704505 0.000000 20 C 3.596074 2.537543 1.474777 4.229833 0.000000 21 C 4.716968 3.036176 2.503733 3.720633 1.399605 22 C 5.972823 4.412466 3.775678 2.454064 2.420640 23 C 6.317474 5.203867 4.268397 1.436122 2.793713 24 C 5.537260 4.937721 3.764160 2.455460 2.420118 25 C 4.154399 3.755266 2.486260 3.722433 1.399142 26 C 3.866663 6.242896 5.754604 10.281892 6.760417 27 C 4.885330 7.247002 6.567720 10.532076 7.383009 28 C 6.141385 8.539968 7.921655 11.870599 8.764980 29 C 6.585685 8.989287 8.557545 12.909135 9.551791 30 C 5.872034 8.206562 7.956213 12.714884 9.086079 31 C 4.524490 6.840062 6.597477 11.467979 7.751211 32 H 6.774342 7.957736 7.052878 8.817752 7.121582 33 H 5.701594 7.617286 7.188099 11.214138 8.035737 34 H 2.487049 4.230383 3.210642 7.090575 3.800885 35 H 2.119615 4.263432 4.327900 9.794802 5.699077 36 H 3.490985 1.079658 2.207288 6.609315 2.937702 37 H 4.822169 2.755180 2.728334 4.586165 2.159837 38 H 6.860837 5.079882 4.649976 2.672731 3.404137 39 H 6.179277 5.874415 4.633309 2.675184 3.403461 40 H 3.774471 4.019687 2.683982 4.596754 2.149219 41 H 4.908718 7.154295 6.300281 9.778741 6.928970 42 H 7.651466 10.057416 9.635870 13.929325 10.624326 43 H 6.513410 8.760502 8.651387 13.601912 9.856080 44 H 3.364971 5.100283 4.956960 9.801685 6.065824 45 H 2.568529 3.917488 3.500313 8.041127 4.420129 46 H 2.772297 4.813613 4.207778 8.592693 5.106756 47 H 2.698927 4.504221 4.415916 9.460103 5.607689 48 H 3.440146 5.718206 5.414493 10.252863 6.540413 21 22 23 24 25 21 C 0.000000 22 C 1.385564 0.000000 23 C 2.408037 1.399149 0.000000 24 C 2.786653 2.423849 1.398582 0.000000 25 C 2.412625 2.787746 2.408700 1.386189 0.000000 26 C 8.013331 9.053778 9.017341 7.926498 6.721253 27 C 8.694411 9.601400 9.366860 8.164242 7.084875 28 C 10.077638 10.985384 10.729252 9.507109 8.451270 29 C 10.826223 11.833621 11.704997 10.538774 9.401657 30 C 10.295039 11.402316 11.435724 10.363422 9.137678 31 C 8.936952 10.068059 10.160333 9.137769 7.880341 32 H 7.866766 8.298218 8.033207 7.295517 6.809978 33 H 9.035096 9.989333 10.047187 9.157370 8.112764 34 H 5.114271 5.997728 5.838500 4.730212 3.554123 35 H 6.792626 8.061664 8.388921 7.537065 6.164069 36 H 2.942417 4.260662 5.270347 5.276474 4.277080 37 H 1.084687 2.134245 3.386449 3.871063 3.400018 38 H 2.148070 1.083980 2.155239 3.405050 3.871689 39 H 3.870663 3.405183 2.154731 1.084023 2.148195 40 H 3.393443 3.871323 3.392277 2.143896 1.083594 41 H 8.259292 9.051416 8.684810 7.429647 6.451948 42 H 11.904648 12.901131 12.745016 11.559431 10.443859 43 H 11.017401 12.176831 12.294141 11.268657 10.010303 44 H 7.000571 8.154982 8.480557 7.728894 6.503431 45 H 5.335906 6.428311 6.731673 6.032262 4.856051 46 H 6.466365 7.451954 7.321391 6.159003 4.928297 47 H 6.815227 7.969926 8.110030 7.133857 5.818997 48 H 7.846074 8.947760 8.940619 7.825858 6.543800 26 27 28 29 30 26 C 0.000000 27 C 1.393495 0.000000 28 C 2.406109 1.385612 0.000000 29 C 2.823776 2.428193 1.385293 0.000000 30 C 2.442386 2.786105 2.382130 1.390362 0.000000 31 C 1.394680 2.379190 2.721820 2.393476 1.384084 32 H 5.593566 5.534381 6.330507 7.105628 7.152850 33 H 3.019813 3.470059 3.845250 3.858413 3.447623 34 H 3.197819 3.606673 4.991579 5.875716 5.636237 35 H 2.754184 4.036326 4.995209 5.050253 4.094287 36 H 7.295985 8.321782 9.609454 10.027800 9.200237 37 H 8.305083 9.126356 10.494371 11.127898 10.472544 38 H 10.023820 10.615936 12.000463 12.818247 12.341274 39 H 8.158759 8.213107 9.504165 10.629133 10.594772 40 H 5.918512 6.167997 7.513121 8.512864 8.339853 41 H 2.144870 1.081635 2.146936 3.403004 3.867631 42 H 3.906735 3.403312 2.146109 1.083177 2.163147 43 H 3.409236 3.869076 3.379066 2.163215 1.083491 44 H 2.740205 3.975994 4.909073 4.966122 4.040741 45 H 3.460749 4.470288 5.690266 6.117352 5.424909 46 H 3.333142 3.681587 4.778829 5.485942 5.257710 47 H 4.013758 4.746807 5.674663 6.000332 5.437243 48 H 2.671070 3.207092 3.963339 4.282136 3.889735 31 32 33 34 35 31 C 0.000000 32 H 6.445905 0.000000 33 H 2.996494 4.159736 0.000000 34 H 4.437077 4.940137 4.869730 0.000000 35 H 2.818422 7.125877 4.747568 3.513655 0.000000 36 H 7.836523 8.765864 8.550679 5.269059 5.208829 37 H 9.093259 8.318013 9.210085 5.642293 6.802845 38 H 10.992911 9.038577 10.823476 7.017086 8.929188 39 H 9.444388 7.353130 9.433027 5.014609 8.076441 40 H 7.139761 6.469178 7.534933 2.781659 5.624237 41 H 3.366512 5.177438 4.033044 3.162743 4.519461 42 H 3.386879 7.870668 4.620559 6.928467 6.058373 43 H 2.134827 7.948865 3.989417 6.558160 4.566284 44 H 2.807721 5.157411 2.724656 3.622864 2.577269 45 H 4.108382 4.585924 3.808668 2.526597 3.065623 46 H 4.264012 7.361917 6.146313 2.675858 3.060775 47 H 4.441064 8.569712 6.762599 3.924994 2.517539 48 H 3.087216 7.838035 5.632240 3.766591 2.474351 36 37 38 39 40 36 H 0.000000 37 H 2.338961 0.000000 38 H 4.728243 2.460332 0.000000 39 H 6.286959 4.955024 4.298857 0.000000 40 H 4.741850 4.295195 4.955273 2.475045 0.000000 41 H 8.230007 8.803042 10.088225 7.375971 5.490630 42 H 11.091928 12.211052 13.890069 11.609545 9.535540 43 H 9.704523 11.110652 13.083692 11.552846 9.254451 44 H 5.990936 6.998247 8.950580 8.256100 6.085082 45 H 4.823712 5.433699 7.239504 6.610936 4.565525 46 H 5.825038 6.905083 8.480463 6.379211 4.037585 47 H 5.396718 7.009152 8.906357 7.543292 5.144483 48 H 6.716241 8.127423 9.939407 8.087588 5.699707 41 42 43 44 45 41 H 0.000000 42 H 4.287099 0.000000 43 H 4.950669 2.521459 0.000000 44 H 4.457489 5.962472 4.521301 0.000000 45 H 4.539031 7.172159 6.078937 1.773603 0.000000 46 H 3.520039 6.447534 6.092849 4.761667 4.400317 47 H 4.914558 6.921769 6.018938 4.921175 4.846941 48 H 3.562718 5.184980 4.589757 4.430085 4.751025 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773416 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329274 0.0729437 0.0654506 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5984994579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5560495198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000023 -0.000008 0.000007 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3658. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2342 2306. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3658. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2326 2121. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000088 0.000000141 -0.000001235 2 9 -0.000004752 0.000001617 0.000003390 3 9 -0.000000806 0.000000174 -0.000000729 4 8 -0.000000207 0.000001801 -0.000005745 5 7 0.000004017 0.000002819 0.000001180 6 7 0.000000241 -0.000003177 -0.000001192 7 7 0.000001525 0.000001594 -0.000001128 8 7 -0.000001333 0.000000210 -0.000000015 9 7 0.000006998 -0.000005443 0.000003804 10 6 0.000000414 -0.000001844 0.000003857 11 6 -0.000004963 -0.000000030 -0.000001533 12 6 -0.000002541 0.000002494 -0.000003042 13 6 0.000000335 0.000000402 0.000003725 14 6 -0.000002675 0.000000418 -0.000000239 15 6 -0.000004185 -0.000000676 0.000003172 16 6 -0.000000241 0.000002006 -0.000005365 17 6 0.000000631 0.000001101 0.000001922 18 6 -0.000001091 -0.000002162 -0.000000312 19 6 -0.000006606 0.000001537 -0.000005621 20 6 0.000000951 -0.000000831 0.000001079 21 6 -0.000000098 -0.000000663 0.000000592 22 6 -0.000002233 0.000002408 -0.000000875 23 6 0.000000706 -0.000001893 -0.000004903 24 6 -0.000001317 -0.000000734 -0.000001045 25 6 0.000002843 -0.000001830 0.000001894 26 6 0.000005259 -0.000001213 -0.000000956 27 6 -0.000001235 0.000001369 0.000000932 28 6 -0.000004567 0.000005109 -0.000000189 29 6 0.000004479 -0.000001411 0.000000514 30 6 0.000001310 0.000002680 -0.000001803 31 6 0.000003407 0.000000870 -0.000001265 32 1 0.000001145 0.000000151 0.000000730 33 1 0.000002501 -0.000000508 0.000001296 34 1 -0.000002430 -0.000001584 0.000005371 35 1 0.000002689 0.000000427 0.000001261 36 1 0.000000416 -0.000000771 -0.000000205 37 1 0.000000581 -0.000001737 -0.000000980 38 1 -0.000000154 -0.000002852 -0.000000424 39 1 -0.000000635 -0.000000944 0.000000205 40 1 -0.000000476 -0.000001449 0.000000207 41 1 -0.000000580 0.000001087 -0.000000034 42 1 -0.000000298 0.000000670 0.000002309 43 1 -0.000001317 0.000001316 0.000000773 44 1 0.000000970 -0.000001241 0.000000749 45 1 -0.000000197 -0.000001856 0.000001817 46 1 0.000002103 -0.000001594 -0.000000185 47 1 0.000001558 0.000002303 -0.000000629 48 1 -0.000000228 0.000001739 -0.000001130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006998 RMS 0.000002294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009335 RMS 0.000001366 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 DE= 6.28D-10 DEPred=-2.84D-10 R=-2.21D+00 Trust test=-2.21D+00 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00000 0.00211 0.00320 0.00391 0.00461 Eigenvalues --- 0.00503 0.00716 0.00883 0.01278 0.01459 Eigenvalues --- 0.01561 0.01606 0.01794 0.01824 0.01911 Eigenvalues --- 0.01954 0.02026 0.02072 0.02091 0.02114 Eigenvalues --- 0.02146 0.02227 0.02269 0.02326 0.02375 Eigenvalues --- 0.02403 0.02492 0.02519 0.02620 0.02935 Eigenvalues --- 0.03177 0.03334 0.03706 0.04013 0.04634 Eigenvalues --- 0.04639 0.04962 0.05065 0.05302 0.05400 Eigenvalues --- 0.05505 0.05614 0.05991 0.06423 0.06706 Eigenvalues --- 0.07297 0.07882 0.08346 0.08861 0.10602 Eigenvalues --- 0.11413 0.12213 0.13011 0.13419 0.13907 Eigenvalues --- 0.14231 0.14694 0.14954 0.15027 0.15216 Eigenvalues --- 0.15363 0.15599 0.15756 0.16042 0.16103 Eigenvalues --- 0.16431 0.16921 0.17896 0.18820 0.19301 Eigenvalues --- 0.19598 0.20265 0.20684 0.21427 0.21643 Eigenvalues --- 0.21801 0.22261 0.22558 0.23110 0.23566 Eigenvalues --- 0.23796 0.24114 0.25653 0.25785 0.26767 Eigenvalues --- 0.27580 0.28239 0.28656 0.29786 0.30406 Eigenvalues --- 0.31282 0.31593 0.32275 0.32803 0.33203 Eigenvalues --- 0.33815 0.34039 0.34426 0.34584 0.34707 Eigenvalues --- 0.34942 0.35104 0.35358 0.35489 0.35639 Eigenvalues --- 0.35651 0.35947 0.36231 0.36494 0.36864 Eigenvalues --- 0.37886 0.38041 0.38185 0.39324 0.39880 Eigenvalues --- 0.40010 0.40717 0.41429 0.42079 0.43060 Eigenvalues --- 0.44478 0.45804 0.46038 0.46844 0.47252 Eigenvalues --- 0.47734 0.48410 0.48890 0.49253 0.49700 Eigenvalues --- 0.51159 0.51607 0.53021 0.54529 0.58187 Eigenvalues --- 0.59693 0.62903 1.26814 Eigenvalue 1 is 4.36D-09 Eigenvector: D13 D19 D12 D17 D9 1 0.35163 -0.26766 0.25936 -0.25806 -0.24661 D18 A84 D52 D50 D48 1 -0.23318 0.17988 -0.17766 -0.17698 -0.17447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 245 244 243 242 241 RFO step: Lambda=-8.84432864D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.03186 0.13086 0.02359 0.32329 0.49040 Iteration 1 RMS(Cart)= 0.00003883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24841 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56283 0.00001 0.00001 0.00000 0.00001 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64896 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83713 0.00001 0.00001 0.00000 0.00001 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56898 0.00000 0.00001 0.00000 0.00001 2.56899 R12 2.49256 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00001 0.00001 0.00000 0.00001 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 -0.00001 0.00000 -0.00001 2.04210 R18 2.93607 0.00000 0.00000 0.00000 -0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 -0.00001 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00001 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90147 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84628 R25 2.06470 0.00000 -0.00001 0.00000 -0.00001 2.06469 R26 2.06316 0.00000 0.00001 0.00000 0.00001 2.06316 R27 2.06477 0.00000 -0.00001 0.00000 -0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78692 0.00000 0.00001 0.00000 0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 0.00000 -0.00001 0.00000 -0.00001 2.64293 R40 2.61952 0.00000 -0.00001 0.00000 -0.00001 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63332 R44 2.63556 0.00000 0.00001 0.00000 0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 -0.00001 0.00000 -0.00001 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04691 0.00000 -0.00001 0.00000 -0.00001 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86725 0.00000 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Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.031262D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988512 7.925145 6.666746 2 9 0 -2.032081 10.800180 2.837386 3 9 0 2.387618 9.510098 -0.021477 4 8 0 1.075914 8.398690 4.442607 5 7 0 1.120340 11.153815 5.092953 6 7 0 2.125797 10.890934 5.957518 7 7 0 2.739749 12.499689 4.489661 8 7 0 -0.505160 7.357810 6.483472 9 7 0 3.779323 4.284812 11.994635 10 6 0 3.068382 11.722552 5.555572 11 6 0 1.508226 12.107767 4.225960 12 6 0 -0.107248 10.392681 5.135212 13 6 0 -0.066055 9.168022 4.179966 14 6 0 -1.360498 8.308940 4.362934 15 6 0 -1.357689 7.090956 3.428096 16 6 0 -1.491116 7.853086 5.792523 17 6 0 -2.205371 7.240687 8.035368 18 6 0 -0.886392 7.012505 7.763406 19 6 0 2.993019 4.750033 11.280903 20 6 0 0.113069 6.438019 8.683200 21 6 0 -0.104049 6.415733 10.065683 22 6 0 0.834616 5.860853 10.920552 23 6 0 2.016613 5.324478 10.398240 24 6 0 2.249166 5.351263 9.019391 25 6 0 1.301634 5.904951 8.172558 26 6 0 0.048615 9.657476 2.738920 27 6 0 1.174544 9.344544 1.979859 28 6 0 1.292214 9.826345 0.686048 29 6 0 0.322365 10.622754 0.099409 30 6 0 -0.806474 10.941935 0.845702 31 6 0 -0.921980 10.458237 2.137363 32 1 0 4.026188 11.775199 6.052866 33 1 0 0.868676 12.478510 3.437742 34 1 0 0.945600 7.984820 5.312581 35 1 0 -2.220455 8.939523 4.125051 36 1 0 -2.753225 7.027888 8.941036 37 1 0 -1.004657 6.851741 10.484424 38 1 0 0.662260 5.848820 11.990675 39 1 0 3.167293 4.937677 8.618029 40 1 0 1.476153 5.923274 7.103268 41 1 0 1.956067 8.733237 2.410507 42 1 0 0.450891 10.982965 -0.914000 43 1 0 -1.596983 11.561118 0.438684 44 1 0 -0.943536 11.046108 4.882736 45 1 0 -0.223647 10.055662 6.165876 46 1 0 -0.469859 6.482165 3.610070 47 1 0 -2.246601 6.478284 3.596305 48 1 0 -1.352106 7.411025 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883091 0.000000 3 F 8.726235 5.419515 0.000000 4 O 4.657316 4.243055 4.783706 0.000000 5 N 5.457454 3.892351 5.519529 2.831190 0.000000 6 N 5.954415 5.199173 6.141957 3.099756 1.351858 7 N 7.647164 5.328104 5.423284 4.425918 2.190393 8 N 2.553919 5.241693 7.437397 2.783586 4.357230 9 N 9.351044 12.652179 13.176775 9.014740 10.093889 10 C 7.234706 5.852693 6.038366 4.031957 2.081428 11 C 6.608511 4.021405 5.055881 3.740465 1.346163 12 C 4.090967 3.025069 5.796098 2.419829 1.445020 13 C 4.033556 2.886471 4.877464 1.401765 2.486856 14 C 2.846977 2.997431 5.891877 2.439366 3.844581 15 C 3.720795 3.816030 5.637298 2.943097 5.041746 16 C 1.735411 4.208425 7.182818 2.951203 4.266605 17 C 1.718988 6.302304 9.547698 5.001573 5.918676 18 C 2.540568 6.318603 8.806901 4.098762 5.320595 19 C 8.194541 11.539016 12.278784 7.984378 9.099785 20 C 3.987160 7.602871 9.506979 4.770107 6.011922 21 C 4.706509 8.671156 10.841323 6.078109 6.976861 22 C 6.080500 9.897094 11.638591 6.961509 7.877690 23 C 6.763047 10.175547 11.235104 6.767958 7.932878 24 C 6.292304 9.286385 9.952506 5.622303 7.096533 25 C 4.975340 7.971260 9.017686 4.492463 6.088301 26 C 5.258605 2.375871 3.621111 2.354238 2.988160 27 C 6.427491 3.624454 2.346125 2.639981 3.601077 28 C 7.596573 4.077689 1.341832 4.024515 4.605707 29 C 7.833832 3.615441 2.349018 4.937375 5.084710 30 C 6.909910 2.342864 3.606159 4.790533 4.668688 31 C 5.585913 1.356201 4.063618 3.680688 3.659292 32 H 8.025322 6.927669 6.686795 4.764228 3.122740 33 H 6.785094 3.404645 4.804669 4.206855 2.134918 34 H 4.161077 4.787423 5.732195 0.972175 3.181399 35 H 2.842374 2.270596 6.225238 3.355502 4.123208 36 H 2.456182 7.211434 10.626207 6.064426 6.843648 37 H 4.434247 8.667349 11.355542 6.574600 7.217437 38 H 6.781112 10.749796 12.675709 7.977861 8.713861 39 H 7.115224 9.737467 9.805916 5.812626 7.433475 40 H 4.912360 7.368152 8.028579 3.656090 5.614850 41 H 6.573998 4.512183 2.589265 2.239648 3.708525 42 H 8.868340 4.502383 2.591688 5.980165 6.046556 43 H 7.344754 2.553842 4.505050 5.759924 5.404810 44 H 4.135822 2.329993 6.124314 3.358677 2.077349 45 H 3.526251 3.860516 6.737929 2.721042 2.040443 46 H 4.215338 4.656482 5.524644 2.599153 5.152862 47 H 3.474398 4.393263 6.614850 3.929795 5.952885 48 H 4.613704 3.486334 4.916983 3.333119 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436387 6.398721 0.000000 9 N 9.100647 11.175399 7.627124 0.000000 10 C 1.319702 1.359452 5.716832 9.863414 0.000000 11 C 2.204624 1.319010 5.631356 11.256501 2.085748 12 C 2.431240 3.600223 3.344635 9.973123 3.468412 13 C 3.306407 4.366743 2.962402 9.985075 4.271136 14 C 4.622082 5.864338 2.476477 10.042621 5.717526 15 C 5.742167 6.868064 3.183291 10.375400 6.750402 16 C 4.726288 6.417833 1.301853 8.886861 5.984808 17 C 6.033306 8.042595 2.304955 7.760770 7.351800 18 C 5.232277 7.346801 1.379421 6.863855 6.534470 19 C 8.173199 10.307390 6.484836 1.159361 9.022257 20 C 5.595433 7.824900 2.463133 5.389185 6.814852 21 C 6.471217 8.728901 3.725672 4.831382 7.652956 22 C 7.183354 9.437162 4.870683 3.508399 8.254225 23 C 7.121613 9.322976 5.081258 2.595482 8.092774 24 C 6.330738 8.476976 4.247755 3.511520 7.298115 25 C 5.517760 7.689114 2.868504 4.834466 6.619252 26 C 4.024360 4.287828 4.429086 11.333665 4.617040 27 C 4.372410 4.324802 5.201062 11.518746 4.693321 28 C 5.442114 4.869250 6.552430 12.836605 5.519297 29 C 6.135285 5.351723 7.218097 13.914613 6.206438 30 C 5.893341 5.317963 6.687391 13.771184 6.148719 31 C 4.906093 4.807191 5.354910 12.545089 5.404223 32 H 2.098215 2.150214 6.342859 9.564071 1.080494 33 H 3.232649 2.146601 6.114366 12.199548 3.145692 34 H 3.202234 4.927494 1.966935 8.146772 4.305332 35 H 5.104493 6.116481 3.317561 10.935906 6.145196 36 H 6.901403 8.940252 3.346979 7.715123 8.209283 37 H 6.826983 9.047489 4.063646 5.635276 8.037911 38 H 7.997740 10.237931 5.828310 3.487438 9.038843 39 H 6.603356 8.626137 4.888791 3.493177 7.444659 40 H 5.139303 7.188661 2.523418 5.649303 6.209845 41 H 4.155208 4.373008 4.953633 10.722325 4.479362 42 H 7.073297 6.061260 8.293273 14.919000 7.018091 43 H 6.690722 6.008209 7.443074 14.676147 6.926343 44 H 3.255770 3.979195 4.044512 10.890346 4.123805 45 H 2.502195 4.191024 2.731029 9.126933 3.740113 46 H 5.628959 6.876471 3.004070 9.653230 6.615570 47 H 6.645650 7.868868 3.484525 10.566694 7.719463 48 H 6.080907 6.860952 4.186637 11.334638 6.941935 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762292 2.551279 1.564315 0.000000 15 C 5.832534 3.921637 2.558873 1.535388 0.000000 16 C 5.436219 2.965922 2.521943 1.506184 2.487803 17 C 7.210468 4.769496 4.812008 3.916855 4.686998 18 C 6.649015 4.352017 4.261484 3.669977 4.361558 19 C 10.301120 8.900599 8.905048 8.915001 9.277670 20 C 7.345712 5.317529 5.269167 4.933199 5.495960 21 C 8.312703 6.334482 6.497553 6.138750 6.788601 22 C 9.181244 7.409098 7.562015 7.335804 7.902927 23 C 9.185233 7.609003 7.601136 7.532385 7.942876 24 C 8.317230 6.786415 6.583915 6.592430 6.877392 25 C 7.354811 5.599120 5.334698 5.232528 5.566734 26 C 3.216470 2.511382 1.526214 2.538025 3.006606 27 C 3.576551 3.563402 2.531940 3.630146 3.686224 28 C 4.216933 4.698329 3.806015 4.781097 4.692884 29 C 4.543122 5.059330 4.349490 5.134531 5.135790 30 C 4.259477 4.380695 3.848675 4.428377 4.669329 31 C 3.604038 3.107280 2.563102 3.124891 3.632412 32 H 3.128629 4.454070 5.201113 6.624743 7.603794 33 H 1.080631 2.860859 3.519083 4.817728 5.829454 34 H 4.300695 2.633959 1.925157 2.514950 3.107317 35 H 4.893978 2.756400 2.167180 1.092588 2.155763 36 H 8.136158 5.727768 5.871017 4.953767 5.687180 37 H 8.550365 6.477473 6.781763 6.302594 7.069202 38 H 10.009039 8.260519 8.517905 8.265965 8.884867 39 H 8.570470 7.253254 6.931577 7.069098 7.214394 40 H 6.821135 5.133810 4.631684 4.609493 4.785502 41 H 3.857964 3.799348 2.721948 3.871899 3.835824 42 H 5.366780 6.103517 5.432287 6.186886 6.105120 43 H 4.927942 5.063787 4.697642 5.102188 5.382954 44 H 2.751293 1.090912 2.188850 2.817115 4.234469 45 H 3.312672 1.090596 2.180958 2.755734 4.191775 46 H 5.994959 4.213037 2.775188 2.167291 1.091779 47 H 6.796048 4.718853 3.511429 2.173522 1.092624 48 H 5.799538 4.243881 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615143 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036163 2.503733 3.720638 1.399606 22 C 5.972830 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937724 3.764166 2.455449 2.420118 25 C 4.154426 3.755276 2.486270 3.722422 1.399143 26 C 3.866664 6.242891 5.754613 10.281926 6.760438 27 C 4.885345 7.247015 6.567745 10.532132 7.383048 28 C 6.141398 8.539979 7.921680 11.870663 8.765020 29 C 6.585691 8.989287 8.557560 12.909185 9.551821 30 C 5.872032 8.206549 7.956219 12.714921 9.086099 31 C 4.524481 6.840043 6.597477 11.468006 7.751224 32 H 6.774319 7.957666 7.052846 8.817754 7.121562 33 H 5.701592 7.617264 7.188104 11.214159 8.035751 34 H 2.487024 4.230357 3.210628 7.090603 3.800891 35 H 2.119610 4.263432 4.327904 9.794814 5.699086 36 H 3.490989 1.079658 2.207287 6.609306 2.937698 37 H 4.822164 2.755153 2.728327 4.586172 2.159835 38 H 6.860845 5.079867 4.649977 2.672742 3.404138 39 H 6.179310 5.874425 4.633320 2.675160 3.403462 40 H 3.774509 4.019702 2.683994 4.596739 2.149219 41 H 4.908745 7.154323 6.300319 9.778810 6.929022 42 H 7.651469 10.057413 9.635883 13.929376 10.624354 43 H 6.513394 8.760472 8.651380 13.601938 9.856088 44 H 3.364958 5.100249 4.956962 9.801713 6.065841 45 H 2.568503 3.917436 3.500304 8.041153 4.420140 46 H 2.772272 4.813587 4.207726 8.592642 5.106701 47 H 2.698928 4.504247 4.415913 9.460101 5.607688 48 H 3.440135 5.718212 5.414470 10.252827 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013343 9.053798 9.017377 7.926552 6.721304 27 C 8.694440 9.601440 9.366918 8.164320 7.084947 28 C 10.077667 10.985426 10.729317 9.507193 8.451346 29 C 10.826240 11.833649 11.705047 10.538846 9.401722 30 C 10.295045 11.402332 11.435761 10.363481 9.137732 31 C 8.936952 10.068068 10.160360 9.137816 7.880385 32 H 7.866729 8.298192 8.033211 7.295550 6.810001 33 H 9.035101 9.989344 10.047212 9.157413 8.112806 34 H 5.114272 5.997741 5.838529 4.730259 3.554165 35 H 6.792629 8.061669 8.388934 7.537088 6.164094 36 H 2.942397 4.260640 5.270332 5.276469 4.277081 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871320 3.392270 2.143892 1.083593 41 H 8.259335 9.051470 8.684883 7.429739 6.452033 42 H 11.904663 12.901158 12.745067 11.559503 10.443923 43 H 11.017393 12.176833 12.294166 11.268705 10.010346 44 H 7.000575 8.154994 8.480585 7.728941 6.503477 45 H 5.335904 6.428319 6.731699 6.032306 4.856095 46 H 6.466310 7.451901 7.321341 6.158960 4.928251 47 H 6.815225 7.969925 8.110030 7.133860 5.819001 48 H 7.846047 8.947732 8.940588 7.825830 6.543774 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593575 5.534379 6.330512 7.105637 7.152867 33 H 3.019782 3.469974 3.845151 3.858336 3.447588 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036324 4.995202 5.050247 4.094279 36 H 7.295978 8.321794 9.609462 10.027796 9.200219 37 H 8.305080 9.126369 10.494382 11.127895 10.472531 38 H 10.023841 10.615976 12.000505 12.818275 12.341289 39 H 8.158835 8.213211 9.504279 10.629233 10.594857 40 H 5.918587 6.168094 7.513222 8.512954 8.339933 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975963 4.909032 4.966080 4.040703 45 H 3.460738 4.470276 5.690250 6.117332 5.424889 46 H 3.333214 3.681693 4.778948 5.486058 5.257812 47 H 4.013775 4.746849 5.674709 6.000375 5.437275 48 H 2.671088 3.207113 3.963378 4.282200 3.889808 31 32 33 34 35 31 C 0.000000 32 H 6.445923 0.000000 33 H 2.996487 4.159736 0.000000 34 H 4.437078 4.940143 4.869721 0.000000 35 H 2.818410 7.125875 4.747584 3.513630 0.000000 36 H 7.836500 8.765782 8.550654 5.269033 5.208830 37 H 9.093244 8.317965 9.210083 5.642280 6.802839 38 H 10.992921 9.038560 10.823495 7.017102 8.929196 39 H 9.444457 7.353195 9.433089 5.014677 8.076476 40 H 7.139829 6.469240 7.535000 2.781730 5.624274 41 H 3.366510 5.177424 4.032952 3.162784 4.519464 42 H 3.386875 7.870680 4.620482 6.928486 6.058364 43 H 2.134827 7.948895 3.989415 6.558163 4.566265 44 H 2.807691 5.157416 2.724683 3.622856 2.577268 45 H 4.108365 4.585922 3.808685 2.526586 3.065612 46 H 4.264086 7.361922 6.146342 2.675825 3.060784 47 H 4.441077 8.569707 6.762603 3.924971 2.517529 48 H 3.087266 7.838018 5.632245 3.766535 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338923 0.000000 38 H 4.728216 2.460336 0.000000 39 H 6.286958 4.955021 4.298850 0.000000 40 H 4.741856 4.295193 4.955271 2.475047 0.000000 41 H 8.230034 8.803070 10.088281 7.376088 5.490740 42 H 11.091921 12.211048 13.890095 11.609648 9.535629 43 H 9.704487 11.110624 13.083693 11.552921 9.254520 44 H 5.990899 6.998239 8.950597 8.256165 6.085153 45 H 4.823659 5.433685 7.239518 6.610998 4.565595 46 H 5.825013 6.905022 8.480410 6.379183 4.037543 47 H 5.396747 7.009142 8.906353 7.543303 5.144484 48 H 6.716251 8.127395 9.939381 8.087567 5.699682 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457464 5.962429 4.521264 0.000000 45 H 4.539027 7.172136 6.078913 1.773605 0.000000 46 H 3.520141 6.447649 6.092935 4.761683 4.400300 47 H 4.914605 6.921811 6.018951 4.921168 4.846923 48 H 3.562719 5.185041 4.589824 4.430093 4.751006 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329296 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5982488141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5557988923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000030 0.000017 -0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3670. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3670. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3633 725. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000043 0.000000116 -0.000000012 2 9 0.000000150 0.000000896 0.000000603 3 9 -0.000000224 0.000000939 0.000000108 4 8 -0.000000054 0.000000115 0.000000007 5 7 0.000000413 -0.000000031 0.000000556 6 7 0.000000244 -0.000000245 0.000000297 7 7 0.000000467 -0.000000076 0.000000520 8 7 -0.000000185 0.000000080 -0.000000346 9 7 -0.000000422 -0.000001733 -0.000001300 10 6 0.000000401 -0.000000558 0.000000697 11 6 0.000000321 0.000000028 0.000000812 12 6 0.000000332 0.000000224 0.000000472 13 6 0.000000077 0.000000348 0.000000118 14 6 -0.000000135 0.000000386 0.000000140 15 6 -0.000000265 0.000000659 -0.000000275 16 6 -0.000000056 0.000000086 0.000000131 17 6 -0.000000069 -0.000000175 -0.000000187 18 6 -0.000000049 -0.000000370 -0.000000236 19 6 0.000000170 -0.000001797 -0.000000621 20 6 -0.000000059 -0.000000665 -0.000000441 21 6 -0.000000015 -0.000000907 -0.000000421 22 6 -0.000000119 -0.000001211 -0.000000535 23 6 -0.000000166 -0.000001314 -0.000000770 24 6 -0.000000241 -0.000000984 -0.000001006 25 6 -0.000000151 -0.000000716 -0.000000671 26 6 -0.000000008 0.000000602 0.000000259 27 6 -0.000000095 0.000000603 0.000000069 28 6 -0.000000001 0.000000821 0.000000307 29 6 -0.000000094 0.000001189 0.000000436 30 6 0.000000023 0.000001154 0.000000559 31 6 0.000000075 0.000000838 0.000000539 32 1 0.000000518 -0.000000619 0.000000460 33 1 0.000000421 0.000000389 0.000000819 34 1 -0.000000077 -0.000000006 -0.000000228 35 1 -0.000000047 0.000000633 0.000000211 36 1 -0.000000012 -0.000000348 -0.000000101 37 1 0.000000053 -0.000000893 -0.000000271 38 1 0.000000029 -0.000001458 -0.000000574 39 1 -0.000000281 -0.000001043 -0.000000924 40 1 -0.000000256 -0.000000485 -0.000000577 41 1 -0.000000161 0.000000443 -0.000000061 42 1 -0.000000032 0.000001367 0.000000514 43 1 0.000000139 0.000001347 0.000000766 44 1 0.000000260 0.000000289 0.000000601 45 1 0.000000249 -0.000000075 0.000000358 46 1 -0.000000421 0.000000545 -0.000000401 47 1 -0.000000358 0.000000748 -0.000000293 48 1 -0.000000330 0.000000866 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000059 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 DE= -8.15D-10 DEPred=-1.03D-09 R= 7.91D-01 Trust test= 7.91D-01 RLast= 2.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00000 0.00073 0.00191 0.00252 0.00370 Eigenvalues --- 0.00607 0.00717 0.00938 0.01118 0.01201 Eigenvalues --- 0.01448 0.01542 0.01592 0.01711 0.01808 Eigenvalues --- 0.01838 0.01961 0.01986 0.02036 0.02083 Eigenvalues --- 0.02127 0.02147 0.02178 0.02267 0.02334 Eigenvalues --- 0.02398 0.02516 0.02550 0.02827 0.02952 Eigenvalues --- 0.03178 0.03495 0.03834 0.04061 0.04423 Eigenvalues --- 0.04692 0.04739 0.04939 0.05304 0.05468 Eigenvalues --- 0.05565 0.05692 0.06026 0.06421 0.06960 Eigenvalues --- 0.07420 0.08220 0.08739 0.09097 0.09946 Eigenvalues --- 0.10078 0.11784 0.12668 0.13112 0.13760 Eigenvalues --- 0.14009 0.14114 0.14375 0.14700 0.14812 Eigenvalues --- 0.15244 0.15438 0.15512 0.15856 0.15951 Eigenvalues --- 0.16342 0.16558 0.17163 0.18705 0.19000 Eigenvalues --- 0.19576 0.19833 0.20397 0.20591 0.20885 Eigenvalues --- 0.21493 0.21756 0.22460 0.22877 0.23468 Eigenvalues --- 0.23530 0.23726 0.24640 0.24971 0.26595 Eigenvalues --- 0.26796 0.27787 0.28280 0.29014 0.29969 Eigenvalues --- 0.30305 0.31137 0.31464 0.32333 0.32760 Eigenvalues --- 0.33087 0.33281 0.33519 0.33881 0.34311 Eigenvalues --- 0.34581 0.35026 0.35109 0.35315 0.35421 Eigenvalues --- 0.35488 0.35718 0.35971 0.36177 0.36381 Eigenvalues --- 0.36841 0.37316 0.37400 0.38498 0.39030 Eigenvalues --- 0.39759 0.40118 0.41004 0.41985 0.42302 Eigenvalues --- 0.44259 0.44730 0.45555 0.46401 0.46895 Eigenvalues --- 0.47573 0.47819 0.48426 0.49010 0.49721 Eigenvalues --- 0.50695 0.52370 0.53773 0.55466 0.57685 Eigenvalues --- 0.60105 0.62309 1.23835 Eigenvalue 1 is 2.33D-08 Eigenvector: D72 D71 D6 D64 D77 1 -0.20595 -0.19574 0.19260 -0.17545 -0.17461 D5 D66 D4 D7 D75 1 0.17075 -0.16610 0.16547 0.16464 0.16090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 246 245 244 243 242 RFO step: Lambda=-1.69378226D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.95069 0.01721 0.03575 0.00543 -0.00907 Iteration 1 RMS(Cart)= 0.00003556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04025 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 -0.02619 D106 3.10459 0.00000 0.00000 0.00001 0.00001 3.10460 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 -0.00001 -0.00001 3.14067 D110 0.00094 0.00000 0.00000 -0.00001 -0.00001 0.00093 D111 0.00921 0.00000 0.00000 -0.00001 -0.00001 0.00920 D112 -3.13053 0.00000 0.00000 -0.00001 -0.00001 -3.13054 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D119 -3.13976 0.00000 0.00000 0.00001 0.00001 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.668695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988516 7.925095 6.666719 2 9 0 -2.032099 10.800181 2.837399 3 9 0 2.387589 9.510145 -0.021501 4 8 0 1.075910 8.398680 4.442585 5 7 0 1.120369 11.153785 5.092970 6 7 0 2.125813 10.890896 5.957543 7 7 0 2.739794 12.499631 4.489675 8 7 0 -0.505148 7.357803 6.483457 9 7 0 3.779306 4.284869 11.994688 10 6 0 3.068413 11.722498 5.555596 11 6 0 1.508273 12.107720 4.225970 12 6 0 -0.107232 10.392670 5.135222 13 6 0 -0.066056 9.168022 4.179962 14 6 0 -1.360501 8.308943 4.362925 15 6 0 -1.357699 7.090965 3.428074 16 6 0 -1.491112 7.853070 5.792507 17 6 0 -2.205370 7.240638 8.035341 18 6 0 -0.886385 7.012484 7.763387 19 6 0 2.993009 4.750081 11.280942 20 6 0 0.113074 6.438009 8.683192 21 6 0 -0.104061 6.415740 10.065672 22 6 0 0.834598 5.860882 10.920557 23 6 0 2.016608 5.324512 10.398263 24 6 0 2.249182 5.351284 9.019417 25 6 0 1.301653 5.904954 8.172567 26 6 0 0.048604 9.657488 2.738915 27 6 0 1.174528 9.344564 1.979844 28 6 0 1.292186 9.826375 0.686035 29 6 0 0.322326 10.622779 0.099405 30 6 0 -0.806512 10.941946 0.845708 31 6 0 -0.922001 10.458246 2.137368 32 1 0 4.026216 11.775139 6.052899 33 1 0 0.868735 12.478460 3.437744 34 1 0 0.945612 7.984815 5.312563 35 1 0 -2.220459 8.939531 4.125057 36 1 0 -2.753216 7.027838 8.941012 37 1 0 -1.004675 6.851756 10.484391 38 1 0 0.662235 5.848865 11.990680 39 1 0 3.167323 4.937708 8.618073 40 1 0 1.476194 5.923288 7.103278 41 1 0 1.956059 8.733258 2.410480 42 1 0 0.450844 10.982998 -0.914002 43 1 0 -1.597025 11.561129 0.438698 44 1 0 -0.943507 11.046113 4.882750 45 1 0 -0.223642 10.055642 6.165881 46 1 0 -0.469864 6.482178 3.610038 47 1 0 -2.246607 6.478289 3.596290 48 1 0 -1.352129 7.411044 2.383724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883087 0.000000 3 F 8.726235 5.419515 0.000000 4 O 4.657318 4.243059 4.783714 0.000000 5 N 5.457477 3.892389 5.519530 2.831179 0.000000 6 N 5.954433 5.199208 6.141984 3.099764 1.351857 7 N 7.647185 5.328144 5.423263 4.425893 2.190390 8 N 2.553922 5.241686 7.437404 2.783581 4.357205 9 N 9.351038 12.652180 13.176843 9.014768 10.093843 10 C 7.234725 5.852733 6.038380 4.031950 2.081426 11 C 6.608534 4.021445 5.055848 3.740433 1.346162 12 C 4.090991 3.025090 5.796100 2.419827 1.445020 13 C 4.033559 2.886476 4.877470 1.401764 2.486853 14 C 2.846970 2.997422 5.891881 2.439364 3.844582 15 C 3.720774 3.816018 5.637303 2.943094 5.041746 16 C 1.735411 4.208419 7.182820 2.951200 4.266603 17 C 1.718990 6.302299 9.547703 5.001575 5.918683 18 C 2.540569 6.318597 8.806912 4.098764 5.320579 19 C 8.194535 11.539014 12.278842 7.984402 9.099736 20 C 3.987160 7.602868 9.507004 4.770118 6.011895 21 C 4.706496 8.671135 10.841343 6.078115 6.976823 22 C 6.080486 9.897074 11.638622 6.961520 7.877643 23 C 6.763041 10.175542 11.235152 6.767978 7.932831 24 C 6.292310 9.286398 9.952561 5.622328 7.096493 25 C 4.975349 7.971271 9.017727 4.492481 6.088267 26 C 5.258605 2.375873 3.621112 2.354240 2.988170 27 C 6.427490 3.624456 2.346128 2.639984 3.601078 28 C 7.596569 4.077688 1.341833 4.024520 4.605716 29 C 7.833823 3.615440 2.349017 4.937380 5.084735 30 C 6.909899 2.342861 3.606159 4.790537 4.668723 31 C 5.585908 1.356201 4.063619 3.680692 3.659321 32 H 8.025340 6.927711 6.686825 4.764230 3.122739 33 H 6.785116 3.404685 4.804601 4.206808 2.134914 34 H 4.161090 4.787429 5.732204 0.972174 3.181372 35 H 2.842365 2.270586 6.225242 3.355501 4.123215 36 H 2.456184 7.211426 10.626211 6.064425 6.843648 37 H 4.434219 8.667303 11.355538 6.574589 7.217387 38 H 6.781096 10.749768 12.675736 7.977870 8.713808 39 H 7.115238 9.737493 9.805989 5.812662 7.433437 40 H 4.912377 7.368170 8.028615 3.656102 5.614806 41 H 6.574003 4.512188 2.589267 2.239655 3.708515 42 H 8.868331 4.502382 2.591686 5.980170 6.046581 43 H 7.344742 2.553840 4.505049 5.759929 5.404850 44 H 4.135862 2.330016 6.124302 3.358674 2.077347 45 H 3.526272 3.860524 6.737937 2.721049 2.040446 46 H 4.215320 4.656469 5.524644 2.599141 5.152848 47 H 3.474365 4.393253 6.614857 3.929788 5.952885 48 H 4.613682 3.486320 4.916993 3.333123 5.240359 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436360 6.398688 0.000000 9 N 9.100591 11.175335 7.627132 0.000000 10 C 1.319703 1.359453 5.716802 9.863347 0.000000 11 C 2.204623 1.319007 5.631325 11.256446 2.085747 12 C 2.431241 3.600219 3.344621 9.973098 3.468411 13 C 3.306415 4.366731 2.962394 9.985086 4.271137 14 C 4.622086 5.864330 2.476479 10.042639 5.717526 15 C 5.742173 6.868050 3.183302 10.375446 6.750401 16 C 4.726285 6.417824 1.301854 8.886868 5.984803 17 C 6.033306 8.042600 2.304957 7.760757 7.351802 18 C 5.232255 7.346778 1.379423 6.863852 6.534447 19 C 8.173140 10.307325 6.484843 1.159361 9.022188 20 C 5.595399 7.824865 2.463140 5.389181 6.814816 21 C 6.471173 8.728859 3.725670 4.831383 7.652912 22 C 7.183299 9.437108 4.870683 3.508401 8.254167 23 C 7.121556 9.322915 5.081264 2.595483 8.092709 24 C 6.330687 8.476917 4.247770 3.511518 7.298052 25 C 5.517716 7.689063 2.868518 4.834465 6.619198 26 C 4.024384 4.287825 4.429084 11.333689 4.617056 27 C 4.372433 4.324784 5.201063 11.518788 4.693332 28 C 5.442145 4.869246 6.552431 12.836654 5.519320 29 C 6.135327 5.351747 7.218095 13.914653 6.206480 30 C 5.893386 5.318004 6.687384 13.771208 6.148768 31 C 4.906129 4.807219 5.354905 12.545105 5.404260 32 H 2.098216 2.150218 6.342830 9.563993 1.080495 33 H 3.232645 2.146595 6.114331 12.199494 3.145689 34 H 3.202215 4.927453 1.966937 8.146792 4.305301 35 H 5.104499 6.116484 3.317559 10.935911 6.145202 36 H 6.901393 8.940250 3.346978 7.715093 8.209277 37 H 6.826929 9.047439 4.063630 5.635280 8.037860 38 H 7.997679 10.237871 5.828309 3.487439 9.038781 39 H 6.603304 8.626073 4.888813 3.493172 7.444591 40 H 5.139246 7.188595 2.523436 5.649304 6.209776 41 H 4.155223 4.372970 4.953640 10.722380 4.479357 42 H 7.073340 6.061287 8.293271 14.919044 7.018135 43 H 6.690769 6.008262 7.443067 14.676164 6.926398 44 H 3.255765 3.979188 4.044508 10.890319 4.123800 45 H 2.502198 4.191027 2.731013 9.126906 3.740118 46 H 5.628954 6.876439 3.004081 9.653288 6.615554 47 H 6.645651 7.868856 3.484531 10.566732 7.719459 48 H 6.080924 6.860946 4.186648 11.334692 6.941945 11 12 13 14 15 11 C 0.000000 12 C 2.525469 0.000000 13 C 3.335034 1.553699 0.000000 14 C 4.762282 2.551283 1.564315 0.000000 15 C 5.832518 3.921642 2.558875 1.535390 0.000000 16 C 5.436212 2.965926 2.521941 1.506182 2.487800 17 C 7.210475 4.769506 4.812008 3.916850 4.686988 18 C 6.648995 4.352010 4.261481 3.669977 4.361563 19 C 10.301065 8.900572 8.905055 8.915016 9.277712 20 C 7.345682 5.317516 5.269169 4.933206 5.495980 21 C 8.312664 6.334455 6.497544 6.138744 6.788611 22 C 9.181194 7.409065 7.562009 7.335803 7.902947 23 C 9.185180 7.608977 7.601140 7.532397 7.942912 24 C 8.317182 6.786400 6.583930 6.592455 6.877441 25 C 7.354769 5.599108 5.334710 5.232551 5.566775 26 C 3.216458 2.511387 1.526218 2.538023 3.006604 27 C 3.576520 3.563403 2.531943 3.630146 3.686225 28 C 4.216915 4.698332 3.806019 4.781096 4.692881 29 C 4.543133 5.059340 4.349495 5.134526 5.135779 30 C 4.259510 4.380711 3.848679 4.428367 4.669312 31 C 3.604061 3.107295 2.563106 3.124883 3.632401 32 H 3.128629 4.454071 5.201119 6.624746 7.603797 33 H 1.080628 2.860850 3.519052 4.817711 5.829426 34 H 4.300653 2.633950 1.925158 2.514961 3.107331 35 H 4.893981 2.756406 2.167181 1.092588 2.155767 36 H 8.136161 5.727771 5.871014 4.953762 5.687173 37 H 8.550316 6.477429 6.781734 6.302567 7.069191 38 H 10.008984 8.260481 8.517894 8.265959 8.884884 39 H 8.570420 7.253246 6.931604 7.069137 7.214460 40 H 6.821080 5.133795 4.631696 4.609525 4.785556 41 H 3.857916 3.799347 2.721954 3.871906 3.835833 42 H 5.366793 6.103527 5.432292 6.186882 6.105110 43 H 4.927988 5.063805 4.697647 5.102178 5.382937 44 H 2.751290 1.090911 2.188849 2.817127 4.234481 45 H 3.312675 1.090595 2.180958 2.755732 4.191775 46 H 5.994925 4.213032 2.775182 2.167290 1.091780 47 H 6.796037 4.718858 3.511430 2.173524 1.092623 48 H 5.799529 4.243890 2.822663 2.173368 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736847 6.615130 5.704503 0.000000 20 C 3.596091 2.537540 1.474782 4.229826 0.000000 21 C 4.716966 3.036148 2.503727 3.720638 1.399605 22 C 5.972825 4.412438 3.775671 2.454077 2.420635 23 C 6.317492 5.203849 4.268395 1.436123 2.793705 24 C 5.537299 4.937721 3.764170 2.455447 2.420118 25 C 4.154441 3.755276 2.486275 3.722421 1.399145 26 C 3.866662 6.242892 5.754613 10.281945 6.760446 27 C 4.885344 7.247017 6.567749 10.532168 7.383063 28 C 6.141396 8.539979 7.921683 11.870704 8.765036 29 C 6.585686 8.989283 8.557560 12.909218 9.551832 30 C 5.872023 8.206541 7.956214 12.714939 9.086102 31 C 4.524475 6.840039 6.597472 11.468017 7.751226 32 H 6.774315 7.957666 7.052822 8.817675 7.121523 33 H 5.701581 7.617270 7.188083 11.214105 8.035721 34 H 2.487032 4.230368 3.210635 7.090620 3.800904 35 H 2.119607 4.263425 4.327899 9.794816 5.699086 36 H 3.490988 1.079656 2.207282 6.609278 2.937684 37 H 4.822139 2.755130 2.728313 4.586176 2.159831 38 H 6.860837 5.079851 4.649972 2.672744 3.404136 39 H 6.179335 5.874427 4.633328 2.675156 3.403466 40 H 3.774531 4.019709 2.684002 4.596740 2.149223 41 H 4.908750 7.154332 6.300330 9.778858 6.929046 42 H 7.651464 10.057409 9.635883 13.929412 10.624366 43 H 6.513385 8.760463 8.651372 13.601950 9.856088 44 H 3.364974 5.100272 4.956965 9.801686 6.065835 45 H 2.568503 3.917445 3.500295 8.041124 4.420125 46 H 2.772268 4.813580 4.207734 8.592696 5.106727 47 H 2.698920 4.504226 4.415911 9.460136 5.607699 48 H 3.440132 5.718202 5.414475 10.252875 6.540407 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408036 1.399154 0.000000 24 C 2.786659 2.423854 1.398580 0.000000 25 C 2.412630 2.787747 2.408693 1.386188 0.000000 26 C 8.013339 9.053799 9.017391 7.926578 6.721325 27 C 8.694447 9.601455 9.366947 8.164358 7.084976 28 C 10.077675 10.985443 10.729350 9.507236 8.451378 29 C 10.826239 11.833656 11.705072 10.538882 9.401749 30 C 10.295033 11.402326 11.435772 10.363507 9.137752 31 C 8.936940 10.068059 10.160367 9.137837 7.880402 32 H 7.866682 8.298129 8.033138 7.295477 6.809941 33 H 9.035062 9.989294 10.047160 9.157366 8.112764 34 H 5.114280 5.997751 5.838544 4.730280 3.554182 35 H 6.792611 8.061655 8.388934 7.537105 6.164111 36 H 2.942371 4.260610 5.270306 5.276454 4.277072 37 H 1.084685 2.134244 3.386450 3.871065 3.400017 38 H 2.148072 1.083981 2.155241 3.405053 3.871691 39 H 3.870668 3.405185 2.154724 1.084023 2.148200 40 H 3.393448 3.871325 3.392272 2.143895 1.083595 41 H 8.259355 9.051498 8.684923 7.429785 6.452068 42 H 11.904663 12.901168 12.745094 11.559543 10.443952 43 H 11.017377 12.176821 12.294173 11.268727 10.010363 44 H 7.000550 8.154962 8.480560 7.728930 6.503472 45 H 5.335874 6.428283 6.731669 6.032289 4.856081 46 H 6.466331 7.451934 7.321390 6.159019 4.928299 47 H 6.815227 7.969938 8.110059 7.133903 5.819036 48 H 7.846058 8.947754 8.940630 7.825885 6.543819 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385615 0.000000 29 C 2.823778 2.428196 1.385288 0.000000 30 C 2.442394 2.786111 2.382127 1.390364 0.000000 31 C 1.394686 2.379188 2.721811 2.393473 1.384084 32 H 5.593598 5.534401 6.330548 7.105690 7.152923 33 H 3.019746 3.469912 3.845097 3.858319 3.447605 34 H 3.197830 3.606706 4.991615 5.875743 5.636253 35 H 2.754178 4.036325 4.995201 5.050243 4.094270 36 H 7.295976 8.321793 9.609460 10.027790 9.200209 37 H 8.305055 9.126354 10.494366 11.127870 10.472494 38 H 10.023837 10.615987 12.000517 12.818276 12.341276 39 H 8.158875 8.213264 9.504338 10.629287 10.594900 40 H 5.918608 6.168120 7.513252 8.512982 8.339956 41 H 2.144867 1.081634 2.146938 3.403005 3.867637 42 H 3.906735 3.403312 2.146102 1.083175 2.163147 43 H 3.409244 3.869083 3.379066 2.163223 1.083492 44 H 2.740181 3.975953 4.909023 4.966078 4.040708 45 H 3.460743 4.470281 5.690256 6.117341 5.424898 46 H 3.333205 3.681686 4.778940 5.486045 5.257793 47 H 4.013775 4.746851 5.674709 6.000368 5.437261 48 H 2.671090 3.207119 3.963379 4.282190 3.889789 31 32 33 34 35 31 C 0.000000 32 H 6.445964 0.000000 33 H 2.996495 4.159734 0.000000 34 H 4.437083 4.940119 4.869672 0.000000 35 H 2.818403 7.125882 4.747583 3.513638 0.000000 36 H 7.836493 8.765772 8.550659 5.269039 5.208821 37 H 9.093207 8.317914 9.210033 5.642274 6.802799 38 H 10.992905 9.038491 10.823441 7.017110 8.929175 39 H 9.444494 7.353114 9.433041 5.014705 8.076508 40 H 7.139850 6.469163 7.534947 2.781739 5.624301 41 H 3.366513 5.177433 4.032876 3.162792 4.519471 42 H 3.386875 7.870736 4.620469 6.928492 6.058360 43 H 2.134827 7.948956 3.989455 6.558169 4.566255 44 H 2.807699 5.157411 2.724681 3.622852 2.577284 45 H 4.108372 4.585928 3.808684 2.526585 3.065607 46 H 4.264072 7.361912 6.146295 2.675833 3.060786 47 H 4.441069 8.569706 6.762584 3.924981 2.517536 48 H 3.087255 7.838033 5.632220 3.766553 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.338893 0.000000 38 H 4.728187 2.460342 0.000000 39 H 6.286948 4.955026 4.298854 0.000000 40 H 4.741856 4.295194 4.955276 2.475054 0.000000 41 H 8.230041 8.803069 10.088306 7.376149 5.490770 42 H 11.091915 12.211022 13.890098 11.609705 9.535659 43 H 9.704475 11.110581 13.083673 11.552961 9.254542 44 H 5.990915 6.998197 8.950556 8.256160 6.085149 45 H 4.823659 5.433638 7.239477 6.610986 4.565578 46 H 5.825009 6.905024 8.480442 6.379258 4.037601 47 H 5.396731 7.009124 8.906364 7.543364 5.144535 48 H 6.716243 8.127382 9.939400 8.087642 5.699739 41 42 43 44 45 41 H 0.000000 42 H 4.287096 0.000000 43 H 4.950676 2.521468 0.000000 44 H 4.457454 5.962426 4.521274 0.000000 45 H 4.539035 7.172145 6.078922 1.773602 0.000000 46 H 3.520142 6.447637 6.092917 4.761684 4.400296 47 H 4.914614 6.921804 6.018937 4.921185 4.846921 48 H 3.562734 5.185032 4.589804 4.430104 4.751010 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773424 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729435 0.0654501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5979700365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5555201104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000039 -0.000006 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 3367 3324. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3409 3296. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000571 -0.000000066 0.000001101 2 9 0.000000458 0.000000763 0.000001160 3 9 -0.000000736 0.000000726 0.000000796 4 8 0.000001109 0.000000473 -0.000000933 5 7 -0.000001937 -0.000001556 0.000000600 6 7 0.000002223 0.000000302 0.000000154 7 7 0.000004185 -0.000000505 0.000002107 8 7 -0.000002440 -0.000000077 0.000000540 9 7 -0.000000849 -0.000001292 -0.000002146 10 6 -0.000000086 0.000000060 0.000001103 11 6 -0.000000469 0.000000428 0.000001147 12 6 0.000000007 -0.000000278 -0.000000821 13 6 -0.000000169 0.000000122 -0.000001637 14 6 0.000000266 -0.000000463 -0.000000655 15 6 0.000000412 0.000001406 0.000000483 16 6 0.000001164 -0.000000567 0.000001800 17 6 0.000000455 0.000001501 -0.000000992 18 6 0.000000772 -0.000000961 -0.000001674 19 6 0.000000070 -0.000001899 0.000000320 20 6 0.000001175 0.000000605 -0.000002781 21 6 0.000000620 -0.000000679 -0.000001691 22 6 0.000002404 -0.000002497 0.000000496 23 6 -0.000000636 -0.000001648 -0.000000667 24 6 -0.000001082 -0.000000402 -0.000000464 25 6 -0.000000629 0.000000232 -0.000000668 26 6 -0.000000975 0.000000570 0.000001810 27 6 0.000000554 0.000001062 -0.000001264 28 6 -0.000000155 0.000001059 -0.000000148 29 6 0.000000092 0.000000870 0.000001217 30 6 0.000001483 0.000001743 -0.000000392 31 6 0.000000140 0.000000163 0.000001340 32 1 -0.000000167 -0.000000574 -0.000000193 33 1 -0.000000946 0.000001151 -0.000000558 34 1 -0.000000692 -0.000000216 0.000000201 35 1 0.000000002 0.000000502 -0.000000025 36 1 -0.000001312 -0.000001106 0.000000434 37 1 -0.000000478 -0.000001212 0.000000583 38 1 0.000000064 -0.000001672 -0.000001137 39 1 -0.000001131 -0.000000763 -0.000000838 40 1 -0.000001102 -0.000001278 0.000000716 41 1 -0.000000510 0.000000693 0.000000128 42 1 -0.000000090 0.000001137 0.000000743 43 1 -0.000000104 0.000001163 0.000000855 44 1 -0.000000576 0.000000701 0.000000391 45 1 0.000000739 -0.000000033 0.000000824 46 1 -0.000001148 0.000000850 -0.000000889 47 1 -0.000000376 0.000000766 -0.000000382 48 1 -0.000000171 0.000000697 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004185 RMS 0.000001055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003033 RMS 0.000000660 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 DE= 1.95D-10 DEPred=-6.67D-12 R=-2.92D+01 Trust test=-2.92D+01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00000 0.00216 0.00355 0.00397 0.00557 Eigenvalues --- 0.00645 0.00737 0.00809 0.00945 0.01244 Eigenvalues --- 0.01323 0.01542 0.01654 0.01783 0.01859 Eigenvalues --- 0.01921 0.01950 0.01992 0.02034 0.02096 Eigenvalues --- 0.02168 0.02187 0.02259 0.02285 0.02322 Eigenvalues --- 0.02430 0.02454 0.02507 0.02637 0.02849 Eigenvalues --- 0.02980 0.03337 0.03460 0.03996 0.04347 Eigenvalues --- 0.04701 0.04899 0.04907 0.05000 0.05299 Eigenvalues --- 0.05536 0.05538 0.06048 0.06492 0.06581 Eigenvalues --- 0.07013 0.07763 0.08321 0.08720 0.09844 Eigenvalues --- 0.11291 0.12231 0.12605 0.13393 0.13637 Eigenvalues --- 0.14308 0.14480 0.14578 0.14736 0.15150 Eigenvalues --- 0.15236 0.15604 0.15630 0.15900 0.16114 Eigenvalues --- 0.16655 0.16978 0.17230 0.18246 0.19250 Eigenvalues --- 0.19456 0.19853 0.20784 0.21018 0.21330 Eigenvalues --- 0.21493 0.22250 0.22449 0.23034 0.23394 Eigenvalues --- 0.23583 0.23913 0.25279 0.25886 0.26266 Eigenvalues --- 0.27336 0.27838 0.28462 0.29357 0.30103 Eigenvalues --- 0.30183 0.31257 0.31969 0.32089 0.32554 Eigenvalues --- 0.33351 0.33472 0.33697 0.34097 0.34560 Eigenvalues --- 0.34654 0.34954 0.35028 0.35489 0.35579 Eigenvalues --- 0.35601 0.35796 0.36093 0.36357 0.36613 Eigenvalues --- 0.37148 0.37604 0.37706 0.38361 0.38727 Eigenvalues --- 0.39597 0.40017 0.41692 0.41905 0.43044 Eigenvalues --- 0.43785 0.44639 0.45746 0.45896 0.46931 Eigenvalues --- 0.47290 0.47849 0.48107 0.48334 0.49389 Eigenvalues --- 0.50442 0.51204 0.52625 0.54621 0.56579 Eigenvalues --- 0.58870 0.61265 1.24811 Eigenvalue 1 is 9.16D-08 Eigenvector: D76 D74 D67 D63 D65 1 -0.26169 -0.23167 0.21444 0.21064 0.19417 D58 D17 D75 D55 D59 1 0.19399 -0.18877 -0.18295 0.18179 0.16830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 247 246 245 244 243 RFO step: Lambda=-2.01790850D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01290 0.77865 0.04976 0.16028 -0.00159 Iteration 1 RMS(Cart)= 0.00003417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00001 0.00001 2.55465 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 -0.00001 -0.00001 2.46014 R14 2.60673 0.00000 0.00000 0.00001 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00001 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00001 0.00001 2.06094 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90147 0.00000 0.00000 -0.00001 -0.00001 2.90145 R24 2.84627 0.00000 0.00000 -0.00001 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04025 0.00000 0.00000 0.00001 0.00001 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00001 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04851 0.00000 0.00000 0.00000 -0.00001 2.04850 R42 2.04770 0.00000 0.00000 0.00000 -0.00001 2.04769 R43 2.63331 0.00000 0.00000 0.00001 0.00001 2.63332 R44 2.63557 0.00000 0.00000 0.00000 -0.00001 2.63557 R45 2.61843 0.00000 0.00000 -0.00001 -0.00001 2.61842 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 -0.00001 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00001 0.00001 1.56225 A2 1.86724 0.00000 0.00000 0.00001 0.00001 1.86724 A3 1.91281 0.00000 0.00000 0.00000 -0.00001 1.91281 A4 2.10682 0.00000 0.00000 -0.00001 -0.00001 2.10681 A5 2.26124 0.00000 0.00000 0.00001 0.00002 2.26126 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 -0.00001 2.14993 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 0.00001 0.00001 1.95485 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 -0.00001 0.00000 -0.00001 1.85572 A18 1.92853 0.00000 0.00000 -0.00002 -0.00002 1.92852 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 0.00000 0.00001 0.00000 1.91668 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92700 0.00000 0.00000 0.00000 0.00000 1.92700 A27 1.94219 0.00000 0.00000 0.00000 -0.00001 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00001 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00001 0.00001 1.88923 A33 1.92020 0.00000 0.00000 0.00001 0.00001 1.92022 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 -0.00001 -0.00001 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 0.00000 0.00000 -0.00001 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 -0.00001 1.98439 A40 2.14170 0.00000 0.00001 0.00000 0.00001 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92614 A43 2.11201 0.00000 0.00000 0.00001 0.00000 2.11202 A44 2.24475 0.00000 0.00000 -0.00001 0.00000 2.24475 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08165 0.00000 -0.00001 0.00001 0.00000 2.08165 A47 2.20844 0.00000 0.00001 -0.00001 0.00000 2.20844 A48 2.11428 0.00000 0.00001 0.00000 0.00001 2.11429 A49 2.09035 0.00000 0.00000 0.00000 -0.00001 2.09035 A50 2.07856 0.00000 -0.00001 0.00000 -0.00001 2.07855 A51 2.10681 0.00000 0.00000 0.00000 0.00001 2.10682 A52 2.09870 0.00000 0.00001 -0.00001 0.00000 2.09870 A53 2.07749 0.00000 -0.00001 0.00000 0.00000 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00001 0.00000 2.10114 A56 2.09278 0.00000 0.00000 -0.00001 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00001 0.00000 0.00001 2.09504 A59 2.09575 0.00000 0.00000 0.00000 -0.00001 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00001 2.09011 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 -0.00001 -0.00001 2.08348 A65 2.09383 0.00000 0.00000 0.00001 0.00001 2.09384 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 -0.00001 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00001 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00001 2.07572 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06360 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08110 A79 2.11989 0.00000 0.00000 0.00001 0.00001 2.11989 A80 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 0.00002 0.00002 3.14013 A85 3.14382 0.00000 0.00000 -0.00001 -0.00001 3.14381 D1 -0.00064 0.00000 0.00000 0.00001 0.00001 -0.00063 D2 3.12912 0.00000 0.00000 -0.00002 -0.00002 3.12909 D3 0.00840 0.00000 0.00000 -0.00001 -0.00001 0.00839 D4 -3.11026 0.00000 0.00002 0.00000 0.00002 -3.11024 D5 1.21048 0.00000 0.00002 0.00000 0.00002 1.21050 D6 -0.90694 0.00000 0.00002 -0.00001 0.00002 -0.90692 D7 -3.00546 0.00000 0.00002 0.00000 0.00002 -3.00544 D8 0.00667 0.00000 0.00000 -0.00001 -0.00001 0.00666 D9 3.08190 0.00000 0.00000 -0.00002 -0.00002 3.08188 D10 -0.00845 0.00000 0.00001 0.00001 0.00001 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00001 3.13699 D12 -3.07602 0.00000 0.00000 0.00002 0.00002 -3.07600 D13 0.06940 0.00000 0.00000 0.00002 0.00002 0.06942 D14 -1.60702 0.00000 0.00002 -0.00003 -0.00001 -1.60703 D15 2.53409 0.00000 0.00002 -0.00002 0.00000 2.53409 D16 0.48830 0.00000 0.00002 -0.00002 0.00000 0.48830 D17 1.45345 0.00000 0.00003 -0.00005 -0.00002 1.45343 D18 -0.68862 0.00000 0.00003 -0.00004 -0.00001 -0.68863 D19 -2.73441 0.00000 0.00003 -0.00004 -0.00001 -2.73443 D20 -0.00301 0.00000 0.00000 0.00001 0.00001 -0.00300 D21 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D22 -0.00182 0.00000 0.00001 0.00000 0.00000 -0.00182 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00607 0.00000 -0.00001 0.00000 -0.00001 0.00606 D25 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D26 -0.00733 0.00000 0.00000 -0.00001 -0.00001 -0.00734 D27 -3.13697 0.00000 0.00000 0.00002 0.00002 -3.13694 D28 0.01422 0.00000 0.00000 0.00001 0.00000 0.01422 D29 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.92559 0.00000 0.00001 0.00000 0.00002 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0.00002 -3.14105 D50 2.03797 0.00000 0.00001 0.00001 0.00002 2.03799 D51 -1.06742 0.00000 0.00002 0.00001 0.00002 -1.06740 D52 -2.13561 0.00000 0.00001 0.00001 0.00002 -2.13559 D53 1.04218 0.00000 0.00001 0.00001 0.00002 1.04220 D54 1.00218 0.00000 0.00001 0.00003 0.00004 1.00222 D55 3.10023 0.00000 0.00001 0.00004 0.00005 3.10028 D56 -1.08983 0.00000 0.00001 0.00003 0.00004 -1.08979 D57 -1.13643 0.00000 0.00000 0.00003 0.00004 -1.13639 D58 0.96162 0.00000 0.00001 0.00004 0.00005 0.96167 D59 3.05474 0.00000 0.00001 0.00003 0.00004 3.05478 D60 3.07976 0.00000 0.00000 0.00002 0.00002 3.07978 D61 -1.10538 0.00000 0.00001 0.00003 0.00003 -1.10534 D62 0.98774 0.00000 0.00001 0.00002 0.00003 0.98777 D63 2.36334 0.00000 -0.00002 0.00005 0.00003 2.36338 D64 -0.79126 0.00000 -0.00002 0.00002 0.00000 -0.79127 D65 -1.77241 0.00000 -0.00002 0.00005 0.00003 -1.77238 D66 1.35617 0.00000 -0.00002 0.00001 -0.00001 1.35616 D67 0.30348 0.00000 -0.00002 0.00005 0.00003 0.30351 D68 -2.85113 0.00000 -0.00002 0.00002 0.00000 -2.85113 D69 -0.01440 0.00000 0.00000 0.00000 0.00001 -0.01440 D70 3.13976 0.00000 0.00000 0.00001 0.00001 3.13977 D71 3.10204 0.00000 -0.00002 0.00000 -0.00003 3.10201 D72 -0.02699 0.00000 -0.00002 0.00000 -0.00002 -0.02701 D73 2.82941 0.00000 0.00002 -0.00004 -0.00002 2.82939 D74 -0.31145 0.00000 0.00000 -0.00006 -0.00005 -0.31150 D75 -0.32532 0.00000 0.00002 -0.00004 -0.00003 -0.32535 D76 2.81700 0.00000 0.00000 -0.00006 -0.00006 2.81694 D77 3.12945 0.00000 -0.00001 -0.00003 -0.00004 3.12940 D78 -0.03279 0.00000 0.00000 -0.00004 -0.00003 -0.03282 D79 -0.01287 0.00000 0.00000 -0.00002 -0.00001 -0.01288 D80 3.10808 0.00000 0.00002 -0.00002 0.00000 3.10808 D81 -3.13303 0.00000 0.00001 0.00003 0.00004 -3.13299 D82 0.00339 0.00000 -0.00001 0.00003 0.00003 0.00342 D83 0.00927 0.00000 -0.00001 0.00002 0.00001 0.00928 D84 -3.13749 0.00000 -0.00002 0.00002 -0.00001 -3.13749 D85 0.00728 0.00000 0.00000 0.00001 0.00001 0.00729 D86 3.13868 0.00000 0.00001 0.00000 0.00001 3.13869 D87 -3.11392 0.00000 -0.00001 0.00001 0.00000 -3.11392 D88 0.01748 0.00000 -0.00001 0.00000 -0.00001 0.01748 D89 3.14011 0.00000 -0.00001 -0.00002 -0.00003 3.14008 D90 0.00202 0.00000 0.00000 0.00000 0.00000 0.00202 D91 0.00866 0.00000 -0.00001 -0.00002 -0.00003 0.00863 D92 -3.12943 0.00000 -0.00001 0.00001 0.00000 -3.12943 D93 3.13954 0.00000 0.00000 0.00002 0.00002 3.13956 D94 0.00018 0.00000 0.00001 0.00001 0.00002 0.00020 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00001 -0.00001 -0.00001 3.13826 D97 -0.00016 0.00000 0.00001 -0.00001 0.00000 -0.00016 D98 -3.13655 0.00000 0.00002 -0.00001 0.00001 -3.13654 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00279 0.00000 0.00002 0.00000 0.00002 0.00281 D101 -3.10663 0.00000 0.00000 0.00002 0.00002 -3.10661 D102 0.02492 0.00000 0.00000 0.00000 0.00001 0.02493 D103 0.00069 0.00000 0.00000 0.00002 0.00001 0.00071 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 -0.00001 -0.00002 -0.02621 D106 3.10460 0.00000 -0.00001 -0.00002 -0.00003 3.10457 D107 -3.13262 0.00000 0.00000 -0.00001 -0.00001 -3.13263 D108 -0.00183 0.00000 0.00000 -0.00002 -0.00002 -0.00185 D109 3.14067 0.00000 0.00001 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00001 -0.00001 -0.00001 0.00092 D111 0.00920 0.00000 0.00001 0.00001 0.00002 0.00922 D112 -3.13054 0.00000 0.00001 0.00000 0.00001 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 -0.00001 -3.14120 D114 -0.00109 0.00000 0.00000 0.00001 0.00001 -0.00108 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13865 0.00000 0.00000 0.00002 0.00002 3.13867 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14132 0.00000 0.00001 0.00000 0.00001 3.14133 D119 -3.13975 0.00000 -0.00001 -0.00002 -0.00002 -3.13977 D120 0.00123 0.00000 0.00000 -0.00001 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00001 0.00001 3.13232 D122 0.00132 0.00000 0.00001 0.00002 0.00002 0.00134 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.018290D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988518 7.925059 6.666717 2 9 0 -2.032091 10.800191 2.837408 3 9 0 2.387580 9.510114 -0.021501 4 8 0 1.075919 8.398688 4.442583 5 7 0 1.120348 11.153818 5.092944 6 7 0 2.125803 10.890953 5.957523 7 7 0 2.739772 12.499667 4.489628 8 7 0 -0.505144 7.357833 6.483474 9 7 0 3.779311 4.284809 11.994666 10 6 0 3.068397 11.722551 5.555558 11 6 0 1.508248 12.107750 4.225934 12 6 0 -0.107231 10.392673 5.135210 13 6 0 -0.066052 9.168022 4.179962 14 6 0 -1.360492 8.308934 4.362931 15 6 0 -1.357672 7.090955 3.428093 16 6 0 -1.491105 7.853083 5.792517 17 6 0 -2.205375 7.240625 8.035346 18 6 0 -0.886384 7.012500 7.763400 19 6 0 2.992993 4.750025 11.280946 20 6 0 0.113077 6.438037 8.683210 21 6 0 -0.104043 6.415771 10.065693 22 6 0 0.834604 5.860872 10.920572 23 6 0 2.016591 5.324466 10.398272 24 6 0 2.249150 5.351245 9.019422 25 6 0 1.301636 5.904950 8.172578 26 6 0 0.048603 9.657481 2.738916 27 6 0 1.174522 9.344543 1.979835 28 6 0 1.292189 9.826365 0.686037 29 6 0 0.322340 10.622791 0.099420 30 6 0 -0.806487 10.941974 0.845724 31 6 0 -0.921991 10.458253 2.137376 32 1 0 4.026202 11.775208 6.052853 33 1 0 0.868707 12.478483 3.437704 34 1 0 0.945625 7.984811 5.312554 35 1 0 -2.220449 8.939514 4.125042 36 1 0 -2.753230 7.027788 8.941008 37 1 0 -1.004641 6.851812 10.484425 38 1 0 0.662251 5.848853 11.990694 39 1 0 3.167275 4.937647 8.618072 40 1 0 1.476157 5.923277 7.103290 41 1 0 1.956041 8.733224 2.410473 42 1 0 0.450860 10.983006 -0.913988 43 1 0 -1.596996 11.561167 0.438725 44 1 0 -0.943530 11.046089 4.882736 45 1 0 -0.223622 10.055652 6.165879 46 1 0 -0.469856 6.482150 3.610079 47 1 0 -2.246595 6.478296 3.596275 48 1 0 -1.352060 7.411035 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883108 0.000000 3 F 8.726230 5.419517 0.000000 4 O 4.657332 4.243056 4.783698 0.000000 5 N 5.457511 3.892347 5.519528 2.831198 0.000000 6 N 5.954474 5.199177 6.141985 3.099787 1.351864 7 N 7.647226 5.328107 5.423260 4.425906 2.190396 8 N 2.553913 5.241678 7.437396 2.783591 4.357213 9 N 9.351041 12.652192 13.176835 9.014781 10.093915 10 C 7.234766 5.852697 6.038376 4.031966 2.081433 11 C 6.608572 4.021407 5.055852 3.740452 1.346164 12 C 4.091020 3.025071 5.796090 2.419824 1.445019 13 C 4.033574 2.886475 4.877461 1.401763 2.486859 14 C 2.846974 2.997437 5.891869 2.439364 3.844587 15 C 3.720763 3.816043 5.637282 2.943080 5.041742 16 C 1.735411 4.208418 7.182810 2.951206 4.266608 17 C 1.718984 6.302308 9.547701 5.001594 5.918720 18 C 2.540560 6.318595 8.806907 4.098778 5.320604 19 C 8.194536 11.539034 12.278855 7.984430 9.099820 20 C 3.987150 7.602863 9.506998 4.770129 6.011921 21 C 4.706505 8.671137 10.841339 6.078128 6.976852 22 C 6.080495 9.897088 11.638629 6.961544 7.877701 23 C 6.763039 10.175561 11.235166 6.768008 7.932912 24 C 6.292290 9.286406 9.952570 5.622352 7.096568 25 C 4.975327 7.971271 9.017728 4.492499 6.088319 26 C 5.258613 2.375874 3.621110 2.354234 2.988161 27 C 6.427495 3.624460 2.346119 2.639979 3.601091 28 C 7.596575 4.077693 1.341830 4.024509 4.605702 29 C 7.833833 3.615439 2.349019 4.937366 5.084692 30 C 6.909920 2.342865 3.606156 4.790527 4.668667 31 C 5.585923 1.356204 4.063616 3.680683 3.659282 32 H 8.025383 6.927673 6.686816 4.764244 3.122745 33 H 6.785159 3.404651 4.804611 4.206833 2.134919 34 H 4.161107 4.787433 5.732184 0.972174 3.181409 35 H 2.842386 2.270595 6.225218 3.355498 4.123215 36 H 2.456187 7.211448 10.626214 6.064451 6.843707 37 H 4.434244 8.667307 11.355537 6.574604 7.217403 38 H 6.781112 10.749785 12.675742 7.977892 8.713866 39 H 7.115210 9.737501 9.805999 5.812684 7.433520 40 H 4.912337 7.368165 8.028620 3.656120 5.614860 41 H 6.573995 4.512186 2.589263 2.239643 3.708545 42 H 8.868340 4.502382 2.591684 5.980154 6.046538 43 H 7.344760 2.553835 4.505050 5.759915 5.404780 44 H 4.135867 2.329978 6.124301 3.358666 2.077351 45 H 3.526317 3.860521 6.737927 2.721045 2.040445 46 H 4.215291 4.656509 5.524662 2.599154 5.152874 47 H 3.474362 4.393253 6.614817 3.929790 5.952885 48 H 4.613684 3.486350 4.916935 3.333071 5.240324 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436377 6.398700 0.000000 9 N 9.100676 11.175425 7.627140 0.000000 10 C 1.319703 1.359452 5.716817 9.863443 0.000000 11 C 2.204625 1.319009 5.631336 11.256523 2.085747 12 C 2.431239 3.600226 3.344608 9.973130 3.468412 13 C 3.306425 4.366738 2.962390 9.985098 4.271142 14 C 4.622099 5.864338 2.476472 10.042636 5.717535 15 C 5.742177 6.868047 3.183297 10.375414 6.750398 16 C 4.726299 6.417833 1.301849 8.886873 5.984813 17 C 6.033352 8.042643 2.304957 7.760768 7.351849 18 C 5.232289 7.346808 1.379424 6.863863 6.534481 19 C 8.173239 10.307428 6.484857 1.159361 9.022299 20 C 5.595435 7.824897 2.463140 5.389193 6.814852 21 C 6.471207 8.728893 3.725676 4.831394 7.652948 22 C 7.183367 9.437177 4.870694 3.508411 8.254241 23 C 7.121653 9.323013 5.081277 2.595485 8.092815 24 C 6.330782 8.477009 4.247772 3.511517 7.298155 25 C 5.517784 7.689126 2.868519 4.834468 6.619269 26 C 4.024381 4.287820 4.429078 11.333697 4.617049 27 C 4.372450 4.324798 5.201063 11.518796 4.693345 28 C 5.442135 4.869225 6.552429 12.836654 5.519301 29 C 6.135289 5.351689 7.218091 13.914652 6.206428 30 C 5.893337 5.317932 6.687384 13.771212 6.148704 31 C 4.906099 4.807179 5.354898 12.545111 5.404222 32 H 2.098216 2.150213 6.342849 9.564108 1.080493 33 H 3.232651 2.146596 6.114347 12.199569 3.145691 34 H 3.202259 4.927484 1.966948 8.146803 4.305336 35 H 5.104509 6.116487 3.317557 10.935921 6.145207 36 H 6.901462 8.940319 3.346982 7.715105 8.209348 37 H 6.826945 9.047458 4.063640 5.635293 8.037878 38 H 7.997744 10.237940 5.828320 3.487451 9.038852 39 H 6.603411 8.626179 4.888812 3.493160 7.444710 40 H 5.139321 7.188662 2.523426 5.649305 6.209854 41 H 4.155259 4.373010 4.953632 10.722382 4.479395 42 H 7.073300 6.061225 8.293266 14.919040 7.018080 43 H 6.690707 6.008174 7.443060 14.676165 6.926321 44 H 3.255770 3.979213 4.044475 10.890348 4.123815 45 H 2.502187 4.191030 2.730998 9.126930 3.740112 46 H 5.628986 6.876469 3.004074 9.653239 6.615582 47 H 6.645668 7.868853 3.484559 10.566736 7.719466 48 H 6.080893 6.860905 4.186631 11.334641 6.941904 11 12 13 14 15 11 C 0.000000 12 C 2.525479 0.000000 13 C 3.335046 1.553694 0.000000 14 C 4.762293 2.551283 1.564316 0.000000 15 C 5.832519 3.921631 2.558866 1.535384 0.000000 16 C 5.436220 2.965919 2.521939 1.506179 2.487799 17 C 7.210514 4.769528 4.812021 3.916854 4.686980 18 C 6.649022 4.352014 4.261485 3.669974 4.361555 19 C 10.301154 8.900614 8.905079 8.915021 9.277690 20 C 7.345709 5.317516 5.269169 4.933201 5.495967 21 C 8.312695 6.334463 6.497551 6.138748 6.788608 22 C 9.181256 7.409095 7.562027 7.335811 7.902938 23 C 9.185265 7.609018 7.601164 7.532402 7.942891 24 C 8.317261 6.786430 6.583945 6.592447 6.877407 25 C 7.354823 5.599122 5.334716 5.232541 5.566747 26 C 3.216458 2.511377 1.526214 2.538022 3.006598 27 C 3.576541 3.563405 2.531943 3.630141 3.686206 28 C 4.216903 4.698321 3.806014 4.781094 4.692877 29 C 4.543083 5.059316 4.349486 5.134529 5.135794 30 C 4.259443 4.380683 3.848674 4.428382 4.669345 31 C 3.604023 3.107273 2.563101 3.124892 3.632418 32 H 3.128627 4.454070 5.201123 6.624754 7.603794 33 H 1.080630 2.860872 3.519073 4.817729 5.829435 34 H 4.300688 2.633962 1.925161 2.514959 3.107306 35 H 4.893984 2.756411 2.167178 1.092587 2.155758 36 H 8.136223 5.727814 5.871038 4.953770 5.687161 37 H 8.550334 6.477433 6.781743 6.302581 7.069204 38 H 10.009046 8.260512 8.517913 8.265970 8.884877 39 H 8.570509 7.253277 6.931616 7.069122 7.214414 40 H 6.821137 5.133805 4.631698 4.609502 4.785513 41 H 3.857958 3.799349 2.721947 3.871887 3.835791 42 H 5.366742 6.103504 5.432282 6.186884 6.105122 43 H 4.927905 5.063768 4.697636 5.102190 5.382972 44 H 2.751314 1.090914 2.188835 2.817104 4.234453 45 H 3.312683 1.090600 2.180960 2.755743 4.191774 46 H 5.994960 4.213040 2.775199 2.167293 1.091778 47 H 6.796034 4.718850 3.511422 2.173517 1.092621 48 H 5.799497 4.243858 2.822627 2.173356 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432194 0.000000 18 C 2.226353 1.365918 0.000000 19 C 7.736857 6.615137 5.704515 0.000000 20 C 3.596089 2.537536 1.474781 4.229839 0.000000 21 C 4.716974 3.036164 2.503736 3.720643 1.399606 22 C 5.972837 4.412451 3.775683 2.454077 2.420643 23 C 6.317500 5.203852 4.268403 1.436126 2.793715 24 C 5.537294 4.937708 3.764165 2.455454 2.420117 25 C 4.154433 3.755261 2.486268 3.722430 1.399143 26 C 3.866657 6.242898 5.754613 10.281967 6.760444 27 C 4.885341 7.247025 6.567753 10.532193 7.383066 28 C 6.141393 8.539985 7.921684 11.870723 8.765035 29 C 6.585684 8.989289 8.557559 12.909233 9.551828 30 C 5.872028 8.206555 7.956217 12.714957 9.086101 31 C 4.524473 6.840048 6.597472 11.468036 7.751222 32 H 6.774327 7.957718 7.052861 8.817804 7.121567 33 H 5.701595 7.617312 7.188112 11.214192 8.035751 34 H 2.487040 4.230391 3.210653 7.090645 3.800916 35 H 2.119610 4.263440 4.327905 9.794833 5.699089 36 H 3.490998 1.079661 2.207285 6.609281 2.937682 37 H 4.822156 2.755164 2.728329 4.586179 2.159833 38 H 6.860851 5.079871 4.649985 2.672738 3.404142 39 H 6.179323 5.874406 4.633318 2.675158 3.403461 40 H 3.774510 4.019678 2.683981 4.596751 2.149212 41 H 4.908736 7.154329 6.300326 9.778877 6.929042 42 H 7.651461 10.057414 9.635881 13.929425 10.624360 43 H 6.513385 8.760471 8.651370 13.601963 9.856081 44 H 3.364941 5.100270 4.956948 9.801721 6.065819 45 H 2.568506 3.917477 3.500300 8.041157 4.420119 46 H 2.772263 4.813553 4.207712 8.592658 5.106702 47 H 2.698942 4.504242 4.415936 9.460147 5.607725 48 H 3.440128 5.718198 5.414461 10.252837 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408037 1.399150 0.000000 24 C 2.786650 2.423846 1.398580 0.000000 25 C 2.412624 2.787747 2.408699 1.386188 0.000000 26 C 8.013342 9.053814 9.017412 7.926591 6.721330 27 C 8.694454 9.601473 9.366972 8.164376 7.084986 28 C 10.077677 10.985455 10.729369 9.507249 8.451384 29 C 10.826238 11.833666 11.705088 10.538892 9.401752 30 C 10.295037 11.402340 11.435792 10.363519 9.137756 31 C 8.936941 10.068072 10.160385 9.137846 7.880403 32 H 7.866726 8.298214 8.033260 7.295598 6.810024 33 H 9.035096 9.989357 10.047243 9.157441 8.112817 34 H 5.114295 5.997775 5.838572 4.730298 3.554195 35 H 6.792627 8.061676 8.388950 7.537105 6.164107 36 H 2.942392 4.260625 5.270305 5.276434 4.277054 37 H 1.084687 2.134247 3.386451 3.871059 3.400015 38 H 2.148076 1.083979 2.155233 3.405043 3.871688 39 H 3.870656 3.405173 2.154719 1.084020 2.148197 40 H 3.393437 3.871321 3.392278 2.143899 1.083592 41 H 8.259354 9.051509 8.684943 7.429799 6.452073 42 H 11.904661 12.901175 12.745109 11.559551 10.443953 43 H 11.017374 12.176829 12.294186 11.268733 10.010362 44 H 7.000545 8.154980 8.480590 7.728948 6.503472 45 H 5.335877 6.428307 6.731702 6.032310 4.856087 46 H 6.466311 7.451906 7.321353 6.158972 4.928259 47 H 6.815264 7.969965 8.110070 7.133898 5.819040 48 H 7.846047 8.947734 8.940595 7.825834 6.543776 26 27 28 29 30 26 C 0.000000 27 C 1.393495 0.000000 28 C 2.406105 1.385609 0.000000 29 C 2.823774 2.428188 1.385288 0.000000 30 C 2.442392 2.786106 2.382126 1.390359 0.000000 31 C 1.394682 2.379188 2.721812 2.393470 1.384085 32 H 5.593589 5.534409 6.330524 7.105633 7.152856 33 H 3.019756 3.469940 3.845093 3.858271 3.447535 34 H 3.197826 3.606700 4.991602 5.875730 5.636248 35 H 2.754164 4.036309 4.995186 5.050232 4.094272 36 H 7.295992 8.321809 9.609474 10.027804 9.200233 37 H 8.305060 9.126363 10.494370 11.127871 10.472500 38 H 10.023852 10.616005 12.000529 12.818285 12.341290 39 H 8.158887 8.213282 9.504352 10.629298 10.594911 40 H 5.918611 6.168130 7.513260 8.512986 8.339959 41 H 2.144865 1.081634 2.146936 3.403000 3.867631 42 H 3.906729 3.403301 2.146097 1.083174 2.163143 43 H 3.409236 3.869076 3.379067 2.163222 1.083491 44 H 2.740169 3.975957 4.909017 4.966058 4.040680 45 H 3.460740 4.470285 5.690249 6.117324 5.424883 46 H 3.333235 3.681707 4.778975 5.486093 5.257852 47 H 4.013754 4.746819 5.674684 6.000356 5.437266 48 H 2.671054 3.207056 3.963342 4.282188 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445925 0.000000 33 H 2.996462 4.159732 0.000000 34 H 4.437079 4.940152 4.869710 0.000000 35 H 2.818400 7.125887 4.747592 3.513641 0.000000 36 H 7.836513 8.765850 8.550722 5.269069 5.208846 37 H 9.093211 8.317935 9.210057 5.642293 6.802826 38 H 10.992919 9.038574 10.823505 7.017134 8.929201 39 H 9.444502 7.353255 9.433125 5.014717 8.076499 40 H 7.139848 6.469254 7.535001 2.781748 5.624282 41 H 3.366508 5.177467 4.032922 3.162774 4.519444 42 H 3.386873 7.870675 4.620419 6.928477 6.058348 43 H 2.134822 7.948874 3.989366 6.558160 4.566256 44 H 2.807672 5.157424 2.724715 3.622855 2.577263 45 H 4.108363 4.585919 3.808705 2.526596 3.065632 46 H 4.264115 7.361939 6.146338 2.675817 3.060784 47 H 4.441061 8.569716 6.762581 3.924981 2.517513 48 H 3.087263 7.837989 5.632200 3.766498 2.474362 36 37 38 39 40 36 H 0.000000 37 H 2.338945 0.000000 38 H 4.728211 2.460346 0.000000 39 H 6.286920 4.955017 4.298839 0.000000 40 H 4.741821 4.295185 4.955270 2.475058 0.000000 41 H 8.230044 8.803071 10.088317 7.376164 5.490777 42 H 11.091928 12.211022 13.890105 11.609714 9.535661 43 H 9.704494 11.110580 13.083681 11.552966 9.254539 44 H 5.990937 6.998187 8.950579 8.256181 6.085142 45 H 4.823713 5.433638 7.239502 6.611007 4.565579 46 H 5.824973 6.905018 8.480415 6.379201 4.037552 47 H 5.396739 7.009178 8.906394 7.543345 5.144520 48 H 6.716239 8.127390 9.939384 8.087577 5.699680 41 42 43 44 45 41 H 0.000000 42 H 4.287088 0.000000 43 H 4.950668 2.521472 0.000000 44 H 4.457459 5.962408 4.521234 0.000000 45 H 4.539034 7.172129 6.078900 1.773609 0.000000 46 H 3.520137 6.447682 6.092975 4.761676 4.400302 47 H 4.914568 6.921788 6.018943 4.921148 4.846934 48 H 3.562644 5.185030 4.589846 4.430066 4.750992 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773418 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329306 0.0729431 0.0654500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5970316689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5545817537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3521 703. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1284 223. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000003099 0.000002721 -0.000001257 2 9 0.000002309 0.000000364 -0.000000343 3 9 0.000001157 0.000000937 -0.000001358 4 8 0.000002436 -0.000001181 -0.000000428 5 7 0.000005377 -0.000000156 0.000003342 6 7 -0.000000491 -0.000000416 -0.000002745 7 7 0.000000948 -0.000000428 0.000001612 8 7 0.000003444 -0.000001740 0.000004010 9 7 -0.000000662 -0.000001894 -0.000000357 10 6 -0.000001772 -0.000000075 0.000000701 11 6 -0.000001131 -0.000000643 -0.000000517 12 6 -0.000004498 0.000002010 0.000002952 13 6 0.000001045 -0.000001454 -0.000000866 14 6 0.000002040 0.000003481 -0.000000099 15 6 -0.000000524 0.000000278 -0.000002226 16 6 -0.000004018 -0.000002260 0.000001232 17 6 -0.000000799 -0.000000881 0.000001745 18 6 0.000002321 0.000000456 -0.000000780 19 6 -0.000000951 -0.000001402 -0.000003997 20 6 0.000000913 -0.000002094 -0.000000136 21 6 -0.000001166 -0.000000962 0.000000351 22 6 -0.000000907 0.000000003 -0.000001845 23 6 0.000000765 -0.000000512 -0.000001179 24 6 -0.000000082 -0.000000199 -0.000000894 25 6 -0.000000258 -0.000001019 0.000001856 26 6 0.000002068 -0.000000279 -0.000001359 27 6 -0.000002058 0.000001410 0.000005670 28 6 -0.000001907 0.000000795 -0.000000681 29 6 0.000002523 0.000000847 -0.000002221 30 6 -0.000002228 0.000000275 0.000002597 31 6 -0.000001619 0.000002432 0.000001586 32 1 0.000000888 -0.000000899 0.000000947 33 1 0.000000044 0.000000134 0.000000725 34 1 -0.000001172 0.000000702 0.000000465 35 1 -0.000000792 0.000000860 0.000000605 36 1 0.000000646 0.000000352 -0.000002197 37 1 0.000000728 -0.000001815 -0.000000357 38 1 -0.000000991 -0.000001085 0.000000304 39 1 0.000000691 -0.000001623 -0.000001953 40 1 0.000000831 -0.000001592 -0.000001455 41 1 0.000000207 0.000000239 -0.000000204 42 1 -0.000000088 0.000002217 0.000000240 43 1 -0.000000377 0.000001992 -0.000000276 44 1 0.000001108 0.000000623 0.000001740 45 1 0.000000786 0.000000755 -0.000002528 46 1 0.000000369 0.000000480 0.000000134 47 1 -0.000001568 -0.000000202 0.000000075 48 1 -0.000000485 0.000000445 -0.000000631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005670 RMS 0.000001664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003909 RMS 0.000000953 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 DE= 2.54D-10 DEPred=-3.02D-10 R=-8.42D-01 Trust test=-8.42D-01 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00000 0.00218 0.00315 0.00425 0.00515 Eigenvalues --- 0.00532 0.00614 0.00820 0.00911 0.01266 Eigenvalues --- 0.01440 0.01613 0.01632 0.01679 0.01841 Eigenvalues --- 0.01907 0.01966 0.02020 0.02057 0.02080 Eigenvalues --- 0.02167 0.02203 0.02243 0.02300 0.02348 Eigenvalues --- 0.02352 0.02416 0.02445 0.02599 0.02879 Eigenvalues --- 0.02996 0.03153 0.03563 0.03665 0.04428 Eigenvalues --- 0.04732 0.04845 0.04967 0.05099 0.05309 Eigenvalues --- 0.05506 0.05681 0.06157 0.06425 0.07086 Eigenvalues --- 0.07152 0.07627 0.08013 0.08631 0.10273 Eigenvalues --- 0.11121 0.12233 0.12872 0.13149 0.13843 Eigenvalues --- 0.14114 0.14404 0.14503 0.15012 0.15132 Eigenvalues --- 0.15277 0.15582 0.15627 0.15929 0.16120 Eigenvalues --- 0.16585 0.16778 0.17663 0.18043 0.19398 Eigenvalues --- 0.19625 0.20484 0.20717 0.21120 0.21247 Eigenvalues --- 0.21517 0.22173 0.22859 0.23156 0.23263 Eigenvalues --- 0.23569 0.23819 0.24991 0.25608 0.26277 Eigenvalues --- 0.27362 0.27919 0.28838 0.29333 0.29880 Eigenvalues --- 0.30318 0.31284 0.31654 0.32517 0.32900 Eigenvalues --- 0.33191 0.33445 0.33803 0.34292 0.34687 Eigenvalues --- 0.34842 0.34966 0.35111 0.35408 0.35586 Eigenvalues --- 0.35748 0.35975 0.36260 0.36459 0.36738 Eigenvalues --- 0.37010 0.37541 0.38160 0.38333 0.39364 Eigenvalues --- 0.39611 0.40139 0.40961 0.41904 0.42667 Eigenvalues --- 0.44104 0.45358 0.45794 0.46170 0.47010 Eigenvalues --- 0.47340 0.47936 0.48386 0.49173 0.49571 Eigenvalues --- 0.50416 0.51476 0.52625 0.54372 0.56857 Eigenvalues --- 0.60098 0.61914 1.25430 Eigenvalue 1 is 4.95D-06 Eigenvector: D38 D37 D35 D101 D34 1 0.22746 0.21537 0.17932 0.17269 0.16722 D106 D36 D102 D29 D54 1 -0.16583 0.15948 0.15870 -0.15855 -0.15823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 248 247 246 245 244 RFO step: Lambda=-4.39124635D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.00847 -0.04181 0.93006 0.01084 0.10937 Iteration 1 RMS(Cart)= 0.00005682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24841 0.00000 0.00001 0.00001 0.00002 3.24843 R3 2.56285 0.00000 -0.00001 0.00001 0.00000 2.56286 R4 2.53569 0.00000 0.00000 -0.00001 0.00000 2.53569 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64894 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55465 0.00000 -0.00001 0.00000 -0.00001 2.55465 R8 2.54388 0.00000 0.00000 0.00000 -0.00001 2.54388 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56900 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49256 R13 2.46014 0.00000 0.00001 0.00000 0.00001 2.46015 R14 2.60673 0.00000 -0.00001 0.00000 -0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 0.00000 2.04209 R18 2.93606 0.00000 0.00001 0.00001 0.00002 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06094 0.00000 -0.00001 0.00001 0.00000 2.06094 R21 2.95613 0.00000 0.00000 0.00001 0.00001 2.95614 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90145 0.00000 0.00001 0.00001 0.00001 2.90147 R24 2.84627 0.00000 0.00001 0.00000 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 -0.00001 0.00001 0.00000 2.04027 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78692 R32 2.71389 0.00000 -0.00001 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 -0.00001 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61834 0.00000 0.00000 0.00001 0.00001 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04842 0.00000 0.00000 0.00000 0.00001 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00000 -0.00001 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 -0.00001 0.00000 2.63556 R45 2.61842 0.00000 0.00001 0.00000 0.00001 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00001 0.00000 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56225 0.00000 -0.00001 0.00000 -0.00001 1.56224 A2 1.86724 0.00000 -0.00001 -0.00001 -0.00002 1.86722 A3 1.91281 0.00000 0.00000 0.00000 0.00001 1.91281 A4 2.10681 0.00000 0.00001 -0.00001 0.00000 2.10681 A5 2.26126 0.00000 -0.00001 0.00001 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95886 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20987 0.00000 0.00001 0.00000 0.00000 2.20988 A15 1.95485 0.00000 -0.00001 0.00000 -0.00001 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 -0.00001 -0.00001 1.85571 A18 1.92852 0.00000 0.00002 0.00002 0.00003 1.92855 A19 1.91802 0.00000 0.00000 -0.00002 -0.00002 1.91800 A20 1.89863 0.00000 0.00000 0.00001 0.00001 1.89864 A21 1.91665 0.00000 0.00000 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-0.00002 0.00133 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00868 D124 -3.13967 0.00000 0.00000 0.00002 0.00001 -3.13966 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 0.000057 0.000004 NO Predicted change in Energy=-7.625134D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988551 7.925122 6.666754 2 9 0 -2.032085 10.800161 2.837384 3 9 0 2.387676 9.510137 -0.021410 4 8 0 1.075894 8.398679 4.442620 5 7 0 1.120342 11.153814 5.092913 6 7 0 2.125819 10.890922 5.957453 7 7 0 2.739739 12.499684 4.489594 8 7 0 -0.505186 7.357832 6.483497 9 7 0 3.779357 4.284782 11.994558 10 6 0 3.068400 11.722534 5.555491 11 6 0 1.508210 12.107772 4.225922 12 6 0 -0.107249 10.392677 5.135204 13 6 0 -0.066072 9.168001 4.179974 14 6 0 -1.360521 8.308916 4.362939 15 6 0 -1.357702 7.090915 3.428117 16 6 0 -1.491151 7.853071 5.792532 17 6 0 -2.205403 7.240665 8.035382 18 6 0 -0.886416 7.012526 7.763430 19 6 0 2.993042 4.750032 11.280855 20 6 0 0.113049 6.438043 8.683214 21 6 0 -0.104065 6.415736 10.065695 22 6 0 0.834614 5.860848 10.920552 23 6 0 2.016621 5.324500 10.398223 24 6 0 2.249163 5.351316 9.019372 25 6 0 1.301616 5.905002 8.172557 26 6 0 0.048605 9.657450 2.738930 27 6 0 1.174547 9.344528 1.979887 28 6 0 1.292253 9.826361 0.686089 29 6 0 0.322421 10.622792 0.099450 30 6 0 -0.806436 10.941958 0.845725 31 6 0 -0.921970 10.458228 2.137369 32 1 0 4.026214 11.775191 6.052772 33 1 0 0.868650 12.478518 3.437717 34 1 0 0.945579 7.984826 5.312600 35 1 0 -2.220475 8.939497 4.125047 36 1 0 -2.753260 7.027842 8.941048 37 1 0 -1.004681 6.851728 10.484437 38 1 0 0.662266 5.848785 11.990677 39 1 0 3.167293 4.937747 8.617999 40 1 0 1.476130 5.923355 7.103267 41 1 0 1.956057 8.733206 2.410539 42 1 0 0.450977 10.983037 -0.913943 43 1 0 -1.596927 11.561167 0.438712 44 1 0 -0.943543 11.046105 4.882754 45 1 0 -0.223608 10.055651 6.165875 46 1 0 -0.469859 6.482144 3.610082 47 1 0 -2.246600 6.478230 3.596344 48 1 0 -1.352138 7.410975 2.383761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883109 0.000000 3 F 8.726261 5.419516 0.000000 4 O 4.657332 4.243046 4.783689 0.000000 5 N 5.457512 3.892335 5.519430 2.831188 0.000000 6 N 5.954482 5.199157 6.141820 3.099732 1.351860 7 N 7.647219 5.328084 5.423145 4.425927 2.190390 8 N 2.553919 5.241678 7.437398 2.783587 4.357240 9 N 9.351051 12.652148 13.176669 9.014689 10.093893 10 C 7.234771 5.852677 6.038204 4.031945 2.081431 11 C 6.608561 4.021389 5.055789 3.740485 1.346161 12 C 4.091012 3.025064 5.796050 2.419820 1.445025 13 C 4.033573 2.886469 4.877455 1.401758 2.486863 14 C 2.846989 2.997435 5.891896 2.439370 3.844605 15 C 3.720798 3.816053 5.637352 2.943103 5.041765 16 C 1.735414 4.208426 7.182833 2.951215 4.266646 17 C 1.718996 6.302320 9.547712 5.001585 5.918737 18 C 2.540572 6.318597 8.806900 4.098763 5.320621 19 C 8.194546 11.538985 12.278692 7.984331 9.099784 20 C 3.987159 7.602855 9.506954 4.770094 6.011938 21 C 4.706517 8.671154 10.841300 6.078102 6.976898 22 C 6.080511 9.897089 11.638550 6.961494 7.877722 23 C 6.763050 10.175518 11.235034 6.767920 7.932876 24 C 6.292292 9.286332 9.952423 5.622244 7.096499 25 C 4.975325 7.971212 9.017629 4.492416 6.088275 26 C 5.258620 2.375868 3.621110 2.354228 2.988137 27 C 6.427505 3.624453 2.346124 2.639966 3.601025 28 C 7.596601 4.077693 1.341829 4.024502 4.605625 29 C 7.833865 3.615445 2.349018 4.937361 5.084618 30 C 6.909942 2.342867 3.606160 4.790521 4.668614 31 C 5.585939 1.356206 4.063614 3.680678 3.659250 32 H 8.025394 6.927654 6.686626 4.764222 3.122744 33 H 6.785138 3.404635 4.804611 4.206884 2.134915 34 H 4.161091 4.787409 5.732180 0.972173 3.181397 35 H 2.842389 2.270603 6.225255 3.355501 4.123229 36 H 2.456193 7.211463 10.626226 6.064443 6.843725 37 H 4.434255 8.667358 11.355530 6.574602 7.217493 38 H 6.781135 10.749810 12.675677 7.977857 8.713915 39 H 7.115208 9.737399 9.805812 5.812554 7.433420 40 H 4.912331 7.368078 8.028509 3.656017 5.614785 41 H 6.574003 4.512181 2.589265 2.239632 3.708490 42 H 8.868380 4.502388 2.591689 5.980151 6.046448 43 H 7.344791 2.553844 4.505053 5.759913 5.404727 44 H 4.135850 2.330011 6.124300 3.358677 2.077352 45 H 3.526321 3.860536 6.737871 2.721006 2.040445 46 H 4.215357 4.656488 5.524671 2.599150 5.152866 47 H 3.474392 4.393305 6.614917 3.929794 5.952907 48 H 4.613699 3.486357 4.917067 3.333137 5.240373 6 7 8 9 10 6 N 0.000000 7 N 2.262659 0.000000 8 N 4.436398 6.398737 0.000000 9 N 9.100654 11.175415 7.627105 0.000000 10 C 1.319702 1.359454 5.716847 9.863428 0.000000 11 C 2.204624 1.319008 5.631371 11.256509 2.085751 12 C 2.431241 3.600227 3.344627 9.973105 3.468416 13 C 3.306399 4.366756 2.962389 9.985033 4.271136 14 C 4.622099 5.864359 2.476475 10.042590 5.717544 15 C 5.742170 6.868082 3.183297 10.375340 6.750408 16 C 4.726331 6.417873 1.301853 8.886848 5.984851 17 C 6.033378 8.042657 2.304955 7.760778 7.351872 18 C 5.232310 7.346829 1.379420 6.863852 6.534504 19 C 8.173201 10.307400 6.484818 1.159362 9.022265 20 C 5.595458 7.824924 2.463124 5.389188 6.814881 21 C 6.471268 8.728948 3.725665 4.831402 7.653011 22 C 7.183397 9.437206 4.870675 3.508416 8.254275 23 C 7.121616 9.322985 5.081242 2.595485 8.092783 24 C 6.330702 8.476952 4.247729 3.511513 7.298085 25 C 5.517734 7.689099 2.868479 4.834460 6.619233 26 C 4.024322 4.287811 4.429076 11.333611 4.617007 27 C 4.372332 4.324751 5.201055 11.518668 4.693244 28 C 5.442004 4.869140 6.552432 12.836521 5.519171 29 C 6.135173 5.351591 7.218099 13.914538 6.206305 30 C 5.893258 5.317861 6.687390 13.771128 6.148621 31 C 4.906045 4.807142 5.354904 12.545042 5.404172 32 H 2.098218 2.150217 6.342883 9.564099 1.080495 33 H 3.232647 2.146595 6.114379 12.199552 3.145692 34 H 3.202217 4.927504 1.966937 8.146729 4.305326 35 H 5.104512 6.116498 3.317555 10.935884 6.145215 36 H 6.901495 8.940332 3.346981 7.715141 8.209377 37 H 6.827056 9.047554 4.063638 5.635308 8.037989 38 H 7.997807 10.237998 5.828310 3.487461 9.038918 39 H 6.603292 8.626090 4.888763 3.493156 7.444601 40 H 5.139232 7.188609 2.523381 5.649292 6.209785 41 H 4.155137 4.372984 4.953621 10.722235 4.479299 42 H 7.073166 6.061095 8.293280 14.918919 7.017929 43 H 6.690634 6.008089 7.443075 14.676096 6.926236 44 H 3.255771 3.979200 4.044489 10.890318 4.123811 45 H 2.502184 4.191020 2.731006 9.126894 3.740106 46 H 5.628945 6.876471 3.004096 9.653169 6.615557 47 H 6.645656 7.868888 3.484520 10.566616 7.719470 48 H 6.080913 6.860974 4.186644 11.334582 6.941944 11 12 13 14 15 11 C 0.000000 12 C 2.525480 0.000000 13 C 3.335076 1.553702 0.000000 14 C 4.762320 2.551302 1.564321 0.000000 15 C 5.832563 3.921659 2.558883 1.535391 0.000000 16 C 5.436259 2.965950 2.521950 1.506186 2.487800 17 C 7.210523 4.769535 4.812020 3.916864 4.686995 18 C 6.649039 4.352022 4.261478 3.669978 4.361559 19 C 10.301124 8.900577 8.905007 8.914972 9.277619 20 C 7.345730 5.317522 5.269149 4.933189 5.495944 21 C 8.312740 6.334493 6.497547 6.138749 6.788587 22 C 9.181278 7.409105 7.562003 7.335799 7.902904 23 C 9.185236 7.608982 7.601100 7.532362 7.942837 24 C 8.317203 6.786365 6.583856 6.592388 6.877341 25 C 7.354792 5.599075 5.334646 5.232491 5.566694 26 C 3.216468 2.511369 1.526211 2.538028 3.006623 27 C 3.576524 3.563375 2.531932 3.630151 3.686248 28 C 4.216858 4.698291 3.806011 4.781117 4.692936 29 C 4.543020 5.059287 4.349485 5.134555 5.135853 30 C 4.259394 4.380662 3.848672 4.428398 4.669386 31 C 3.604000 3.107262 2.563100 3.124905 3.632449 32 H 3.128632 4.454076 5.201117 6.624765 7.603802 33 H 1.080628 2.860869 3.519116 4.817761 5.829494 34 H 4.300710 2.633944 1.925145 2.514953 3.107323 35 H 4.893999 2.756423 2.167183 1.092587 2.155770 36 H 8.136229 5.727821 5.871038 4.953782 5.687175 37 H 8.550417 6.477499 6.781767 6.302599 7.069193 38 H 10.009094 8.260546 8.517908 8.265972 8.884852 39 H 8.570423 7.253189 6.931505 7.069046 7.214332 40 H 6.821082 5.133732 4.631604 4.609435 4.785450 41 H 3.857963 3.799326 2.721939 3.871896 3.835829 42 H 5.366654 6.103468 5.432282 6.186916 6.105196 43 H 4.927840 5.063748 4.697638 5.102214 5.383022 44 H 2.751301 1.090911 2.188866 2.817141 4.234504 45 H 3.312675 1.090601 2.180951 2.755763 4.191795 46 H 5.994973 4.213045 2.775184 2.167295 1.091778 47 H 6.796081 4.718878 3.511438 2.173526 1.092622 48 H 5.799573 4.243905 2.822674 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432196 0.000000 18 C 2.226356 1.365919 0.000000 19 C 7.736829 6.615148 5.704503 0.000000 20 C 3.596082 2.537540 1.474775 4.229832 0.000000 21 C 4.716976 3.036165 2.503728 3.720653 1.399603 22 C 5.972832 4.412460 3.775675 2.454087 2.420638 23 C 6.317477 5.203863 4.268394 1.436124 2.793711 24 C 5.537257 4.937716 3.764155 2.455444 2.420116 25 C 4.154400 3.755263 2.486258 3.722418 1.399141 26 C 3.866667 6.242901 5.754606 10.281875 6.760418 27 C 4.885351 7.247022 6.567737 10.532062 7.383023 28 C 6.141414 8.539996 7.921681 11.870589 8.765001 29 C 6.585710 8.989310 8.557564 12.909119 9.551805 30 C 5.872048 8.206573 7.956222 12.714870 9.086084 31 C 4.524492 6.840064 6.597476 11.467962 7.751209 32 H 6.774368 7.957746 7.052890 8.817775 7.121604 33 H 5.701629 7.617312 7.188123 11.214159 8.035765 34 H 2.487036 4.230368 3.210629 7.090562 3.800880 35 H 2.119609 4.263447 4.327905 9.794793 5.699078 36 H 3.490999 1.079662 2.207289 6.609320 2.937698 37 H 4.822169 2.755154 2.728318 4.586197 2.159828 38 H 6.860858 5.079883 4.649981 2.672756 3.404141 39 H 6.179278 5.874414 4.633309 2.675146 3.403461 40 H 3.774465 4.019681 2.683977 4.596732 2.149215 41 H 4.908743 7.154320 6.300304 9.778728 6.928991 42 H 7.651494 10.057442 9.635890 13.929306 10.624340 43 H 6.513414 8.760502 8.651385 13.601892 9.856076 44 H 3.364972 5.100268 4.956946 9.801680 6.065816 45 H 2.568542 3.917488 3.500300 8.041110 4.420115 46 H 2.772285 4.813600 4.207746 8.592593 5.106701 47 H 2.698913 4.504227 4.415901 9.460033 5.607656 48 H 3.440130 5.718207 5.414471 10.252780 6.540373 21 22 23 24 25 21 C 0.000000 22 C 1.385568 0.000000 23 C 2.408045 1.399156 0.000000 24 C 2.786658 2.423852 1.398580 0.000000 25 C 2.412624 2.787744 2.408693 1.386185 0.000000 26 C 8.013333 9.053780 9.017334 7.926487 6.721251 27 C 8.694421 9.601410 9.366861 8.164244 7.084889 28 C 10.077652 10.985398 10.729259 9.507119 8.451293 29 C 10.826229 11.833626 11.704996 10.538776 9.401672 30 C 10.295039 11.402318 11.435720 10.363419 9.137684 31 C 8.936949 10.068058 10.160324 9.137756 7.880336 32 H 7.866798 8.298255 8.033232 7.295532 6.809996 33 H 9.035131 9.989371 10.047211 9.157385 8.112785 34 H 5.114265 5.997726 5.838495 4.730207 3.554123 35 H 6.792632 8.061671 8.388916 7.537050 6.164059 36 H 2.942404 4.260652 5.270341 5.276468 4.277074 37 H 1.084686 2.134256 3.386462 3.871066 3.400012 38 H 2.148081 1.083983 2.155241 3.405052 3.871688 39 H 3.870666 3.405181 2.154721 1.084021 2.148197 40 H 3.393439 3.871319 3.392269 2.143890 1.083593 41 H 8.259309 9.051431 8.684816 7.429654 6.451968 42 H 11.904653 12.901135 12.745014 11.559433 10.443875 43 H 11.017391 12.176822 12.294129 11.268646 10.010301 44 H 7.000565 8.154982 8.480550 7.728881 6.503421 45 H 5.335903 6.428309 6.731655 6.032230 4.856023 46 H 6.466309 7.451888 7.321310 6.158918 4.928225 47 H 6.815193 7.969885 8.109975 7.133796 5.818948 48 H 7.846037 8.947713 8.940554 7.825784 6.543740 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406106 1.385616 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442392 2.786108 2.382128 1.390364 0.000000 31 C 1.394681 2.379183 2.721810 2.393471 1.384083 32 H 5.593545 5.534304 6.330384 7.105502 7.152770 33 H 3.019802 3.469977 3.845105 3.858253 3.447513 34 H 3.197814 3.606687 4.991597 5.875723 5.636235 35 H 2.754178 4.036327 4.995219 5.050270 4.094301 36 H 7.295995 8.321806 9.609486 10.027828 9.200254 37 H 8.305081 9.126361 10.494378 11.127896 10.472537 38 H 10.023839 10.615958 12.000488 12.818265 12.341290 39 H 8.158754 8.213117 9.504184 10.629144 10.594777 40 H 5.918508 6.168015 7.513152 8.512885 8.339863 41 H 2.144865 1.081635 2.146940 3.403004 3.867634 42 H 3.906733 3.403310 2.146100 1.083175 2.163148 43 H 3.409240 3.869080 3.379069 2.163226 1.083493 44 H 2.740202 3.975967 4.909029 4.966071 4.040699 45 H 3.460725 4.470239 5.690208 6.117297 5.424871 46 H 3.333209 3.681691 4.778971 5.486093 5.257841 47 H 4.013797 4.746878 5.674773 6.000461 5.437356 48 H 2.671120 3.207161 3.963457 4.282289 3.889883 31 32 33 34 35 31 C 0.000000 32 H 6.445874 0.000000 33 H 2.996464 4.159735 0.000000 34 H 4.437065 4.940145 4.869740 0.000000 35 H 2.818425 7.125897 4.747608 3.513627 0.000000 36 H 7.836531 8.765884 8.550716 5.269048 5.208853 37 H 9.093252 8.318056 9.210125 5.642280 6.802850 38 H 10.992927 9.038648 10.823543 7.017097 8.929212 39 H 9.444381 7.353147 9.433044 5.014615 8.076426 40 H 7.139755 6.469193 7.534949 2.781661 5.624215 41 H 3.366506 5.177363 4.032979 3.162767 4.519459 42 H 3.386874 7.870511 4.620374 6.928473 6.058393 43 H 2.134826 7.948786 3.989315 6.558151 4.566293 44 H 2.807705 5.157421 2.724699 3.622842 2.577300 45 H 4.108362 4.585914 3.808696 2.526538 3.065657 46 H 4.264098 7.361913 6.146366 2.675834 3.060789 47 H 4.441131 8.569716 6.762648 3.924968 2.517548 48 H 3.087314 7.838029 5.632293 3.766551 2.474362 36 37 38 39 40 36 H 0.000000 37 H 2.338930 0.000000 38 H 4.728238 2.460359 0.000000 39 H 6.286955 4.955026 4.298850 0.000000 40 H 4.741842 4.295184 4.955271 2.475049 0.000000 41 H 8.230035 8.803054 10.088252 7.375985 5.490655 42 H 11.091959 12.211049 13.890083 11.609557 9.535565 43 H 9.704528 11.110633 13.083699 11.552845 9.254454 44 H 5.990931 6.998242 8.950605 8.256093 6.085069 45 H 4.823727 5.433707 7.239531 6.610904 4.565488 46 H 5.825023 6.905026 8.480403 6.379128 4.037507 47 H 5.396724 7.009114 8.906320 7.543231 5.144426 48 H 6.716244 8.127388 9.939371 8.087511 5.699636 41 42 43 44 45 41 H 0.000000 42 H 4.287096 0.000000 43 H 4.950674 2.521472 0.000000 44 H 4.457470 5.962413 4.521251 0.000000 45 H 4.538982 7.172095 6.078897 1.773614 0.000000 46 H 3.520122 6.447696 6.092976 4.761703 4.400303 47 H 4.914609 6.921915 6.019051 4.921209 4.846950 48 H 3.562748 5.185143 4.589906 4.430135 4.751029 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773416 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329286 0.0729439 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6001001908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5576501576 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000033 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3644. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3521 703. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3644. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3603 3437. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001445 -0.000003169 0.000000852 2 9 0.000002486 0.000000465 -0.000001190 3 9 0.000000898 0.000000263 -0.000001279 4 8 0.000001760 -0.000002735 0.000000521 5 7 -0.000001585 -0.000004058 0.000003386 6 7 0.000000246 -0.000000528 -0.000000384 7 7 0.000003412 0.000000171 0.000001465 8 7 -0.000000930 -0.000000354 -0.000002308 9 7 -0.000002533 0.000000000 -0.000003404 10 6 -0.000002166 0.000002308 0.000000086 11 6 0.000001654 -0.000000891 0.000000288 12 6 0.000001829 -0.000002311 0.000005604 13 6 -0.000003433 0.000003585 -0.000002115 14 6 0.000001541 0.000000058 0.000002642 15 6 0.000000091 0.000004029 -0.000001025 16 6 0.000001877 0.000003416 0.000002914 17 6 -0.000002542 0.000002838 -0.000000080 18 6 -0.000002775 -0.000002105 -0.000002743 19 6 0.000000882 -0.000002698 0.000001968 20 6 0.000001310 -0.000000119 -0.000000108 21 6 0.000003375 -0.000003606 0.000003421 22 6 0.000000121 -0.000000779 -0.000001990 23 6 -0.000003372 -0.000000552 -0.000000945 24 6 -0.000000121 -0.000001902 0.000000629 25 6 0.000001893 -0.000000403 -0.000001591 26 6 0.000002161 -0.000000067 -0.000000911 27 6 0.000001250 0.000000435 -0.000002338 28 6 -0.000002271 0.000001031 0.000003614 29 6 0.000000182 0.000001642 0.000000010 30 6 0.000000702 0.000002073 -0.000000488 31 6 -0.000005061 0.000002030 0.000002914 32 1 0.000000049 -0.000001554 -0.000000359 33 1 -0.000001110 0.000001168 -0.000000326 34 1 0.000000486 -0.000001297 0.000001420 35 1 -0.000000903 0.000000912 -0.000000672 36 1 0.000001162 0.000000730 -0.000002461 37 1 0.000000730 -0.000001308 0.000000903 38 1 -0.000000148 -0.000001008 -0.000001920 39 1 -0.000000070 -0.000000816 -0.000001503 40 1 -0.000000321 -0.000001128 -0.000000877 41 1 -0.000000379 0.000001206 -0.000000372 42 1 -0.000000304 0.000001112 0.000000750 43 1 0.000000389 0.000000505 0.000000585 44 1 -0.000000279 -0.000000350 -0.000000019 45 1 -0.000000550 0.000002180 -0.000002303 46 1 0.000000402 0.000000117 0.000000463 47 1 -0.000001065 0.000000608 -0.000000021 48 1 -0.000000413 0.000000856 -0.000000706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005604 RMS 0.000001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005291 RMS 0.000001182 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 DE= 4.52D-10 DEPred=-7.63D-10 R=-5.92D-01 Trust test=-5.92D-01 RLast= 3.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00045 0.00215 0.00369 0.00407 0.00485 Eigenvalues --- 0.00576 0.00685 0.00860 0.01272 0.01354 Eigenvalues --- 0.01547 0.01627 0.01690 0.01829 0.01892 Eigenvalues --- 0.01919 0.01998 0.02036 0.02083 0.02106 Eigenvalues --- 0.02176 0.02208 0.02268 0.02301 0.02357 Eigenvalues --- 0.02382 0.02425 0.02486 0.02636 0.02888 Eigenvalues --- 0.03101 0.03165 0.03553 0.04198 0.04514 Eigenvalues --- 0.04722 0.04767 0.04986 0.05272 0.05345 Eigenvalues --- 0.05496 0.05669 0.06132 0.06485 0.06526 Eigenvalues --- 0.07188 0.07729 0.07956 0.08653 0.10425 Eigenvalues --- 0.11260 0.12267 0.12479 0.13065 0.13807 Eigenvalues --- 0.14294 0.14396 0.14730 0.15018 0.15182 Eigenvalues --- 0.15323 0.15607 0.15632 0.16073 0.16204 Eigenvalues --- 0.16559 0.17368 0.17745 0.19147 0.19317 Eigenvalues --- 0.19647 0.19726 0.20821 0.20934 0.21433 Eigenvalues --- 0.21537 0.22303 0.22484 0.23157 0.23459 Eigenvalues --- 0.23555 0.24047 0.25290 0.25804 0.26447 Eigenvalues --- 0.27383 0.28070 0.28865 0.29608 0.29925 Eigenvalues --- 0.30374 0.31401 0.31730 0.32582 0.32862 Eigenvalues --- 0.33279 0.33495 0.34023 0.34180 0.34666 Eigenvalues --- 0.34767 0.34974 0.35080 0.35499 0.35597 Eigenvalues --- 0.35776 0.35925 0.36342 0.36534 0.36799 Eigenvalues --- 0.37338 0.37383 0.37701 0.38631 0.39336 Eigenvalues --- 0.39902 0.40056 0.41760 0.41899 0.42713 Eigenvalues --- 0.44120 0.45557 0.45887 0.46016 0.46850 Eigenvalues --- 0.47416 0.47712 0.48701 0.48945 0.49513 Eigenvalues --- 0.50299 0.51571 0.52699 0.54431 0.56937 Eigenvalues --- 0.60134 0.62165 1.26277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 249 248 247 246 245 RFO step: Lambda=-8.01378735D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.01284 0.01836 0.04950 0.90103 0.01827 Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24843 0.00000 -0.00001 0.00000 -0.00001 3.24842 R3 2.56286 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53569 0.00000 0.00001 0.00000 0.00001 2.53569 R5 2.64894 0.00000 0.00001 0.00000 0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55465 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 -0.00001 0.00000 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00001 2.04210 R18 2.93607 0.00000 -0.00001 0.00000 -0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06094 0.00000 -0.00001 0.00000 -0.00001 2.06093 R21 2.95614 0.00000 -0.00001 0.00000 -0.00001 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90147 0.00000 -0.00001 0.00000 -0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04027 0.00000 -0.00001 0.00000 -0.00001 2.04026 R31 2.78692 0.00000 0.00001 0.00000 0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00001 0.00000 0.00001 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 -0.00001 -0.00001 0.00000 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63556 0.00000 0.00001 0.00000 0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86722 0.00000 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0.00003 0.00000 0.00003 -0.02620 D106 3.10455 0.00000 0.00004 0.00000 0.00003 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14066 0.00000 0.00001 0.00000 0.00001 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00920 0.00000 0.00001 0.00000 0.00001 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14119 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13864 0.00000 0.00001 0.00000 0.00001 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14131 0.00000 0.00001 0.00000 0.00001 3.14133 D119 -3.13974 0.00000 -0.00001 0.00000 -0.00001 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00001 0.00123 D121 3.13231 0.00000 0.00001 0.00000 0.00001 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13966 0.00000 -0.00002 0.00000 -0.00002 -3.13967 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.011774D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988518 7.925129 6.666740 2 9 0 -2.032082 10.800181 2.837389 3 9 0 2.387617 9.510106 -0.021476 4 8 0 1.075911 8.398687 4.442606 5 7 0 1.120343 11.153809 5.092953 6 7 0 2.125802 10.890919 5.957512 7 7 0 2.739759 12.499670 4.489653 8 7 0 -0.505160 7.357814 6.483474 9 7 0 3.779326 4.284829 11.994642 10 6 0 3.068392 11.722530 5.555562 11 6 0 1.508232 12.107758 4.225959 12 6 0 -0.107247 10.392679 5.135213 13 6 0 -0.066057 9.168021 4.179966 14 6 0 -1.360501 8.308940 4.362934 15 6 0 -1.357693 7.090957 3.428093 16 6 0 -1.491119 7.853084 5.792523 17 6 0 -2.205376 7.240675 8.035364 18 6 0 -0.886394 7.012503 7.763405 19 6 0 2.993021 4.750046 11.280908 20 6 0 0.113069 6.438022 8.683201 21 6 0 -0.104055 6.415727 10.065683 22 6 0 0.834610 5.860849 10.920553 23 6 0 2.016615 5.324488 10.398244 24 6 0 2.249173 5.351283 9.019396 25 6 0 1.301640 5.904968 8.172562 26 6 0 0.048613 9.657476 2.738920 27 6 0 1.174541 9.344545 1.979859 28 6 0 1.292213 9.826350 0.686050 29 6 0 0.322365 10.622763 0.099413 30 6 0 -0.806474 10.941942 0.845707 31 6 0 -0.921982 10.458240 2.137365 32 1 0 4.026202 11.775169 6.052851 33 1 0 0.868681 12.478506 3.437744 34 1 0 0.945598 7.984819 5.312580 35 1 0 -2.220458 8.939524 4.125052 36 1 0 -2.753231 7.027869 8.941030 37 1 0 -1.004670 6.851724 10.484422 38 1 0 0.662249 5.848809 11.990675 39 1 0 3.167306 4.937708 8.618035 40 1 0 1.476164 5.923298 7.103272 41 1 0 1.956063 8.733236 2.410505 42 1 0 0.450892 10.982977 -0.913994 43 1 0 -1.596982 11.561128 0.438690 44 1 0 -0.943534 11.046108 4.882738 45 1 0 -0.223646 10.055659 6.165877 46 1 0 -0.469862 6.482168 3.610065 47 1 0 -2.246604 6.478285 3.596304 48 1 0 -1.352113 7.411029 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883096 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657319 4.243055 4.783706 0.000000 5 N 5.457465 3.892353 5.519522 2.831188 0.000000 6 N 5.954426 5.199173 6.141945 3.099748 1.351858 7 N 7.647176 5.328105 5.423263 4.425908 2.190393 8 N 2.553918 5.241690 7.437398 2.783585 4.357222 9 N 9.351045 12.652176 13.176777 9.014740 10.093878 10 C 7.234717 5.852694 6.038346 4.031945 2.081428 11 C 6.608522 4.021406 5.055869 3.740461 1.346163 12 C 4.090978 3.025069 5.796096 2.419829 1.445020 13 C 4.033560 2.886471 4.877464 1.401765 2.486854 14 C 2.846977 2.997430 5.891878 2.439366 3.844580 15 C 3.720789 3.816029 5.637300 2.943097 5.041744 16 C 1.735411 4.208424 7.182819 2.951203 4.266605 17 C 1.718988 6.302306 9.547699 5.001574 5.918683 18 C 2.540568 6.318602 8.806903 4.098762 5.320594 19 C 8.194542 11.539013 12.278785 7.984377 9.099774 20 C 3.987160 7.602869 9.506980 4.770107 6.011915 21 C 4.706510 8.671157 10.841327 6.078112 6.976863 22 C 6.080500 9.897094 11.638595 6.961512 7.877689 23 C 6.763047 10.175543 11.235105 6.767957 7.932868 24 C 6.292304 9.286379 9.952504 5.622297 7.096514 25 C 4.975340 7.971254 9.017683 4.492456 6.088283 26 C 5.258608 2.375871 3.621111 2.354238 2.988159 27 C 6.427493 3.624454 2.346125 2.639981 3.601074 28 C 7.596576 4.077689 1.341832 4.024515 4.605702 29 C 7.833835 3.615441 2.349018 4.937375 5.084705 30 C 6.909914 2.342864 3.606159 4.790533 4.668685 31 C 5.585917 1.356201 4.063618 3.680688 3.659291 32 H 8.025333 6.927669 6.686772 4.764214 3.122740 33 H 6.785105 3.404648 4.804661 4.206853 2.134918 34 H 4.161080 4.787422 5.732196 0.972175 3.181394 35 H 2.842375 2.270596 6.225240 3.355502 4.123208 36 H 2.456182 7.211437 10.626209 6.064428 6.843658 37 H 4.434248 8.667353 11.355549 6.574607 7.217448 38 H 6.781113 10.749798 12.675715 7.977866 8.713865 39 H 7.115224 9.737458 9.805910 5.812617 7.433449 40 H 4.912359 7.368144 8.028572 3.656077 5.614823 41 H 6.573999 4.512183 2.589265 2.239649 3.708522 42 H 8.868343 4.502383 2.591688 5.980165 6.046550 43 H 7.344758 2.553842 4.505050 5.759924 5.404807 44 H 4.135835 2.329993 6.124311 3.358677 2.077349 45 H 3.526264 3.860516 6.737927 2.721042 2.040443 46 H 4.215333 4.656479 5.524643 2.599151 5.152858 47 H 3.474388 4.393263 6.614853 3.929794 5.952884 48 H 4.613698 3.486332 4.916988 3.333120 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436376 6.398711 0.000000 9 N 9.100632 11.175382 7.627125 0.000000 10 C 1.319702 1.359452 5.716820 9.863395 0.000000 11 C 2.204624 1.319010 5.631349 11.256488 2.085748 12 C 2.431240 3.600223 3.344630 9.973116 3.468411 13 C 3.306402 4.366737 2.962399 9.985073 4.271129 14 C 4.622078 5.864333 2.476477 10.042622 5.717521 15 C 5.742161 6.868056 3.183296 10.375407 6.750393 16 C 4.726286 6.417831 1.301852 8.886862 5.984805 17 C 6.033312 8.042603 2.304955 7.760771 7.351807 18 C 5.232273 7.346798 1.379421 6.863856 6.534466 19 C 8.173185 10.307374 6.484837 1.159361 9.022239 20 C 5.595424 7.824891 2.463133 5.389186 6.814842 21 C 6.471220 8.728903 3.725673 4.831383 7.652958 22 C 7.183353 9.437161 4.870684 3.508399 8.254223 23 C 7.121599 9.322962 5.081259 2.595482 8.092758 24 C 6.330712 8.476950 4.247755 3.511521 7.298085 25 C 5.517735 7.689090 2.868503 4.834467 6.619224 26 C 4.024355 4.287820 4.429085 11.333664 4.617032 27 C 4.372402 4.324787 5.201062 11.518746 4.693308 28 C 5.442104 4.869233 6.552431 12.836606 5.519281 29 C 6.135277 5.351708 7.218097 13.914613 6.206425 30 C 5.893335 5.317954 6.687390 13.771183 6.148711 31 C 4.906090 4.807186 5.354908 12.545087 5.404218 32 H 2.098215 2.150215 6.342847 9.564048 1.080494 33 H 3.232649 2.146601 6.114360 12.199537 3.145693 34 H 3.202224 4.927484 1.966934 8.146772 4.305319 35 H 5.104491 6.116480 3.317560 10.935906 6.145194 36 H 6.901413 8.940263 3.346979 7.715123 8.209295 37 H 6.826996 9.047503 4.063647 5.635275 8.037925 38 H 7.997745 10.237936 5.828311 3.487437 9.038849 39 H 6.603320 8.626100 4.888791 3.493178 7.444617 40 H 5.139266 7.188626 2.523417 5.649304 6.209806 41 H 4.155198 4.372992 4.953634 10.722327 4.479346 42 H 7.073288 6.061244 8.293273 14.919000 7.018077 43 H 6.690717 6.008202 7.443073 14.676145 6.926337 44 H 3.255772 3.979197 4.044507 10.890339 4.123807 45 H 2.502196 4.191025 2.731023 9.126925 3.740114 46 H 5.628950 6.876458 3.004077 9.653239 6.615557 47 H 6.645644 7.868861 3.484529 10.566700 7.719455 48 H 6.080902 6.860944 4.186642 11.334646 6.941927 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762290 2.551280 1.564315 0.000000 15 C 5.832530 3.921638 2.558873 1.535388 0.000000 16 C 5.436219 2.965923 2.521943 1.506184 2.487803 17 C 7.210475 4.769502 4.812010 3.916855 4.686995 18 C 6.649013 4.352017 4.261484 3.669977 4.361560 19 C 10.301109 8.900592 8.905046 8.915002 9.277677 20 C 7.345706 5.317525 5.269165 4.933199 5.495964 21 C 8.312705 6.334484 6.497556 6.138751 6.788604 22 C 9.181243 7.409098 7.562017 7.335805 7.902931 23 C 9.185222 7.608997 7.601134 7.532386 7.942881 24 C 8.317210 6.786403 6.583909 6.592429 6.877399 25 C 7.354792 5.599107 5.334691 5.232528 5.566741 26 C 3.216466 2.511381 1.526214 2.538025 3.006605 27 C 3.576543 3.563402 2.531940 3.630146 3.686224 28 C 4.216923 4.698327 3.806015 4.781098 4.692886 29 C 4.543113 5.059327 4.349490 5.134532 5.135792 30 C 4.259471 4.380694 3.848675 4.428378 4.669330 31 C 3.604035 3.107279 2.563102 3.124891 3.632412 32 H 3.128629 4.454070 5.201106 6.624736 7.603783 33 H 1.080631 2.860859 3.519082 4.817728 5.829452 34 H 4.300689 2.633957 1.925156 2.514951 3.107319 35 H 4.893978 2.756401 2.167180 1.092589 2.155763 36 H 8.136168 5.727776 5.871020 4.953767 5.687176 37 H 8.550376 6.477482 6.781769 6.302597 7.069204 38 H 10.009043 8.260523 8.517909 8.265967 8.884869 39 H 8.570441 7.253237 6.931568 7.069097 7.214402 40 H 6.821108 5.133791 4.631673 4.609492 4.785511 41 H 3.857956 3.799347 2.721949 3.871900 3.835824 42 H 5.366770 6.103514 5.432286 6.186888 6.105123 43 H 4.927937 5.063785 4.697642 5.102189 5.382956 44 H 2.751294 1.090912 2.188850 2.817117 4.234470 45 H 3.312672 1.090596 2.180958 2.755734 4.191775 46 H 5.994952 4.213035 2.775186 2.167290 1.091779 47 H 6.796045 4.718853 3.511428 2.173522 1.092624 48 H 5.799535 4.243882 2.822656 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615144 5.704508 0.000000 20 C 3.596087 2.537544 1.474781 4.229832 0.000000 21 C 4.716974 3.036163 2.503733 3.720638 1.399606 22 C 5.972831 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203862 4.268399 1.436124 2.793710 24 C 5.537283 4.937725 3.764166 2.455450 2.420118 25 C 4.154425 3.755276 2.486270 3.722423 1.399143 26 C 3.866664 6.242893 5.754613 10.281925 6.760437 27 C 4.885346 7.247017 6.567746 10.532133 7.383048 28 C 6.141399 8.539981 7.921681 11.870664 8.765020 29 C 6.585692 8.989289 8.557561 12.909185 9.551821 30 C 5.872033 8.206551 7.956219 12.714920 9.086098 31 C 4.524481 6.840045 6.597476 11.468004 7.751222 32 H 6.774315 7.957673 7.052842 8.817733 7.121551 33 H 5.701593 7.617271 7.188102 11.214150 8.035746 34 H 2.487024 4.230359 3.210629 7.090603 3.800891 35 H 2.119610 4.263433 4.327904 9.794814 5.699086 36 H 3.490989 1.079658 2.207287 6.609307 2.937698 37 H 4.822165 2.755153 2.728328 4.586172 2.159835 38 H 6.860846 5.079867 4.649977 2.672742 3.404138 39 H 6.179309 5.874425 4.633319 2.675161 3.403462 40 H 3.774507 4.019703 2.683994 4.596740 2.149219 41 H 4.908745 7.154325 6.300320 9.778811 6.929023 42 H 7.651471 10.057415 9.635884 13.929376 10.624354 43 H 6.513395 8.760474 8.651380 13.601936 9.856087 44 H 3.364961 5.100257 4.956962 9.801707 6.065838 45 H 2.568505 3.917444 3.500304 8.041146 4.420135 46 H 2.772273 4.813586 4.207730 8.592651 5.106708 47 H 2.698927 4.504241 4.415913 9.460107 5.607691 48 H 3.440135 5.718210 5.414472 10.252834 6.540389 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013345 9.053800 9.017375 7.926547 6.721299 27 C 8.694443 9.601443 9.366918 8.164316 7.084943 28 C 10.077670 10.985430 10.729317 9.507190 8.451343 29 C 10.826243 11.833651 11.705047 10.538842 9.401718 30 C 10.295046 11.402333 11.435759 10.363476 9.137727 31 C 8.936954 10.068069 10.160358 9.137810 7.880380 32 H 7.866732 8.298191 8.033192 7.295515 6.809969 33 H 9.035103 9.989343 10.047203 9.157396 8.112790 34 H 5.114275 5.997744 5.838528 4.730254 3.554159 35 H 6.792629 8.061670 8.388934 7.537087 6.164093 36 H 2.942397 4.260640 5.270333 5.276470 4.277082 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259340 9.051474 8.684884 7.429735 6.452029 42 H 11.904665 12.901161 12.745067 11.559500 10.443920 43 H 11.017394 12.176833 12.294164 11.268700 10.010341 44 H 7.000577 8.154993 8.480579 7.728929 6.503466 45 H 5.335906 6.428318 6.731692 6.032293 4.856081 46 H 6.466315 7.451907 7.321350 6.158970 4.928261 47 H 6.815225 7.969926 8.110035 7.133868 5.819009 48 H 7.846050 8.947736 8.940595 7.825837 6.543781 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593565 5.534362 6.330493 7.105622 7.152858 33 H 3.019781 3.469970 3.845144 3.858329 3.447583 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754178 4.036324 4.995203 5.050249 4.094280 36 H 7.295980 8.321796 9.609465 10.027798 9.200222 37 H 8.305086 9.126375 10.494388 11.127901 10.472536 38 H 10.023845 10.615981 12.000510 12.818279 12.341291 39 H 8.158826 8.213203 9.504272 10.629226 10.594850 40 H 5.918578 6.168086 7.513216 8.512947 8.339925 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975961 4.909029 4.966077 4.040700 45 H 3.460738 4.470276 5.690248 6.117330 5.424887 46 H 3.333211 3.681690 4.778947 5.486058 5.257811 47 H 4.013775 4.746850 5.674712 6.000379 5.437279 48 H 2.671088 3.207115 3.963381 4.282204 3.889810 31 32 33 34 35 31 C 0.000000 32 H 6.445917 0.000000 33 H 2.996487 4.159736 0.000000 34 H 4.437077 4.940129 4.869717 0.000000 35 H 2.818411 7.125872 4.747585 3.513630 0.000000 36 H 7.836502 8.765794 8.550663 5.269036 5.208830 37 H 9.093248 8.317981 9.210092 5.642287 6.802841 38 H 10.992923 9.038567 10.823499 7.017106 8.929196 39 H 9.444449 7.353145 9.433065 5.014669 8.076474 40 H 7.139821 6.469195 7.534978 2.781717 5.624272 41 H 3.366510 5.177404 4.032948 3.162785 4.519464 42 H 3.386875 7.870663 4.620474 6.928486 6.058366 43 H 2.134826 7.948887 3.989411 6.558163 4.566267 44 H 2.807691 5.157419 2.724683 3.622854 2.577270 45 H 4.108364 4.585924 3.808684 2.526584 3.065613 46 H 4.264084 7.361906 6.146338 2.675827 3.060784 47 H 4.441078 8.569697 6.762603 3.924972 2.517530 48 H 3.087266 7.838007 5.632244 3.766538 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338922 0.000000 38 H 4.728216 2.460336 0.000000 39 H 6.286960 4.955022 4.298851 0.000000 40 H 4.741857 4.295193 4.955271 2.475046 0.000000 41 H 8.230036 8.803078 10.088287 7.376081 5.490731 42 H 11.091924 12.211053 13.890099 11.609641 9.535623 43 H 9.704490 11.110628 13.083695 11.552913 9.254513 44 H 5.990908 6.998247 8.950599 8.256149 6.085137 45 H 4.823669 5.433694 7.239521 6.610980 4.565575 46 H 5.825011 6.905026 8.480415 6.379194 4.037555 47 H 5.396740 7.009139 8.906353 7.543313 5.144496 48 H 6.716247 8.127397 9.939385 8.087576 5.699690 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457464 5.962425 4.521261 0.000000 45 H 4.539026 7.172134 6.078911 1.773605 0.000000 46 H 3.520138 6.447650 6.092935 4.761682 4.400300 47 H 4.914605 6.921816 6.018956 4.921170 4.846924 48 H 3.562721 5.185046 4.589827 4.430093 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729435 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988356497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563856999 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000004 -0.000002 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3662. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3662. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2808 2689. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000023 0.000000208 0.000000066 2 9 0.000000050 0.000000911 0.000000682 3 9 -0.000000222 0.000000943 0.000000111 4 8 -0.000000194 0.000000194 -0.000000157 5 7 0.000000331 0.000000166 0.000000423 6 7 0.000000348 -0.000000393 0.000000512 7 7 0.000000193 -0.000000104 0.000000698 8 7 0.000000036 -0.000000161 -0.000000301 9 7 0.000000086 -0.000002082 -0.000000997 10 6 0.000000495 -0.000000402 0.000000474 11 6 0.000000643 0.000000163 0.000000674 12 6 0.000000307 0.000000053 0.000000356 13 6 0.000000056 0.000000162 0.000000178 14 6 -0.000000155 0.000000365 0.000000139 15 6 -0.000000396 0.000000623 -0.000000162 16 6 -0.000000299 0.000000229 -0.000000257 17 6 0.000000007 -0.000000237 -0.000000179 18 6 -0.000000163 -0.000000288 0.000000054 19 6 -0.000000460 -0.000001338 -0.000001182 20 6 -0.000000104 -0.000000670 -0.000000348 21 6 -0.000000046 -0.000000932 -0.000000523 22 6 0.000000012 -0.000001234 -0.000000643 23 6 -0.000000217 -0.000001271 -0.000000705 24 6 -0.000000169 -0.000001015 -0.000000749 25 6 -0.000000185 -0.000000758 -0.000000607 26 6 -0.000000021 0.000000686 0.000000324 27 6 -0.000000098 0.000000617 0.000000153 28 6 -0.000000065 0.000000870 0.000000156 29 6 -0.000000015 0.000001212 0.000000470 30 6 0.000000059 0.000001100 0.000000528 31 6 0.000000154 0.000000850 0.000000403 32 1 0.000000453 -0.000000619 0.000000478 33 1 0.000000461 0.000000335 0.000000884 34 1 -0.000000049 -0.000000041 -0.000000112 35 1 0.000000017 0.000000607 0.000000280 36 1 0.000000040 -0.000000321 -0.000000147 37 1 0.000000087 -0.000000882 -0.000000308 38 1 0.000000047 -0.000001476 -0.000000589 39 1 -0.000000289 -0.000001086 -0.000000904 40 1 -0.000000230 -0.000000493 -0.000000629 41 1 -0.000000121 0.000000419 -0.000000019 42 1 -0.000000009 0.000001396 0.000000554 43 1 0.000000095 0.000001348 0.000000762 44 1 0.000000305 0.000000346 0.000000581 45 1 0.000000204 -0.000000127 0.000000456 46 1 -0.000000335 0.000000458 -0.000000394 47 1 -0.000000332 0.000000774 -0.000000318 48 1 -0.000000332 0.000000894 -0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002082 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000343 RMS 0.000000063 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 DE= -1.01D-09 DEPred=-1.01D-09 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00208 0.00278 0.00303 0.00451 0.00652 Eigenvalues --- 0.00705 0.01051 0.01058 0.01315 0.01416 Eigenvalues --- 0.01618 0.01633 0.01756 0.01833 0.01891 Eigenvalues --- 0.01930 0.02012 0.02038 0.02066 0.02119 Eigenvalues --- 0.02150 0.02236 0.02280 0.02328 0.02413 Eigenvalues --- 0.02434 0.02527 0.02613 0.02945 0.03022 Eigenvalues --- 0.03230 0.03378 0.03778 0.04517 0.04675 Eigenvalues --- 0.04729 0.04862 0.05134 0.05298 0.05512 Eigenvalues --- 0.05554 0.05926 0.06031 0.06816 0.06857 Eigenvalues --- 0.07677 0.07891 0.08756 0.09052 0.10376 Eigenvalues --- 0.11466 0.12079 0.12281 0.13473 0.13971 Eigenvalues --- 0.14170 0.14610 0.14810 0.15140 0.15332 Eigenvalues --- 0.15462 0.15614 0.15761 0.15983 0.16550 Eigenvalues --- 0.16996 0.17527 0.18052 0.18410 0.19541 Eigenvalues --- 0.20026 0.20213 0.20537 0.20948 0.21257 Eigenvalues --- 0.21751 0.22559 0.23082 0.23298 0.23368 Eigenvalues --- 0.23794 0.23985 0.26207 0.26481 0.26804 Eigenvalues --- 0.27457 0.28289 0.29095 0.29825 0.30386 Eigenvalues --- 0.30851 0.31677 0.32536 0.32659 0.32980 Eigenvalues --- 0.33365 0.33855 0.34150 0.34309 0.34756 Eigenvalues --- 0.34820 0.34992 0.35273 0.35507 0.35555 Eigenvalues --- 0.35830 0.35894 0.36106 0.36193 0.36359 Eigenvalues --- 0.37455 0.37532 0.38131 0.39438 0.39977 Eigenvalues --- 0.40260 0.40964 0.41161 0.42535 0.43292 Eigenvalues --- 0.44009 0.45190 0.46115 0.46763 0.47460 Eigenvalues --- 0.47762 0.48069 0.48459 0.49828 0.50922 Eigenvalues --- 0.52294 0.53432 0.54094 0.55485 0.58702 Eigenvalues --- 0.60909 0.65509 1.28966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 250 249 248 247 246 RFO step: Lambda=-2.15817121D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.68781 0.02290 0.00902 0.00741 0.27286 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 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D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00001 0.00001 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.450778D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988519 7.925131 6.666741 2 9 0 -2.032085 10.800176 2.837390 3 9 0 2.387624 9.510121 -0.021470 4 8 0 1.075910 8.398683 4.442604 5 7 0 1.120343 11.153807 5.092949 6 7 0 2.125806 10.890915 5.957502 7 7 0 2.739756 12.499669 4.489643 8 7 0 -0.505161 7.357813 6.483474 9 7 0 3.779326 4.284826 11.994641 10 6 0 3.068393 11.722527 5.555550 11 6 0 1.508228 12.107757 4.225954 12 6 0 -0.107247 10.392676 5.135212 13 6 0 -0.066058 9.168017 4.179965 14 6 0 -1.360502 8.308936 4.362933 15 6 0 -1.357693 7.090952 3.428094 16 6 0 -1.491120 7.853082 5.792523 17 6 0 -2.205376 7.240678 8.035366 18 6 0 -0.886395 7.012505 7.763407 19 6 0 2.993021 4.750045 11.280910 20 6 0 0.113068 6.438023 8.683203 21 6 0 -0.104056 6.415727 10.065685 22 6 0 0.834609 5.860849 10.920555 23 6 0 2.016614 5.324488 10.398246 24 6 0 2.249172 5.351284 9.019398 25 6 0 1.301640 5.904969 8.172564 26 6 0 0.048612 9.657474 2.738920 27 6 0 1.174542 9.344548 1.979860 28 6 0 1.292217 9.826359 0.686053 29 6 0 0.322369 10.622773 0.099418 30 6 0 -0.806473 10.941946 0.845710 31 6 0 -0.921982 10.458238 2.137366 32 1 0 4.026206 11.775165 6.052833 33 1 0 0.868673 12.478507 3.437743 34 1 0 0.945599 7.984816 5.312579 35 1 0 -2.220459 8.939520 4.125051 36 1 0 -2.753231 7.027875 8.941032 37 1 0 -1.004671 6.851724 10.484424 38 1 0 0.662247 5.848808 11.990677 39 1 0 3.167305 4.937709 8.618037 40 1 0 1.476163 5.923300 7.103275 41 1 0 1.956065 8.733238 2.410505 42 1 0 0.450898 10.982993 -0.913987 43 1 0 -1.596981 11.561132 0.438694 44 1 0 -0.943535 11.046104 4.882739 45 1 0 -0.223643 10.055656 6.165877 46 1 0 -0.469863 6.482162 3.610067 47 1 0 -2.246605 6.478280 3.596305 48 1 0 -1.352112 7.411023 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883091 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657319 4.243055 4.783706 0.000000 5 N 5.457464 3.892352 5.519510 2.831190 0.000000 6 N 5.954428 5.199172 6.141926 3.099746 1.351858 7 N 7.647174 5.328103 5.423241 4.425911 2.190392 8 N 2.553918 5.241688 7.437401 2.783586 4.357224 9 N 9.351046 12.652175 13.176778 9.014740 10.093882 10 C 7.234718 5.852692 6.038322 4.031945 2.081428 11 C 6.608519 4.021404 5.055855 3.740464 1.346163 12 C 4.090976 3.025070 5.796090 2.419829 1.445020 13 C 4.033559 2.886471 4.877463 1.401765 2.486855 14 C 2.846976 2.997429 5.891883 2.439366 3.844581 15 C 3.720790 3.816029 5.637311 2.943096 5.041745 16 C 1.735411 4.208422 7.182823 2.951204 4.266606 17 C 1.718988 6.302302 9.547702 5.001575 5.918682 18 C 2.540569 6.318600 8.806906 4.098764 5.320595 19 C 8.194543 11.539012 12.278787 7.984378 9.099778 20 C 3.987161 7.602867 9.506983 4.770108 6.011917 21 C 4.706511 8.671155 10.841330 6.078114 6.976866 22 C 6.080501 9.897093 11.638598 6.961514 7.877693 23 C 6.763048 10.175542 11.235108 6.767959 7.932871 24 C 6.292304 9.286378 9.952507 5.622297 7.096516 25 C 4.975341 7.971251 9.017687 4.492456 6.088284 26 C 5.258607 2.375871 3.621111 2.354238 2.988156 27 C 6.427494 3.624454 2.346125 2.639981 3.601067 28 C 7.596577 4.077689 1.341832 4.024515 4.605691 29 C 7.833836 3.615441 2.349018 4.937374 5.084694 30 C 6.909913 2.342864 3.606159 4.790532 4.668677 31 C 5.585914 1.356201 4.063618 3.680688 3.659287 32 H 8.025335 6.927667 6.686744 4.764212 3.122740 33 H 6.785100 3.404646 4.804653 4.206859 2.134918 34 H 4.161081 4.787422 5.732196 0.972175 3.181396 35 H 2.842374 2.270594 6.225242 3.355502 4.123209 36 H 2.456181 7.211432 10.626212 6.064428 6.843656 37 H 4.434249 8.667352 11.355552 6.574610 7.217452 38 H 6.781114 10.749797 12.675718 7.977869 8.713870 39 H 7.115224 9.737456 9.805913 5.812617 7.433450 40 H 4.912359 7.368141 8.028576 3.656076 5.614822 41 H 6.574001 4.512183 2.589265 2.239648 3.708516 42 H 8.868345 4.502383 2.591687 5.980164 6.046537 43 H 7.344756 2.553842 4.505050 5.759924 5.404799 44 H 4.135830 2.329995 6.124307 3.358678 2.077349 45 H 3.526264 3.860518 6.737921 2.721041 2.040443 46 H 4.215334 4.656480 5.524656 2.599151 5.152860 47 H 3.474390 4.393262 6.614865 3.929793 5.952885 48 H 4.613698 3.486332 4.916999 3.333118 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436378 6.398714 0.000000 9 N 9.100637 11.175390 7.627125 0.000000 10 C 1.319702 1.359452 5.716823 9.863403 0.000000 11 C 2.204624 1.319010 5.631350 11.256493 2.085748 12 C 2.431240 3.600222 3.344629 9.973116 3.468411 13 C 3.306400 4.366737 2.962399 9.985073 4.271128 14 C 4.622078 5.864334 2.476477 10.042622 5.717521 15 C 5.742159 6.868056 3.183296 10.375405 6.750392 16 C 4.726288 6.417832 1.301852 8.886862 5.984807 17 C 6.033315 8.042603 2.304955 7.760772 7.351809 18 C 5.232276 7.346800 1.379422 6.863856 6.534469 19 C 8.173189 10.307381 6.484838 1.159360 9.022246 20 C 5.595428 7.824895 2.463134 5.389186 6.814847 21 C 6.471226 8.728909 3.725674 4.831384 7.652965 22 C 7.183359 9.437168 4.870685 3.508400 8.254231 23 C 7.121604 9.322968 5.081259 2.595482 8.092765 24 C 6.330714 8.476954 4.247755 3.511520 7.298089 25 C 5.517736 7.689093 2.868503 4.834466 6.619226 26 C 4.024349 4.287816 4.429085 11.333664 4.617026 27 C 4.372390 4.324777 5.201064 11.518747 4.693295 28 C 5.442088 4.869215 6.552433 12.836606 5.519262 29 C 6.135262 5.351689 7.218099 13.914613 6.206407 30 C 5.893325 5.317940 6.687390 13.771182 6.148698 31 C 4.906084 4.807180 5.354908 12.545086 5.404212 32 H 2.098215 2.150215 6.342850 9.564058 1.080494 33 H 3.232648 2.146600 6.114361 12.199542 3.145692 34 H 3.202222 4.927486 1.966935 8.146771 4.305319 35 H 5.104492 6.116479 3.317560 10.935906 6.145194 36 H 6.901415 8.940262 3.346979 7.715125 8.209297 37 H 6.827004 9.047509 4.063648 5.635277 8.037934 38 H 7.997753 10.237944 5.828312 3.487440 9.038859 39 H 6.603320 8.626104 4.888790 3.493176 7.444619 40 H 5.139264 7.188628 2.523416 5.649303 6.209805 41 H 4.155186 4.372984 4.953636 10.722328 4.479333 42 H 7.073271 6.061221 8.293275 14.919000 7.018055 43 H 6.690708 6.008188 7.443073 14.676145 6.926325 44 H 3.255772 3.979197 4.044504 10.890337 4.123808 45 H 2.502196 4.191025 2.731021 9.126923 3.740115 46 H 5.628948 6.876460 3.004077 9.653237 6.615556 47 H 6.645644 7.868861 3.484530 10.566699 7.719454 48 H 6.080899 6.860942 4.186641 11.334644 6.941923 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335051 1.553700 0.000000 14 C 4.762291 2.551281 1.564315 0.000000 15 C 5.832531 3.921638 2.558873 1.535388 0.000000 16 C 5.436219 2.965922 2.521943 1.506184 2.487804 17 C 7.210473 4.769499 4.812009 3.916854 4.686996 18 C 6.649014 4.352015 4.261483 3.669977 4.361561 19 C 10.301113 8.900592 8.905046 8.915002 9.277676 20 C 7.345708 5.317523 5.269165 4.933199 5.495964 21 C 8.312708 6.334484 6.497557 6.138752 6.788604 22 C 9.181247 7.409098 7.562018 7.335806 7.902931 23 C 9.185226 7.608997 7.601135 7.532386 7.942881 24 C 8.317213 6.786401 6.583909 6.592429 6.877398 25 C 7.354794 5.599105 5.334691 5.232527 5.566741 26 C 3.216464 2.511380 1.526214 2.538025 3.006607 27 C 3.576537 3.563398 2.531939 3.630149 3.686230 28 C 4.216911 4.698322 3.806014 4.781102 4.692895 29 C 4.543098 5.059322 4.349489 5.134536 5.135801 30 C 4.259461 4.380690 3.848675 4.428380 4.669337 31 C 3.604031 3.107278 2.563101 3.124891 3.632415 32 H 3.128629 4.454069 5.201104 6.624736 7.603780 33 H 1.080631 2.860859 3.519085 4.817729 5.829455 34 H 4.300692 2.633957 1.925157 2.514952 3.107319 35 H 4.893977 2.756402 2.167180 1.092588 2.155763 36 H 8.136166 5.727773 5.871019 4.953766 5.687177 37 H 8.550380 6.477482 6.781771 6.302598 7.069204 38 H 10.009049 8.260524 8.517910 8.265968 8.884869 39 H 8.570445 7.253235 6.931567 7.069096 7.214401 40 H 6.821108 5.133788 4.631671 4.609490 4.785510 41 H 3.857952 3.799344 2.721948 3.871902 3.835829 42 H 5.366753 6.103508 5.432286 6.186892 6.105133 43 H 4.927926 5.063781 4.697641 5.102191 5.382962 44 H 2.751294 1.090912 2.188851 2.817116 4.234471 45 H 3.312672 1.090596 2.180958 2.755736 4.191776 46 H 5.994955 4.213036 2.775187 2.167291 1.091779 47 H 6.796046 4.718854 3.511428 2.173522 1.092624 48 H 5.799535 4.243882 2.822655 2.173365 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736844 6.615145 5.704508 0.000000 20 C 3.596087 2.537545 1.474781 4.229832 0.000000 21 C 4.716975 3.036163 2.503734 3.720639 1.399606 22 C 5.972832 4.412455 3.775678 2.454075 2.420639 23 C 6.317489 5.203863 4.268399 1.436124 2.793710 24 C 5.537283 4.937726 3.764166 2.455450 2.420118 25 C 4.154425 3.755277 2.486270 3.722423 1.399143 26 C 3.866664 6.242892 5.754613 10.281925 6.760438 27 C 4.885348 7.247018 6.567747 10.532134 7.383050 28 C 6.141402 8.539982 7.921683 11.870665 8.765022 29 C 6.585694 8.989290 8.557562 12.909185 9.551822 30 C 5.872033 8.206550 7.956219 12.714920 9.086098 31 C 4.524481 6.840043 6.597475 11.468004 7.751222 32 H 6.774317 7.957677 7.052846 8.817741 7.121557 33 H 5.701593 7.617267 7.188102 11.214154 8.035747 34 H 2.487026 4.230361 3.210630 7.090603 3.800892 35 H 2.119610 4.263432 4.327904 9.794814 5.699086 36 H 3.490989 1.079658 2.207287 6.609308 2.937699 37 H 4.822167 2.755153 2.728328 4.586173 2.159835 38 H 6.860847 5.079868 4.649978 2.672743 3.404138 39 H 6.179309 5.874426 4.633320 2.675160 3.403462 40 H 3.774507 4.019703 2.683994 4.596740 2.149219 41 H 4.908747 7.154326 6.300322 9.778813 6.929025 42 H 7.651474 10.057416 9.635886 13.929376 10.624356 43 H 6.513396 8.760473 8.651379 13.601936 9.856087 44 H 3.364957 5.100251 4.956958 9.801704 6.065834 45 H 2.568505 3.917442 3.500301 8.041143 4.420132 46 H 2.772274 4.813587 4.207731 8.592650 5.106708 47 H 2.698928 4.504243 4.415915 9.460107 5.607692 48 H 3.440135 5.718210 5.414472 10.252833 6.540389 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013346 9.053801 9.017376 7.926547 6.721299 27 C 8.694445 9.601445 9.366920 8.164318 7.084945 28 C 10.077672 10.985431 10.729319 9.507192 8.451345 29 C 10.826244 11.833652 11.705048 10.538843 9.401720 30 C 10.295047 11.402333 11.435760 10.363477 9.137728 31 C 8.936954 10.068069 10.160358 9.137810 7.880379 32 H 7.866741 8.298201 8.033200 7.295519 6.809972 33 H 9.035105 9.989346 10.047206 9.157399 8.112792 34 H 5.114277 5.997745 5.838529 4.730254 3.554158 35 H 6.792630 8.061671 8.388934 7.537087 6.164093 36 H 2.942397 4.260641 5.270334 5.276471 4.277083 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259342 9.051477 8.684886 7.429737 6.452031 42 H 11.904667 12.901162 12.745068 11.559501 10.443921 43 H 11.017394 12.176833 12.294164 11.268700 10.010341 44 H 7.000574 8.154991 8.480577 7.728926 6.503462 45 H 5.335905 6.428317 6.731689 6.032289 4.856076 46 H 6.466316 7.451907 7.321349 6.158970 4.928261 47 H 6.815226 7.969927 8.110035 7.133868 5.819010 48 H 7.846051 8.947736 8.940594 7.825836 6.543780 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593558 5.534347 6.330471 7.105601 7.152844 33 H 3.019782 3.469969 3.845136 3.858317 3.447575 34 H 3.197826 3.606703 4.991609 5.875737 5.636248 35 H 2.754178 4.036325 4.995205 5.050251 4.094281 36 H 7.295979 8.321796 9.609466 10.027799 9.200220 37 H 8.305087 9.126377 10.494390 11.127902 10.472536 38 H 10.023846 10.615984 12.000512 12.818280 12.341292 39 H 8.158826 8.213204 9.504274 10.629228 10.594850 40 H 5.918577 6.168087 7.513217 8.512949 8.339925 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975960 4.909026 4.966074 4.040698 45 H 3.460737 4.470272 5.690243 6.117326 5.424885 46 H 3.333214 3.681697 4.778957 5.486068 5.257818 47 H 4.013776 4.746855 5.674721 6.000389 5.437285 48 H 2.671089 3.207121 3.963391 4.282214 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445910 0.000000 33 H 2.996484 4.159736 0.000000 34 H 4.437077 4.940128 4.869722 0.000000 35 H 2.818410 7.125872 4.747584 3.513631 0.000000 36 H 7.836500 8.765798 8.550659 5.269037 5.208830 37 H 9.093248 8.317992 9.210094 5.642290 6.802843 38 H 10.992924 9.038580 10.823502 7.017108 8.929198 39 H 9.444449 7.353148 9.433069 5.014667 8.076473 40 H 7.139819 6.469194 7.534979 2.781715 5.624270 41 H 3.366510 5.177389 4.032949 3.162785 4.519465 42 H 3.386875 7.870638 4.620460 6.928486 6.058368 43 H 2.134827 7.948874 3.989401 6.558163 4.566268 44 H 2.807690 5.157420 2.724682 3.622854 2.577270 45 H 4.108363 4.585924 3.808684 2.526582 3.065616 46 H 4.264087 7.361904 6.146343 2.675827 3.060784 47 H 4.441080 8.569695 6.762605 3.924973 2.517530 48 H 3.087269 7.838002 5.632246 3.766537 2.474365 36 37 38 39 40 36 H 0.000000 37 H 2.338921 0.000000 38 H 4.728216 2.460336 0.000000 39 H 6.286961 4.955022 4.298851 0.000000 40 H 4.741858 4.295193 4.955271 2.475047 0.000000 41 H 8.230037 8.803080 10.088290 7.376083 5.490733 42 H 11.091925 12.211054 13.890100 11.609643 9.535625 43 H 9.704488 11.110628 13.083695 11.552913 9.254513 44 H 5.990901 6.998245 8.950598 8.256146 6.085132 45 H 4.823667 5.433695 7.239521 6.610975 4.565569 46 H 5.825012 6.905026 8.480415 6.379193 4.037555 47 H 5.396742 7.009140 8.906354 7.543314 5.144496 48 H 6.716248 8.127398 9.939384 8.087574 5.699689 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962421 4.521259 0.000000 45 H 4.539023 7.172129 6.078909 1.773605 0.000000 46 H 3.520145 6.447662 6.092942 4.761683 4.400301 47 H 4.914610 6.921827 6.018962 4.921170 4.846926 48 H 3.562725 5.185058 4.589834 4.430094 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729435 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990986785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5566487109 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3656. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3431 1991. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3656. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 2 cycles NFock= 2 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 0.000000136 0.000000157 0.000000155 2 9 0.000000087 0.000000895 0.000000650 3 9 -0.000000241 0.000000812 0.000000080 4 8 -0.000000135 0.000000114 -0.000000069 5 7 0.000000286 -0.000000291 0.000000414 6 7 0.000000176 -0.000000308 0.000000673 7 7 0.000000385 -0.000000202 0.000000714 8 7 0.000000095 -0.000000223 -0.000000123 9 7 0.000000141 -0.000001914 -0.000000839 10 6 0.000000516 -0.000000192 0.000000377 11 6 0.000000709 0.000000266 0.000000652 12 6 0.000000177 0.000000064 0.000000468 13 6 0.000000037 0.000000182 0.000000372 14 6 0.000000051 0.000000388 0.000000133 15 6 -0.000000411 0.000000682 -0.000000127 16 6 -0.000000362 0.000000272 -0.000000286 17 6 0.000000024 -0.000000271 -0.000000240 18 6 -0.000000191 -0.000000297 0.000000012 19 6 -0.000000483 -0.000001621 -0.000001129 20 6 -0.000000047 -0.000000685 -0.000000509 21 6 -0.000000022 -0.000000990 -0.000000528 22 6 -0.000000163 -0.000001164 -0.000000580 23 6 -0.000000186 -0.000001178 -0.000000918 24 6 -0.000000214 -0.000001006 -0.000000892 25 6 -0.000000294 -0.000000674 -0.000000611 26 6 -0.000000002 0.000000824 0.000000369 27 6 0.000000030 0.000000570 0.000000139 28 6 -0.000000075 0.000000957 0.000000068 29 6 -0.000000140 0.000001098 0.000000386 30 6 0.000000148 0.000001123 0.000000539 31 6 0.000000098 0.000001017 0.000000421 32 1 0.000000431 -0.000000578 0.000000525 33 1 0.000000413 0.000000339 0.000000792 34 1 -0.000000121 0.000000056 -0.000000271 35 1 -0.000000064 0.000000649 0.000000254 36 1 -0.000000009 -0.000000344 -0.000000081 37 1 0.000000130 -0.000000889 -0.000000285 38 1 0.000000083 -0.000001442 -0.000000532 39 1 -0.000000250 -0.000001098 -0.000000908 40 1 -0.000000233 -0.000000529 -0.000000589 41 1 -0.000000141 0.000000470 -0.000000034 42 1 -0.000000054 0.000001309 0.000000557 43 1 0.000000116 0.000001304 0.000000761 44 1 0.000000378 0.000000299 0.000000563 45 1 0.000000202 -0.000000109 0.000000391 46 1 -0.000000353 0.000000522 -0.000000367 47 1 -0.000000332 0.000000765 -0.000000329 48 1 -0.000000325 0.000000871 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000445 RMS 0.000000094 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 DE= 1.56D-10 DEPred=-3.45D-12 R=-4.51D+01 Trust test=-4.51D+01 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00032 0.00155 0.00286 0.00411 0.00607 Eigenvalues --- 0.00725 0.00880 0.01064 0.01215 0.01496 Eigenvalues --- 0.01551 0.01587 0.01787 0.01804 0.01852 Eigenvalues --- 0.01899 0.01948 0.02033 0.02059 0.02110 Eigenvalues --- 0.02163 0.02220 0.02276 0.02340 0.02383 Eigenvalues --- 0.02415 0.02581 0.02772 0.03021 0.03179 Eigenvalues --- 0.03350 0.03545 0.03950 0.04237 0.04476 Eigenvalues --- 0.04738 0.04780 0.05039 0.05230 0.05504 Eigenvalues --- 0.05557 0.05719 0.06001 0.06407 0.07307 Eigenvalues --- 0.07615 0.07986 0.08743 0.10002 0.10201 Eigenvalues --- 0.11592 0.11740 0.12472 0.12873 0.13966 Eigenvalues --- 0.14324 0.14583 0.14639 0.15133 0.15239 Eigenvalues --- 0.15504 0.15627 0.15678 0.15798 0.16025 Eigenvalues --- 0.16416 0.16938 0.17886 0.18590 0.19116 Eigenvalues --- 0.19807 0.20436 0.20797 0.21126 0.21171 Eigenvalues --- 0.22115 0.22219 0.22427 0.23209 0.23396 Eigenvalues --- 0.23589 0.24034 0.24820 0.24978 0.26341 Eigenvalues --- 0.27077 0.27986 0.28588 0.29774 0.30088 Eigenvalues --- 0.30867 0.31636 0.32138 0.32261 0.32890 Eigenvalues --- 0.33189 0.33329 0.34110 0.34264 0.34470 Eigenvalues --- 0.34656 0.34912 0.35062 0.35402 0.35602 Eigenvalues --- 0.35659 0.35953 0.36127 0.36284 0.36388 Eigenvalues --- 0.36471 0.37467 0.38064 0.38747 0.39942 Eigenvalues --- 0.40205 0.40986 0.41842 0.42639 0.43582 Eigenvalues --- 0.44530 0.44940 0.45356 0.46708 0.46809 Eigenvalues --- 0.47341 0.48557 0.48986 0.49850 0.50409 Eigenvalues --- 0.50513 0.52376 0.53352 0.55437 0.58538 Eigenvalues --- 0.60297 0.64769 1.23371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 251 250 249 248 247 RFO step: Lambda=-5.11582193D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28003 0.63703 0.00241 0.01847 0.06205 Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00000 0.00000 0.00000 1.91665 A22 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.423485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988498 7.925176 6.666753 2 9 0 -2.032088 10.800174 2.837384 3 9 0 2.387614 9.510107 -0.021482 4 8 0 1.075912 8.398682 4.442596 5 7 0 1.120343 11.153805 5.092957 6 7 0 2.125811 10.890922 5.957507 7 7 0 2.739730 12.499711 4.489674 8 7 0 -0.505155 7.357793 6.483464 9 7 0 3.779306 4.284811 11.994648 10 6 0 3.068384 11.722555 5.555564 11 6 0 1.508211 12.107778 4.225978 12 6 0 -0.107243 10.392668 5.135218 13 6 0 -0.066054 9.168015 4.179965 14 6 0 -1.360495 8.308929 4.362929 15 6 0 -1.357677 7.090947 3.428089 16 6 0 -1.491111 7.853080 5.792518 17 6 0 -2.205358 7.240711 8.035372 18 6 0 -0.886385 7.012506 7.763402 19 6 0 2.993002 4.750025 11.280910 20 6 0 0.113071 6.438015 8.683196 21 6 0 -0.104047 6.415742 10.065679 22 6 0 0.834612 5.860861 10.920553 23 6 0 2.016605 5.324473 10.398244 24 6 0 2.249159 5.351246 9.019395 25 6 0 1.301632 5.904936 8.172558 26 6 0 0.048613 9.657476 2.738918 27 6 0 1.174542 9.344547 1.979854 28 6 0 1.292211 9.826351 0.686045 29 6 0 0.322360 10.622761 0.099409 30 6 0 -0.806480 10.941935 0.845702 31 6 0 -0.921985 10.458233 2.137360 32 1 0 4.026194 11.775207 6.052851 33 1 0 0.868644 12.478533 3.437778 34 1 0 0.945603 7.984807 5.312567 35 1 0 -2.220455 8.939509 4.125046 36 1 0 -2.753206 7.027936 8.941049 37 1 0 -1.004649 6.851767 10.484415 38 1 0 0.662262 5.848841 11.990676 39 1 0 3.167283 4.937650 8.618039 40 1 0 1.476153 5.923257 7.103269 41 1 0 1.956069 8.733244 2.410501 42 1 0 0.450887 10.982979 -0.913997 43 1 0 -1.596991 11.561117 0.438686 44 1 0 -0.943531 11.046096 4.882744 45 1 0 -0.223642 10.055645 6.165882 46 1 0 -0.469848 6.482159 3.610067 47 1 0 -2.246589 6.478273 3.596291 48 1 0 -1.352089 7.411019 2.383736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883073 0.000000 3 F 8.726229 5.419516 0.000000 4 O 4.657308 4.243058 4.783703 0.000000 5 N 5.457422 3.892363 5.519529 2.831192 0.000000 6 N 5.954396 5.199185 6.141946 3.099759 1.351857 7 N 7.647133 5.328109 5.423306 4.425940 2.190394 8 N 2.553920 5.241699 7.437397 2.783588 4.357231 9 N 9.351037 12.652183 13.176794 9.014752 10.093884 10 C 7.234684 5.852702 6.038362 4.031970 2.081429 11 C 6.608475 4.021411 5.055903 3.740482 1.346165 12 C 4.090935 3.025084 5.796100 2.419827 1.445020 13 C 4.033540 2.886478 4.877465 1.401762 2.486857 14 C 2.846975 2.997436 5.891876 2.439361 3.844583 15 C 3.720815 3.816036 5.637293 2.943086 5.041745 16 C 1.735411 4.208424 7.182815 2.951200 4.266598 17 C 1.718987 6.302291 9.547692 5.001567 5.918648 18 C 2.540567 6.318601 8.806900 4.098761 5.320582 19 C 8.194533 11.539020 12.278800 7.984389 9.099781 20 C 3.987157 7.602872 9.506982 4.770112 6.011912 21 C 4.706500 8.671150 10.841323 6.078110 6.976843 22 C 6.080492 9.897091 11.638596 6.961514 7.877675 23 C 6.763041 10.175550 11.235117 6.767969 7.932872 24 C 6.292304 9.286396 9.952525 5.622318 7.096536 25 C 4.975342 7.971269 9.017699 4.492475 6.088303 26 C 5.258592 2.375873 3.621112 2.354235 2.988161 27 C 6.427483 3.624456 2.346124 2.639978 3.601078 28 C 7.596565 4.077690 1.341831 4.024512 4.605709 29 C 7.833822 3.615441 2.349018 4.937372 5.084714 30 C 6.909897 2.342864 3.606158 4.790531 4.668696 31 C 5.585898 1.356203 4.063617 3.680687 3.659300 32 H 8.025304 6.927676 6.686788 4.764242 3.122739 33 H 6.785049 3.404646 4.804716 4.206876 2.134918 34 H 4.161073 4.787428 5.732190 0.972174 3.181401 35 H 2.842365 2.270601 6.225236 3.355498 4.123214 36 H 2.456181 7.211416 10.626201 6.064418 6.843609 37 H 4.434231 8.667331 11.355531 6.574592 7.217405 38 H 6.781104 10.749790 12.675711 7.977864 8.713840 39 H 7.115228 9.737485 9.805945 5.812650 7.433488 40 H 4.912366 7.368165 8.028594 3.656105 5.614854 41 H 6.573994 4.512186 2.589263 2.239647 3.708521 42 H 8.868331 4.502382 2.591688 5.980162 6.046557 43 H 7.344739 2.553840 4.505049 5.759923 5.404818 44 H 4.135786 2.330007 6.124313 3.358673 2.077346 45 H 3.526216 3.860532 6.737933 2.721045 2.040446 46 H 4.215356 4.656489 5.524645 2.599142 5.152859 47 H 3.474435 4.393265 6.614841 3.929786 5.952885 48 H 4.613722 3.486340 4.916972 3.333102 5.240348 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436396 6.398734 0.000000 9 N 9.100650 11.175416 7.627121 0.000000 10 C 1.319703 1.359450 5.716846 9.863430 0.000000 11 C 2.204623 1.319009 5.631363 11.256506 2.085746 12 C 2.431243 3.600224 3.344632 9.973111 3.468414 13 C 3.306409 4.366754 2.962401 9.985076 4.271142 14 C 4.622087 5.864346 2.476476 10.042620 5.717534 15 C 5.742165 6.868074 3.183287 10.375400 6.750406 16 C 4.726291 6.417834 1.301854 8.886858 5.984813 17 C 6.033290 8.042571 2.304955 7.760761 7.351784 18 C 5.232274 7.346796 1.379421 6.863850 6.534471 19 C 8.173204 10.307408 6.484833 1.159362 9.022275 20 C 5.595435 7.824904 2.463132 5.389182 6.814861 21 C 6.471212 8.728893 3.725670 4.831379 7.652955 22 C 7.183351 9.437160 4.870682 3.508395 8.254229 23 C 7.121617 9.322990 5.081256 2.595481 8.092790 24 C 6.330749 8.477003 4.247755 3.511518 7.298139 25 C 5.517770 7.689136 2.868504 4.834464 6.619273 26 C 4.024358 4.287839 4.429088 11.333672 4.617041 27 C 4.372403 4.324820 5.201064 11.518759 4.693322 28 C 5.442106 4.869267 6.552432 12.836620 5.519294 29 C 6.135280 5.351734 7.218099 13.914625 6.206435 30 C 5.893342 5.317970 6.687393 13.771192 6.148719 31 C 4.906098 4.807200 5.354912 12.545094 5.404228 32 H 2.098215 2.150213 6.342877 9.564096 1.080493 33 H 3.232647 2.146601 6.114369 12.199551 3.145692 34 H 3.202240 4.927514 1.966938 8.146782 4.305347 35 H 5.104503 6.116488 3.317561 10.935903 6.145206 36 H 6.901376 8.940212 3.346978 7.715109 8.209255 37 H 6.826965 9.047461 4.063640 5.635273 8.037895 38 H 7.997730 10.237919 5.828310 3.487430 9.038839 39 H 6.603374 8.626179 4.888794 3.493173 7.444695 40 H 5.139312 7.188689 2.523418 5.649301 6.209868 41 H 4.155195 4.373027 4.953636 10.722342 4.479359 42 H 7.073289 6.061266 8.293275 14.919013 7.018083 43 H 6.690725 6.008213 7.443076 14.676153 6.926344 44 H 3.255772 3.979184 4.044509 10.890332 4.123802 45 H 2.502206 4.191027 2.731027 9.126917 3.740123 46 H 5.628953 6.876484 3.004062 9.653229 6.615573 47 H 6.645652 7.868877 3.484525 10.566697 7.719469 48 H 6.080901 6.860958 4.186633 11.334638 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335062 1.553700 0.000000 14 C 4.762298 2.551282 1.564315 0.000000 15 C 5.832542 3.921638 2.558871 1.535388 0.000000 16 C 5.436216 2.965913 2.521937 1.506182 2.487806 17 C 7.210439 4.769467 4.811994 3.916851 4.687009 18 C 6.649005 4.352000 4.261477 3.669974 4.361560 19 C 10.301127 8.900588 8.905048 8.914999 9.277668 20 C 7.345709 5.317515 5.269163 4.933197 5.495960 21 C 8.312687 6.334461 6.497544 6.138744 6.788600 22 C 9.181233 7.409079 7.562010 7.335800 7.902927 23 C 9.185236 7.608992 7.601136 7.532384 7.942875 24 C 8.317246 6.786413 6.583922 6.592433 6.877393 25 C 7.354823 5.599116 5.334702 5.232531 5.566735 26 C 3.216482 2.511385 1.526216 2.538025 3.006606 27 C 3.576570 3.563404 2.531941 3.630145 3.686221 28 C 4.216953 4.698333 3.806017 4.781097 4.692882 29 C 4.543137 5.059336 4.349493 5.134532 5.135791 30 C 4.259490 4.380705 3.848679 4.428379 4.669331 31 C 3.604050 3.107291 2.563106 3.124892 3.632413 32 H 3.128627 4.454072 5.201119 6.624751 7.603797 33 H 1.080631 2.860855 3.519096 4.817734 5.829467 34 H 4.300709 2.633958 1.925154 2.514947 3.107305 35 H 4.893983 2.756408 2.167181 1.092589 2.155764 36 H 8.136115 5.727730 5.871000 4.953764 5.687197 37 H 8.550331 6.477439 6.781744 6.302582 7.069199 38 H 10.009020 8.260497 8.517898 8.265961 8.884869 39 H 8.570500 7.253260 6.931591 7.069106 7.214398 40 H 6.821154 5.133810 4.631692 4.609498 4.785504 41 H 3.857981 3.799346 2.721949 3.871900 3.835823 42 H 5.366792 6.103522 5.432289 6.186888 6.105123 43 H 4.927951 5.063797 4.697646 5.102190 5.382957 44 H 2.751281 1.090912 2.188847 2.817117 4.234471 45 H 3.312673 1.090597 2.180961 2.755738 4.191776 46 H 5.994970 4.213034 2.775186 2.167290 1.091778 47 H 6.796055 4.718855 3.511427 2.173523 1.092623 48 H 5.799545 4.243882 2.822651 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226351 1.365919 0.000000 19 C 7.736839 6.615133 5.704501 0.000000 20 C 3.596085 2.537540 1.474780 4.229826 0.000000 21 C 4.716968 3.036153 2.503729 3.720634 1.399605 22 C 5.972827 4.412445 3.775675 2.454070 2.420639 23 C 6.317486 5.203854 4.268395 1.436121 2.793708 24 C 5.537285 4.937722 3.764165 2.455447 2.420117 25 C 4.154428 3.755275 2.486270 3.722419 1.399143 26 C 3.866661 6.242880 5.754609 10.281932 6.760438 27 C 4.885344 7.247009 6.567743 10.532145 7.383051 28 C 6.141396 8.539972 7.921678 11.870676 8.765023 29 C 6.585689 8.989279 8.557558 12.909196 9.551822 30 C 5.872030 8.206539 7.956216 12.714928 9.086099 31 C 4.524478 6.840032 6.597472 11.468011 7.751223 32 H 6.774326 7.957655 7.052852 8.817781 7.121577 33 H 5.701584 7.617227 7.188087 11.214163 8.035743 34 H 2.487023 4.230355 3.210630 7.090612 3.800897 35 H 2.119607 4.263425 4.327899 9.794810 5.699083 36 H 3.490987 1.079658 2.207286 6.609291 2.937693 37 H 4.822154 2.755139 2.728321 4.586169 2.159833 38 H 6.860842 5.079860 4.649976 2.672735 3.404139 39 H 6.179315 5.874424 4.633321 2.675156 3.403462 40 H 3.774513 4.019705 2.683995 4.596737 2.149218 41 H 4.908745 7.154320 6.300320 9.778826 6.929028 42 H 7.651468 10.057406 9.635881 13.929387 10.624356 43 H 6.513392 8.760460 8.651375 13.601943 9.856087 44 H 3.364949 5.100219 4.956945 9.801701 6.065827 45 H 2.568495 3.917402 3.500284 8.041138 4.420123 46 H 2.772273 4.813597 4.207726 8.592639 5.106700 47 H 2.698937 4.504270 4.415923 9.460102 5.607693 48 H 3.440137 5.718222 5.414471 10.252825 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786654 2.423850 1.398578 0.000000 25 C 2.412626 2.787745 2.408693 1.386187 0.000000 26 C 8.013337 9.053796 9.017382 7.926564 6.721313 27 C 8.694438 9.601443 9.366928 8.164337 7.084960 28 C 10.077665 10.985429 10.729327 9.507210 8.451359 29 C 10.826235 11.833649 11.705055 10.538861 9.401733 30 C 10.295038 11.402330 11.435766 10.363494 9.137742 31 C 8.936945 10.068065 10.160364 9.137827 7.880393 32 H 7.866736 8.298204 8.033234 7.295581 6.810027 33 H 9.035078 9.989327 10.047212 9.157428 8.112817 34 H 5.114275 5.997747 5.838539 4.730273 3.554177 35 H 6.792621 8.061663 8.388931 7.537090 6.164096 36 H 2.942383 4.260626 5.270322 5.276465 4.277080 37 H 1.084685 2.134243 3.386448 3.871061 3.400015 38 H 2.148074 1.083981 2.155237 3.405048 3.871688 39 H 3.870661 3.405179 2.154721 1.084021 2.148197 40 H 3.393442 3.871321 3.392269 2.143892 1.083593 41 H 8.259337 9.051477 8.684896 7.429758 6.452048 42 H 11.904658 12.901159 12.745076 11.559519 10.443935 43 H 11.017385 12.176828 12.294169 11.268715 10.010354 44 H 7.000552 8.154973 8.480572 7.728937 6.503473 45 H 5.335879 6.428297 6.731684 6.032300 4.856088 46 H 6.466309 7.451901 7.321340 6.158960 4.928250 47 H 6.815231 7.969932 8.110033 7.133863 5.819004 48 H 7.846046 8.947731 8.940588 7.825831 6.543774 26 27 28 29 30 26 C 0.000000 27 C 1.393492 0.000000 28 C 2.406106 1.385613 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442394 2.786108 2.382125 1.390362 0.000000 31 C 1.394684 2.379186 2.721811 2.393473 1.384085 32 H 5.593575 5.534377 6.330506 7.105631 7.152865 33 H 3.019805 3.470012 3.845194 3.858371 3.447613 34 H 3.197824 3.606699 4.991605 5.875734 5.636247 35 H 2.754178 4.036323 4.995201 5.050248 4.094281 36 H 7.295964 8.321786 9.609454 10.027785 9.200205 37 H 8.305064 9.126356 10.494369 11.127880 10.472513 38 H 10.023836 10.615976 12.000505 12.818272 12.341283 39 H 8.158855 8.213236 9.504305 10.629258 10.594879 40 H 5.918600 6.168109 7.513238 8.512969 8.339946 41 H 2.144866 1.081634 2.146937 3.403002 3.867633 42 H 3.906734 3.403309 2.146101 1.083175 2.163145 43 H 3.409242 3.869080 3.379066 2.163222 1.083492 44 H 2.740183 3.975961 4.909032 4.966084 4.040711 45 H 3.460743 4.470280 5.690255 6.117340 5.424899 46 H 3.333218 3.681695 4.778951 5.486064 5.257817 47 H 4.013772 4.746844 5.674703 6.000372 5.437273 48 H 2.671084 3.207103 3.963370 4.282197 3.889808 31 32 33 34 35 31 C 0.000000 32 H 6.445926 0.000000 33 H 2.996507 4.159735 0.000000 34 H 4.437077 4.940160 4.869736 0.000000 35 H 2.818411 7.125885 4.747585 3.513629 0.000000 36 H 7.836484 8.765758 8.550602 5.269030 5.208821 37 H 9.093225 8.317956 9.210039 5.642276 6.802824 38 H 10.992915 9.038563 10.823469 7.017107 8.929190 39 H 9.444477 7.353237 9.433121 5.014696 8.076483 40 H 7.139841 6.469266 7.535021 2.781742 5.624278 41 H 3.366509 5.177419 4.032987 3.162781 4.519465 42 H 3.386874 7.870668 4.620514 6.928483 6.058365 43 H 2.134826 7.948893 3.989432 6.558163 4.566267 44 H 2.807700 5.157413 2.724661 3.622853 2.577276 45 H 4.108376 4.585932 3.808678 2.526589 3.065621 46 H 4.264090 7.361925 6.146361 2.675810 3.060784 47 H 4.441074 8.569714 6.762613 3.924964 2.517528 48 H 3.087265 7.838014 5.632261 3.766520 2.474369 36 37 38 39 40 36 H 0.000000 37 H 2.338902 0.000000 38 H 4.728204 2.460341 0.000000 39 H 6.286956 4.955020 4.298847 0.000000 40 H 4.741860 4.295191 4.955271 2.475049 0.000000 41 H 8.230031 8.803062 10.088284 7.376117 5.490758 42 H 11.091912 12.211032 13.890092 11.609673 9.535644 43 H 9.704471 11.110604 13.083685 11.552941 9.254532 44 H 5.990858 6.998203 8.950572 8.256169 6.085153 45 H 4.823615 5.433648 7.239492 6.610999 4.565592 46 H 5.825030 6.905019 8.480411 6.379185 4.037543 47 H 5.396780 7.009149 8.906364 7.543307 5.144487 48 H 6.716267 8.127391 9.939382 8.087571 5.699682 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521467 0.000000 44 H 4.457460 5.962431 4.521273 0.000000 45 H 4.539028 7.172143 6.078924 1.773606 0.000000 46 H 3.520144 6.447658 6.092941 4.761681 4.400297 47 H 4.914603 6.921809 6.018950 4.921172 4.846927 48 H 3.562710 5.185042 4.589827 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5984388957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5559889947 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000026 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3659. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2812 392. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3659. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2359 1320. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000084 -0.000000295 -0.000000583 2 9 0.000001224 0.000000315 0.000000370 3 9 0.000000275 0.000000951 -0.000000139 4 8 0.000002013 -0.000000649 -0.000000014 5 7 0.000001113 0.000001948 -0.000000607 6 7 0.000001466 -0.000000913 0.000000303 7 7 0.000001046 -0.000000432 -0.000000550 8 7 -0.000001729 0.000000377 -0.000001339 9 7 -0.000001806 -0.000001383 -0.000002490 10 6 -0.000001124 -0.000000842 0.000002210 11 6 -0.000001840 -0.000000318 0.000001267 12 6 -0.000000069 -0.000000169 0.000000288 13 6 -0.000000604 0.000001882 -0.000001252 14 6 -0.000000731 0.000000989 -0.000000358 15 6 -0.000000628 0.000001010 -0.000000558 16 6 0.000000785 -0.000000493 0.000001220 17 6 -0.000001291 0.000000680 0.000000917 18 6 0.000000935 -0.000000712 -0.000000567 19 6 0.000003220 -0.000002519 0.000001660 20 6 0.000000528 -0.000000645 -0.000000130 21 6 0.000000233 -0.000000606 0.000000065 22 6 -0.000000199 -0.000000883 -0.000000718 23 6 -0.000001243 -0.000001492 -0.000001283 24 6 -0.000000789 -0.000000832 -0.000001106 25 6 -0.000000096 -0.000000548 -0.000000383 26 6 0.000000487 0.000000188 -0.000000093 27 6 -0.000000292 0.000001019 0.000000712 28 6 -0.000000758 0.000001032 0.000000571 29 6 0.000000785 0.000000926 -0.000000020 30 6 -0.000000422 0.000001176 0.000001148 31 6 -0.000001004 0.000001612 0.000001607 32 1 0.000001070 -0.000000723 0.000000633 33 1 0.000000869 0.000000147 0.000000772 34 1 -0.000000077 -0.000000444 0.000000590 35 1 0.000000190 0.000000662 -0.000000025 36 1 -0.000000063 -0.000000629 -0.000000386 37 1 -0.000000053 -0.000001212 -0.000000030 38 1 -0.000000406 -0.000001495 -0.000000657 39 1 0.000000128 -0.000001128 -0.000001319 40 1 -0.000000328 -0.000000791 -0.000000919 41 1 -0.000000355 0.000000302 -0.000000071 42 1 -0.000000079 0.000001239 0.000000318 43 1 0.000000087 0.000001405 0.000000727 44 1 -0.000000126 0.000000479 0.000000804 45 1 0.000000510 0.000000138 -0.000000383 46 1 -0.000000066 0.000000225 -0.000000365 47 1 -0.000000579 0.000000642 -0.000000086 48 1 -0.000000295 0.000000808 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003220 RMS 0.000000943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002491 RMS 0.000000466 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 DE= 9.46D-11 DEPred=-1.42D-11 R=-6.64D+00 Trust test=-6.64D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00186 0.00253 0.00399 0.00504 0.00626 Eigenvalues --- 0.00766 0.00833 0.00909 0.01135 0.01358 Eigenvalues --- 0.01641 0.01720 0.01789 0.01822 0.01892 Eigenvalues --- 0.01921 0.02016 0.02027 0.02073 0.02075 Eigenvalues --- 0.02146 0.02193 0.02275 0.02290 0.02361 Eigenvalues --- 0.02437 0.02483 0.02610 0.02729 0.03016 Eigenvalues --- 0.03162 0.03411 0.03700 0.04191 0.04612 Eigenvalues --- 0.04829 0.04862 0.05032 0.05270 0.05339 Eigenvalues --- 0.05508 0.05700 0.06147 0.06174 0.06784 Eigenvalues --- 0.07223 0.07705 0.08453 0.08683 0.10124 Eigenvalues --- 0.11282 0.12059 0.13034 0.13436 0.13883 Eigenvalues --- 0.14378 0.14560 0.14800 0.15091 0.15271 Eigenvalues --- 0.15352 0.15573 0.15602 0.15706 0.16182 Eigenvalues --- 0.16492 0.16808 0.17352 0.18463 0.18978 Eigenvalues --- 0.19612 0.19947 0.20447 0.20762 0.21368 Eigenvalues --- 0.21895 0.22078 0.22533 0.22954 0.23293 Eigenvalues --- 0.23609 0.23990 0.25706 0.26129 0.26543 Eigenvalues --- 0.27023 0.27708 0.28507 0.29860 0.30451 Eigenvalues --- 0.31068 0.31579 0.31998 0.32348 0.32988 Eigenvalues --- 0.33772 0.33893 0.34110 0.34202 0.34536 Eigenvalues --- 0.34683 0.34932 0.35235 0.35407 0.35557 Eigenvalues --- 0.35575 0.35811 0.36061 0.36406 0.36506 Eigenvalues --- 0.37238 0.37570 0.37707 0.38671 0.39092 Eigenvalues --- 0.40128 0.40278 0.41921 0.42654 0.43787 Eigenvalues --- 0.44131 0.44975 0.45712 0.46872 0.46977 Eigenvalues --- 0.47445 0.48260 0.48592 0.49265 0.49869 Eigenvalues --- 0.50999 0.51922 0.52538 0.54599 0.57526 Eigenvalues --- 0.60171 0.63343 1.26140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 252 251 250 249 248 RFO step: Lambda=-1.05138217D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05166 0.23502 0.69103 0.01234 0.00995 Iteration 1 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00001 0.00000 0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 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-3.13967 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.396512D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988517 7.925136 6.666743 2 9 0 -2.032086 10.800174 2.837385 3 9 0 2.387624 9.510115 -0.021471 4 8 0 1.075909 8.398685 4.442605 5 7 0 1.120340 11.153809 5.092952 6 7 0 2.125796 10.890925 5.957515 7 7 0 2.739755 12.499671 4.489652 8 7 0 -0.505161 7.357812 6.483473 9 7 0 3.779328 4.284818 11.994633 10 6 0 3.068385 11.722536 5.555566 11 6 0 1.508231 12.107755 4.225955 12 6 0 -0.107250 10.392678 5.135211 13 6 0 -0.066059 9.168018 4.179965 14 6 0 -1.360502 8.308937 4.362933 15 6 0 -1.357693 7.090952 3.428095 16 6 0 -1.491120 7.853083 5.792523 17 6 0 -2.205374 7.240684 8.035368 18 6 0 -0.886393 7.012507 7.763407 19 6 0 2.993022 4.750039 11.280904 20 6 0 0.113070 6.438023 8.683202 21 6 0 -0.104050 6.415734 10.065684 22 6 0 0.834615 5.860854 10.920554 23 6 0 2.016614 5.324485 10.398242 24 6 0 2.249169 5.351274 9.019394 25 6 0 1.301637 5.904961 8.172561 26 6 0 0.048612 9.657474 2.738919 27 6 0 1.174543 9.344547 1.979860 28 6 0 1.292218 9.826356 0.686052 29 6 0 0.322370 10.622768 0.099415 30 6 0 -0.806473 10.941942 0.845706 31 6 0 -0.921982 10.458237 2.137363 32 1 0 4.026194 11.775179 6.052858 33 1 0 0.868682 12.478499 3.437736 34 1 0 0.945597 7.984819 5.312581 35 1 0 -2.220459 8.939520 4.125050 36 1 0 -2.753228 7.027883 8.941035 37 1 0 -1.004661 6.851738 10.484425 38 1 0 0.662257 5.848818 11.990676 39 1 0 3.167299 4.937692 8.618032 40 1 0 1.476158 5.923288 7.103271 41 1 0 1.956066 8.733239 2.410507 42 1 0 0.450900 10.982986 -0.913991 43 1 0 -1.596981 11.561127 0.438688 44 1 0 -0.943537 11.046106 4.882733 45 1 0 -0.223650 10.055659 6.165875 46 1 0 -0.469863 6.482163 3.610069 47 1 0 -2.246605 6.478280 3.596306 48 1 0 -1.352112 7.411022 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883093 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657317 4.243055 4.783707 0.000000 5 N 5.457459 3.892355 5.519516 2.831189 0.000000 6 N 5.954419 5.199176 6.141943 3.099753 1.351858 7 N 7.647169 5.328109 5.423253 4.425910 2.190393 8 N 2.553919 5.241690 7.437400 2.783585 4.357223 9 N 9.351045 12.652178 13.176772 9.014738 10.093882 10 C 7.234710 5.852697 6.038342 4.031950 2.081428 11 C 6.608517 4.021410 5.055857 3.740460 1.346163 12 C 4.090973 3.025071 5.796091 2.419829 1.445020 13 C 4.033558 2.886472 4.877464 1.401765 2.486856 14 C 2.846977 2.997430 5.891883 2.439366 3.844581 15 C 3.720792 3.816028 5.637309 2.943097 5.041746 16 C 1.735411 4.208424 7.182822 2.951203 4.266605 17 C 1.718988 6.302304 9.547701 5.001573 5.918677 18 C 2.540569 6.318602 8.806904 4.098761 5.320591 19 C 8.194542 11.539015 12.278783 7.984377 9.099778 20 C 3.987160 7.602870 9.506980 4.770106 6.011915 21 C 4.706511 8.671157 10.841325 6.078110 6.976859 22 C 6.080501 9.897094 11.638593 6.961510 7.877687 23 C 6.763048 10.175545 11.235105 6.767957 7.932871 24 C 6.292304 9.286382 9.952505 5.622299 7.096521 25 C 4.975340 7.971256 9.017686 4.492458 6.088289 26 C 5.258607 2.375871 3.621111 2.354238 2.988158 27 C 6.427494 3.624455 2.346125 2.639981 3.601070 28 C 7.596578 4.077689 1.341832 4.024515 4.605696 29 C 7.833837 3.615441 2.349018 4.937375 5.084700 30 C 6.909914 2.342864 3.606158 4.790533 4.668682 31 C 5.585916 1.356201 4.063618 3.680688 3.659290 32 H 8.025326 6.927673 6.686770 4.764221 3.122740 33 H 6.785100 3.404651 4.804644 4.206850 2.134918 34 H 4.161079 4.787423 5.732197 0.972175 3.181394 35 H 2.842374 2.270595 6.225243 3.355502 4.123209 36 H 2.456182 7.211434 10.626211 6.064426 6.843650 37 H 4.434249 8.667351 11.355545 6.574603 7.217439 38 H 6.781114 10.749798 12.675712 7.977863 8.713861 39 H 7.115224 9.737463 9.805914 5.812621 7.433461 40 H 4.912360 7.368146 8.028577 3.656081 5.614832 41 H 6.574001 4.512184 2.589265 2.239649 3.708518 42 H 8.868346 4.502383 2.591687 5.980165 6.046543 43 H 7.344758 2.553842 4.505050 5.759925 5.404804 44 H 4.135830 2.329994 6.124306 3.358677 2.077349 45 H 3.526257 3.860517 6.737924 2.721043 2.040443 46 H 4.215335 4.656480 5.524655 2.599151 5.152860 47 H 3.474394 4.393262 6.614863 3.929794 5.952885 48 H 4.613701 3.486332 4.916998 3.333119 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436378 6.398712 0.000000 9 N 9.100638 11.175386 7.627124 0.000000 10 C 1.319702 1.359452 5.716822 9.863400 0.000000 11 C 2.204623 1.319010 5.631349 11.256491 2.085747 12 C 2.431240 3.600223 3.344630 9.973120 3.468412 13 C 3.306406 4.366739 2.962399 9.985073 4.271133 14 C 4.622081 5.864335 2.476477 10.042621 5.717524 15 C 5.742165 6.868058 3.183294 10.375401 6.750398 16 C 4.726287 6.417831 1.301853 8.886862 5.984806 17 C 6.033305 8.042596 2.304955 7.760772 7.351799 18 C 5.232270 7.346794 1.379422 6.863855 6.534463 19 C 8.173190 10.307378 6.484837 1.159361 9.022244 20 C 5.595423 7.824890 2.463133 5.389186 6.814841 21 C 6.471213 8.728897 3.725673 4.831384 7.652951 22 C 7.183349 9.437157 4.870684 3.508400 8.254219 23 C 7.121603 9.322965 5.081259 2.595482 8.092762 24 C 6.330723 8.476958 4.247755 3.511519 7.298095 25 C 5.517744 7.689096 2.868503 4.834465 6.619232 26 C 4.024358 4.287821 4.429085 11.333663 4.617035 27 C 4.372403 4.324784 5.201063 11.518743 4.693308 28 C 5.442103 4.869225 6.552432 12.836602 5.519278 29 C 6.135275 5.351701 7.218099 13.914610 6.206422 30 C 5.893335 5.317951 6.687391 13.771182 6.148710 31 C 4.906092 4.807186 5.354909 12.545087 5.404220 32 H 2.098215 2.150215 6.342849 9.564055 1.080494 33 H 3.232648 2.146600 6.114360 12.199539 3.145692 34 H 3.202227 4.927484 1.966934 8.146770 4.305322 35 H 5.104493 6.116481 3.317560 10.935906 6.145196 36 H 6.901402 8.940254 3.346979 7.715125 8.209284 37 H 6.826983 9.047491 4.063647 5.635278 8.037912 38 H 7.997738 10.237930 5.828311 3.487441 9.038841 39 H 6.603336 8.626113 4.888792 3.493173 7.444634 40 H 5.139280 7.188636 2.523418 5.649301 6.209819 41 H 4.155200 4.372988 4.953634 10.722323 4.479347 42 H 7.073284 6.061233 8.293275 14.918996 7.018071 43 H 6.690717 6.008199 7.443074 14.676145 6.926336 44 H 3.255771 3.979196 4.044509 10.890344 4.123806 45 H 2.502195 4.191025 2.731024 9.126930 3.740114 46 H 5.628955 6.876461 3.004074 9.653231 6.615562 47 H 6.645648 7.868863 3.484528 10.566695 7.719458 48 H 6.080906 6.860946 4.186640 11.334639 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335050 1.553699 0.000000 14 C 4.762291 2.551280 1.564315 0.000000 15 C 5.832530 3.921638 2.558873 1.535388 0.000000 16 C 5.436219 2.965922 2.521943 1.506184 2.487803 17 C 7.210469 4.769497 4.812008 3.916854 4.686997 18 C 6.649011 4.352015 4.261483 3.669977 4.361560 19 C 10.301112 8.900596 8.905046 8.915001 9.277672 20 C 7.345705 5.317525 5.269165 4.933199 5.495962 21 C 8.312701 6.334482 6.497554 6.138751 6.788603 22 C 9.181241 7.409097 7.562016 7.335805 7.902929 23 C 9.185224 7.609000 7.601135 7.532385 7.942878 24 C 8.317216 6.786408 6.583911 6.592429 6.877395 25 C 7.354796 5.599112 5.334693 5.232528 5.566737 26 C 3.216464 2.511380 1.526214 2.538026 3.006608 27 C 3.576536 3.563399 2.531940 3.630149 3.686231 28 C 4.216913 4.698323 3.806015 4.781102 4.692894 29 C 4.543103 5.059324 4.349490 5.134536 5.135801 30 C 4.259467 4.380691 3.848675 4.428381 4.669336 31 C 3.604034 3.107278 2.563102 3.124893 3.632415 32 H 3.128629 4.454070 5.201110 6.624740 7.603788 33 H 1.080631 2.860859 3.519081 4.817728 5.829451 34 H 4.300687 2.633957 1.925156 2.514951 3.107319 35 H 4.893978 2.756401 2.167180 1.092588 2.155763 36 H 8.136161 5.727769 5.871018 4.953766 5.687179 37 H 8.550367 6.477476 6.781765 6.302596 7.069204 38 H 10.009039 8.260521 8.517907 8.265967 8.884868 39 H 8.570452 7.253246 6.931572 7.069097 7.214397 40 H 6.821115 5.133798 4.631676 4.609492 4.785506 41 H 3.857949 3.799345 2.721949 3.871902 3.835830 42 H 5.366758 6.103510 5.432287 6.186893 6.105133 43 H 4.927934 5.063783 4.697642 5.102192 5.382961 44 H 2.751294 1.090912 2.188850 2.817117 4.234471 45 H 3.312673 1.090596 2.180958 2.755734 4.191775 46 H 5.994953 4.213036 2.775186 2.167290 1.091779 47 H 6.796046 4.718853 3.511429 2.173522 1.092624 48 H 5.799536 4.243882 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615144 5.704507 0.000000 20 C 3.596087 2.537545 1.474781 4.229831 0.000000 21 C 4.716974 3.036164 2.503733 3.720638 1.399606 22 C 5.972832 4.412455 3.775678 2.454075 2.420639 23 C 6.317489 5.203862 4.268399 1.436124 2.793710 24 C 5.537283 4.937725 3.764166 2.455449 2.420118 25 C 4.154425 3.755276 2.486270 3.722422 1.399143 26 C 3.866665 6.242892 5.754612 10.281925 6.760437 27 C 4.885348 7.247017 6.567746 10.532132 7.383048 28 C 6.141402 8.539981 7.921682 11.870662 8.765020 29 C 6.585695 8.989290 8.557562 12.909184 9.551821 30 C 5.872035 8.206551 7.956220 12.714920 9.086098 31 C 4.524482 6.840044 6.597477 11.468005 7.751223 32 H 6.774316 7.957665 7.052838 8.817738 7.121550 33 H 5.701593 7.617266 7.188100 11.214152 8.035745 34 H 2.487024 4.230358 3.210628 7.090602 3.800890 35 H 2.119610 4.263432 4.327904 9.794814 5.699087 36 H 3.490989 1.079658 2.207287 6.609307 2.937699 37 H 4.822165 2.755154 2.728327 4.586173 2.159835 38 H 6.860846 5.079868 4.649978 2.672743 3.404138 39 H 6.179310 5.874426 4.633320 2.675159 3.403462 40 H 3.774508 4.019703 2.683995 4.596739 2.149219 41 H 4.908747 7.154325 6.300320 9.778809 6.929022 42 H 7.651474 10.057417 9.635885 13.929375 10.624355 43 H 6.513397 8.760474 8.651380 13.601937 9.856088 44 H 3.364961 5.100253 4.956962 9.801711 6.065839 45 H 2.568504 3.917438 3.500301 8.041151 4.420136 46 H 2.772273 4.813587 4.207729 8.592644 5.106705 47 H 2.698928 4.504246 4.415915 9.460103 5.607690 48 H 3.440135 5.718212 5.414472 10.252829 6.540388 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013343 9.053798 9.017376 7.926549 6.721301 27 C 8.694441 9.601441 9.366918 8.164318 7.084945 28 C 10.077668 10.985427 10.729316 9.507192 8.451345 29 C 10.826241 11.833649 11.705047 10.538844 9.401720 30 C 10.295046 11.402332 11.435760 10.363479 9.137730 31 C 8.936953 10.068068 10.160359 9.137813 7.880382 32 H 7.866724 8.298185 8.033196 7.295526 6.809978 33 H 9.035100 9.989341 10.047205 9.157400 8.112793 34 H 5.114272 5.997741 5.838528 4.730256 3.554161 35 H 6.792630 8.061670 8.388934 7.537088 6.164094 36 H 2.942398 4.260641 5.270333 5.276470 4.277082 37 H 1.084686 2.134243 3.386448 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259337 9.051472 8.684883 7.429736 6.452030 42 H 11.904664 12.901159 12.745066 11.559502 10.443922 43 H 11.017394 12.176833 12.294165 11.268702 10.010343 44 H 7.000576 8.154994 8.480583 7.728936 6.503471 45 H 5.335904 6.428318 6.731696 6.032300 4.856087 46 H 6.466313 7.451904 7.321345 6.158964 4.928256 47 H 6.815226 7.969927 8.110032 7.133863 5.819005 48 H 7.846049 8.947734 8.940591 7.825833 6.543777 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593570 5.534365 6.330493 7.105620 7.152858 33 H 3.019776 3.469959 3.845129 3.858314 3.447575 34 H 3.197826 3.606703 4.991610 5.875737 5.636249 35 H 2.754179 4.036327 4.995206 5.050252 4.094283 36 H 7.295978 8.321796 9.609465 10.027799 9.200221 37 H 8.305083 9.126371 10.494384 11.127898 10.472533 38 H 10.023843 10.615979 12.000507 12.818277 12.341290 39 H 8.158830 8.213207 9.504276 10.629230 10.594854 40 H 5.918581 6.168089 7.513219 8.512951 8.339929 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740182 3.975958 4.909024 4.966072 4.040696 45 H 3.460737 4.470274 5.690245 6.117327 5.424885 46 H 3.333214 3.681697 4.778957 5.486067 5.257817 47 H 4.013777 4.746856 5.674720 6.000388 5.437285 48 H 2.671090 3.207121 3.963391 4.282214 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996483 4.159735 0.000000 34 H 4.437078 4.940133 4.869714 0.000000 35 H 2.818412 7.125874 4.747586 3.513630 0.000000 36 H 7.836501 8.765782 8.550658 5.269034 5.208830 37 H 9.093246 8.317966 9.210085 5.642282 6.802841 38 H 10.992922 9.038557 10.823496 7.017103 8.929197 39 H 9.444453 7.353165 9.433073 5.014673 8.076475 40 H 7.139824 6.469210 7.534983 2.781722 5.624272 41 H 3.366510 5.177407 4.032937 3.162786 4.519466 42 H 3.386875 7.870659 4.620458 6.928486 6.058370 43 H 2.134827 7.948887 3.989405 6.558164 4.566269 44 H 2.807688 5.157418 2.724684 3.622855 2.577270 45 H 4.108363 4.585923 3.808685 2.526584 3.065612 46 H 4.264087 7.361913 6.146337 2.675827 3.060784 47 H 4.441081 8.569702 6.762602 3.924973 2.517530 48 H 3.087270 7.838013 5.632243 3.766538 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338924 0.000000 38 H 4.728217 2.460337 0.000000 39 H 6.286960 4.955022 4.298850 0.000000 40 H 4.741858 4.295193 4.955271 2.475047 0.000000 41 H 8.230036 8.803073 10.088284 7.376085 5.490735 42 H 11.091925 12.211050 13.890096 11.609645 9.535627 43 H 9.704489 11.110626 13.083694 11.552918 9.254516 44 H 5.990902 6.998243 8.950599 8.256158 6.085144 45 H 4.823661 5.433688 7.239520 6.610990 4.565583 46 H 5.825013 6.905025 8.480413 6.379187 4.037548 47 H 5.396746 7.009142 8.906354 7.543308 5.144490 48 H 6.716250 8.127397 9.939383 8.087570 5.699685 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962419 4.521258 0.000000 45 H 4.539025 7.172130 6.078909 1.773605 0.000000 46 H 3.520145 6.447661 6.092941 4.761683 4.400300 47 H 4.914611 6.921827 6.018961 4.921171 4.846924 48 H 3.562726 5.185057 4.589833 4.430094 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988170763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563671229 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000025 -0.000003 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3246 383. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000072 0.000000269 0.000000161 2 9 0.000000212 0.000000860 0.000000584 3 9 -0.000000196 0.000000914 0.000000141 4 8 -0.000000089 0.000000112 -0.000000037 5 7 0.000000156 -0.000000319 0.000000593 6 7 0.000000476 -0.000000397 0.000000416 7 7 0.000000559 -0.000000075 0.000000864 8 7 -0.000000263 -0.000000333 0.000000096 9 7 -0.000000060 -0.000001873 -0.000000940 10 6 0.000000401 -0.000000407 0.000000453 11 6 0.000000456 0.000000340 0.000000543 12 6 0.000000148 0.000000133 0.000000515 13 6 0.000000079 0.000000428 0.000000295 14 6 -0.000000111 0.000000506 -0.000000055 15 6 -0.000000267 0.000000653 -0.000000242 16 6 0.000000118 0.000000204 0.000000002 17 6 0.000000210 -0.000000213 -0.000000013 18 6 -0.000000066 -0.000000324 -0.000000571 19 6 -0.000000334 -0.000001595 -0.000001113 20 6 -0.000000108 -0.000000625 -0.000000497 21 6 -0.000000021 -0.000000898 -0.000000543 22 6 -0.000000192 -0.000001167 -0.000000511 23 6 0.000000097 -0.000001361 -0.000000941 24 6 -0.000000323 -0.000000986 -0.000000918 25 6 -0.000000204 -0.000000681 -0.000000504 26 6 0.000000179 0.000000551 0.000000172 27 6 -0.000000156 0.000000641 0.000000169 28 6 0.000000002 0.000000850 0.000000212 29 6 -0.000000111 0.000001160 0.000000467 30 6 0.000000050 0.000001158 0.000000629 31 6 -0.000000089 0.000000894 0.000000482 32 1 0.000000415 -0.000000616 0.000000494 33 1 0.000000337 0.000000372 0.000000763 34 1 -0.000000074 -0.000000033 -0.000000270 35 1 -0.000000019 0.000000569 0.000000248 36 1 0.000000011 -0.000000324 -0.000000166 37 1 0.000000107 -0.000000903 -0.000000268 38 1 0.000000017 -0.000001422 -0.000000558 39 1 -0.000000362 -0.000001042 -0.000000905 40 1 -0.000000315 -0.000000541 -0.000000532 41 1 -0.000000191 0.000000476 -0.000000053 42 1 -0.000000028 0.000001336 0.000000484 43 1 0.000000125 0.000001321 0.000000767 44 1 0.000000347 0.000000248 0.000000646 45 1 0.000000256 -0.000000014 0.000000292 46 1 -0.000000400 0.000000513 -0.000000405 47 1 -0.000000392 0.000000741 -0.000000290 48 1 -0.000000314 0.000000897 -0.000000156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 RMS 0.000000568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000317 RMS 0.000000077 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 DE= -2.06D-10 DEPred=-1.40D-10 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00198 0.00270 0.00350 0.00510 0.00723 Eigenvalues --- 0.00825 0.01038 0.01096 0.01376 0.01493 Eigenvalues --- 0.01650 0.01735 0.01790 0.01827 0.01930 Eigenvalues --- 0.01969 0.02030 0.02052 0.02092 0.02099 Eigenvalues --- 0.02169 0.02227 0.02277 0.02322 0.02381 Eigenvalues --- 0.02467 0.02582 0.02860 0.02971 0.03026 Eigenvalues --- 0.03319 0.03557 0.04044 0.04136 0.04596 Eigenvalues --- 0.04811 0.04876 0.04999 0.05209 0.05623 Eigenvalues --- 0.05685 0.05820 0.06086 0.06595 0.06894 Eigenvalues --- 0.07963 0.08334 0.08881 0.09979 0.10521 Eigenvalues --- 0.11484 0.12030 0.13291 0.13738 0.13981 Eigenvalues --- 0.14192 0.14592 0.14957 0.15099 0.15419 Eigenvalues --- 0.15512 0.15639 0.15709 0.15971 0.16454 Eigenvalues --- 0.16730 0.17209 0.18344 0.18837 0.20040 Eigenvalues --- 0.20117 0.20385 0.20929 0.21511 0.21781 Eigenvalues --- 0.22169 0.22415 0.22734 0.23209 0.23747 Eigenvalues --- 0.24024 0.24372 0.25460 0.26325 0.26884 Eigenvalues --- 0.27270 0.28611 0.29245 0.30125 0.30311 Eigenvalues --- 0.31134 0.31627 0.31988 0.32846 0.33192 Eigenvalues --- 0.33457 0.33815 0.34109 0.34481 0.34763 Eigenvalues --- 0.34968 0.35258 0.35416 0.35446 0.35574 Eigenvalues --- 0.35767 0.35862 0.36267 0.36471 0.36622 Eigenvalues --- 0.37124 0.37638 0.38221 0.38981 0.39744 Eigenvalues --- 0.40369 0.41499 0.42169 0.43232 0.44181 Eigenvalues --- 0.44457 0.45090 0.46131 0.47002 0.47789 Eigenvalues --- 0.48416 0.48582 0.49013 0.50095 0.50982 Eigenvalues --- 0.52362 0.53008 0.53910 0.55061 0.59411 Eigenvalues --- 0.62027 0.67789 1.26843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 253 252 251 250 249 RFO step: Lambda=-4.02400128D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.97945 0.16784 0.01378 -0.17541 0.01435 Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12944 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10662 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10458 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00124 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 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 0.000021 0.000004 NO Predicted change in Energy=-1.144605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925167 6.666755 2 9 0 -2.032095 10.800156 2.837371 3 9 0 2.387642 9.510133 -0.021461 4 8 0 1.075909 8.398686 4.442606 5 7 0 1.120330 11.153811 5.092951 6 7 0 2.125777 10.890937 5.957529 7 7 0 2.739743 12.499681 4.489666 8 7 0 -0.505164 7.357801 6.483469 9 7 0 3.779334 4.284794 11.994611 10 6 0 3.068365 11.722552 5.555587 11 6 0 1.508225 12.107755 4.225955 12 6 0 -0.107259 10.392676 5.135204 13 6 0 -0.066061 9.168014 4.179962 14 6 0 -1.360503 8.308929 4.362931 15 6 0 -1.357689 7.090941 3.428097 16 6 0 -1.491121 7.853082 5.792522 17 6 0 -2.205365 7.240715 8.035379 18 6 0 -0.886390 7.012515 7.763411 19 6 0 2.993024 4.750024 11.280892 20 6 0 0.113072 6.438023 8.683201 21 6 0 -0.104034 6.415755 10.065686 22 6 0 0.834630 5.860871 10.920552 23 6 0 2.016615 5.324474 10.398236 24 6 0 2.249156 5.351241 9.019385 25 6 0 1.301624 5.904934 8.172554 26 6 0 0.048612 9.657471 2.738917 27 6 0 1.174551 9.344553 1.979863 28 6 0 1.292229 9.826364 0.686057 29 6 0 0.322379 10.622770 0.099415 30 6 0 -0.806471 10.941934 0.845699 31 6 0 -0.921984 10.458227 2.137355 32 1 0 4.026167 11.775204 6.052890 33 1 0 0.868684 12.478492 3.437727 34 1 0 0.945598 7.984819 5.312581 35 1 0 -2.220461 8.939510 4.125045 36 1 0 -2.753214 7.027933 8.941054 37 1 0 -1.004632 6.851781 10.484430 38 1 0 0.662285 5.848851 11.990677 39 1 0 3.167274 4.937638 8.618019 40 1 0 1.476135 5.923245 7.103262 41 1 0 1.956076 8.733251 2.410515 42 1 0 0.450913 10.982992 -0.913989 43 1 0 -1.596982 11.561114 0.438678 44 1 0 -0.943545 11.046102 4.882719 45 1 0 -0.223666 10.055659 6.165869 46 1 0 -0.469860 6.482152 3.610077 47 1 0 -2.246601 6.478270 3.596305 48 1 0 -1.352102 7.411007 2.383743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883080 0.000000 3 F 8.726245 5.419516 0.000000 4 O 4.657312 4.243056 4.783706 0.000000 5 N 5.457431 3.892363 5.519508 2.831190 0.000000 6 N 5.954386 5.199185 6.141947 3.099763 1.351858 7 N 7.647141 5.328123 5.423250 4.425914 2.190392 8 N 2.553918 5.241694 7.437404 2.783588 4.357231 9 N 9.351046 12.652181 13.176758 9.014732 10.093889 10 C 7.234677 5.852709 6.038348 4.031960 2.081428 11 C 6.608492 4.021423 5.055844 3.740459 1.346163 12 C 4.090948 3.025074 5.796085 2.419829 1.445021 13 C 4.033548 2.886473 4.877464 1.401764 2.486858 14 C 2.846978 2.997429 5.891890 2.439366 3.844582 15 C 3.720808 3.816026 5.637325 2.943098 5.041748 16 C 1.735411 4.208422 7.182828 2.951204 4.266601 17 C 1.718988 6.302296 9.547703 5.001568 5.918652 18 C 2.540569 6.318602 8.806906 4.098760 5.320583 19 C 8.194543 11.539019 12.278774 7.984374 9.099785 20 C 3.987161 7.602872 9.506979 4.770105 6.011914 21 C 4.706512 8.671155 10.841317 6.078101 6.976842 22 C 6.080502 9.897094 11.638583 6.961503 7.877676 23 C 6.763048 10.175550 11.235100 6.767956 7.932877 24 C 6.292304 9.286391 9.952509 5.622306 7.096544 25 C 4.975341 7.971265 9.017692 4.492467 6.088311 26 C 5.258602 2.375871 3.621112 2.354238 2.988159 27 C 6.427494 3.624455 2.346125 2.639980 3.601065 28 C 7.596580 4.077689 1.341832 4.024515 4.605690 29 C 7.833837 3.615442 2.349017 4.937374 5.084696 30 C 6.909911 2.342864 3.606158 4.790533 4.668683 31 C 5.585910 1.356202 4.063618 3.680689 3.659294 32 H 8.025291 6.927685 6.686782 4.764233 3.122740 33 H 6.785081 3.404666 4.804619 4.206844 2.134918 34 H 4.161075 4.787425 5.732196 0.972175 3.181395 35 H 2.842373 2.270592 6.225249 3.355501 4.123209 36 H 2.456182 7.211423 10.626212 6.064420 6.843617 37 H 4.434249 8.667344 11.355531 6.574588 7.217407 38 H 6.781116 10.749796 12.675697 7.977852 8.713841 39 H 7.115225 9.737476 9.805924 5.812636 7.433498 40 H 4.912360 7.368159 8.028591 3.656102 5.614870 41 H 6.574002 4.512185 2.589266 2.239648 3.708510 42 H 8.868348 4.502383 2.591687 5.980164 6.046538 43 H 7.344753 2.553842 4.505050 5.759925 5.404807 44 H 4.135807 2.329995 6.124295 3.358677 2.077349 45 H 3.526222 3.860517 6.737921 2.721047 2.040444 46 H 4.215350 4.656481 5.524676 2.599155 5.152865 47 H 3.474422 4.393256 6.614879 3.929796 5.952887 48 H 4.613717 3.486330 4.917013 3.333116 5.240354 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436385 6.398718 0.000000 9 N 9.100645 11.175388 7.627122 0.000000 10 C 1.319703 1.359452 5.716829 9.863405 0.000000 11 C 2.204624 1.319009 5.631356 11.256495 2.085747 12 C 2.431240 3.600223 3.344639 9.973128 3.468412 13 C 3.306412 4.366744 2.962402 9.985071 4.271140 14 C 4.622083 5.864339 2.476476 10.042616 5.717528 15 C 5.742171 6.868067 3.183287 10.375386 6.750407 16 C 4.726282 6.417828 1.301853 8.886860 5.984802 17 C 6.033272 8.042567 2.304955 7.760774 7.351766 18 C 5.232257 7.346783 1.379422 6.863855 6.534449 19 C 8.173195 10.307380 6.484835 1.159361 9.022247 20 C 5.595418 7.824885 2.463133 5.389185 6.814835 21 C 6.471187 8.728872 3.725672 4.831386 7.652921 22 C 7.183330 9.437137 4.870683 3.508404 8.254195 23 C 7.121608 9.322966 5.081258 2.595482 8.092764 24 C 6.330751 8.476981 4.247755 3.511514 7.298123 25 C 5.517770 7.689118 2.868504 4.834462 6.619258 26 C 4.024366 4.287828 4.429088 11.333659 4.617045 27 C 4.372409 4.324785 5.201067 11.518734 4.693316 28 C 5.442107 4.869226 6.552436 12.836592 5.519286 29 C 6.135280 5.351705 7.218103 13.914603 6.206431 30 C 5.893342 5.317960 6.687395 13.771179 6.148721 31 C 4.906099 4.807197 5.354913 12.545085 5.404231 32 H 2.098215 2.150215 6.342855 9.564059 1.080494 33 H 3.232648 2.146599 6.114366 12.199542 3.145692 34 H 3.202234 4.927486 1.966937 8.146765 4.305327 35 H 5.104493 6.116484 3.317561 10.935904 6.145198 36 H 6.901360 8.940215 3.346978 7.715128 8.209240 37 H 6.826937 9.047447 4.063645 5.635282 8.037861 38 H 7.997707 10.237897 5.828311 3.487447 9.038804 39 H 6.603385 8.626156 4.888793 3.493164 7.444685 40 H 5.139329 7.188678 2.523419 5.649296 6.209868 41 H 4.155204 4.372985 4.953638 10.722311 4.479352 42 H 7.073288 6.061235 8.293279 14.918988 7.018078 43 H 6.690724 6.008210 7.443078 14.676144 6.926347 44 H 3.255769 3.979194 4.044520 10.890358 4.123804 45 H 2.502194 4.191025 2.731035 9.126945 3.740113 46 H 5.628965 6.876473 3.004063 9.653209 6.615576 47 H 6.645653 7.868870 3.484523 10.566683 7.719466 48 H 6.080913 6.860955 4.186633 11.334621 6.941942 11 12 13 14 15 11 C 0.000000 12 C 2.525474 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762294 2.551280 1.564316 0.000000 15 C 5.832535 3.921638 2.558874 1.535388 0.000000 16 C 5.436217 2.965920 2.521942 1.506184 2.487804 17 C 7.210446 4.769478 4.812000 3.916855 4.687007 18 C 6.649003 4.352011 4.261481 3.669977 4.361561 19 C 10.301115 8.900604 8.905046 8.914998 9.277661 20 C 7.345703 5.317528 5.269165 4.933198 5.495958 21 C 8.312683 6.334474 6.497547 6.138749 6.788602 22 C 9.181227 7.409093 7.562010 7.335803 7.902925 23 C 9.185228 7.609008 7.601136 7.532383 7.942869 24 C 8.317236 6.786428 6.583919 6.592428 6.877382 25 C 7.354816 5.599131 5.334702 5.232527 5.566725 26 C 3.216465 2.511377 1.526214 2.538029 3.006614 27 C 3.576528 3.563393 2.531940 3.630155 3.686243 28 C 4.216904 4.698317 3.806015 4.781108 4.692908 29 C 4.543099 5.059319 4.349491 5.134542 5.135813 30 C 4.259470 4.380689 3.848676 4.428385 4.669343 31 C 3.604040 3.107277 2.563103 3.124895 3.632419 32 H 3.128628 4.454070 5.201119 6.624745 7.603800 33 H 1.080630 2.860860 3.519080 4.817731 5.829454 34 H 4.300687 2.633960 1.925157 2.514952 3.107318 35 H 4.893981 2.756399 2.167180 1.092588 2.155764 36 H 8.136130 5.727745 5.871008 4.953767 5.687193 37 H 8.550334 6.477455 6.781752 6.302592 7.069206 38 H 10.009016 8.260511 8.517899 8.265964 8.884867 39 H 8.570487 7.253275 6.931586 7.069098 7.214382 40 H 6.821150 5.133829 4.631693 4.609492 4.785490 41 H 3.857937 3.799339 2.721948 3.871908 3.835843 42 H 5.366752 6.103504 5.432287 6.186899 6.105146 43 H 4.927940 5.063781 4.697643 5.102195 5.382966 44 H 2.751294 1.090913 2.188849 2.817118 4.234471 45 H 3.312674 1.090596 2.180958 2.755731 4.191773 46 H 5.994959 4.213038 2.775190 2.167291 1.091780 47 H 6.796049 4.718853 3.511429 2.173522 1.092623 48 H 5.799540 4.243881 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226354 1.365920 0.000000 19 C 7.736842 6.615145 5.704507 0.000000 20 C 3.596088 2.537545 1.474781 4.229831 0.000000 21 C 4.716974 3.036164 2.503732 3.720639 1.399605 22 C 5.972832 4.412456 3.775678 2.454076 2.420639 23 C 6.317489 5.203862 4.268398 1.436123 2.793709 24 C 5.537284 4.937725 3.764167 2.455447 2.420118 25 C 4.154426 3.755276 2.486271 3.722421 1.399143 26 C 3.866666 6.242887 5.754612 10.281923 6.760437 27 C 4.885352 7.247016 6.567747 10.532126 7.383047 28 C 6.141406 8.539981 7.921683 11.870656 8.765020 29 C 6.585699 8.989289 8.557564 12.909180 9.551822 30 C 5.872037 8.206548 7.956221 12.714919 9.086100 31 C 4.524483 6.840039 6.597477 11.468005 7.751224 32 H 6.774312 7.957628 7.052823 8.817741 7.121541 33 H 5.701592 7.617249 7.188096 11.214155 8.035745 34 H 2.487026 4.230353 3.210626 7.090599 3.800889 35 H 2.119609 4.263431 4.327905 9.794813 5.699087 36 H 3.490989 1.079658 2.207286 6.609309 2.937699 37 H 4.822164 2.755154 2.728326 4.586174 2.159834 38 H 6.860847 5.079870 4.649977 2.672744 3.404138 39 H 6.179311 5.874426 4.633321 2.675155 3.403463 40 H 3.774509 4.019703 2.683996 4.596737 2.149220 41 H 4.908751 7.154324 6.300321 9.778801 6.929021 42 H 7.651479 10.057417 9.635887 13.929370 10.624355 43 H 6.513398 8.760471 8.651381 13.601937 9.856089 44 H 3.364961 5.100238 4.956963 9.801724 6.065847 45 H 2.568497 3.917411 3.500296 8.041164 4.420141 46 H 2.772272 4.813595 4.207727 8.592627 5.106696 47 H 2.698931 4.504266 4.415922 9.460094 5.607690 48 H 3.440136 5.718221 5.414472 10.252815 6.540383 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013337 9.053793 9.017376 7.926555 6.721308 27 C 8.694433 9.601433 9.366915 8.164323 7.084952 28 C 10.077661 10.985419 10.729313 9.507196 8.451351 29 C 10.826235 11.833643 11.705046 10.538849 9.401727 30 C 10.295041 11.402328 11.435761 10.363486 9.137737 31 C 8.936949 10.068065 10.160361 9.137820 7.880389 32 H 7.866689 8.298156 8.033197 7.295557 6.810006 33 H 9.035087 9.989332 10.047208 9.157418 8.112810 34 H 5.114264 5.997734 5.838527 4.730263 3.554170 35 H 6.792629 8.061670 8.388934 7.537088 6.164095 36 H 2.942399 4.260642 5.270334 5.276470 4.277082 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148073 1.083981 2.155238 3.405048 3.871688 39 H 3.870662 3.405179 2.154723 1.084022 2.148197 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259327 9.051461 8.684878 7.429740 6.452037 42 H 11.904658 12.901152 12.745065 11.559507 10.443928 43 H 11.017390 12.176830 12.294167 11.268709 10.010351 44 H 7.000575 8.154997 8.480596 7.728957 6.503492 45 H 5.335896 6.428317 6.731709 6.032325 4.856111 46 H 6.466307 7.451895 7.321330 6.158946 4.928238 47 H 6.815232 7.969929 8.110026 7.133850 5.818992 48 H 7.846047 8.947728 8.940580 7.825819 6.543765 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406105 1.385614 0.000000 29 C 2.823778 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593582 5.534377 6.330505 7.105633 7.152871 33 H 3.019770 3.469941 3.845108 3.858300 3.447573 34 H 3.197827 3.606702 4.991609 5.875737 5.636250 35 H 2.754180 4.036331 4.995211 5.050257 4.094286 36 H 7.295972 8.321793 9.609464 10.027797 9.200217 37 H 8.305070 9.126357 10.494371 11.127886 10.472523 38 H 10.023834 10.615966 12.000495 12.818267 12.341283 39 H 8.158843 8.213219 9.504287 10.629242 10.594866 40 H 5.918596 6.168105 7.513234 8.512965 8.339942 41 H 2.144866 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869081 3.379066 2.163223 1.083493 44 H 2.740175 3.975949 4.909014 4.966062 4.040689 45 H 3.460736 4.470271 5.690242 6.117324 5.424883 46 H 3.333224 3.681714 4.778975 5.486083 5.257828 47 H 4.013781 4.746867 5.674733 6.000399 5.437289 48 H 2.671095 3.207132 3.963404 4.282226 3.889825 31 32 33 34 35 31 C 0.000000 32 H 6.445932 0.000000 33 H 2.996486 4.159735 0.000000 34 H 4.437079 4.940140 4.869711 0.000000 35 H 2.818413 7.125876 4.747590 3.513631 0.000000 36 H 7.836494 8.765733 8.550634 5.269028 5.208829 37 H 9.093236 8.317907 9.210060 5.642268 6.802839 38 H 10.992916 9.038511 10.823479 7.017093 8.929197 39 H 9.444466 7.353224 9.433102 5.014686 8.076477 40 H 7.139837 6.469264 7.535012 2.781743 5.624274 41 H 3.366510 5.177419 4.032917 3.162784 4.519471 42 H 3.386875 7.870670 4.620441 6.928486 6.058376 43 H 2.134827 7.948900 3.989409 6.558165 4.566271 44 H 2.807683 5.157415 2.724686 3.622858 2.577269 45 H 4.108361 4.585922 3.808688 2.526591 3.065606 46 H 4.264095 7.361929 6.146340 2.675826 3.060785 47 H 4.441082 8.569712 6.762604 3.924975 2.517529 48 H 3.087274 7.838025 5.632244 3.766534 2.474369 36 37 38 39 40 36 H 0.000000 37 H 2.338926 0.000000 38 H 4.728220 2.460338 0.000000 39 H 6.286960 4.955021 4.298849 0.000000 40 H 4.741858 4.295193 4.955271 2.475048 0.000000 41 H 8.230035 8.803058 10.088269 7.376096 5.490752 42 H 11.091925 12.211038 13.890086 11.609656 9.535640 43 H 9.704484 11.110617 13.083689 11.552930 9.254528 44 H 5.990882 6.998230 8.950597 8.256188 6.085173 45 H 4.823628 5.433664 7.239512 6.611025 4.565619 46 H 5.825024 6.905022 8.480406 6.379165 4.037526 47 H 5.396771 7.009156 8.906361 7.543289 5.144470 48 H 6.716264 8.127398 9.939380 8.087554 5.699669 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457452 5.962408 4.521252 0.000000 45 H 4.539023 7.172126 6.078907 1.773606 0.000000 46 H 3.520165 6.447678 6.092949 4.761685 4.400300 47 H 4.914625 6.921839 6.018963 4.921170 4.846921 48 H 3.562736 5.185072 4.589839 4.430092 4.751003 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329297 0.0729434 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5987160489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5562661066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000003 0.000009 -0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1619 1402. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 71. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 -0.000000212 0.000000113 0.000000074 2 9 0.000000505 0.000000808 0.000000414 3 9 -0.000000105 0.000000905 0.000000146 4 8 0.000000073 0.000000029 0.000000149 5 7 0.000000170 -0.000000836 0.000001060 6 7 0.000000437 0.000000005 -0.000000047 7 7 0.000001390 0.000000022 0.000000786 8 7 -0.000000470 0.000000185 0.000000129 9 7 -0.000000519 -0.000001492 -0.000001134 10 6 0.000000373 -0.000000756 0.000000742 11 6 -0.000000328 0.000000199 0.000000632 12 6 -0.000000034 0.000000506 0.000000777 13 6 0.000000091 0.000000868 0.000000050 14 6 -0.000000164 0.000000617 -0.000000346 15 6 0.000000132 0.000000671 -0.000000347 16 6 0.000000966 -0.000000040 0.000000744 17 6 -0.000000270 -0.000000184 0.000000241 18 6 0.000000400 -0.000000400 -0.000001738 19 6 -0.000000064 -0.000002002 -0.000000913 20 6 0.000000008 -0.000000611 -0.000000548 21 6 0.000000000 -0.000000849 -0.000000151 22 6 -0.000000370 -0.000001218 -0.000000315 23 6 0.000000587 -0.000001509 -0.000000945 24 6 -0.000000380 -0.000000919 -0.000001107 25 6 0.000000018 -0.000000595 -0.000000547 26 6 0.000000553 0.000000125 -0.000000206 27 6 -0.000000518 0.000000706 0.000000274 28 6 -0.000000070 0.000000810 0.000000359 29 6 -0.000000004 0.000001070 0.000000520 30 6 -0.000000029 0.000001339 0.000000844 31 6 -0.000000414 0.000000806 0.000000718 32 1 0.000000414 -0.000000616 0.000000438 33 1 0.000000193 0.000000415 0.000000643 34 1 -0.000000196 -0.000000099 -0.000000320 35 1 -0.000000095 0.000000530 0.000000159 36 1 -0.000000135 -0.000000455 -0.000000119 37 1 -0.000000002 -0.000001028 -0.000000215 38 1 -0.000000126 -0.000001421 -0.000000660 39 1 -0.000000496 -0.000000840 -0.000000947 40 1 -0.000000417 -0.000000508 -0.000000484 41 1 -0.000000308 0.000000507 -0.000000164 42 1 -0.000000073 0.000001277 0.000000361 43 1 0.000000187 0.000001337 0.000000771 44 1 0.000000335 0.000000043 0.000000807 45 1 0.000000406 0.000000190 0.000000075 46 1 -0.000000638 0.000000690 -0.000000448 47 1 -0.000000498 0.000000685 -0.000000197 48 1 -0.000000303 0.000000918 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 RMS 0.000000636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001228 RMS 0.000000236 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 DE= -1.18D-11 DEPred=-1.14D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00001 0.00226 0.00463 0.00585 0.00721 Eigenvalues --- 0.00801 0.00880 0.01132 0.01198 0.01467 Eigenvalues --- 0.01667 0.01694 0.01774 0.01866 0.01928 Eigenvalues --- 0.01966 0.02030 0.02073 0.02096 0.02126 Eigenvalues --- 0.02171 0.02245 0.02316 0.02353 0.02414 Eigenvalues --- 0.02486 0.02576 0.02723 0.02885 0.03119 Eigenvalues --- 0.03186 0.03458 0.03792 0.04543 0.04666 Eigenvalues --- 0.04852 0.04977 0.05244 0.05422 0.05665 Eigenvalues --- 0.05686 0.05800 0.06197 0.06692 0.06895 Eigenvalues --- 0.07653 0.08065 0.08337 0.08989 0.10317 Eigenvalues --- 0.10758 0.12281 0.12633 0.13559 0.13997 Eigenvalues --- 0.14368 0.14562 0.14968 0.15174 0.15320 Eigenvalues --- 0.15398 0.15540 0.15792 0.15834 0.16207 Eigenvalues --- 0.16456 0.16995 0.17621 0.18775 0.19730 Eigenvalues --- 0.19966 0.20479 0.20930 0.21403 0.21565 Eigenvalues --- 0.22043 0.22501 0.22671 0.23016 0.23536 Eigenvalues --- 0.23896 0.23975 0.26194 0.26371 0.26726 Eigenvalues --- 0.27136 0.27678 0.28680 0.29718 0.30297 Eigenvalues --- 0.30638 0.31243 0.32169 0.32578 0.33108 Eigenvalues --- 0.33651 0.33985 0.34443 0.34631 0.34694 Eigenvalues --- 0.34972 0.35087 0.35356 0.35474 0.35586 Eigenvalues --- 0.35606 0.35901 0.36289 0.36439 0.37006 Eigenvalues --- 0.37449 0.37786 0.37922 0.38632 0.39729 Eigenvalues --- 0.40011 0.40819 0.42348 0.42543 0.43667 Eigenvalues --- 0.44580 0.44963 0.46476 0.46998 0.47394 Eigenvalues --- 0.47645 0.48814 0.49122 0.49834 0.51070 Eigenvalues --- 0.52058 0.53029 0.53239 0.55049 0.57804 Eigenvalues --- 0.60491 0.65493 1.25328 Eigenvalue 1 is 8.65D-06 Eigenvector: D15 D16 D14 D76 D75 1 0.27889 0.26129 0.19867 0.19102 0.18328 D18 D71 D19 D33 D34 1 0.18323 0.16627 0.16562 -0.16106 -0.15987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 254 253 252 251 250 RFO step: Lambda=-3.01157677D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.14341 0.15506 0.02440 0.14982 0.52731 Iteration 1 RMS(Cart)= 0.00002176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 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-3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00124 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.407122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988517 7.925137 6.666744 2 9 0 -2.032085 10.800176 2.837385 3 9 0 2.387624 9.510113 -0.021471 4 8 0 1.075910 8.398685 4.442605 5 7 0 1.120341 11.153808 5.092952 6 7 0 2.125797 10.890921 5.957514 7 7 0 2.739756 12.499671 4.489655 8 7 0 -0.505162 7.357811 6.483473 9 7 0 3.779330 4.284823 11.994633 10 6 0 3.068386 11.722533 5.555566 11 6 0 1.508230 12.107756 4.225957 12 6 0 -0.107249 10.392677 5.135212 13 6 0 -0.066058 9.168018 4.179965 14 6 0 -1.360502 8.308937 4.362933 15 6 0 -1.357693 7.090953 3.428094 16 6 0 -1.491120 7.853083 5.792523 17 6 0 -2.205374 7.240684 8.035368 18 6 0 -0.886393 7.012506 7.763407 19 6 0 2.993023 4.750042 11.280904 20 6 0 0.113069 6.438023 8.683201 21 6 0 -0.104051 6.415732 10.065684 22 6 0 0.834614 5.860853 10.920553 23 6 0 2.016615 5.324486 10.398242 24 6 0 2.249170 5.351277 9.019393 25 6 0 1.301637 5.904963 8.172560 26 6 0 0.048612 9.657474 2.738919 27 6 0 1.174543 9.344546 1.979860 28 6 0 1.292217 9.826354 0.686052 29 6 0 0.322370 10.622766 0.099414 30 6 0 -0.806473 10.941942 0.845706 31 6 0 -0.921982 10.458237 2.137363 32 1 0 4.026195 11.775175 6.052857 33 1 0 0.868681 12.478502 3.437740 34 1 0 0.945598 7.984818 5.312580 35 1 0 -2.220459 8.939520 4.125050 36 1 0 -2.753228 7.027883 8.941036 37 1 0 -1.004663 6.851735 10.484424 38 1 0 0.662256 5.848816 11.990676 39 1 0 3.167300 4.937697 8.618031 40 1 0 1.476158 5.923290 7.103271 41 1 0 1.956066 8.733238 2.410507 42 1 0 0.450898 10.982984 -0.913991 43 1 0 -1.596981 11.561127 0.438688 44 1 0 -0.943536 11.046106 4.882735 45 1 0 -0.223650 10.055658 6.165876 46 1 0 -0.469863 6.482163 3.610067 47 1 0 -2.246605 6.478281 3.596303 48 1 0 -1.352111 7.411024 2.383741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883093 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657317 4.243055 4.783706 0.000000 5 N 5.457458 3.892355 5.519516 2.831188 0.000000 6 N 5.954418 5.199175 6.141942 3.099751 1.351858 7 N 7.647168 5.328108 5.423256 4.425910 2.190393 8 N 2.553918 5.241691 7.437399 2.783586 4.357224 9 N 9.351045 12.652176 13.176770 9.014737 10.093878 10 C 7.234708 5.852696 6.038342 4.031948 2.081428 11 C 6.608516 4.021409 5.055861 3.740461 1.346164 12 C 4.090971 3.025071 5.796092 2.419829 1.445020 13 C 4.033557 2.886472 4.877463 1.401765 2.486855 14 C 2.846977 2.997431 5.891881 2.439366 3.844581 15 C 3.720794 3.816029 5.637307 2.943097 5.041745 16 C 1.735411 4.208424 7.182821 2.951203 4.266604 17 C 1.718988 6.302304 9.547701 5.001573 5.918676 18 C 2.540568 6.318602 8.806903 4.098762 5.320591 19 C 8.194542 11.539014 12.278781 7.984376 9.099775 20 C 3.987160 7.602870 9.506979 4.770106 6.011914 21 C 4.706510 8.671157 10.841325 6.078110 6.976859 22 C 6.080501 9.897094 11.638592 6.961510 7.877686 23 C 6.763047 10.175544 11.235103 6.767957 7.932868 24 C 6.292303 9.286381 9.952503 5.622297 7.096518 25 C 4.975340 7.971255 9.017684 4.492457 6.088286 26 C 5.258607 2.375871 3.621111 2.354238 2.988158 27 C 6.427493 3.624454 2.346125 2.639980 3.601070 28 C 7.596577 4.077689 1.341832 4.024515 4.605697 29 C 7.833836 3.615441 2.349018 4.937374 5.084701 30 C 6.909914 2.342864 3.606159 4.790533 4.668683 31 C 5.585916 1.356201 4.063618 3.680688 3.659291 32 H 8.025324 6.927672 6.686769 4.764218 3.122740 33 H 6.785099 3.404651 4.804650 4.206852 2.134918 34 H 4.161079 4.787423 5.732195 0.972175 3.181394 35 H 2.842374 2.270596 6.225242 3.355502 4.123208 36 H 2.456182 7.211434 10.626210 6.064426 6.843649 37 H 4.434248 8.667352 11.355546 6.574604 7.217440 38 H 6.781113 10.749798 12.675711 7.977864 8.713861 39 H 7.115224 9.737460 9.805911 5.812619 7.433456 40 H 4.912359 7.368145 8.028575 3.656080 5.614829 41 H 6.574000 4.512184 2.589265 2.239648 3.708518 42 H 8.868345 4.502383 2.591688 5.980164 6.046545 43 H 7.344758 2.553842 4.505050 5.759924 5.404805 44 H 4.135829 2.329995 6.124307 3.358677 2.077349 45 H 3.526256 3.860517 6.737924 2.721043 2.040443 46 H 4.215337 4.656481 5.524652 2.599152 5.152860 47 H 3.474396 4.393262 6.614860 3.929794 5.952884 48 H 4.613703 3.486332 4.916994 3.333119 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436378 6.398713 0.000000 9 N 9.100633 11.175381 7.627124 0.000000 10 C 1.319702 1.359452 5.716822 9.863395 0.000000 11 C 2.204624 1.319010 5.631350 11.256487 2.085748 12 C 2.431240 3.600223 3.344631 9.973116 3.468411 13 C 3.306404 4.366739 2.962399 9.985071 4.271132 14 C 4.622080 5.864335 2.476477 10.042620 5.717523 15 C 5.742163 6.868059 3.183295 10.375402 6.750396 16 C 4.726286 6.417831 1.301853 8.886861 5.984805 17 C 6.033304 8.042595 2.304955 7.760772 7.351798 18 C 5.232270 7.346794 1.379421 6.863855 6.534462 19 C 8.173185 10.307374 6.484836 1.159361 9.022239 20 C 5.595422 7.824889 2.463133 5.389186 6.814840 21 C 6.471213 8.728897 3.725673 4.831384 7.652951 22 C 7.183349 9.437156 4.870684 3.508400 8.254218 23 C 7.121600 9.322962 5.081258 2.595482 8.092758 24 C 6.330718 8.476954 4.247754 3.511519 7.298090 25 C 5.517740 7.689093 2.868503 4.834465 6.619228 26 C 4.024356 4.287821 4.429086 11.333661 4.617034 27 C 4.372401 4.324786 5.201063 11.518741 4.693308 28 C 5.442102 4.869228 6.552432 12.836600 5.519279 29 C 6.135275 5.351704 7.218098 13.914609 6.206423 30 C 5.893335 5.317953 6.687391 13.771180 6.148710 31 C 4.906091 4.807188 5.354909 12.545085 5.404220 32 H 2.098215 2.150215 6.342848 9.564048 1.080494 33 H 3.232649 2.146601 6.114361 12.199536 3.145693 34 H 3.202226 4.927485 1.966935 8.146769 4.305321 35 H 5.104492 6.116481 3.317560 10.935905 6.145195 36 H 6.901402 8.940253 3.346979 7.715124 8.209283 37 H 6.826985 9.047492 4.063647 5.635278 8.037913 38 H 7.997738 10.237929 5.828311 3.487441 9.038841 39 H 6.603329 8.626108 4.888790 3.493174 7.444627 40 H 5.139276 7.188634 2.523416 5.649301 6.209815 41 H 4.155197 4.372990 4.953634 10.722321 4.479345 42 H 7.073284 6.061237 8.293275 14.918995 7.018073 43 H 6.690717 6.008201 7.443074 14.676143 6.926337 44 H 3.255771 3.979196 4.044509 10.890340 4.123806 45 H 2.502195 4.191025 2.731024 9.126927 3.740114 46 H 5.628953 6.876462 3.004075 9.653232 6.615562 47 H 6.645646 7.868863 3.484529 10.566698 7.719457 48 H 6.080904 6.860946 4.186640 11.334640 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335050 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832531 3.921638 2.558873 1.535388 0.000000 16 C 5.436219 2.965922 2.521943 1.506184 2.487804 17 C 7.210469 4.769496 4.812008 3.916855 4.686999 18 C 6.649011 4.352014 4.261483 3.669977 4.361561 19 C 10.301109 8.900593 8.905045 8.915001 9.277673 20 C 7.345705 5.317524 5.269165 4.933199 5.495963 21 C 8.312701 6.334482 6.497554 6.138751 6.788604 22 C 9.181240 7.409096 7.562015 7.335805 7.902930 23 C 9.185222 7.608998 7.601134 7.532385 7.942879 24 C 8.317213 6.786405 6.583909 6.592428 6.877395 25 C 7.354795 5.599110 5.334692 5.232527 5.566738 26 C 3.216465 2.511381 1.526214 2.538026 3.006607 27 C 3.576539 3.563399 2.531939 3.630148 3.686229 28 C 4.216917 4.698324 3.806015 4.781101 4.692892 29 C 4.543107 5.059325 4.349490 5.134535 5.135798 30 C 4.259469 4.380692 3.848676 4.428380 4.669335 31 C 3.604036 3.107279 2.563102 3.124892 3.632414 32 H 3.128629 4.454069 5.201108 6.624738 7.603786 33 H 1.080631 2.860859 3.519082 4.817729 5.829453 34 H 4.300689 2.633958 1.925156 2.514951 3.107319 35 H 4.893979 2.756401 2.167180 1.092588 2.155763 36 H 8.136160 5.727769 5.871018 4.953767 5.687181 37 H 8.550369 6.477476 6.781766 6.302596 7.069205 38 H 10.009039 8.260520 8.517907 8.265967 8.884869 39 H 8.570448 7.253242 6.931570 7.069096 7.214397 40 H 6.821114 5.133796 4.631675 4.609491 4.785507 41 H 3.857951 3.799345 2.721948 3.871901 3.835828 42 H 5.366762 6.103511 5.432287 6.186892 6.105130 43 H 4.927935 5.063784 4.697642 5.102191 5.382960 44 H 2.751294 1.090912 2.188850 2.817117 4.234471 45 H 3.312673 1.090596 2.180958 2.755734 4.191775 46 H 5.994955 4.213037 2.775187 2.167291 1.091779 47 H 6.796046 4.718853 3.511429 2.173522 1.092623 48 H 5.799535 4.243881 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432190 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736842 6.615144 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716974 3.036163 2.503733 3.720639 1.399606 22 C 5.972831 4.412454 3.775678 2.454075 2.420639 23 C 6.317488 5.203862 4.268399 1.436124 2.793710 24 C 5.537283 4.937725 3.764166 2.455449 2.420118 25 C 4.154425 3.755276 2.486270 3.722422 1.399143 26 C 3.866665 6.242892 5.754612 10.281923 6.760437 27 C 4.885347 7.247017 6.567746 10.532130 7.383047 28 C 6.141401 8.539981 7.921681 11.870660 8.765020 29 C 6.585694 8.989290 8.557562 12.909182 9.551821 30 C 5.872034 8.206551 7.956220 12.714918 9.086098 31 C 4.524482 6.840044 6.597476 11.468003 7.751223 32 H 6.774315 7.957663 7.052837 8.817733 7.121548 33 H 5.701593 7.617266 7.188101 11.214150 8.035745 34 H 2.487025 4.230358 3.210628 7.090601 3.800890 35 H 2.119610 4.263432 4.327904 9.794813 5.699086 36 H 3.490989 1.079658 2.207287 6.609307 2.937698 37 H 4.822166 2.755153 2.728328 4.586173 2.159835 38 H 6.860846 5.079867 4.649978 2.672743 3.404138 39 H 6.179309 5.874425 4.633320 2.675160 3.403462 40 H 3.774507 4.019703 2.683994 4.596739 2.149219 41 H 4.908746 7.154324 6.300319 9.778808 6.929022 42 H 7.651473 10.057416 9.635885 13.929373 10.624354 43 H 6.513397 8.760474 8.651380 13.601936 9.856087 44 H 3.364960 5.100251 4.956961 9.801708 6.065838 45 H 2.568503 3.917437 3.500301 8.041148 4.420134 46 H 2.772273 4.813589 4.207730 8.592646 5.106706 47 H 2.698929 4.504248 4.415917 9.460106 5.607692 48 H 3.440136 5.718213 5.414472 10.252830 6.540388 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386186 0.000000 26 C 8.013344 9.053798 9.017375 7.926547 6.721300 27 C 8.694441 9.601441 9.366917 8.164316 7.084944 28 C 10.077668 10.985427 10.729315 9.507190 8.451344 29 C 10.826241 11.833649 11.705045 10.538842 9.401719 30 C 10.295046 11.402332 11.435759 10.363477 9.137729 31 C 8.936953 10.068068 10.160358 9.137811 7.880381 32 H 7.866723 8.298184 8.033192 7.295520 6.809974 33 H 9.035100 9.989341 10.047203 9.157398 8.112792 34 H 5.114273 5.997742 5.838528 4.730254 3.554160 35 H 6.792629 8.061670 8.388933 7.537086 6.164093 36 H 2.942397 4.260640 5.270333 5.276470 4.277082 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871688 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259337 9.051471 8.684881 7.429734 6.452029 42 H 11.904664 12.901159 12.745065 11.559500 10.443921 43 H 11.017394 12.176833 12.294164 11.268700 10.010342 44 H 7.000575 8.154993 8.480580 7.728932 6.503469 45 H 5.335903 6.428317 6.731693 6.032296 4.856084 46 H 6.466314 7.451905 7.321346 6.158965 4.928257 47 H 6.815228 7.969928 8.110034 7.133866 5.819007 48 H 7.846050 8.947735 8.940591 7.825833 6.543778 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593568 5.534364 6.330492 7.105621 7.152858 33 H 3.019778 3.469963 3.845134 3.858320 3.447579 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754179 4.036326 4.995206 5.050252 4.094283 36 H 7.295978 8.321795 9.609465 10.027799 9.200221 37 H 8.305083 9.126372 10.494385 11.127899 10.472534 38 H 10.023843 10.615979 12.000507 12.818277 12.341290 39 H 8.158828 8.213204 9.504273 10.629228 10.594851 40 H 5.918580 6.168088 7.513218 8.512950 8.339928 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975959 4.909026 4.966074 4.040698 45 H 3.460738 4.470274 5.690246 6.117328 5.424886 46 H 3.333215 3.681696 4.778955 5.486065 5.257816 47 H 4.013776 4.746854 5.674718 6.000385 5.437282 48 H 2.671089 3.207118 3.963387 4.282210 3.889814 31 32 33 34 35 31 C 0.000000 32 H 6.445919 0.000000 33 H 2.996486 4.159736 0.000000 34 H 4.437078 4.940131 4.869717 0.000000 35 H 2.818412 7.125873 4.747586 3.513630 0.000000 36 H 7.836501 8.765781 8.550657 5.269034 5.208830 37 H 9.093246 8.317967 9.210086 5.642284 6.802841 38 H 10.992922 9.038556 10.823496 7.017104 8.929197 39 H 9.444451 7.353157 9.433070 5.014670 8.076473 40 H 7.139822 6.469205 7.534982 2.781720 5.624271 41 H 3.366510 5.177405 4.032941 3.162784 4.519466 42 H 3.386875 7.870660 4.620464 6.928486 6.058369 43 H 2.134827 7.948888 3.989408 6.558163 4.566269 44 H 2.807690 5.157418 2.724684 3.622855 2.577270 45 H 4.108364 4.585923 3.808686 2.526585 3.065613 46 H 4.264087 7.361911 6.146339 2.675827 3.060784 47 H 4.441079 8.569700 6.762603 3.924973 2.517529 48 H 3.087268 7.838010 5.632244 3.766537 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338922 0.000000 38 H 4.728216 2.460336 0.000000 39 H 6.286960 4.955022 4.298851 0.000000 40 H 4.741857 4.295193 4.955271 2.475047 0.000000 41 H 8.230035 8.803074 10.088284 7.376082 5.490733 42 H 11.091925 12.211051 13.890096 11.609642 9.535625 43 H 9.704489 11.110627 13.083694 11.552915 9.254515 44 H 5.990901 6.998243 8.950598 8.256154 6.085141 45 H 4.823660 5.433688 7.239519 6.610986 4.565580 46 H 5.825014 6.905026 8.480414 6.379188 4.037550 47 H 5.396748 7.009144 8.906356 7.543310 5.144492 48 H 6.716252 8.127398 9.939384 8.087571 5.699686 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962422 4.521260 0.000000 45 H 4.539025 7.172131 6.078910 1.773605 0.000000 46 H 3.520144 6.447658 6.092940 4.761683 4.400301 47 H 4.914609 6.921823 6.018959 4.921170 4.846924 48 H 3.562723 5.185053 4.589831 4.430093 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729435 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5989151175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5564651637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000001 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3080 1616. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3669. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3586 3391. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000072 0.000000251 0.000000051 2 9 0.000000128 0.000000841 0.000000639 3 9 -0.000000155 0.000000921 0.000000067 4 8 -0.000000077 0.000000118 -0.000000089 5 7 0.000000272 -0.000000004 0.000000568 6 7 0.000000309 -0.000000317 0.000000387 7 7 0.000000427 -0.000000132 0.000000674 8 7 -0.000000168 -0.000000200 -0.000000211 9 7 -0.000000157 -0.000001884 -0.000001064 10 6 0.000000533 -0.000000341 0.000000524 11 6 0.000000455 0.000000060 0.000000771 12 6 0.000000196 0.000000058 0.000000425 13 6 -0.000000014 0.000000382 0.000000142 14 6 -0.000000122 0.000000447 0.000000073 15 6 -0.000000253 0.000000711 -0.000000231 16 6 0.000000049 0.000000130 0.000000007 17 6 0.000000028 -0.000000202 -0.000000131 18 6 -0.000000028 -0.000000338 -0.000000273 19 6 -0.000000352 -0.000001476 -0.000001137 20 6 -0.000000073 -0.000000673 -0.000000451 21 6 0.000000043 -0.000000939 -0.000000458 22 6 0.000000183 -0.000001249 -0.000000673 23 6 -0.000000170 -0.000001309 -0.000000647 24 6 -0.000000227 -0.000001077 -0.000000624 25 6 -0.000000314 -0.000000676 -0.000000639 26 6 -0.000000142 0.000000665 0.000000227 27 6 -0.000000092 0.000000654 0.000000123 28 6 -0.000000117 0.000000864 0.000000263 29 6 -0.000000065 0.000001180 0.000000458 30 6 0.000000060 0.000001115 0.000000650 31 6 0.000000203 0.000000866 0.000000453 32 1 0.000000444 -0.000000596 0.000000480 33 1 0.000000444 0.000000337 0.000000838 34 1 -0.000000087 -0.000000065 -0.000000118 35 1 -0.000000022 0.000000630 0.000000209 36 1 -0.000000003 -0.000000290 -0.000000145 37 1 0.000000083 -0.000000892 -0.000000285 38 1 0.000000030 -0.000001442 -0.000000645 39 1 -0.000000316 -0.000001078 -0.000000938 40 1 -0.000000259 -0.000000507 -0.000000629 41 1 -0.000000124 0.000000443 -0.000000050 42 1 -0.000000043 0.000001346 0.000000515 43 1 0.000000121 0.000001312 0.000000754 44 1 0.000000300 0.000000303 0.000000594 45 1 0.000000282 -0.000000040 0.000000326 46 1 -0.000000385 0.000000510 -0.000000378 47 1 -0.000000423 0.000000705 -0.000000285 48 1 -0.000000332 0.000000880 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000285 RMS 0.000000058 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 DE= 4.18D-11 DEPred=-4.41D-11 R=-9.49D-01 Trust test=-9.49D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00004 0.00020 0.00141 0.00417 0.00508 Eigenvalues --- 0.00648 0.00853 0.01013 0.01223 0.01335 Eigenvalues --- 0.01500 0.01746 0.01769 0.01803 0.01884 Eigenvalues --- 0.01938 0.01975 0.02043 0.02100 0.02167 Eigenvalues --- 0.02178 0.02217 0.02286 0.02346 0.02401 Eigenvalues --- 0.02549 0.02553 0.02685 0.02877 0.02954 Eigenvalues --- 0.03214 0.03402 0.03627 0.04419 0.04620 Eigenvalues --- 0.04891 0.04976 0.05254 0.05384 0.05477 Eigenvalues --- 0.05657 0.05910 0.06229 0.06575 0.06825 Eigenvalues --- 0.07631 0.08195 0.08361 0.09953 0.10222 Eigenvalues --- 0.10828 0.11826 0.12271 0.13581 0.13971 Eigenvalues --- 0.14285 0.14443 0.14892 0.15070 0.15339 Eigenvalues --- 0.15507 0.15585 0.15777 0.15951 0.16390 Eigenvalues --- 0.16877 0.17154 0.17803 0.18907 0.19764 Eigenvalues --- 0.20095 0.20349 0.21235 0.21490 0.21829 Eigenvalues --- 0.22222 0.22474 0.22792 0.23273 0.23549 Eigenvalues --- 0.23861 0.24293 0.25142 0.26285 0.26846 Eigenvalues --- 0.27196 0.28359 0.29154 0.29577 0.30378 Eigenvalues --- 0.31214 0.31786 0.32213 0.32813 0.33118 Eigenvalues --- 0.33229 0.33965 0.34192 0.34318 0.34703 Eigenvalues --- 0.35005 0.35149 0.35419 0.35504 0.35566 Eigenvalues --- 0.35783 0.35949 0.36324 0.36700 0.36770 Eigenvalues --- 0.37389 0.37706 0.38146 0.38462 0.39329 Eigenvalues --- 0.40386 0.41124 0.41959 0.43946 0.44587 Eigenvalues --- 0.44925 0.45420 0.46010 0.46214 0.47747 Eigenvalues --- 0.48517 0.49078 0.49742 0.51274 0.51405 Eigenvalues --- 0.52296 0.53814 0.55283 0.56611 0.59077 Eigenvalues --- 0.62421 0.68269 1.26108 Eigenvalue 1 is 4.15D-05 Eigenvector: D16 D15 D19 D72 D4 1 0.31254 0.26317 0.21508 0.20845 -0.20172 D14 D71 D18 D89 D62 1 0.19146 0.17405 0.16571 0.15359 -0.13235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 255 254 253 252 251 RFO step: Lambda=-2.39909428D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.72529 0.18718 -0.12777 0.05261 0.16269 Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00001 0.00001 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 -0.00001 -0.00001 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 -0.00001 -0.00001 2.64486 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64400 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 -0.00001 -0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00001 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 -0.00867 D124 -3.13967 0.00000 0.00000 0.00001 0.00001 -3.13966 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.863184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988505 7.925152 6.666749 2 9 0 -2.032068 10.800196 2.837389 3 9 0 2.387607 9.510043 -0.021486 4 8 0 1.075916 8.398690 4.442590 5 7 0 1.120328 11.153818 5.092961 6 7 0 2.125791 10.890927 5.957516 7 7 0 2.739729 12.499701 4.489672 8 7 0 -0.505160 7.357776 6.483466 9 7 0 3.779298 4.284791 11.994662 10 6 0 3.068371 11.722556 5.555580 11 6 0 1.508213 12.107776 4.225976 12 6 0 -0.107259 10.392679 5.135205 13 6 0 -0.066056 9.168018 4.179962 14 6 0 -1.360499 8.308934 4.362938 15 6 0 -1.357704 7.090963 3.428087 16 6 0 -1.491110 7.853075 5.792526 17 6 0 -2.205367 7.240693 8.035373 18 6 0 -0.886388 7.012497 7.763407 19 6 0 2.993023 4.750036 11.280910 20 6 0 0.113078 6.438014 8.683201 21 6 0 -0.104043 6.415719 10.065679 22 6 0 0.834629 5.860856 10.920550 23 6 0 2.016627 5.324492 10.398240 24 6 0 2.249182 5.351280 9.019392 25 6 0 1.301645 5.904963 8.172559 26 6 0 0.048616 9.657476 2.738918 27 6 0 1.174531 9.344519 1.979855 28 6 0 1.292205 9.826307 0.686039 29 6 0 0.322378 10.622744 0.099406 30 6 0 -0.806451 10.941954 0.845708 31 6 0 -0.921968 10.458253 2.137365 32 1 0 4.026176 11.775211 6.052876 33 1 0 0.868655 12.478518 3.437768 34 1 0 0.945610 7.984800 5.312560 35 1 0 -2.220452 8.939523 4.125057 36 1 0 -2.753208 7.027928 8.941057 37 1 0 -1.004667 6.851697 10.484417 38 1 0 0.662267 5.848795 11.990669 39 1 0 3.167319 4.937707 8.618040 40 1 0 1.476164 5.923303 7.103268 41 1 0 1.956046 8.733200 2.410500 42 1 0 0.450917 10.982961 -0.913999 43 1 0 -1.596942 11.561160 0.438690 44 1 0 -0.943545 11.046102 4.882700 45 1 0 -0.223671 10.055694 6.165876 46 1 0 -0.469868 6.482179 3.610040 47 1 0 -2.246611 6.478280 3.596301 48 1 0 -1.352145 7.411055 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883098 0.000000 3 F 8.726221 5.419519 0.000000 4 O 4.657321 4.243049 4.783682 0.000000 5 N 5.457435 3.892333 5.519561 2.831198 0.000000 6 N 5.954398 5.199155 6.141975 3.099755 1.351859 7 N 7.647145 5.328077 5.423337 4.425921 2.190392 8 N 2.553921 5.241716 7.437389 2.783609 4.357253 9 N 9.351045 12.652198 13.176793 9.014779 10.093916 10 C 7.234689 5.852674 6.038404 4.031961 2.081430 11 C 6.608493 4.021384 5.055936 3.740471 1.346162 12 C 4.090953 3.025048 5.796107 2.419837 1.445021 13 C 4.033550 2.886470 4.877459 1.401763 2.486861 14 C 2.846969 2.997448 5.891870 2.439369 3.844581 15 C 3.720795 3.816032 5.637274 2.943106 5.041750 16 C 1.735411 4.208443 7.182807 2.951211 4.266603 17 C 1.718989 6.302312 9.547688 5.001587 5.918665 18 C 2.540570 6.318615 8.806891 4.098780 5.320595 19 C 8.194542 11.539022 12.278777 7.984397 9.099788 20 C 3.987164 7.602881 9.506967 4.770125 6.011921 21 C 4.706511 8.671165 10.841313 6.078126 6.976862 22 C 6.080502 9.897097 11.638576 6.961522 7.877682 23 C 6.763047 10.175545 11.235086 6.767968 7.932867 24 C 6.292306 9.286385 9.952484 5.622311 7.096522 25 C 4.975341 7.971260 9.017665 4.492471 6.088291 26 C 5.258603 2.375868 3.621111 2.354227 2.988164 27 C 6.427476 3.624450 2.346128 2.639958 3.601101 28 C 7.596562 4.077690 1.341834 4.024493 4.605734 29 C 7.833833 3.615447 2.349018 4.937356 5.084718 30 C 6.909918 2.342867 3.606161 4.790517 4.668674 31 C 5.585918 1.356201 4.063622 3.680679 3.659280 32 H 8.025306 6.927650 6.686836 4.764236 3.122742 33 H 6.785067 3.404616 4.804736 4.206854 2.134908 34 H 4.161087 4.787431 5.732169 0.972179 3.181419 35 H 2.842367 2.270613 6.225232 3.355499 4.123197 36 H 2.456187 7.211437 10.626197 6.064437 6.843618 37 H 4.434243 8.667366 11.355541 6.574625 7.217455 38 H 6.781116 10.749807 12.675701 7.977880 8.713867 39 H 7.115232 9.737470 9.805897 5.812637 7.433464 40 H 4.912354 7.368141 8.028546 3.656084 5.614824 41 H 6.573978 4.512180 2.589263 2.239624 3.708560 42 H 8.868346 4.502392 2.591685 5.980144 6.046558 43 H 7.344774 2.553851 4.505049 5.759913 5.404787 44 H 4.135821 2.329946 6.124303 3.358677 2.077350 45 H 3.526242 3.860493 6.737948 2.721085 2.040431 46 H 4.215350 4.656472 5.524591 2.599155 5.152863 47 H 3.474405 4.393283 6.614827 3.929805 5.952892 48 H 4.613688 3.486311 4.916972 3.333130 5.240349 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436404 6.398743 0.000000 9 N 9.100673 11.175434 7.627129 0.000000 10 C 1.319703 1.359456 5.716852 9.863444 0.000000 11 C 2.204621 1.319004 5.631379 11.256527 2.085746 12 C 2.431246 3.600221 3.344663 9.973153 3.468417 13 C 3.306404 4.366745 2.962418 9.985098 4.271139 14 C 4.622076 5.864338 2.476478 10.042631 5.717526 15 C 5.742167 6.868068 3.183295 10.375432 6.750409 16 C 4.726282 6.417831 1.301852 8.886863 5.984805 17 C 6.033293 8.042583 2.304957 7.760769 7.351788 18 C 5.232273 7.346800 1.379420 6.863856 6.534468 19 C 8.173198 10.307395 6.484833 1.159363 9.022257 20 C 5.595427 7.824898 2.463131 5.389185 6.814848 21 C 6.471217 8.728902 3.725670 4.831372 7.652955 22 C 7.183343 9.437153 4.870680 3.508385 8.254213 23 C 7.121596 9.322965 5.081250 2.595487 8.092758 24 C 6.330718 8.476964 4.247746 3.511536 7.298097 25 C 5.517741 7.689103 2.868492 4.834479 6.619236 26 C 4.024355 4.287828 4.429101 11.333690 4.617041 27 C 4.372421 4.324835 5.201060 11.518768 4.693347 28 C 5.442128 4.869290 6.552429 12.836627 5.519326 29 C 6.135282 5.351727 7.218107 13.914635 6.206441 30 C 5.893321 5.317936 6.687408 13.771205 6.148698 31 C 4.906077 4.807170 5.354930 12.545111 5.404208 32 H 2.098217 2.150219 6.342881 9.564107 1.080494 33 H 3.232641 2.146594 6.114380 12.199567 3.145689 34 H 3.202245 4.927508 1.966956 8.146799 4.305345 35 H 5.104480 6.116470 3.317566 10.935914 6.145187 36 H 6.901370 8.940218 3.346980 7.715111 8.209250 37 H 6.827003 9.047509 4.063647 5.635261 8.037931 38 H 7.997745 10.237937 5.828310 3.487406 9.038848 39 H 6.603332 8.626123 4.888787 3.493193 7.444637 40 H 5.139266 7.188636 2.523393 5.649326 6.209814 41 H 4.155229 4.373059 4.953623 10.722348 4.479403 42 H 7.073287 6.061255 8.293283 14.919019 7.018085 43 H 6.690695 6.008163 7.443100 14.676170 6.926309 44 H 3.255784 3.979187 4.044549 10.890389 4.123813 45 H 2.502199 4.191011 2.731091 9.126984 3.740112 46 H 5.628957 6.876470 3.004080 9.653280 6.615574 47 H 6.645652 7.868875 3.484521 10.566713 7.719471 48 H 6.080905 6.860953 4.186641 11.334682 6.941942 11 12 13 14 15 11 C 0.000000 12 C 2.525471 0.000000 13 C 3.335059 1.553699 0.000000 14 C 4.762296 2.551274 1.564317 0.000000 15 C 5.832540 3.921632 2.558872 1.535386 0.000000 16 C 5.436221 2.965924 2.521946 1.506183 2.487807 17 C 7.210456 4.769492 4.812009 3.916851 4.687008 18 C 6.649015 4.352025 4.261489 3.669975 4.361570 19 C 10.301121 8.900611 8.905054 8.915001 9.277693 20 C 7.345710 5.317537 5.269172 4.933198 5.495977 21 C 8.312702 6.334493 6.497558 6.138746 6.788612 22 C 9.181233 7.409103 7.562016 7.335799 7.902942 23 C 9.185220 7.609004 7.601134 7.532379 7.942894 24 C 8.317218 6.786415 6.583912 6.592426 6.877413 25 C 7.354799 5.599118 5.334694 5.232523 5.566754 26 C 3.216479 2.511376 1.526214 2.538034 3.006606 27 C 3.576590 3.563405 2.531932 3.630138 3.686205 28 C 4.216979 4.698335 3.806011 4.781093 4.692862 29 C 4.543139 5.059327 4.349489 5.134540 5.135783 30 C 4.259463 4.380680 3.848673 4.428394 4.669336 31 C 3.604026 3.107264 2.563102 3.124909 3.632419 32 H 3.128627 4.454077 5.201118 6.624744 7.603806 33 H 1.080627 2.860843 3.519083 4.817727 5.829452 34 H 4.300711 2.633984 1.925162 2.514952 3.107320 35 H 4.893971 2.756383 2.167175 1.092588 2.155754 36 H 8.136127 5.727750 5.871014 4.953765 5.687201 37 H 8.550381 6.477497 6.781776 6.302591 7.069206 38 H 10.009042 8.260536 8.517913 8.265963 8.884880 39 H 8.570458 7.253256 6.931578 7.069101 7.214427 40 H 6.821110 5.133792 4.631666 4.609479 4.785519 41 H 3.858015 3.799358 2.721941 3.871885 3.835801 42 H 5.366789 6.103512 5.432285 6.186899 6.105118 43 H 4.927911 5.063768 4.697644 5.102215 5.382972 44 H 2.751282 1.090914 2.188842 2.817107 4.234448 45 H 3.312654 1.090593 2.180978 2.755745 4.191795 46 H 5.994958 4.213031 2.775177 2.167283 1.091777 47 H 6.796059 4.718853 3.511434 2.173527 1.092626 48 H 5.799539 4.243863 2.822649 2.173356 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226350 1.365923 0.000000 19 C 7.736838 6.615145 5.704506 0.000000 20 C 3.596084 2.537550 1.474782 4.229828 0.000000 21 C 4.716968 3.036164 2.503730 3.720632 1.399602 22 C 5.972825 4.412457 3.775676 2.454067 2.420636 23 C 6.317480 5.203864 4.268395 1.436126 2.793705 24 C 5.537276 4.937731 3.764165 2.455455 2.420115 25 C 4.154417 3.755280 2.486267 3.722427 1.399139 26 C 3.866671 6.242894 5.754619 10.281933 6.760443 27 C 4.885336 7.247006 6.567738 10.532132 7.383041 28 C 6.141392 8.539972 7.921675 11.870661 8.765014 29 C 6.585698 8.989291 8.557565 12.909186 9.551822 30 C 5.872047 8.206558 7.956229 12.714924 9.086105 31 C 4.524497 6.840051 6.597487 11.468012 7.751232 32 H 6.774317 7.957655 7.052846 8.817756 7.121560 33 H 5.701587 7.617243 7.188095 11.214154 8.035742 34 H 2.487031 4.230374 3.210645 7.090614 3.800905 35 H 2.119613 4.263428 4.327903 9.794813 5.699086 36 H 3.490990 1.079659 2.207288 6.609302 2.937700 37 H 4.822160 2.755143 2.728322 4.586165 2.159830 38 H 6.860842 5.079870 4.649977 2.672724 3.404135 39 H 6.179309 5.874436 4.633323 2.675160 3.403462 40 H 3.774491 4.019703 2.683985 4.596750 2.149214 41 H 4.908728 7.154310 6.300307 9.778809 6.929011 42 H 7.651479 10.057419 9.635888 13.929374 10.624355 43 H 6.513421 8.760491 8.651398 13.601946 9.856102 44 H 3.364971 5.100263 4.956986 9.801740 6.065866 45 H 2.568525 3.917444 3.500335 8.041188 4.420174 46 H 2.772280 4.813614 4.207753 8.592682 5.106735 47 H 2.698934 4.504257 4.415921 9.460116 5.607700 48 H 3.440131 5.718212 5.414478 10.252859 6.540403 21 22 23 24 25 21 C 0.000000 22 C 1.385562 0.000000 23 C 2.408030 1.399147 0.000000 24 C 2.786650 2.423847 1.398579 0.000000 25 C 2.412620 2.787742 2.408693 1.386188 0.000000 26 C 8.013347 9.053798 9.017374 7.926548 6.721301 27 C 8.694434 9.601431 9.366907 8.164307 7.084934 28 C 10.077662 10.985417 10.729304 9.507178 8.451332 29 C 10.826241 11.833645 11.705039 10.538835 9.401714 30 C 10.295050 11.402331 11.435756 10.363476 9.137729 31 C 8.936959 10.068070 10.160358 9.137814 7.880385 32 H 7.866730 8.298181 8.033196 7.295533 6.809988 33 H 9.035091 9.989326 10.047193 9.157396 8.112789 34 H 5.114287 5.997750 5.838532 4.730257 3.554163 35 H 6.792626 8.061665 8.388927 7.537083 6.164089 36 H 2.942389 4.260637 5.270332 5.276476 4.277087 37 H 1.084685 2.134242 3.386443 3.871058 3.400010 38 H 2.148074 1.083978 2.155230 3.405042 3.871682 39 H 3.870657 3.405172 2.154718 1.084020 2.148203 40 H 3.393436 3.871319 3.392273 2.143898 1.083594 41 H 8.259326 9.051458 8.684869 7.429722 6.452015 42 H 11.904663 12.901153 12.745056 11.559491 10.443914 43 H 11.017406 12.176838 12.294166 11.268705 10.010349 44 H 7.000606 8.155018 8.480602 7.728953 6.503488 45 H 5.335935 6.428343 6.731724 6.032335 4.856123 46 H 6.466338 7.451934 7.321377 6.158998 4.928288 47 H 6.815230 7.969936 8.110042 7.133876 5.819016 48 H 7.846057 8.947748 8.940612 7.825859 6.543800 26 27 28 29 30 26 C 0.000000 27 C 1.393486 0.000000 28 C 2.406102 1.385614 0.000000 29 C 2.823776 2.428191 1.385285 0.000000 30 C 2.442390 2.786105 2.382125 1.390366 0.000000 31 C 1.394683 2.379185 2.721813 2.393478 1.384085 32 H 5.593577 5.534406 6.330542 7.105639 7.152846 33 H 3.019790 3.470017 3.845208 3.858365 3.447577 34 H 3.197824 3.606683 4.991590 5.875725 5.636244 35 H 2.754180 4.036313 4.995197 5.050256 4.094296 36 H 7.295977 8.321783 9.609455 10.027798 9.200226 37 H 8.305092 9.126371 10.494386 11.127907 10.472545 38 H 10.023848 10.615974 12.000504 12.818278 12.341295 39 H 8.158836 8.213202 9.504267 10.629226 10.594856 40 H 5.918572 6.168068 7.513196 8.512934 8.339919 41 H 2.144863 1.081634 2.146936 3.402999 3.867630 42 H 3.906732 3.403307 2.146097 1.083175 2.163151 43 H 3.409240 3.869076 3.379063 2.163222 1.083492 44 H 2.740158 3.975945 4.909016 4.966055 4.040662 45 H 3.460745 4.470292 5.690264 6.117334 5.424875 46 H 3.333196 3.681649 4.778899 5.486026 5.257795 47 H 4.013784 4.746834 5.674692 6.000380 5.437298 48 H 2.671084 3.207101 3.963360 4.282191 3.889804 31 32 33 34 35 31 C 0.000000 32 H 6.445908 0.000000 33 H 2.996473 4.159732 0.000000 34 H 4.437080 4.940159 4.869730 0.000000 35 H 2.818425 7.125867 4.747571 3.513632 0.000000 36 H 7.836504 8.765748 8.550615 5.269047 5.208827 37 H 9.093259 8.317988 9.210087 5.642305 6.802838 38 H 10.992929 9.038566 10.823490 7.017118 8.929195 39 H 9.444460 7.353173 9.433075 5.014675 8.076478 40 H 7.139817 6.469212 7.534972 2.781707 5.624259 41 H 3.366508 5.177468 4.033002 3.162758 4.519449 42 H 3.386880 7.870673 4.620505 6.928472 6.058378 43 H 2.134828 7.948859 3.989384 6.558165 4.566295 44 H 2.807649 5.157426 2.724649 3.622880 2.577244 45 H 4.108353 4.585925 3.808651 2.526652 3.065601 46 H 4.264074 7.361933 6.146332 2.675822 3.060772 47 H 4.441098 8.569719 6.762608 3.924974 2.517535 48 H 3.087259 7.838031 5.632237 3.766541 2.474338 36 37 38 39 40 36 H 0.000000 37 H 2.338891 0.000000 38 H 4.728209 2.460341 0.000000 39 H 6.286971 4.955016 4.298837 0.000000 40 H 4.741862 4.295184 4.955267 2.475063 0.000000 41 H 8.230019 8.803069 10.088276 7.376076 5.490709 42 H 11.091927 12.211059 13.890097 11.609638 9.535609 43 H 9.704504 11.110646 13.083706 11.552925 9.254513 44 H 5.990899 6.998286 8.950635 8.256176 6.085144 45 H 4.823646 5.433724 7.239552 6.611030 4.565610 46 H 5.825052 6.905043 8.480440 6.379231 4.037577 47 H 5.396774 7.009137 8.906359 7.543332 5.144499 48 H 6.716260 8.127396 9.939395 8.087612 5.699707 41 42 43 44 45 41 H 0.000000 42 H 4.287089 0.000000 43 H 4.950668 2.521470 0.000000 44 H 4.457457 5.962401 4.521220 0.000000 45 H 4.539054 7.172135 6.078894 1.773602 0.000000 46 H 3.520093 6.447620 6.092930 4.761662 4.400332 47 H 4.914582 6.921822 6.018990 4.921158 4.846946 48 H 3.562711 5.185040 4.589828 4.430046 4.751010 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773423 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329296 0.0729432 0.0654504 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5980447543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5555948570 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000018 -0.000010 0.000013 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000544 0.000000431 0.000001398 2 9 0.000000019 0.000001755 0.000000313 3 9 -0.000001906 0.000000617 0.000000933 4 8 -0.000000127 -0.000003537 0.000006842 5 7 0.000001573 -0.000001730 -0.000000333 6 7 0.000000323 0.000001435 0.000001097 7 7 0.000006207 -0.000000062 0.000004786 8 7 0.000000909 0.000003017 -0.000000190 9 7 -0.000003101 0.000000883 -0.000004919 10 6 -0.000002086 -0.000000350 -0.000001949 11 6 -0.000003744 -0.000000932 -0.000000345 12 6 0.000000943 0.000003445 -0.000000238 13 6 -0.000000016 0.000000718 0.000002252 14 6 0.000000087 0.000001460 -0.000002009 15 6 -0.000001855 0.000000047 0.000000225 16 6 -0.000001811 -0.000000525 -0.000001795 17 6 0.000003968 0.000000393 0.000000082 18 6 -0.000002894 -0.000002202 0.000000405 19 6 0.000001867 -0.000003827 0.000001764 20 6 -0.000002785 0.000000744 -0.000002459 21 6 -0.000001627 -0.000000410 0.000002802 22 6 -0.000003295 -0.000002692 -0.000000685 23 6 0.000004062 -0.000003204 -0.000001063 24 6 -0.000000714 0.000000287 -0.000000412 25 6 0.000004002 -0.000001781 -0.000001947 26 6 -0.000002684 -0.000000613 0.000001971 27 6 0.000002904 -0.000000180 -0.000002789 28 6 0.000002775 0.000001937 0.000000869 29 6 -0.000001775 0.000002280 0.000001786 30 6 0.000000377 0.000000795 -0.000001066 31 6 0.000000143 0.000000681 -0.000001284 32 1 0.000000541 -0.000001037 0.000000157 33 1 -0.000000610 0.000001751 -0.000001334 34 1 0.000000110 0.000002606 -0.000004297 35 1 -0.000000753 0.000000946 0.000001344 36 1 -0.000000615 -0.000000755 -0.000001018 37 1 0.000000398 -0.000000217 0.000000152 38 1 -0.000000541 -0.000000157 0.000000911 39 1 -0.000000248 -0.000001420 -0.000002309 40 1 0.000000101 -0.000001281 0.000000182 41 1 -0.000000334 0.000000366 0.000000023 42 1 -0.000000711 0.000001300 0.000000459 43 1 -0.000000244 0.000001198 0.000000952 44 1 0.000001871 -0.000000029 0.000001710 45 1 -0.000000974 -0.000003475 0.000001253 46 1 0.000000684 -0.000000712 -0.000001006 47 1 0.000000886 0.000001970 -0.000000178 48 1 0.000000157 0.000000066 -0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006842 RMS 0.000001911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005424 RMS 0.000001146 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 DE= 8.48D-10 DEPred=-9.86D-12 R=-8.59D+01 Trust test=-8.59D+01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00014 0.00029 0.00189 0.00371 0.00417 Eigenvalues --- 0.00534 0.00601 0.00847 0.00963 0.01021 Eigenvalues --- 0.01427 0.01615 0.01767 0.01808 0.01848 Eigenvalues --- 0.01863 0.01964 0.01994 0.02055 0.02103 Eigenvalues --- 0.02136 0.02195 0.02232 0.02340 0.02347 Eigenvalues --- 0.02448 0.02453 0.02597 0.02670 0.02940 Eigenvalues --- 0.03019 0.03264 0.03570 0.04024 0.04351 Eigenvalues --- 0.04601 0.04842 0.04960 0.05241 0.05465 Eigenvalues --- 0.05570 0.05637 0.05713 0.06321 0.07104 Eigenvalues --- 0.07238 0.07795 0.08405 0.08516 0.09141 Eigenvalues --- 0.10713 0.12172 0.12461 0.12891 0.13908 Eigenvalues --- 0.14147 0.14511 0.14629 0.14787 0.15176 Eigenvalues --- 0.15290 0.15442 0.15565 0.15757 0.16102 Eigenvalues --- 0.16329 0.16693 0.17785 0.18039 0.18924 Eigenvalues --- 0.19491 0.20026 0.20675 0.20994 0.21540 Eigenvalues --- 0.21678 0.22316 0.22640 0.22694 0.23274 Eigenvalues --- 0.23388 0.23697 0.24892 0.25517 0.26109 Eigenvalues --- 0.26649 0.27812 0.28206 0.29565 0.29645 Eigenvalues --- 0.30214 0.31623 0.31781 0.32007 0.33112 Eigenvalues --- 0.33600 0.33730 0.34049 0.34476 0.34652 Eigenvalues --- 0.34742 0.35083 0.35211 0.35412 0.35549 Eigenvalues --- 0.35602 0.35826 0.35965 0.36170 0.36593 Eigenvalues --- 0.37168 0.37564 0.37850 0.38347 0.38752 Eigenvalues --- 0.38985 0.40200 0.41729 0.42603 0.43005 Eigenvalues --- 0.44097 0.45302 0.45997 0.46843 0.47104 Eigenvalues --- 0.47742 0.48329 0.48560 0.49063 0.51030 Eigenvalues --- 0.51177 0.51557 0.53062 0.54601 0.57377 Eigenvalues --- 0.58584 0.64673 1.23697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 256 255 254 253 252 RFO step: Lambda=-6.00064807D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.00464 0.68862 0.30476 -0.00192 0.00389 Iteration 1 RMS(Cart)= 0.00003756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 -0.00001 0.00000 -0.00001 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00001 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73070 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49256 0.00000 0.00001 0.00000 0.00001 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 -0.00001 0.00000 0.00000 -0.00001 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00001 0.00000 0.00001 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06092 0.00000 0.00001 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00000 -0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64486 0.00000 0.00001 0.00000 0.00001 2.64487 R34 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64400 0.00000 0.00001 0.00000 0.00001 2.64402 R38 2.04842 0.00000 0.00000 0.00000 0.00001 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00001 0.00000 0.00001 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00001 2.61782 R48 2.62741 0.00000 -0.00001 0.00000 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86724 0.00000 -0.00001 0.00000 -0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 -0.00001 0.00001 0.00000 2.10682 A5 2.26124 0.00000 0.00000 -0.00001 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14993 A12 1.92926 0.00000 -0.00001 0.00000 -0.00001 1.92925 A13 2.14403 0.00000 0.00001 0.00000 0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95485 0.00000 -0.00001 0.00000 0.00000 1.95485 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85570 0.00000 0.00002 0.00000 0.00002 1.85572 A18 1.92852 0.00000 0.00001 0.00000 0.00001 1.92853 A19 1.91805 0.00000 -0.00003 0.00000 -0.00003 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00001 1.89864 A21 1.91667 0.00000 -0.00001 -0.00001 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0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09272 0.00000 0.00001 0.00000 0.00001 2.09273 A62 2.10036 0.00000 -0.00001 0.00000 -0.00001 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00001 2.08349 A65 2.09383 0.00000 -0.00001 0.00000 -0.00001 2.09383 A66 2.09787 0.00000 0.00000 0.00000 0.00001 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08731 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 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-0.02620 0.00000 0.00001 -0.00001 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10458 D107 -3.13264 0.00000 0.00002 0.00000 0.00002 -3.13262 D108 -0.00185 0.00000 0.00001 0.00000 0.00001 -0.00184 D109 3.14067 0.00000 0.00001 0.00000 0.00001 3.14068 D110 0.00095 0.00000 -0.00002 0.00000 -0.00002 0.00094 D111 0.00920 0.00000 0.00001 0.00000 0.00002 0.00922 D112 -3.13052 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14118 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13863 0.00000 0.00002 0.00000 0.00002 3.13865 D117 0.00033 0.00000 0.00001 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 -0.00001 -3.13976 D120 0.00125 0.00000 -0.00001 0.00000 -0.00001 0.00123 D121 3.13234 0.00000 -0.00003 0.00000 -0.00002 3.13231 D122 0.00135 0.00000 -0.00002 0.00000 -0.00001 0.00133 D123 -0.00867 0.00000 -0.00002 0.00000 -0.00002 -0.00869 D124 -3.13966 0.00000 -0.00001 0.00000 -0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.511087D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988511 7.925159 6.666759 2 9 0 -2.032080 10.800159 2.837373 3 9 0 2.387650 9.510103 -0.021449 4 8 0 1.075912 8.398694 4.442633 5 7 0 1.120335 11.153837 5.092936 6 7 0 2.125811 10.890979 5.957482 7 7 0 2.739709 12.499735 4.489603 8 7 0 -0.505164 7.357807 6.483479 9 7 0 3.779315 4.284767 11.994626 10 6 0 3.068375 11.722610 5.555513 11 6 0 1.508189 12.107791 4.225928 12 6 0 -0.107245 10.392688 5.135215 13 6 0 -0.066054 9.168023 4.179976 14 6 0 -1.360501 8.308943 4.362946 15 6 0 -1.357694 7.090960 3.428107 16 6 0 -1.491119 7.853092 5.792536 17 6 0 -2.205369 7.240699 8.035381 18 6 0 -0.886393 7.012504 7.763414 19 6 0 2.993014 4.749996 11.280898 20 6 0 0.113068 6.438009 8.683204 21 6 0 -0.104045 6.415724 10.065688 22 6 0 0.834616 5.860837 10.920554 23 6 0 2.016607 5.324450 10.398238 24 6 0 2.249155 5.351230 9.019387 25 6 0 1.301625 5.904930 8.172558 26 6 0 0.048623 9.657466 2.738927 27 6 0 1.174559 9.344538 1.979875 28 6 0 1.292240 9.826342 0.686067 29 6 0 0.322393 10.622750 0.099421 30 6 0 -0.806454 10.941925 0.845704 31 6 0 -0.921969 10.458221 2.137361 32 1 0 4.026188 11.775281 6.052790 33 1 0 0.868620 12.478516 3.437716 34 1 0 0.945583 7.984818 5.312601 35 1 0 -2.220456 8.939528 4.125061 36 1 0 -2.753225 7.027909 8.941051 37 1 0 -1.004651 6.851734 10.484433 38 1 0 0.662263 5.848802 11.990678 39 1 0 3.167277 4.937635 8.618021 40 1 0 1.476142 5.923251 7.103267 41 1 0 1.956083 8.733237 2.410529 42 1 0 0.450927 10.982965 -0.913986 43 1 0 -1.596961 11.561107 0.438679 44 1 0 -0.943545 11.046104 4.882745 45 1 0 -0.223627 10.055670 6.165881 46 1 0 -0.469861 6.482174 3.610075 47 1 0 -2.246601 6.478282 3.596323 48 1 0 -1.352121 7.411027 2.383754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883091 0.000000 3 F 8.726242 5.419513 0.000000 4 O 4.657307 4.243053 4.783713 0.000000 5 N 5.457463 3.892348 5.519500 2.831198 0.000000 6 N 5.954449 5.199172 6.141905 3.099765 1.351857 7 N 7.647173 5.328076 5.423232 4.425942 2.190393 8 N 2.553917 5.241693 7.437394 2.783577 4.357259 9 N 9.351048 12.652190 13.176757 9.014732 10.093940 10 C 7.234733 5.852678 6.038301 4.031975 2.081427 11 C 6.608508 4.021379 5.055853 3.740485 1.346165 12 C 4.090968 3.025078 5.796089 2.419823 1.445022 13 C 4.033554 2.886470 4.877465 1.401764 2.486860 14 C 2.846974 2.997423 5.891888 2.439367 3.844588 15 C 3.720797 3.816008 5.637312 2.943105 5.041752 16 C 1.735409 4.208423 7.182823 2.951197 4.266620 17 C 1.718989 6.302306 9.547698 5.001560 5.918694 18 C 2.540569 6.318607 8.806898 4.098750 5.320625 19 C 8.194546 11.539027 12.278767 7.984369 9.099834 20 C 3.987162 7.602877 9.506969 4.770094 6.011959 21 C 4.706512 8.671166 10.841313 6.078094 6.976897 22 C 6.080501 9.897103 11.638577 6.961495 7.877729 23 C 6.763049 10.175555 11.235090 6.767948 7.932925 24 C 6.292306 9.286392 9.952493 5.622297 7.096584 25 C 4.975342 7.971264 9.017675 4.492455 6.088347 26 C 5.258606 2.375871 3.621110 2.354239 2.988152 27 C 6.427494 3.624454 2.346125 2.639986 3.601062 28 C 7.596578 4.077688 1.341831 4.024520 4.605680 29 C 7.833838 3.615439 2.349017 4.937378 5.084679 30 C 6.909916 2.342862 3.606158 4.790534 4.668662 31 C 5.585916 1.356202 4.063615 3.680687 3.659277 32 H 8.025360 6.927654 6.686720 4.764250 3.122739 33 H 6.785075 3.404608 4.804659 4.206872 2.134921 34 H 4.161058 4.787418 5.732202 0.972175 3.181427 35 H 2.842373 2.270588 6.225251 3.355502 4.123206 36 H 2.456180 7.211435 10.626207 6.064413 6.843664 37 H 4.434251 8.667364 11.355536 6.574586 7.217472 38 H 6.781115 10.749809 12.675696 7.977847 8.713901 39 H 7.115227 9.737473 9.805902 5.812625 7.433530 40 H 4.912362 7.368155 8.028570 3.656088 5.614897 41 H 6.574002 4.512184 2.589263 2.239658 3.708516 42 H 8.868349 4.502381 2.591687 5.980169 6.046521 43 H 7.344761 2.553841 4.505049 5.759926 5.404782 44 H 4.135806 2.330009 6.124319 3.358673 2.077351 45 H 3.526265 3.860535 6.737913 2.721021 2.040445 46 H 4.215344 4.656457 5.524644 2.599157 5.152867 47 H 3.474401 4.393249 6.614869 3.929798 5.952892 48 H 4.613702 3.486305 4.917012 3.333138 5.240356 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436441 6.398763 0.000000 9 N 9.100727 11.175502 7.627128 0.000000 10 C 1.319702 1.359452 5.716887 9.863524 0.000000 11 C 2.204624 1.319009 5.631383 11.256571 2.085747 12 C 2.431246 3.600224 3.344646 9.973142 3.468415 13 C 3.306415 4.366747 2.962401 9.985079 4.271142 14 C 4.622102 5.864341 2.476473 10.042621 5.717541 15 C 5.742186 6.868066 3.183286 10.375395 6.750416 16 C 4.726325 6.417852 1.301851 8.886864 5.984841 17 C 6.033352 8.042624 2.304954 7.760773 7.351846 18 C 5.232335 7.346846 1.379421 6.863857 6.534532 19 C 8.173278 10.307487 6.484841 1.159360 9.022364 20 C 5.595502 7.824963 2.463134 5.389187 6.814931 21 C 6.471285 8.728966 3.725673 4.831384 7.653036 22 C 7.183425 9.437238 4.870684 3.508402 8.254315 23 C 7.121692 9.323066 5.081261 2.595484 8.092876 24 C 6.330821 8.477069 4.247759 3.511521 7.298220 25 C 5.517838 7.689193 2.868506 4.834468 6.619345 26 C 4.024347 4.287809 4.429083 11.333663 4.617021 27 C 4.372381 4.324777 5.201059 11.518736 4.693287 28 C 5.442068 4.869197 6.552427 12.836592 5.519238 29 C 6.135238 5.351653 7.218095 13.914606 6.206372 30 C 5.893306 5.317899 6.687390 13.771183 6.148664 31 C 4.906075 4.807152 5.354908 12.545090 5.404192 32 H 2.098215 2.150213 6.342927 9.564212 1.080493 33 H 3.232650 2.146600 6.114378 12.199606 3.145693 34 H 3.202278 4.927544 1.966918 8.146771 4.305385 35 H 5.104504 6.116469 3.317559 10.935909 6.145198 36 H 6.901448 8.940279 3.346979 7.715130 8.209330 37 H 6.827048 9.047549 4.063648 5.635275 8.037986 38 H 7.997811 10.238008 5.828312 3.487440 9.038934 39 H 6.603441 8.626239 4.888796 3.493177 7.444771 40 H 5.139380 7.188740 2.523423 5.649303 6.209937 41 H 4.155182 4.373000 4.953632 10.722312 4.479338 42 H 7.073243 6.061179 8.293272 14.918991 7.018014 43 H 6.690687 6.008138 7.443074 14.676150 6.926286 44 H 3.255775 3.979191 4.044510 10.890360 4.123806 45 H 2.502205 4.191029 2.731043 9.126945 3.740122 46 H 5.628979 6.876478 3.004069 9.653227 6.615588 47 H 6.645672 7.868871 3.484513 10.566677 7.719479 48 H 6.080922 6.860949 4.186635 11.334637 6.941943 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335055 1.553699 0.000000 14 C 4.762289 2.551282 1.564317 0.000000 15 C 5.832530 3.921639 2.558873 1.535388 0.000000 16 C 5.436228 2.965927 2.521943 1.506183 2.487805 17 C 7.210481 4.769499 4.812005 3.916852 4.686999 18 C 6.649043 4.352027 4.261483 3.669974 4.361556 19 C 10.301187 8.900618 8.905052 8.915001 9.277667 20 C 7.345754 5.317541 5.269167 4.933196 5.495956 21 C 8.312745 6.334494 6.497553 6.138748 6.788598 22 C 9.181294 7.409110 7.562015 7.335801 7.902923 23 C 9.185294 7.609021 7.601139 7.532383 7.942871 24 C 8.317295 6.786436 6.583919 6.592429 6.877386 25 C 7.354866 5.599137 5.334700 5.232526 5.566728 26 C 3.216458 2.511383 1.526214 2.538027 3.006601 27 C 3.576538 3.563398 2.531941 3.630153 3.686230 28 C 4.216901 4.698321 3.806015 4.781106 4.692893 29 C 4.543074 5.059322 4.349489 5.134538 5.135795 30 C 4.259429 4.380692 3.848674 4.428381 4.669326 31 C 3.604006 3.107282 2.563100 3.124890 3.632400 32 H 3.128627 4.454075 5.201122 6.624763 7.603816 33 H 1.080631 2.860856 3.519081 4.817714 5.829436 34 H 4.300732 2.633961 1.925155 2.514940 3.107312 35 H 4.893961 2.756400 2.167181 1.092588 2.155762 36 H 8.136168 5.727768 5.871014 4.953763 5.687182 37 H 8.550403 6.477486 6.781765 6.302594 7.069202 38 H 10.009090 8.260533 8.517906 8.265963 8.884864 39 H 8.570542 7.253277 6.931584 7.069098 7.214387 40 H 6.821191 5.133830 4.631689 4.609493 4.785496 41 H 3.857966 3.799344 2.721952 3.871910 3.835839 42 H 5.366726 6.103508 5.432287 6.186896 6.105127 43 H 4.927888 5.063784 4.697641 5.102191 5.382949 44 H 2.751288 1.090913 2.188850 2.817107 4.234461 45 H 3.312674 1.090596 2.180955 2.755741 4.191781 46 H 5.994958 4.213035 2.775182 2.167289 1.091778 47 H 6.796044 4.718856 3.511430 2.173523 1.092623 48 H 5.799532 4.243884 2.822661 2.173368 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736845 6.615147 5.704510 0.000000 20 C 3.596087 2.537545 1.474781 4.229834 0.000000 21 C 4.716973 3.036164 2.503733 3.720640 1.399606 22 C 5.972830 4.412454 3.775677 2.454078 2.420639 23 C 6.317489 5.203863 4.268399 1.436126 2.793710 24 C 5.537285 4.937726 3.764168 2.455451 2.420118 25 C 4.154427 3.755277 2.486271 3.722425 1.399143 26 C 3.866664 6.242889 5.754611 10.281924 6.760435 27 C 4.885348 7.247014 6.567741 10.532123 7.383041 28 C 6.141402 8.539978 7.921676 11.870651 8.765012 29 C 6.585696 8.989289 8.557560 12.909178 9.551817 30 C 5.872035 8.206552 7.956221 12.714921 9.086098 31 C 4.524481 6.840044 6.597477 11.468008 7.751224 32 H 6.774361 7.957726 7.052923 8.817890 7.121661 33 H 5.701586 7.617260 7.188116 11.214213 8.035778 34 H 2.487007 4.230336 3.210610 7.090600 3.800877 35 H 2.119610 4.263432 4.327904 9.794817 5.699087 36 H 3.490986 1.079658 2.207290 6.609314 2.937703 37 H 4.822165 2.755154 2.728329 4.586173 2.159836 38 H 6.860845 5.079868 4.649978 2.672745 3.404139 39 H 6.179313 5.874428 4.633322 2.675161 3.403464 40 H 3.774512 4.019705 2.683996 4.596741 2.149220 41 H 4.908750 7.154322 6.300315 9.778798 6.929014 42 H 7.651475 10.057417 9.635883 13.929368 10.624350 43 H 6.513398 8.760477 8.651383 13.601941 9.856090 44 H 3.364949 5.100238 4.956960 9.801726 6.065843 45 H 2.568515 3.917447 3.500318 8.041165 4.420152 46 H 2.772277 4.813594 4.207728 8.592640 5.106701 47 H 2.698927 4.504245 4.415904 9.460086 5.607675 48 H 3.440136 5.718211 5.414468 10.252827 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385561 0.000000 23 C 2.408036 1.399153 0.000000 24 C 2.786654 2.423851 1.398579 0.000000 25 C 2.412626 2.787745 2.408694 1.386187 0.000000 26 C 8.013341 9.053794 9.017374 7.926549 6.721301 27 C 8.694432 9.601430 9.366909 8.164312 7.084940 28 C 10.077659 10.985416 10.729306 9.507183 8.451337 29 C 10.826237 11.833643 11.705041 10.538839 9.401716 30 C 10.295046 11.402331 11.435760 10.363480 9.137730 31 C 8.936955 10.068069 10.160361 9.137815 7.880383 32 H 7.866831 8.298307 8.033340 7.295682 6.810116 33 H 9.035128 9.989379 10.047259 9.157463 8.112845 34 H 5.114256 5.997728 5.838523 4.730259 3.554160 35 H 6.792630 8.061670 8.388935 7.537090 6.164095 36 H 2.942402 4.260644 5.270338 5.276475 4.277086 37 H 1.084685 2.134240 3.386447 3.871062 3.400017 38 H 2.148072 1.083981 2.155240 3.405051 3.871689 39 H 3.870664 3.405182 2.154725 1.084022 2.148198 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259326 9.051458 8.684872 7.429729 6.452024 42 H 11.904660 12.901153 12.745060 11.559497 10.443917 43 H 11.017398 12.176836 12.294168 11.268706 10.010346 44 H 7.000577 8.154998 8.480595 7.728954 6.503486 45 H 5.335916 6.428328 6.731711 6.032321 4.856108 46 H 6.466311 7.451901 7.321339 6.158956 4.928247 47 H 6.815214 7.969912 8.110014 7.133841 5.818983 48 H 7.846046 8.947730 8.940587 7.825828 6.543772 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385288 0.000000 30 C 2.442393 2.786109 2.382126 1.390362 0.000000 31 C 1.394683 2.379185 2.721809 2.393472 1.384085 32 H 5.593555 5.534341 6.330446 7.105564 7.152808 33 H 3.019772 3.469973 3.845133 3.858295 3.447537 34 H 3.197825 3.606706 4.991612 5.875738 5.636248 35 H 2.754182 4.036333 4.995213 5.050257 4.094286 36 H 7.295975 8.321792 9.609462 10.027798 9.200221 37 H 8.305082 9.126365 10.494378 11.127897 10.472538 38 H 10.023840 10.615968 12.000496 12.818272 12.341291 39 H 8.158833 8.213203 9.504268 10.629226 10.594855 40 H 5.918584 6.168088 7.513215 8.512949 8.339930 41 H 2.144866 1.081634 2.146936 3.403002 3.867634 42 H 3.906734 3.403310 2.146102 1.083175 2.163146 43 H 3.409243 3.869081 3.379067 2.163222 1.083493 44 H 2.740195 3.975970 4.909038 4.966087 4.040711 45 H 3.460737 4.470266 5.690238 6.117325 5.424889 46 H 3.333197 3.681684 4.778941 5.486049 5.257796 47 H 4.013774 4.746858 5.674723 6.000389 5.437281 48 H 2.671089 3.207132 3.963398 4.282212 3.889805 31 32 33 34 35 31 C 0.000000 32 H 6.445890 0.000000 33 H 2.996451 4.159735 0.000000 34 H 4.437074 4.940204 4.869747 0.000000 35 H 2.818413 7.125882 4.747554 3.513620 0.000000 36 H 7.836500 8.765844 8.550647 5.269013 5.208827 37 H 9.093251 8.318060 9.210106 5.642264 6.802844 38 H 10.992925 9.038675 10.823532 7.017089 8.929198 39 H 9.444457 7.353335 9.433147 5.014683 8.076478 40 H 7.139827 6.469350 7.535042 2.781733 5.624275 41 H 3.366508 5.177397 4.032964 3.162794 4.519475 42 H 3.386874 7.870593 4.620438 6.928489 6.058376 43 H 2.134828 7.948832 3.989355 6.558162 4.566271 44 H 2.807705 5.157417 2.724675 3.622852 2.577256 45 H 4.108370 4.585933 3.808684 2.526572 3.065623 46 H 4.264064 7.361949 6.146328 2.675821 3.060781 47 H 4.441073 8.569732 6.762585 3.924958 2.517534 48 H 3.087253 7.838032 5.632225 3.766540 2.474363 36 37 38 39 40 36 H 0.000000 37 H 2.338927 0.000000 38 H 4.728221 2.460334 0.000000 39 H 6.286965 4.955023 4.298853 0.000000 40 H 4.741862 4.295195 4.955272 2.475046 0.000000 41 H 8.230033 8.803064 10.088270 7.376080 5.490734 42 H 11.091925 12.211050 13.890091 11.609639 9.535624 43 H 9.704491 11.110635 13.083699 11.552921 9.254519 44 H 5.990883 6.998242 8.950602 8.256182 6.085165 45 H 4.823667 5.433700 7.239530 6.611013 4.565610 46 H 5.825022 6.905026 8.480411 6.379177 4.037538 47 H 5.396747 7.009135 8.906342 7.543283 5.144466 48 H 6.716250 8.127396 9.939380 8.087566 5.699681 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457471 5.962435 4.521272 0.000000 45 H 4.539013 7.172128 6.078917 1.773607 0.000000 46 H 3.520142 6.447643 6.092919 4.761673 4.400301 47 H 4.914619 6.921828 6.018957 4.921162 4.846933 48 H 3.562747 5.185056 4.589817 4.430087 4.751013 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773419 1.772126 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329293 0.0729431 0.0654502 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5975940569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5551440870 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000015 0.000015 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3640. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2326 2121. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3640. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2852 2400. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000246 0.000000603 0.000000806 2 9 0.000000826 0.000000714 0.000000687 3 9 0.000000296 0.000000686 -0.000000009 4 8 0.000000615 -0.000000875 -0.000000824 5 7 -0.000001474 0.000000714 -0.000001951 6 7 0.000000387 -0.000000995 0.000001122 7 7 0.000000659 -0.000000191 0.000000586 8 7 0.000000892 -0.000000742 0.000001209 9 7 0.000001524 -0.000002703 0.000000340 10 6 0.000000517 0.000000248 0.000000699 11 6 0.000000074 -0.000000693 0.000001181 12 6 0.000000283 0.000000481 0.000000178 13 6 -0.000000011 0.000000513 0.000000738 14 6 0.000000023 0.000001357 -0.000001283 15 6 -0.000000546 0.000000476 0.000000386 16 6 -0.000000471 -0.000000082 -0.000001433 17 6 -0.000000340 -0.000000518 -0.000000138 18 6 -0.000000152 0.000000126 -0.000000025 19 6 -0.000003253 -0.000000268 -0.000003240 20 6 -0.000000179 -0.000000920 -0.000000573 21 6 -0.000000632 -0.000000703 -0.000001070 22 6 0.000001612 -0.000002663 0.000000140 23 6 0.000000639 -0.000001341 -0.000000552 24 6 -0.000000373 -0.000000599 -0.000000431 25 6 0.000000135 -0.000000875 -0.000000038 26 6 0.000000251 0.000000556 0.000000918 27 6 0.000000441 0.000000484 0.000000393 28 6 -0.000001254 0.000001791 -0.000000655 29 6 0.000000723 0.000000775 0.000000291 30 6 0.000000344 0.000000926 0.000000117 31 6 -0.000001952 0.000002070 0.000000645 32 1 0.000000748 -0.000000893 0.000000593 33 1 0.000000484 0.000000291 0.000001277 34 1 0.000000216 -0.000000093 -0.000000249 35 1 -0.000000014 0.000000636 0.000000418 36 1 0.000000353 -0.000000514 -0.000000110 37 1 -0.000000158 -0.000000496 -0.000000405 38 1 0.000000065 -0.000001230 -0.000001092 39 1 -0.000000831 -0.000000840 -0.000000718 40 1 -0.000000444 -0.000000427 -0.000000776 41 1 -0.000000157 0.000000189 0.000000267 42 1 0.000000003 0.000001241 0.000000886 43 1 0.000000145 0.000001187 0.000001008 44 1 0.000000717 0.000000325 0.000000945 45 1 0.000000066 0.000000129 0.000000630 46 1 0.000000197 0.000000088 -0.000000380 47 1 -0.000000497 0.000000834 -0.000000176 48 1 -0.000000251 0.000001224 -0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000000891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002390 RMS 0.000000398 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 DE= -6.73D-10 DEPred=-8.51D-10 R= 7.90D-01 Trust test= 7.90D-01 RLast= 2.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00031 0.00249 0.00352 0.00411 0.00550 Eigenvalues --- 0.00795 0.00837 0.01030 0.01112 0.01219 Eigenvalues --- 0.01638 0.01693 0.01788 0.01874 0.01891 Eigenvalues --- 0.02000 0.02020 0.02076 0.02127 0.02147 Eigenvalues --- 0.02222 0.02231 0.02266 0.02334 0.02379 Eigenvalues --- 0.02498 0.02537 0.02660 0.02811 0.02984 Eigenvalues --- 0.03057 0.03385 0.03497 0.04308 0.04651 Eigenvalues --- 0.04947 0.04985 0.05235 0.05269 0.05499 Eigenvalues --- 0.05607 0.05742 0.05983 0.06047 0.06894 Eigenvalues --- 0.07787 0.07904 0.08416 0.08741 0.10525 Eigenvalues --- 0.11391 0.12281 0.12592 0.13781 0.14099 Eigenvalues --- 0.14264 0.14581 0.14699 0.15124 0.15230 Eigenvalues --- 0.15372 0.15569 0.15752 0.15925 0.16167 Eigenvalues --- 0.16262 0.16907 0.17470 0.18009 0.18852 Eigenvalues --- 0.19990 0.20234 0.20794 0.20882 0.21649 Eigenvalues --- 0.22023 0.22490 0.22759 0.23179 0.23368 Eigenvalues --- 0.23637 0.24123 0.25549 0.26032 0.26751 Eigenvalues --- 0.27113 0.27982 0.28552 0.29347 0.30352 Eigenvalues --- 0.30785 0.31925 0.32096 0.32386 0.33334 Eigenvalues --- 0.33500 0.33757 0.34191 0.34517 0.34673 Eigenvalues --- 0.34900 0.35186 0.35295 0.35393 0.35545 Eigenvalues --- 0.35722 0.35825 0.36109 0.36750 0.36972 Eigenvalues --- 0.37204 0.37804 0.38204 0.38874 0.39049 Eigenvalues --- 0.39736 0.40559 0.41890 0.42020 0.43017 Eigenvalues --- 0.43594 0.44726 0.46062 0.47060 0.47395 Eigenvalues --- 0.47727 0.48661 0.48700 0.49026 0.50309 Eigenvalues --- 0.51709 0.52432 0.53038 0.54758 0.57511 Eigenvalues --- 0.60404 0.64050 1.24505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 257 256 255 254 253 RFO step: Lambda=-7.13586732D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.03448 0.00592 0.72465 0.22222 0.01274 Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73070 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61782 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10681 A5 2.26124 0.00000 0.00001 0.00000 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14993 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95485 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00001 0.00000 0.00001 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15701 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11200 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09503 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04461 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14730 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14011 A85 3.14382 0.00000 0.00000 0.00000 0.00000 3.14382 D1 -0.00063 0.00000 -0.00001 0.00000 -0.00001 -0.00064 D2 3.12912 0.00000 0.00000 0.00000 0.00000 3.12912 D3 0.00839 0.00000 0.00001 0.00000 0.00001 0.00840 D4 -3.11025 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21052 0.00000 -0.00002 0.00000 -0.00002 1.21050 D6 -0.90689 0.00000 -0.00003 0.00000 -0.00002 -0.90692 D7 -3.00542 0.00000 -0.00002 0.00000 -0.00002 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00000 -0.00001 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00001 3.13698 D12 -3.07602 0.00000 0.00000 0.00000 0.00001 -3.07602 D13 0.06940 0.00000 0.00001 0.00000 0.00001 0.06941 D14 -1.60700 0.00000 0.00000 0.00000 0.00000 -1.60700 D15 2.53411 0.00000 0.00000 0.00000 0.00000 2.53411 D16 0.48832 0.00000 0.00000 0.00000 0.00000 0.48832 D17 1.45348 0.00000 -0.00001 0.00000 -0.00001 1.45347 D18 -0.68860 0.00000 -0.00001 0.00000 -0.00001 -0.68861 D19 -2.73439 0.00000 0.00000 0.00000 0.00000 -2.73440 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13175 0.00000 0.00001 0.00000 0.00000 3.13176 D22 -0.00182 0.00000 0.00000 0.00000 0.00000 -0.00182 D23 -3.13646 0.00000 -0.00001 0.00000 -0.00001 -3.13646 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13954 0.00000 -0.00001 0.00000 -0.00001 -3.13955 D26 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D27 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13697 D28 0.01421 0.00000 0.00000 0.00000 0.00000 0.01421 D29 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.92562 0.00000 -0.00002 0.00000 -0.00002 0.92560 D31 3.05055 0.00000 -0.00002 0.00000 -0.00002 3.05053 D32 -1.11674 0.00000 -0.00002 0.00000 -0.00002 -1.11677 D33 3.05488 0.00000 -0.00003 0.00000 -0.00002 3.05485 D34 -1.10338 0.00000 -0.00002 0.00000 -0.00002 -1.10340 D35 1.01251 0.00000 -0.00002 0.00000 -0.00002 1.01248 D36 -1.13293 0.00000 -0.00002 0.00000 -0.00002 -1.13295 D37 0.99200 0.00000 -0.00002 0.00000 -0.00002 0.99198 D38 3.10789 0.00000 -0.00002 0.00000 -0.00002 3.10787 D39 -1.02886 0.00000 0.00001 0.00000 0.00002 -1.02884 D40 1.10298 0.00000 0.00001 0.00000 0.00001 1.10300 D41 -3.11763 0.00000 0.00001 0.00000 0.00001 -3.11762 D42 3.13693 0.00000 0.00001 0.00000 0.00001 3.13694 D43 -1.01441 0.00000 0.00001 0.00000 0.00001 -1.01441 D44 1.04816 0.00000 0.00000 0.00000 0.00001 1.04816 D45 1.03322 0.00000 0.00001 0.00000 0.00001 1.03324 D46 -3.11812 0.00000 0.00001 0.00000 0.00001 -3.11811 D47 -1.05555 0.00000 0.00001 0.00000 0.00001 -1.05554 D48 -0.03568 0.00000 0.00000 0.00000 0.00000 -0.03567 D49 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D50 2.03797 0.00000 0.00001 0.00000 0.00001 2.03797 D51 -1.06741 0.00000 0.00000 0.00000 0.00000 -1.06741 D52 -2.13562 0.00000 0.00000 0.00000 0.00001 -2.13561 D53 1.04219 0.00000 0.00000 0.00000 0.00000 1.04219 D54 1.00219 0.00000 0.00001 0.00000 0.00001 1.00219 D55 3.10024 0.00000 0.00001 0.00000 0.00001 3.10024 D56 -1.08983 0.00000 0.00001 0.00000 0.00001 -1.08982 D57 -1.13643 0.00000 0.00001 0.00000 0.00001 -1.13642 D58 0.96162 0.00000 0.00001 0.00000 0.00001 0.96163 D59 3.05474 0.00000 0.00001 0.00000 0.00001 3.05475 D60 3.07975 0.00000 0.00001 0.00000 0.00001 3.07976 D61 -1.10539 0.00000 0.00001 0.00000 0.00001 -1.10537 D62 0.98774 0.00000 0.00001 0.00000 0.00001 0.98775 D63 2.36332 0.00000 0.00000 0.00000 0.00000 2.36331 D64 -0.79129 0.00000 0.00001 0.00000 0.00001 -0.79129 D65 -1.77244 0.00000 0.00000 -0.00001 -0.00001 -1.77244 D66 1.35614 0.00000 0.00001 -0.00001 0.00000 1.35614 D67 0.30345 0.00000 0.00000 -0.00001 0.00000 0.30345 D68 -2.85116 0.00000 0.00001 0.00000 0.00001 -2.85115 D69 -0.01439 0.00000 0.00000 0.00000 -0.00001 -0.01440 D70 3.13977 0.00000 0.00000 0.00000 0.00000 3.13976 D71 3.10202 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82943 0.00000 0.00000 0.00000 0.00000 2.82944 D74 -0.31145 0.00000 0.00001 0.00000 0.00001 -0.31144 D75 -0.32530 0.00000 0.00000 0.00000 0.00000 -0.32530 D76 2.81701 0.00000 0.00000 0.00000 0.00000 2.81701 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 -0.00001 0.00000 0.00000 -0.03278 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10811 0.00000 -0.00001 0.00000 -0.00001 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11394 0.00000 0.00001 0.00000 0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14010 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00864 0.00000 0.00001 0.00000 0.00000 0.00865 D92 -3.12945 0.00000 0.00001 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10662 0.00000 -0.00001 0.00000 -0.00001 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00001 0.00000 0.00001 -0.02620 D106 3.10458 0.00000 0.00001 0.00000 0.00001 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00001 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00922 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.039152D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988513 7.925150 6.666747 2 9 0 -2.032088 10.800170 2.837383 3 9 0 2.387627 9.510119 -0.021469 4 8 0 1.075911 8.398689 4.442607 5 7 0 1.120337 11.153811 5.092953 6 7 0 2.125793 10.890927 5.957516 7 7 0 2.739751 12.499674 4.489655 8 7 0 -0.505162 7.357807 6.483471 9 7 0 3.779327 4.284816 11.994632 10 6 0 3.068382 11.722538 5.555568 11 6 0 1.508227 12.107759 4.225958 12 6 0 -0.107252 10.392679 5.135211 13 6 0 -0.066058 9.168020 4.179965 14 6 0 -1.360500 8.308935 4.362932 15 6 0 -1.357686 7.090950 3.428095 16 6 0 -1.491118 7.853084 5.792522 17 6 0 -2.205370 7.240695 8.035371 18 6 0 -0.886392 7.012508 7.763407 19 6 0 2.993020 4.750036 11.280902 20 6 0 0.113069 6.438021 8.683201 21 6 0 -0.104047 6.415738 10.065684 22 6 0 0.834618 5.860857 10.920553 23 6 0 2.016613 5.324480 10.398240 24 6 0 2.249164 5.351262 9.019391 25 6 0 1.301632 5.904951 8.172558 26 6 0 0.048613 9.657475 2.738919 27 6 0 1.174546 9.344550 1.979861 28 6 0 1.292219 9.826357 0.686053 29 6 0 0.322369 10.622766 0.099414 30 6 0 -0.806475 10.941938 0.845704 31 6 0 -0.921983 10.458235 2.137362 32 1 0 4.026190 11.775182 6.052860 33 1 0 0.868677 12.478504 3.437740 34 1 0 0.945597 7.984819 5.312580 35 1 0 -2.220459 8.939516 4.125047 36 1 0 -2.753223 7.027901 8.941041 37 1 0 -1.004654 6.851748 10.484426 38 1 0 0.662263 5.848826 11.990675 39 1 0 3.167290 4.937674 8.618027 40 1 0 1.476149 5.923273 7.103268 41 1 0 1.956070 8.733245 2.410509 42 1 0 0.450898 10.982982 -0.913992 43 1 0 -1.596985 11.561119 0.438685 44 1 0 -0.943540 11.046107 4.882733 45 1 0 -0.223653 10.055660 6.165875 46 1 0 -0.469855 6.482163 3.610070 47 1 0 -2.246596 6.478275 3.596306 48 1 0 -1.352105 7.411018 2.383742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883085 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657314 4.243055 4.783707 0.000000 5 N 5.457447 3.892357 5.519517 2.831188 0.000000 6 N 5.954407 5.199177 6.141942 3.099751 1.351858 7 N 7.647158 5.328111 5.423253 4.425908 2.190393 8 N 2.553919 5.241691 7.437400 2.783586 4.357228 9 N 9.351045 12.652177 13.176771 9.014737 10.093884 10 C 7.234698 5.852699 6.038342 4.031947 2.081428 11 C 6.608505 4.021412 5.055859 3.740459 1.346163 12 C 4.090961 3.025071 5.796093 2.419829 1.445020 13 C 4.033553 2.886471 4.877464 1.401765 2.486855 14 C 2.846977 2.997429 5.891882 2.439365 3.844581 15 C 3.720800 3.816028 5.637309 2.943095 5.041745 16 C 1.735412 4.208422 7.182822 2.951202 4.266603 17 C 1.718988 6.302299 9.547700 5.001571 5.918668 18 C 2.540569 6.318601 8.806904 4.098761 5.320590 19 C 8.194542 11.539014 12.278782 7.984376 9.099780 20 C 3.987160 7.602870 9.506981 4.770106 6.011916 21 C 4.706511 8.671155 10.841324 6.078107 6.976855 22 C 6.080501 9.897093 11.638591 6.961508 7.877684 23 C 6.763048 10.175546 11.235104 6.767957 7.932874 24 C 6.292304 9.286384 9.952508 5.622302 7.096530 25 C 4.975340 7.971258 9.017689 4.492462 6.088298 26 C 5.258604 2.375871 3.621111 2.354238 2.988159 27 C 6.427492 3.624454 2.346125 2.639981 3.601071 28 C 7.596575 4.077689 1.341832 4.024515 4.605697 29 C 7.833833 3.615441 2.349018 4.937375 5.084702 30 C 6.909909 2.342864 3.606158 4.790533 4.668685 31 C 5.585911 1.356201 4.063618 3.680688 3.659292 32 H 8.025313 6.927674 6.686769 4.764217 3.122740 33 H 6.785089 3.404654 4.804648 4.206851 2.134918 34 H 4.161075 4.787422 5.732197 0.972175 3.181396 35 H 2.842373 2.270594 6.225242 3.355501 4.123210 36 H 2.456182 7.211428 10.626210 6.064423 6.843638 37 H 4.434248 8.667348 11.355542 6.574599 7.217431 38 H 6.781114 10.749796 12.675708 7.977860 8.713855 39 H 7.115224 9.737466 9.805918 5.812626 7.433473 40 H 4.912359 7.368150 8.028583 3.656090 5.614847 41 H 6.574000 4.512184 2.589265 2.239649 3.708517 42 H 8.868342 4.502383 2.591687 5.980165 6.046547 43 H 7.344752 2.553842 4.505050 5.759924 5.404808 44 H 4.135818 2.329996 6.124307 3.358677 2.077349 45 H 3.526244 3.860517 6.737925 2.721043 2.040443 46 H 4.215344 4.656480 5.524654 2.599150 5.152859 47 H 3.474405 4.393262 6.614862 3.929792 5.952884 48 H 4.613707 3.486333 4.916997 3.333118 5.240352 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436382 6.398716 0.000000 9 N 9.100639 11.175388 7.627123 0.000000 10 C 1.319702 1.359452 5.716826 9.863402 0.000000 11 C 2.204623 1.319010 5.631353 11.256492 2.085747 12 C 2.431240 3.600223 3.344635 9.973121 3.468411 13 C 3.306404 4.366738 2.962401 9.985073 4.271131 14 C 4.622080 5.864335 2.476477 10.042619 5.717523 15 C 5.742162 6.868057 3.183290 10.375395 6.750395 16 C 4.726284 6.417829 1.301852 8.886860 5.984803 17 C 6.033295 8.042586 2.304955 7.760771 7.351789 18 C 5.232268 7.346793 1.379421 6.863855 6.534460 19 C 8.173191 10.307380 6.484835 1.159361 9.022246 20 C 5.595425 7.824891 2.463133 5.389185 6.814842 21 C 6.471209 8.728893 3.725673 4.831383 7.652946 22 C 7.183346 9.437154 4.870684 3.508399 8.254215 23 C 7.121606 9.322967 5.081258 2.595482 8.092765 24 C 6.330733 8.476967 4.247754 3.511519 7.298105 25 C 5.517754 7.689105 2.868503 4.834465 6.619242 26 C 4.024357 4.287820 4.429087 11.333662 4.617034 27 C 4.372401 4.324783 5.201064 11.518742 4.693306 28 C 5.442102 4.869226 6.552433 12.836601 5.519278 29 C 6.135276 5.351705 7.218099 13.914610 6.206424 30 C 5.893337 5.317955 6.687391 13.771181 6.148713 31 C 4.906092 4.807188 5.354910 12.545086 5.404221 32 H 2.098215 2.150214 6.342852 9.564056 1.080494 33 H 3.232648 2.146600 6.114364 12.199541 3.145692 34 H 3.202229 4.927486 1.966934 8.146770 4.305323 35 H 5.104493 6.116482 3.317561 10.935905 6.145196 36 H 6.901390 8.940241 3.346979 7.715124 8.209271 37 H 6.826974 9.047481 4.063647 5.635276 8.037901 38 H 7.997732 10.237922 5.828310 3.487438 9.038834 39 H 6.603352 8.626129 4.888790 3.493175 7.444651 40 H 5.139297 7.188652 2.523416 5.649301 6.209836 41 H 4.155196 4.372985 4.953636 10.722322 4.479342 42 H 7.073286 6.061239 8.293275 14.918996 7.018075 43 H 6.690720 6.008205 7.443074 14.676144 6.926340 44 H 3.255771 3.979196 4.044514 10.890345 4.123806 45 H 2.502195 4.191025 2.731030 9.126932 3.740114 46 H 5.628951 6.876459 3.004069 9.653224 6.615559 47 H 6.645645 7.868862 3.484522 10.566687 7.719456 48 H 6.080904 6.860946 4.186636 11.334634 6.941930 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335049 1.553699 0.000000 14 C 4.762291 2.551281 1.564316 0.000000 15 C 5.832531 3.921638 2.558873 1.535388 0.000000 16 C 5.436217 2.965921 2.521942 1.506184 2.487804 17 C 7.210461 4.769489 4.812005 3.916854 4.687001 18 C 6.649009 4.352014 4.261482 3.669977 4.361559 19 C 10.301113 8.900597 8.905046 8.915000 9.277667 20 C 7.345706 5.317526 5.269166 4.933199 5.495959 21 C 8.312697 6.334480 6.497552 6.138750 6.788601 22 C 9.181238 7.409096 7.562014 7.335804 7.902926 23 C 9.185227 7.609002 7.601136 7.532384 7.942873 24 C 8.317225 6.786415 6.583915 6.592429 6.877388 25 C 7.354805 5.599119 5.334697 5.232527 5.566731 26 C 3.216465 2.511381 1.526214 2.538026 3.006608 27 C 3.576537 3.563399 2.531940 3.630149 3.686230 28 C 4.216915 4.698324 3.806015 4.781101 4.692894 29 C 4.543107 5.059325 4.349490 5.134535 5.135799 30 C 4.259471 4.380693 3.848675 4.428379 4.669335 31 C 3.604037 3.107280 2.563102 3.124892 3.632415 32 H 3.128629 4.454069 5.201108 6.624738 7.603785 33 H 1.080631 2.860859 3.519081 4.817729 5.829453 34 H 4.300690 2.633959 1.925156 2.514949 3.107314 35 H 4.893980 2.756403 2.167180 1.092588 2.155763 36 H 8.136149 5.727760 5.871014 4.953767 5.687184 37 H 8.550359 6.477470 6.781762 6.302595 7.069204 38 H 10.009033 8.260517 8.517904 8.265965 8.884866 39 H 8.570465 7.253255 6.931577 7.069096 7.214388 40 H 6.821130 5.133809 4.631683 4.609491 4.785497 41 H 3.857947 3.799345 2.721949 3.871903 3.835830 42 H 5.366764 6.103511 5.432286 6.186891 6.105130 43 H 4.927939 5.063784 4.697642 5.102190 5.382960 44 H 2.751294 1.090912 2.188850 2.817119 4.234472 45 H 3.312673 1.090596 2.180958 2.755735 4.191775 46 H 5.994952 4.213036 2.775187 2.167291 1.091779 47 H 6.796046 4.718854 3.511429 2.173522 1.092624 48 H 5.799536 4.243883 2.822656 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615144 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229830 0.000000 21 C 4.716974 3.036163 2.503733 3.720637 1.399606 22 C 5.972831 4.412455 3.775678 2.454074 2.420639 23 C 6.317488 5.203862 4.268399 1.436123 2.793710 24 C 5.537283 4.937725 3.764166 2.455449 2.420118 25 C 4.154425 3.755276 2.486270 3.722422 1.399143 26 C 3.866664 6.242889 5.754612 10.281924 6.760438 27 C 4.885348 7.247016 6.567746 10.532130 7.383048 28 C 6.141401 8.539980 7.921681 11.870661 8.765021 29 C 6.585694 8.989287 8.557561 12.909183 9.551821 30 C 5.872033 8.206547 7.956219 12.714919 9.086098 31 C 4.524481 6.840041 6.597475 11.468004 7.751223 32 H 6.774313 7.957654 7.052836 8.817740 7.121551 33 H 5.701592 7.617258 7.188099 11.214154 8.035747 34 H 2.487022 4.230355 3.210627 7.090601 3.800890 35 H 2.119610 4.263432 4.327904 9.794813 5.699087 36 H 3.490989 1.079658 2.207287 6.609307 2.937698 37 H 4.822165 2.755153 2.728328 4.586172 2.159835 38 H 6.860846 5.079868 4.649977 2.672741 3.404138 39 H 6.179309 5.874425 4.633319 2.675160 3.403462 40 H 3.774507 4.019702 2.683993 4.596739 2.149219 41 H 4.908748 7.154324 6.300320 9.778808 6.929023 42 H 7.651472 10.057414 9.635884 13.929374 10.624355 43 H 6.513395 8.760470 8.651379 13.601936 9.856087 44 H 3.364960 5.100245 4.956961 9.801713 6.065841 45 H 2.568502 3.917428 3.500300 8.041152 4.420138 46 H 2.772273 4.813592 4.207728 8.592638 5.106701 47 H 2.698928 4.504251 4.415913 9.460096 5.607686 48 H 3.440135 5.718215 5.414470 10.252824 6.540385 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399151 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787744 2.408694 1.386187 0.000000 26 C 8.013342 9.053797 9.017376 7.926551 6.721304 27 C 8.694439 9.601439 9.366918 8.164320 7.084948 28 C 10.077666 10.985425 10.729316 9.507194 8.451348 29 C 10.826239 11.833647 11.705047 10.538846 9.401723 30 C 10.295044 11.402330 11.435760 10.363481 9.137732 31 C 8.936951 10.068067 10.160359 9.137815 7.880384 32 H 7.866718 8.298180 8.033198 7.295537 6.809989 33 H 9.035096 9.989339 10.047207 9.157409 8.112802 34 H 5.114270 5.997740 5.838529 4.730259 3.554165 35 H 6.792630 8.061670 8.388934 7.537088 6.164094 36 H 2.942397 4.260641 5.270333 5.276470 4.277082 37 H 1.084686 2.134243 3.386449 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405179 2.154723 1.084022 2.148196 40 H 3.393442 3.871320 3.392270 2.143892 1.083593 41 H 8.259335 9.051469 8.684883 7.429739 6.452034 42 H 11.904662 12.901157 12.745066 11.559504 10.443924 43 H 11.017392 12.176831 12.294165 11.268704 10.010345 44 H 7.000574 8.154993 8.480586 7.728942 6.503478 45 H 5.335901 6.428317 6.731699 6.032307 4.856095 46 H 6.466311 7.451900 7.321339 6.158956 4.928248 47 H 6.815224 7.969923 8.110025 7.133853 5.818995 48 H 7.846048 8.947731 8.940586 7.825827 6.543772 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593568 5.534362 6.330492 7.105622 7.152861 33 H 3.019778 3.469961 3.845133 3.858320 3.447582 34 H 3.197826 3.606703 4.991609 5.875736 5.636248 35 H 2.754179 4.036326 4.995205 5.050250 4.094281 36 H 7.295975 8.321794 9.609463 10.027796 9.200217 37 H 8.305079 9.126368 10.494381 11.127894 10.472530 38 H 10.023840 10.615975 12.000504 12.818273 12.341287 39 H 8.158834 8.213211 9.504280 10.629234 10.594857 40 H 5.918586 6.168095 7.513225 8.512955 8.339933 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975959 4.909025 4.966074 4.040699 45 H 3.460738 4.470274 5.690246 6.117328 5.424887 46 H 3.333215 3.681697 4.778956 5.486066 5.257816 47 H 4.013777 4.746856 5.674720 6.000387 5.437283 48 H 2.671091 3.207121 3.963390 4.282212 3.889816 31 32 33 34 35 31 C 0.000000 32 H 6.445920 0.000000 33 H 2.996487 4.159735 0.000000 34 H 4.437077 4.940133 4.869717 0.000000 35 H 2.818411 7.125874 4.747588 3.513629 0.000000 36 H 7.836497 8.765769 8.550646 5.269031 5.208829 37 H 9.093242 8.317954 9.210078 5.642279 6.802841 38 H 10.992920 9.038548 10.823490 7.017101 8.929197 39 H 9.444457 7.353183 9.433086 5.014678 8.076475 40 H 7.139828 6.469227 7.534996 2.781730 5.624272 41 H 3.366510 5.177402 4.032938 3.162786 4.519467 42 H 3.386875 7.870662 4.620465 6.928486 6.058368 43 H 2.134826 7.948891 3.989412 6.558163 4.566266 44 H 2.807690 5.157417 2.724683 3.622856 2.577273 45 H 4.108364 4.585923 3.808685 2.526587 3.065614 46 H 4.264087 7.361908 6.146338 2.675821 3.060784 47 H 4.441081 8.569698 6.762604 3.924967 2.517530 48 H 3.087270 7.838010 5.632246 3.766533 2.474366 36 37 38 39 40 36 H 0.000000 37 H 2.338923 0.000000 38 H 4.728217 2.460337 0.000000 39 H 6.286959 4.955021 4.298850 0.000000 40 H 4.741856 4.295193 4.955271 2.475047 0.000000 41 H 8.230035 8.803070 10.088280 7.376089 5.490742 42 H 11.091922 12.211046 13.890093 11.609648 9.535631 43 H 9.704484 11.110623 13.083691 11.552921 9.254519 44 H 5.990892 6.998238 8.950596 8.256167 6.085154 45 H 4.823649 5.433681 7.239516 6.611000 4.565595 46 H 5.825019 6.905024 8.480409 6.379177 4.037538 47 H 5.396753 7.009143 8.906352 7.543295 5.144477 48 H 6.716254 8.127397 9.939381 8.087563 5.699678 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457461 5.962421 4.521260 0.000000 45 H 4.539025 7.172132 6.078911 1.773605 0.000000 46 H 3.520146 6.447659 6.092939 4.761684 4.400300 47 H 4.914612 6.921824 6.018959 4.921172 4.846923 48 H 3.562726 5.185055 4.589832 4.430096 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329299 0.0729434 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990396043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565896500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3636. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3056 2953. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3636. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3425 1985. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 0.000000167 0.000000182 0.000000078 2 9 0.000000214 0.000000881 0.000000559 3 9 -0.000000172 0.000000928 0.000000151 4 8 -0.000000005 0.000000154 -0.000000018 5 7 0.000000368 -0.000000252 0.000000575 6 7 0.000000481 -0.000000411 0.000000491 7 7 0.000000422 0.000000017 0.000000804 8 7 -0.000000130 -0.000000232 -0.000000136 9 7 -0.000000177 -0.000001929 -0.000001056 10 6 0.000000430 -0.000000405 0.000000466 11 6 0.000000355 0.000000377 0.000000527 12 6 0.000000085 0.000000040 0.000000490 13 6 0.000000011 0.000000258 0.000000086 14 6 0.000000014 0.000000494 0.000000097 15 6 -0.000000418 0.000000636 -0.000000183 16 6 -0.000000222 0.000000330 0.000000004 17 6 0.000000029 -0.000000155 -0.000000089 18 6 -0.000000094 -0.000000365 -0.000000316 19 6 0.000000214 -0.000001886 -0.000000690 20 6 -0.000000008 -0.000000612 -0.000000569 21 6 -0.000000007 -0.000000929 -0.000000484 22 6 -0.000000466 -0.000001024 -0.000000504 23 6 -0.000000250 -0.000001135 -0.000001020 24 6 -0.000000256 -0.000001069 -0.000001146 25 6 -0.000000259 -0.000000654 -0.000000562 26 6 0.000000202 0.000000572 0.000000287 27 6 -0.000000117 0.000000641 0.000000227 28 6 -0.000000076 0.000000821 0.000000211 29 6 0.000000029 0.000001124 0.000000338 30 6 0.000000003 0.000001230 0.000000588 31 6 -0.000000194 0.000000815 0.000000601 32 1 0.000000480 -0.000000590 0.000000499 33 1 0.000000414 0.000000305 0.000000779 34 1 -0.000000029 -0.000000082 -0.000000170 35 1 -0.000000046 0.000000604 0.000000257 36 1 -0.000000023 -0.000000343 -0.000000113 37 1 0.000000117 -0.000000897 -0.000000237 38 1 0.000000036 -0.000001424 -0.000000488 39 1 -0.000000247 -0.000001080 -0.000000924 40 1 -0.000000253 -0.000000565 -0.000000563 41 1 -0.000000229 0.000000495 -0.000000070 42 1 -0.000000024 0.000001367 0.000000503 43 1 0.000000111 0.000001353 0.000000743 44 1 0.000000262 0.000000264 0.000000612 45 1 0.000000292 -0.000000044 0.000000282 46 1 -0.000000375 0.000000533 -0.000000388 47 1 -0.000000339 0.000000762 -0.000000314 48 1 -0.000000318 0.000000899 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 RMS 0.000000571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000606 RMS 0.000000115 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 DE= -1.86D-10 DEPred=-1.04D-10 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00001 0.00032 0.00100 0.00234 0.00551 Eigenvalues --- 0.00690 0.00773 0.01003 0.01191 0.01283 Eigenvalues --- 0.01486 0.01647 0.01704 0.01718 0.01865 Eigenvalues --- 0.01886 0.01939 0.02037 0.02056 0.02081 Eigenvalues --- 0.02157 0.02167 0.02255 0.02315 0.02353 Eigenvalues --- 0.02562 0.02608 0.02630 0.02727 0.03011 Eigenvalues --- 0.03200 0.03427 0.03746 0.04388 0.04614 Eigenvalues --- 0.04808 0.04972 0.05130 0.05370 0.05431 Eigenvalues --- 0.05558 0.05649 0.06179 0.06667 0.07015 Eigenvalues --- 0.07861 0.07911 0.08426 0.08981 0.10334 Eigenvalues --- 0.11569 0.11735 0.12612 0.13177 0.13954 Eigenvalues --- 0.14272 0.14372 0.14529 0.15161 0.15241 Eigenvalues --- 0.15559 0.15587 0.15708 0.16058 0.16274 Eigenvalues --- 0.17027 0.17241 0.17672 0.18048 0.19275 Eigenvalues --- 0.19466 0.19782 0.20777 0.21317 0.21675 Eigenvalues --- 0.22048 0.22330 0.22760 0.23385 0.23632 Eigenvalues --- 0.23853 0.24585 0.24987 0.26138 0.26590 Eigenvalues --- 0.26902 0.28508 0.29187 0.29495 0.30623 Eigenvalues --- 0.31009 0.31952 0.32115 0.32511 0.33288 Eigenvalues --- 0.33503 0.33719 0.34140 0.34532 0.34605 Eigenvalues --- 0.34946 0.35223 0.35423 0.35486 0.35571 Eigenvalues --- 0.35917 0.36079 0.36302 0.36559 0.36738 Eigenvalues --- 0.37457 0.38165 0.38561 0.38646 0.39369 Eigenvalues --- 0.40632 0.41028 0.42058 0.43311 0.44079 Eigenvalues --- 0.44875 0.46004 0.46965 0.47358 0.47698 Eigenvalues --- 0.48155 0.48871 0.50235 0.51443 0.51718 Eigenvalues --- 0.53069 0.54218 0.54533 0.56829 0.61161 Eigenvalues --- 0.64223 0.65070 1.25232 Eigenvalue 1 is 8.08D-06 Eigenvector: D65 D63 D67 D66 D64 1 -0.42527 -0.39986 -0.39211 -0.32101 -0.29559 D68 D42 D39 D45 D43 1 -0.28784 0.11860 0.11570 0.10466 0.09905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 258 257 256 255 254 RFO step: Lambda=-9.34327836D-12. DidBck=T Rises=F RFO-DIIS coefs: -0.15941 -0.01728 0.00354 0.87086 0.30230 Iteration 1 RMS(Cart)= 0.00006797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00000 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 -0.00001 -0.00001 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00001 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95612 R22 2.88413 0.00000 0.00000 -0.00001 -0.00001 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 -0.00001 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 -0.00003 -0.00003 2.71385 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 -0.00001 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 -0.00001 -0.00001 2.64292 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 -0.00001 -0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 -0.00001 -0.00001 2.63556 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04400 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 -0.00001 -0.00001 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 -0.00001 -0.00001 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 -0.00001 -0.00001 1.91280 A4 2.10681 0.00000 0.00000 0.00001 0.00001 2.10682 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 -0.00001 -0.00001 1.95884 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00001 0.00001 1.92926 A13 2.14404 0.00000 0.00000 -0.00001 -0.00001 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 -0.00001 -0.00001 1.85571 A18 1.92853 0.00000 0.00000 0.00001 0.00001 1.92855 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 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-3.13968 0.00000 0.00000 -0.00001 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-3.059563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988468 7.925265 6.666769 2 9 0 -2.032088 10.800143 2.837402 3 9 0 2.387619 9.510141 -0.021479 4 8 0 1.075932 8.398702 4.442612 5 7 0 1.120325 11.153849 5.092922 6 7 0 2.125822 10.891000 5.957444 7 7 0 2.739679 12.499770 4.489572 8 7 0 -0.505135 7.357806 6.483479 9 7 0 3.779213 4.284666 11.994644 10 6 0 3.068374 11.722639 5.555466 11 6 0 1.508157 12.107811 4.225919 12 6 0 -0.107238 10.392684 5.135218 13 6 0 -0.066041 9.168023 4.179970 14 6 0 -1.360466 8.308916 4.362934 15 6 0 -1.357600 7.090906 3.428131 16 6 0 -1.491081 7.853106 5.792533 17 6 0 -2.205342 7.240798 8.035394 18 6 0 -0.886375 7.012544 7.763422 19 6 0 2.992940 4.749910 11.280892 20 6 0 0.113067 6.438024 8.683217 21 6 0 -0.104058 6.415723 10.065698 22 6 0 0.834593 5.860801 10.920557 23 6 0 2.016575 5.324406 10.398241 24 6 0 2.249136 5.351217 9.019397 25 6 0 1.301623 5.904942 8.172570 26 6 0 0.048615 9.657460 2.738919 27 6 0 1.174546 9.344543 1.979856 28 6 0 1.292212 9.826362 0.686054 29 6 0 0.322357 10.622770 0.099425 30 6 0 -0.806492 10.941919 0.845712 31 6 0 -0.921988 10.458209 2.137367 32 1 0 4.026197 11.775306 6.052720 33 1 0 0.868557 12.478552 3.437740 34 1 0 0.945614 7.984824 5.312583 35 1 0 -2.220438 8.939465 4.125023 36 1 0 -2.753192 7.028052 8.941076 37 1 0 -1.004664 6.851736 10.484439 38 1 0 0.662227 5.848738 11.990675 39 1 0 3.167244 4.937606 8.618028 40 1 0 1.476143 5.923289 7.103281 41 1 0 1.956080 8.733243 2.410500 42 1 0 0.450879 10.982992 -0.913980 43 1 0 -1.597013 11.561089 0.438699 44 1 0 -0.943553 11.046090 4.882782 45 1 0 -0.223586 10.055660 6.165889 46 1 0 -0.469762 6.482139 3.610135 47 1 0 -2.246504 6.478218 3.596340 48 1 0 -1.352006 7.410953 2.383772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882995 0.000000 3 F 8.726213 5.419512 0.000000 4 O 4.657291 4.243043 4.783715 0.000000 5 N 5.457374 3.892325 5.519503 2.831203 0.000000 6 N 5.954384 5.199148 6.141892 3.099764 1.351855 7 N 7.647087 5.328054 5.423229 4.425948 2.190397 8 N 2.553927 5.241674 7.437409 2.783591 4.357260 9 N 9.351027 12.652184 13.176848 9.014777 10.094014 10 C 7.234665 5.852657 6.038286 4.031976 2.081433 11 C 6.608409 4.021357 5.055861 3.740490 1.346162 12 C 4.090878 3.025067 5.796095 2.419826 1.445017 13 C 4.033509 2.886460 4.877465 1.401762 2.486856 14 C 2.846969 2.997422 5.891872 2.439353 3.844588 15 C 3.720841 3.816064 5.637302 2.943057 5.041742 16 C 1.735414 4.208387 7.182814 2.951189 4.266592 17 C 1.718988 6.302229 9.547692 5.001558 5.918630 18 C 2.540571 6.318564 8.806913 4.098764 5.320604 19 C 8.194526 11.539011 12.278836 7.984402 9.099895 20 C 3.987163 7.602850 9.507009 4.770126 6.011971 21 C 4.706513 8.671143 10.841357 6.078132 6.976923 22 C 6.080503 9.897089 11.638630 6.961534 7.877774 23 C 6.763047 10.175543 11.235151 6.767985 7.932974 24 C 6.292303 9.286374 9.952551 5.622325 7.096616 25 C 4.975341 7.971239 9.017721 4.492479 6.088360 26 C 5.258552 2.375868 3.621110 2.354234 2.988156 27 C 6.427455 3.624453 2.346127 2.639982 3.601071 28 C 7.596535 4.077686 1.341832 4.024515 4.605677 29 C 7.833779 3.615438 2.349014 4.937371 5.084665 30 C 6.909842 2.342864 3.606155 4.790528 4.668655 31 C 5.585841 1.356204 4.063613 3.680680 3.659271 32 H 8.025298 6.927629 6.686688 4.764238 3.122741 33 H 6.784960 3.404586 4.804707 4.206893 2.134913 34 H 4.161053 4.787406 5.732206 0.972176 3.181430 35 H 2.842348 2.270588 6.225218 3.355494 4.123230 36 H 2.456180 7.211346 10.626198 6.064409 6.843583 37 H 4.434247 8.667335 11.355572 6.574623 7.217493 38 H 6.781114 10.749798 12.675752 7.977890 8.713957 39 H 7.115217 9.737456 9.805966 5.812647 7.433568 40 H 4.912351 7.368115 8.028605 3.656090 5.614882 41 H 6.573979 4.512184 2.589270 2.239655 3.708532 42 H 8.868289 4.502380 2.591680 5.980161 6.046505 43 H 7.344673 2.553841 4.505046 5.759918 5.404773 44 H 4.135678 2.330017 6.124347 3.358681 2.077346 45 H 3.526193 3.860539 6.737915 2.721018 2.040434 46 H 4.215388 4.656516 5.524676 2.599116 5.152855 47 H 3.474476 4.393291 6.614852 3.929760 5.952884 48 H 4.613738 3.486389 4.916973 3.333070 5.240343 6 7 8 9 10 6 N 0.000000 7 N 2.262655 0.000000 8 N 4.436452 6.398771 0.000000 9 N 9.100831 11.175628 7.627107 0.000000 10 C 1.319703 1.359449 5.716900 9.863658 0.000000 11 C 2.204613 1.319011 5.631383 11.256659 2.085745 12 C 2.431241 3.600223 3.344639 9.973169 3.468416 13 C 3.306407 4.366744 2.962405 9.985103 4.271137 14 C 4.622101 5.864339 2.476471 10.042603 5.717540 15 C 5.742158 6.868054 3.183250 10.375306 6.750390 16 C 4.726307 6.417828 1.301852 8.886841 5.984824 17 C 6.033310 8.042566 2.304959 7.760751 7.351804 18 C 5.232333 7.346836 1.379422 6.863837 6.534532 19 C 8.173370 10.307594 6.484815 1.159361 9.022480 20 C 5.595535 7.824992 2.463132 5.389167 6.814971 21 C 6.471338 8.729012 3.725679 4.831358 7.653096 22 C 7.183499 9.437310 4.870683 3.508368 8.254400 23 C 7.121768 9.323148 5.081250 2.595468 8.092969 24 C 6.330873 8.477131 4.247740 3.511518 7.298287 25 C 5.517867 7.689228 2.868487 4.834459 6.619384 26 C 4.024340 4.287812 4.429083 11.333698 4.617018 27 C 4.372375 4.324785 5.201064 11.518793 4.693284 28 C 5.442051 4.869191 6.552432 12.836657 5.519221 29 C 6.135212 5.351632 7.218094 13.914656 6.206345 30 C 5.893290 5.317889 6.687383 13.771216 6.148650 31 C 4.906062 4.807145 5.354900 12.545111 5.404181 32 H 2.098214 2.150211 6.342936 9.564369 1.080491 33 H 3.232638 2.146601 6.114376 12.199684 3.145690 34 H 3.202279 4.927549 1.966932 8.146803 4.305388 35 H 5.104531 6.116488 3.317562 10.935899 6.145223 36 H 6.901391 8.940201 3.346981 7.715099 8.209271 37 H 6.827099 9.047586 4.063658 5.635250 8.038042 38 H 7.997899 10.238094 5.828313 3.487397 9.039036 39 H 6.603496 8.626313 4.888767 3.493189 7.444846 40 H 5.139375 7.188747 2.523382 5.649305 6.209943 41 H 4.155182 4.373018 4.953641 10.722381 4.479342 42 H 7.073215 6.061155 8.293270 14.919046 7.017984 43 H 6.690671 6.008127 7.443061 14.676171 6.926272 44 H 3.255767 3.979195 4.044488 10.890361 4.123807 45 H 2.502190 4.191019 2.731035 9.126947 3.740112 46 H 5.628941 6.876467 3.004022 9.653116 6.615555 47 H 6.645652 7.868860 3.484481 10.566571 7.719460 48 H 6.080884 6.860928 4.186599 11.334546 6.941905 11 12 13 14 15 11 C 0.000000 12 C 2.525468 0.000000 13 C 3.335051 1.553702 0.000000 14 C 4.762287 2.551292 1.564313 0.000000 15 C 5.832527 3.921644 2.558868 1.535388 0.000000 16 C 5.436195 2.965895 2.521925 1.506179 2.487803 17 C 7.210409 4.769428 4.811975 3.916842 4.687004 18 C 6.649020 4.351994 4.261475 3.669967 4.361530 19 C 10.301259 8.900635 8.905065 8.914977 9.277571 20 C 7.345765 5.317533 5.269175 4.933191 5.495912 21 C 8.312769 6.334498 6.497569 6.138751 6.788560 22 C 9.181340 7.409126 7.562035 7.335800 7.902867 23 C 9.185349 7.609036 7.601156 7.532372 7.942796 24 C 8.317334 6.786437 6.583928 6.592409 6.877305 25 C 7.354882 5.599126 5.334703 5.232507 5.566658 26 C 3.216466 2.511393 1.526211 2.538012 3.006602 27 C 3.576555 3.563409 2.531939 3.630133 3.686210 28 C 4.216906 4.698324 3.806010 4.781087 4.692890 29 C 4.543064 5.059319 4.349482 5.134523 5.135816 30 C 4.259426 4.380694 3.848669 4.428368 4.669359 31 C 3.604003 3.107285 2.563094 3.124879 3.632432 32 H 3.128624 4.454071 5.201109 6.624755 7.603772 33 H 1.080631 2.860849 3.519088 4.817716 5.829460 34 H 4.300734 2.633959 1.925153 2.514930 3.107257 35 H 4.893978 2.756438 2.167184 1.092587 2.155764 36 H 8.136077 5.727684 5.870978 4.953754 5.687195 37 H 8.550419 6.477487 6.781779 6.302602 7.069176 38 H 10.009147 8.260557 8.517930 8.265966 8.884810 39 H 8.570591 7.253280 6.931588 7.069067 7.214288 40 H 6.821184 5.133795 4.631670 4.609454 4.785410 41 H 3.857991 3.799357 2.721953 3.871890 3.835795 42 H 5.366714 6.103504 5.432278 6.186879 6.105150 43 H 4.927882 5.063783 4.697633 5.102177 5.382989 44 H 2.751291 1.090911 2.188861 2.817123 4.234493 45 H 3.312663 1.090597 2.180962 2.755768 4.191787 46 H 5.994960 4.213035 2.775189 2.167297 1.091778 47 H 6.796041 4.718860 3.511423 2.173519 1.092626 48 H 5.799528 4.243893 2.822646 2.173360 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432184 0.000000 18 C 2.226346 1.365921 0.000000 19 C 7.736819 6.615127 5.704489 0.000000 20 C 3.596082 2.537545 1.474781 4.229813 0.000000 21 C 4.716975 3.036162 2.503736 3.720621 1.399606 22 C 5.972828 4.412455 3.775678 2.454054 2.420635 23 C 6.317478 5.203862 4.268396 1.436108 2.793707 24 C 5.537267 4.937727 3.764161 2.455438 2.420115 25 C 4.154409 3.755279 2.486266 3.722408 1.399143 26 C 3.866641 6.242854 5.754599 10.281945 6.760443 27 C 4.885331 7.246994 6.567743 10.532164 7.383064 28 C 6.141383 8.539955 7.921676 11.870697 8.765035 29 C 6.585672 8.989250 8.557548 12.909210 9.551826 30 C 5.872007 8.206498 7.956198 12.714938 9.086096 31 C 4.524452 6.839989 6.597452 11.468016 7.751217 32 H 6.774342 7.957691 7.052927 8.818027 7.121705 33 H 5.701551 7.617174 7.188084 11.214274 8.035780 34 H 2.487003 4.230343 3.210627 7.090623 3.800908 35 H 2.119605 4.263414 4.327897 9.794802 5.699086 36 H 3.490983 1.079657 2.207287 6.609289 2.937697 37 H 4.822170 2.755143 2.728330 4.586159 2.159834 38 H 6.860845 5.079864 4.649976 2.672721 3.404132 39 H 6.179285 5.874422 4.633309 2.675156 3.403455 40 H 3.774476 4.019701 2.683981 4.596730 2.149215 41 H 4.908738 7.154317 6.300328 9.778848 6.929048 42 H 7.651451 10.057377 9.635871 13.929404 10.624361 43 H 6.513363 8.760409 8.651349 13.601948 9.856077 44 H 3.364904 5.100130 4.956900 9.801718 6.065808 45 H 2.568498 3.917379 3.500280 8.041162 4.420132 46 H 2.772274 4.813597 4.207694 8.592522 5.106642 47 H 2.698934 4.504267 4.415883 9.459977 5.607629 48 H 3.440130 5.718214 5.414441 10.252729 6.540339 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408037 1.399148 0.000000 24 C 2.786653 2.423843 1.398575 0.000000 25 C 2.412627 2.787740 2.408690 1.386185 0.000000 26 C 8.013355 9.053815 9.017396 7.926564 6.721308 27 C 8.694461 9.601466 9.366948 8.164345 7.084963 28 C 10.077686 10.985451 10.729347 9.507220 8.451364 29 C 10.826250 11.833665 11.705069 10.538864 9.401731 30 C 10.295048 11.402343 11.435776 10.363491 9.137731 31 C 8.936954 10.068076 10.160370 9.137819 7.880378 32 H 7.866901 8.298406 8.033446 7.295755 6.810157 33 H 9.035137 9.989410 10.047304 9.157499 8.112860 34 H 5.114294 5.997764 5.838553 4.730278 3.554178 35 H 6.792640 8.061679 8.388933 7.537076 6.164079 36 H 2.942386 4.260636 5.270334 5.276475 4.277090 37 H 1.084686 2.134249 3.386452 3.871062 3.400017 38 H 2.148068 1.083978 2.155233 3.405040 3.871680 39 H 3.870658 3.405171 2.154718 1.084018 2.148189 40 H 3.393441 3.871316 3.392269 2.143895 1.083593 41 H 8.259366 9.051504 8.684920 7.429772 6.452058 42 H 11.904673 12.901176 12.745091 11.559524 10.443934 43 H 11.017388 12.176836 12.294174 11.268707 10.010338 44 H 7.000549 8.154983 8.480585 7.728935 6.503455 45 H 5.335911 6.428332 6.731708 6.032300 4.856078 46 H 6.466254 7.451823 7.321243 6.158856 4.928161 47 H 6.815173 7.969850 8.109931 7.133755 5.818911 48 H 7.846009 8.947674 8.940510 7.825743 6.543699 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406100 1.385612 0.000000 29 C 2.823772 2.428192 1.385287 0.000000 30 C 2.442392 2.786110 2.382125 1.390360 0.000000 31 C 1.394681 2.379185 2.721805 2.393467 1.384084 32 H 5.593542 5.534324 6.330416 7.105526 7.152786 33 H 3.019804 3.470024 3.845175 3.858317 3.447556 34 H 3.197821 3.606703 4.991609 5.875732 5.636242 35 H 2.754161 4.036304 4.995178 5.050224 4.094258 36 H 7.295934 8.321769 9.609434 10.027751 9.200158 37 H 8.305092 9.126389 10.494398 11.127902 10.472532 38 H 10.023865 10.616007 12.000535 12.818296 12.341306 39 H 8.158847 8.213237 9.504309 10.629256 10.594869 40 H 5.918574 6.168096 7.513229 8.512951 8.339918 41 H 2.144868 1.081636 2.146938 3.403003 3.867637 42 H 3.906728 3.403307 2.146099 1.083174 2.163143 43 H 3.409239 3.869081 3.379066 2.163222 1.083492 44 H 2.740226 3.976001 4.909064 4.966109 4.040739 45 H 3.460748 4.470271 5.690238 6.117324 5.424898 46 H 3.333226 3.681700 4.778978 5.486107 5.257857 47 H 4.013766 4.746833 5.674711 6.000398 5.437299 48 H 2.671079 3.207084 3.963375 4.282231 3.889851 31 32 33 34 35 31 C 0.000000 32 H 6.445872 0.000000 33 H 2.996465 4.159732 0.000000 34 H 4.437067 4.940197 4.869760 0.000000 35 H 2.818392 7.125901 4.747566 3.513619 0.000000 36 H 7.836436 8.765794 8.550539 5.269017 5.208809 37 H 9.093244 8.318127 9.210102 5.642302 6.802859 38 H 10.992935 9.038795 10.823571 7.017128 8.929212 39 H 9.444461 7.353417 9.433197 5.014693 8.076453 40 H 7.139806 6.469355 7.535039 2.781724 5.624237 41 H 3.366509 5.177383 4.033022 3.162793 4.519449 42 H 3.386869 7.870551 4.620457 6.928481 6.058341 43 H 2.134825 7.948812 3.989364 6.558153 4.566241 44 H 2.807734 5.157415 2.724672 3.622848 2.577305 45 H 4.108381 4.585918 3.808671 2.526563 3.065688 46 H 4.264116 7.361894 6.146364 2.675758 3.060789 47 H 4.441089 8.569698 6.762600 3.924916 2.517523 48 H 3.087297 7.837974 5.632256 3.766473 2.474364 36 37 38 39 40 36 H 0.000000 37 H 2.338890 0.000000 38 H 4.728205 2.460341 0.000000 39 H 6.286962 4.955019 4.298840 0.000000 40 H 4.741863 4.295189 4.955264 2.475046 0.000000 41 H 8.230027 8.803100 10.088319 7.376122 5.490753 42 H 11.091878 12.211054 13.890117 11.609673 9.535629 43 H 9.704411 11.110616 13.083703 11.552926 9.254498 44 H 5.990757 6.998207 8.950594 8.256167 6.085116 45 H 4.823586 5.433700 7.239544 6.610991 4.565553 46 H 5.825032 6.904982 8.480332 6.379058 4.037440 47 H 5.396781 7.009107 8.906279 7.543176 5.144383 48 H 6.716261 8.127372 9.939327 8.087460 5.699590 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950675 2.521468 0.000000 44 H 4.457501 5.962455 4.521295 0.000000 45 H 4.539017 7.172126 6.078925 1.773603 0.000000 46 H 3.520129 6.447703 6.092983 4.761697 4.400288 47 H 4.914577 6.921839 6.018980 4.921186 4.846944 48 H 3.562668 5.185078 4.589877 4.430137 4.751023 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773419 1.772129 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329330 0.0729426 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6014220940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5589720428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000122 0.000022 -0.000011 Rot= 1.000000 0.000000 -0.000001 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2417 616. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000002522 -0.000001053 -0.000000310 2 9 0.000001211 0.000000133 -0.000000464 3 9 0.000000051 0.000000598 0.000000702 4 8 0.000002063 -0.000000842 0.000002542 5 7 0.000003993 0.000003046 -0.000001107 6 7 0.000002673 -0.000004295 0.000004648 7 7 -0.000001288 -0.000000059 -0.000001417 8 7 -0.000002958 -0.000001146 0.000000799 9 7 -0.000000090 -0.000002645 -0.000001892 10 6 -0.000003670 -0.000001969 0.000000344 11 6 -0.000000715 0.000003843 -0.000001510 12 6 -0.000000289 -0.000002089 0.000001577 13 6 -0.000001183 0.000000217 -0.000001116 14 6 0.000001575 0.000000806 0.000001332 15 6 -0.000003459 0.000000516 0.000000111 16 6 -0.000003511 0.000000048 -0.000000431 17 6 0.000001607 -0.000000319 0.000000167 18 6 -0.000000509 0.000000360 0.000001571 19 6 0.000007390 -0.000004245 0.000006744 20 6 -0.000000187 0.000000619 -0.000001278 21 6 0.000000418 -0.000001881 -0.000001363 22 6 -0.000004751 0.000000074 -0.000000536 23 6 -0.000004908 0.000000921 -0.000004960 24 6 -0.000001369 -0.000001761 -0.000004062 25 6 -0.000001187 0.000000298 -0.000000748 26 6 0.000001995 0.000002472 0.000001599 27 6 0.000001670 -0.000000002 0.000000925 28 6 0.000000562 0.000001205 -0.000001147 29 6 -0.000000067 -0.000000050 -0.000001922 30 6 -0.000000747 0.000001764 0.000001644 31 6 -0.000003325 0.000003029 0.000001911 32 1 0.000002239 -0.000000436 0.000001762 33 1 0.000001099 0.000000100 -0.000000082 34 1 0.000001006 0.000000445 -0.000001724 35 1 -0.000000386 0.000001262 -0.000000250 36 1 -0.000000392 -0.000000726 0.000000312 37 1 0.000001037 -0.000001064 0.000000318 38 1 0.000000091 -0.000001022 0.000001296 39 1 0.000002392 -0.000001472 -0.000001486 40 1 0.000000188 -0.000001229 -0.000000264 41 1 -0.000001129 0.000001111 -0.000000399 42 1 0.000000217 0.000001512 0.000000360 43 1 0.000000209 0.000001798 0.000000613 44 1 -0.000000203 0.000000306 -0.000000553 45 1 -0.000000444 -0.000000723 -0.000000641 46 1 0.000000206 0.000000676 0.000000074 47 1 0.000000692 0.000001311 -0.000000766 48 1 -0.000000337 0.000000557 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007390 RMS 0.000001906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010828 RMS 0.000001255 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 DE= 7.19D-10 DEPred=-3.06D-11 R=-2.35D+01 Trust test=-2.35D+01 RLast= 2.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00011 0.00084 0.00290 0.00376 0.00434 Eigenvalues --- 0.00512 0.00627 0.00804 0.00850 0.01126 Eigenvalues --- 0.01333 0.01599 0.01649 0.01795 0.01821 Eigenvalues --- 0.01867 0.01927 0.02040 0.02061 0.02082 Eigenvalues --- 0.02137 0.02205 0.02246 0.02325 0.02376 Eigenvalues --- 0.02424 0.02434 0.02591 0.02678 0.02918 Eigenvalues --- 0.03084 0.03304 0.03543 0.04354 0.04523 Eigenvalues --- 0.04742 0.04879 0.05144 0.05284 0.05367 Eigenvalues --- 0.05456 0.05523 0.05823 0.06004 0.06567 Eigenvalues --- 0.07649 0.07830 0.08044 0.08630 0.09598 Eigenvalues --- 0.11097 0.11975 0.13073 0.13458 0.13547 Eigenvalues --- 0.14193 0.14410 0.14587 0.14998 0.15182 Eigenvalues --- 0.15262 0.15449 0.15667 0.15760 0.16121 Eigenvalues --- 0.16345 0.17456 0.17733 0.18273 0.19083 Eigenvalues --- 0.19403 0.19962 0.20656 0.20841 0.21299 Eigenvalues --- 0.21935 0.22153 0.22471 0.22883 0.23327 Eigenvalues --- 0.23594 0.24181 0.24587 0.25972 0.26213 Eigenvalues --- 0.27429 0.28384 0.28538 0.29796 0.30168 Eigenvalues --- 0.30496 0.31193 0.32036 0.32327 0.33254 Eigenvalues --- 0.33353 0.33656 0.34072 0.34523 0.34678 Eigenvalues --- 0.34864 0.34960 0.35158 0.35509 0.35557 Eigenvalues --- 0.35686 0.35815 0.36206 0.36539 0.36963 Eigenvalues --- 0.37405 0.37949 0.38093 0.38647 0.39185 Eigenvalues --- 0.40186 0.40780 0.42306 0.42372 0.42462 Eigenvalues --- 0.44372 0.44857 0.46026 0.47139 0.47207 Eigenvalues --- 0.47758 0.48348 0.48672 0.49208 0.49899 Eigenvalues --- 0.50853 0.52172 0.52714 0.55441 0.57367 Eigenvalues --- 0.59787 0.63779 1.19415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 259 258 257 256 255 RFO step: Lambda=-6.99312064D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02598 0.02932 0.12381 0.01533 0.80555 Iteration 1 RMS(Cart)= 0.00006278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 -0.00001 0.00000 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00001 0.00000 0.00001 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00001 0.00000 0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04183 0.00000 0.00001 0.00000 0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 -0.00001 0.00000 -0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00001 0.00000 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00001 0.00000 0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71385 0.00001 0.00003 0.00000 0.00003 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00001 0.00000 0.00001 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64292 0.00000 0.00001 0.00000 0.00001 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00001 0.00000 0.00001 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63556 0.00000 0.00001 0.00000 0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04400 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00001 0.00000 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00001 0.00000 0.00001 1.56224 A2 1.86723 0.00000 0.00000 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3.13871 0.00000 -0.00002 0.00000 -0.00002 3.13869 D87 -3.11394 0.00000 0.00001 0.00001 0.00002 -3.11392 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14012 0.00000 -0.00001 0.00000 -0.00001 3.14011 D90 0.00202 0.00000 -0.00001 0.00000 -0.00001 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00001 0.00865 D92 -3.12945 0.00000 0.00001 0.00000 0.00001 -3.12944 D93 3.13952 0.00000 0.00002 0.00000 0.00002 3.13954 D94 0.00019 0.00000 -0.00001 0.00000 -0.00001 0.00019 D95 -0.00557 0.00000 0.00001 0.00000 0.00001 -0.00556 D96 3.13829 0.00000 -0.00001 0.00000 -0.00001 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13917 0.00000 0.00002 0.00000 0.00002 3.13919 D100 0.00279 0.00000 0.00002 0.00000 0.00002 0.00281 D101 -3.10660 0.00000 -0.00002 0.00000 -0.00002 -3.10663 D102 0.02494 0.00000 -0.00001 0.00000 -0.00001 0.02493 D103 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02620 0.00000 0.00000 0.00000 0.00001 -0.02619 D106 3.10457 0.00000 0.00002 0.00000 0.00002 3.10459 D107 -3.13261 0.00000 -0.00001 0.00000 -0.00001 -3.13262 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14067 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D111 0.00922 0.00000 -0.00001 0.00000 -0.00001 0.00921 D112 -3.13052 0.00000 -0.00001 0.00000 -0.00001 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D114 -0.00108 0.00000 -0.00001 0.00000 -0.00001 -0.00108 D115 -0.00147 0.00000 0.00001 0.00000 0.00001 -0.00146 D116 3.13866 0.00000 -0.00001 0.00000 0.00000 3.13865 D117 0.00036 0.00000 -0.00002 0.00000 -0.00002 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13975 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13229 0.00000 0.00002 0.00000 0.00002 3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D123 -0.00871 0.00000 0.00002 0.00000 0.00002 -0.00870 D124 -3.13968 0.00000 0.00001 0.00000 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-8.487266D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988501 7.925172 6.666754 2 9 0 -2.032095 10.800155 2.837380 3 9 0 2.387636 9.510145 -0.021465 4 8 0 1.075915 8.398691 4.442604 5 7 0 1.120329 11.153816 5.092951 6 7 0 2.125783 10.890938 5.957519 7 7 0 2.739741 12.499685 4.489655 8 7 0 -0.505160 7.357794 6.483468 9 7 0 3.779314 4.284790 11.994633 10 6 0 3.068370 11.722552 5.555571 11 6 0 1.508219 12.107763 4.225953 12 6 0 -0.107257 10.392677 5.135209 13 6 0 -0.066057 9.168017 4.179963 14 6 0 -1.360496 8.308928 4.362929 15 6 0 -1.357675 7.090940 3.428094 16 6 0 -1.491113 7.853081 5.792521 17 6 0 -2.205360 7.240714 8.035377 18 6 0 -0.886387 7.012509 7.763407 19 6 0 2.993012 4.750018 11.280903 20 6 0 0.113071 6.438018 8.683202 21 6 0 -0.104035 6.415758 10.065687 22 6 0 0.834627 5.860875 10.920557 23 6 0 2.016609 5.324470 10.398242 24 6 0 2.249150 5.351228 9.019391 25 6 0 1.301621 5.904921 8.172558 26 6 0 0.048614 9.657475 2.738918 27 6 0 1.174550 9.344560 1.979861 28 6 0 1.292223 9.826372 0.686055 29 6 0 0.322368 10.622773 0.099415 30 6 0 -0.806480 10.941935 0.845703 31 6 0 -0.921988 10.458227 2.137359 32 1 0 4.026176 11.775200 6.052866 33 1 0 0.868671 12.478501 3.437730 34 1 0 0.945605 7.984818 5.312577 35 1 0 -2.220456 8.939505 4.125043 36 1 0 -2.753208 7.027933 8.941053 37 1 0 -1.004630 6.851795 10.484428 38 1 0 0.662281 5.848864 11.990681 39 1 0 3.167265 4.937618 8.618026 40 1 0 1.476130 5.923225 7.103266 41 1 0 1.956078 8.733260 2.410509 42 1 0 0.450895 10.982994 -0.913990 43 1 0 -1.596994 11.561111 0.438683 44 1 0 -0.943546 11.046100 4.882728 45 1 0 -0.223659 10.055659 6.165873 46 1 0 -0.469844 6.482153 3.610075 47 1 0 -2.246586 6.478265 3.596299 48 1 0 -1.352087 7.411008 2.383740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883067 0.000000 3 F 8.726240 5.419515 0.000000 4 O 4.657310 4.243054 4.783707 0.000000 5 N 5.457425 3.892358 5.519508 2.831191 0.000000 6 N 5.954384 5.199178 6.141938 3.099756 1.351858 7 N 7.647135 5.328117 5.423240 4.425910 2.190393 8 N 2.553918 5.241692 7.437407 2.783593 4.357240 9 N 9.351043 12.652184 13.176787 9.014748 10.093907 10 C 7.234674 5.852702 6.038333 4.031950 2.081428 11 C 6.608484 4.021417 5.055844 3.740460 1.346164 12 C 4.090939 3.025071 5.796088 2.419830 1.445021 13 C 4.033543 2.886470 4.877464 1.401764 2.486856 14 C 2.846977 2.997425 5.891887 2.439365 3.844582 15 C 3.720813 3.816027 5.637319 2.943094 5.041747 16 C 1.735411 4.208416 7.182826 2.951203 4.266601 17 C 1.718989 6.302287 9.547703 5.001569 5.918652 18 C 2.540568 6.318596 8.806909 4.098763 5.320589 19 C 8.194540 11.539018 12.278795 7.984385 9.099798 20 C 3.987160 7.602869 9.506988 4.770112 6.011924 21 C 4.706509 8.671146 10.841323 6.078106 6.976845 22 C 6.080499 9.897087 11.638593 6.961508 7.877680 23 C 6.763045 10.175548 11.235116 6.767966 7.932888 24 C 6.292303 9.286395 9.952529 5.622320 7.096563 25 C 4.975340 7.971267 9.017709 4.492481 6.088329 26 C 5.258596 2.375871 3.621111 2.354237 2.988157 27 C 6.427489 3.624454 2.346125 2.639981 3.601066 28 C 7.596573 4.077689 1.341832 4.024516 4.605691 29 C 7.833827 3.615441 2.349018 4.937375 5.084698 30 C 6.909899 2.342864 3.606159 4.790532 4.668683 31 C 5.585898 1.356201 4.063619 3.680688 3.659293 32 H 8.025289 6.927677 6.686762 4.764220 3.122739 33 H 6.785070 3.404660 4.804625 4.206848 2.134918 34 H 4.161075 4.787423 5.732196 0.972174 3.181401 35 H 2.842369 2.270589 6.225245 3.355501 4.123210 36 H 2.456183 7.211414 10.626212 6.064421 6.843617 37 H 4.434244 8.667328 11.355531 6.574587 7.217400 38 H 6.781111 10.749785 12.675704 7.977855 8.713840 39 H 7.115223 9.737482 9.805949 5.812652 7.433521 40 H 4.912359 7.368167 8.028613 3.656121 5.614895 41 H 6.574001 4.512184 2.589264 2.239651 3.708512 42 H 8.868337 4.502383 2.591689 5.980165 6.046541 43 H 7.344740 2.553843 4.505050 5.759924 5.404807 44 H 4.135792 2.329994 6.124299 3.358676 2.077349 45 H 3.526217 3.860516 6.737922 2.721046 2.040445 46 H 4.215355 4.656482 5.524673 2.599152 5.152864 47 H 3.474431 4.393256 6.614871 3.929794 5.952887 48 H 4.613721 3.486333 4.917002 3.333112 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436394 6.398727 0.000000 9 N 9.100666 11.175415 7.627124 0.000000 10 C 1.319702 1.359452 5.716837 9.863431 0.000000 11 C 2.204624 1.319010 5.631365 11.256517 2.085748 12 C 2.431239 3.600225 3.344644 9.973135 3.468411 13 C 3.306406 4.366740 2.962407 9.985082 4.271132 14 C 4.622081 5.864337 2.476477 10.042621 5.717523 15 C 5.742165 6.868060 3.183285 10.375391 6.750397 16 C 4.726281 6.417827 1.301853 8.886861 5.984800 17 C 6.033277 8.042570 2.304954 7.760768 7.351771 18 C 5.232266 7.346792 1.379421 6.863854 6.534458 19 C 8.173213 10.307401 6.484835 1.159361 9.022269 20 C 5.595432 7.824898 2.463134 5.389184 6.814849 21 C 6.471196 8.728880 3.725672 4.831383 7.652932 22 C 7.183340 9.437147 4.870683 3.508400 8.254207 23 C 7.121623 9.322984 5.081258 2.595483 8.092782 24 C 6.330772 8.477005 4.247756 3.511518 7.298146 25 C 5.517790 7.689140 2.868505 4.834465 6.619279 26 C 4.024358 4.287820 4.429092 11.333673 4.617034 27 C 4.372401 4.324777 5.201071 11.518756 4.693303 28 C 5.442101 4.869219 6.552439 12.836616 5.519274 29 C 6.135275 5.351701 7.218104 13.914623 6.206422 30 C 5.893338 5.317956 6.687395 13.771192 6.148714 31 C 4.906095 4.807193 5.354913 12.545096 5.404225 32 H 2.098214 2.150214 6.342862 9.564088 1.080493 33 H 3.232649 2.146601 6.114374 12.199563 3.145693 34 H 3.202234 4.927488 1.966943 8.146778 4.305326 35 H 5.104493 6.116484 3.317562 10.935907 6.145196 36 H 6.901365 8.940218 3.346977 7.715118 8.209245 37 H 6.826937 9.047445 4.063642 5.635279 8.037863 38 H 7.997712 10.237902 5.828309 3.487441 9.038812 39 H 6.603409 8.626186 4.888793 3.493174 7.444712 40 H 5.139354 7.188706 2.523420 5.649301 6.209893 41 H 4.155196 4.372977 4.953644 10.722337 4.479338 42 H 7.073285 6.061233 8.293280 14.919010 7.018072 43 H 6.690721 6.008208 7.443077 14.676155 6.926342 44 H 3.255769 3.979198 4.044522 10.890359 4.123806 45 H 2.502195 4.191027 2.731041 9.126948 3.740114 46 H 5.628957 6.876466 3.004060 9.653215 6.615564 47 H 6.645649 7.868865 3.484520 10.566685 7.719459 48 H 6.080904 6.860945 4.186632 11.334628 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525476 0.000000 13 C 3.335051 1.553700 0.000000 14 C 4.762293 2.551281 1.564316 0.000000 15 C 5.832533 3.921639 2.558874 1.535389 0.000000 16 C 5.436216 2.965917 2.521941 1.506184 2.487806 17 C 7.210447 4.769474 4.811999 3.916854 4.687010 18 C 6.649010 4.352012 4.261482 3.669977 4.361560 19 C 10.301133 8.900608 8.905053 8.915000 9.277662 20 C 7.345714 5.317530 5.269169 4.933200 5.495958 21 C 8.312688 6.334470 6.497547 6.138749 6.788603 22 C 9.181234 7.409091 7.562012 7.335803 7.902926 23 C 9.185242 7.609011 7.601141 7.532385 7.942870 24 C 8.317259 6.786438 6.583929 6.592432 6.877382 25 C 7.354837 5.599141 5.334712 5.232531 5.566726 26 C 3.216463 2.511380 1.526214 2.538027 3.006612 27 C 3.576528 3.563397 2.531940 3.630152 3.686237 28 C 4.216905 4.698321 3.806015 4.781105 4.692902 29 C 4.543100 5.059322 4.349490 5.134537 5.135805 30 C 4.259469 4.380691 3.848675 4.428379 4.669338 31 C 3.604039 3.107279 2.563102 3.124890 3.632415 32 H 3.128629 4.454069 5.201109 6.624739 7.603786 33 H 1.080631 2.860862 3.519081 4.817730 5.829453 34 H 4.300693 2.633964 1.925158 2.514951 3.107313 35 H 4.893982 2.756402 2.167180 1.092588 2.155764 36 H 8.136129 5.727740 5.871007 4.953767 5.687196 37 H 8.550328 6.477443 6.781746 6.302588 7.069206 38 H 10.009018 8.260504 8.517897 8.265963 8.884868 39 H 8.570515 7.253288 6.931598 7.069102 7.214380 40 H 6.821178 5.133845 4.631708 4.609498 4.785489 41 H 3.857938 3.799343 2.721950 3.871907 3.835838 42 H 5.366755 6.103509 5.432287 6.186893 6.105137 43 H 4.927939 5.063784 4.697642 5.102189 5.382962 44 H 2.751297 1.090912 2.188849 2.817117 4.234471 45 H 3.312676 1.090596 2.180959 2.755734 4.191775 46 H 5.994958 4.213039 2.775191 2.167292 1.091779 47 H 6.796048 4.718855 3.511430 2.173523 1.092623 48 H 5.799535 4.243882 2.822654 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365919 0.000000 19 C 7.736841 6.615140 5.704505 0.000000 20 C 3.596087 2.537542 1.474781 4.229829 0.000000 21 C 4.716973 3.036161 2.503733 3.720638 1.399606 22 C 5.972830 4.412452 3.775678 2.454074 2.420639 23 C 6.317488 5.203858 4.268397 1.436123 2.793709 24 C 5.537285 4.937722 3.764165 2.455447 2.420117 25 C 4.154427 3.755273 2.486269 3.722421 1.399143 26 C 3.866664 6.242885 5.754612 10.281932 6.760442 27 C 4.885350 7.247015 6.567749 10.532141 7.383055 28 C 6.141403 8.539980 7.921685 11.870672 8.765027 29 C 6.585694 8.989284 8.557562 12.909193 9.551826 30 C 5.872031 8.206541 7.956218 12.714927 9.086101 31 C 4.524478 6.840033 6.597473 11.468011 7.751225 32 H 6.774310 7.957635 7.052833 8.817765 7.121557 33 H 5.701590 7.617246 7.188100 11.214171 8.035754 34 H 2.487026 4.230356 3.210631 7.090608 3.800897 35 H 2.119609 4.263430 4.327904 9.794814 5.699088 36 H 3.490989 1.079658 2.207286 6.609300 2.937694 37 H 4.822160 2.755151 2.728326 4.586174 2.159834 38 H 6.860844 5.079866 4.649977 2.672744 3.404138 39 H 6.179311 5.874422 4.633319 2.675158 3.403461 40 H 3.774510 4.019699 2.683992 4.596738 2.149218 41 H 4.908752 7.154327 6.300326 9.778821 6.929032 42 H 7.651473 10.057411 9.635886 13.929385 10.624360 43 H 6.513392 8.760462 8.651377 13.601944 9.856089 44 H 3.364955 5.100229 4.956958 9.801724 6.065844 45 H 2.568498 3.917410 3.500298 8.041165 4.420142 46 H 2.772274 4.813598 4.207725 8.592629 5.106697 47 H 2.698935 4.504270 4.415920 9.460094 5.607690 48 H 3.440138 5.718223 5.414471 10.252817 6.540384 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408035 1.399151 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013338 9.053795 9.017383 7.926567 6.721319 27 C 8.694438 9.601440 9.366927 8.164340 7.084967 28 C 10.077665 10.985427 10.729326 9.507214 8.451366 29 C 10.826236 11.833647 11.705055 10.538864 9.401739 30 C 10.295038 11.402328 11.435766 10.363496 9.137746 31 C 8.936945 10.068063 10.160364 9.137829 7.880397 32 H 7.866702 8.298171 8.033217 7.295582 6.810027 33 H 9.035088 9.989336 10.047221 9.157438 8.112829 34 H 5.114270 5.997741 5.838535 4.730275 3.554182 35 H 6.792628 8.061669 8.388935 7.537092 6.164098 36 H 2.942393 4.260636 5.270327 5.276463 4.277077 37 H 1.084686 2.134244 3.386449 3.871062 3.400016 38 H 2.148071 1.083980 2.155239 3.405049 3.871688 39 H 3.870663 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259336 9.051473 8.684895 7.429761 6.452056 42 H 11.904659 12.901157 12.745075 11.559523 10.443941 43 H 11.017386 12.176828 12.294171 11.268718 10.010358 44 H 7.000565 8.154989 8.480594 7.728962 6.503498 45 H 5.335892 6.428313 6.731708 6.032331 4.856119 46 H 6.466309 7.451897 7.321331 6.158946 4.928238 47 H 6.815234 7.969931 8.110025 7.133848 5.818990 48 H 7.846048 8.947730 8.940582 7.825820 6.543766 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379188 2.721812 2.393474 1.384085 32 H 5.593569 5.534361 6.330489 7.105622 7.152863 33 H 3.019771 3.469946 3.845115 3.858306 3.447575 34 H 3.197827 3.606703 4.991610 5.875737 5.636249 35 H 2.754179 4.036328 4.995207 5.050250 4.094279 36 H 7.295970 8.321793 9.609463 10.027792 9.200209 37 H 8.305064 9.126355 10.494368 11.127879 10.472513 38 H 10.023833 10.615971 12.000499 12.818267 12.341279 39 H 8.158858 8.213239 9.504308 10.629260 10.594880 40 H 5.918612 6.168125 7.513253 8.512981 8.339955 41 H 2.144865 1.081634 2.146937 3.403002 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163222 1.083493 44 H 2.740179 3.975953 4.909019 4.966067 4.040693 45 H 3.460737 4.470273 5.690244 6.117326 5.424884 46 H 3.333224 3.681712 4.778972 5.486080 5.257825 47 H 4.013779 4.746861 5.674725 6.000389 5.437281 48 H 2.671091 3.207123 3.963394 4.282216 3.889818 31 32 33 34 35 31 C 0.000000 32 H 6.445924 0.000000 33 H 2.996487 4.159736 0.000000 34 H 4.437078 4.940136 4.869718 0.000000 35 H 2.818408 7.125874 4.747589 3.513632 0.000000 36 H 7.836487 8.765741 8.550629 5.269031 5.208827 37 H 9.093225 8.317912 9.210050 5.642270 6.802833 38 H 10.992911 9.038523 10.823477 7.017097 8.929194 39 H 9.444478 7.353252 9.433129 5.014698 8.076481 40 H 7.139849 6.469288 7.535038 2.781760 5.624279 41 H 3.366510 5.177400 4.032923 3.162786 4.519469 42 H 3.386875 7.870661 4.620449 6.928487 6.058368 43 H 2.134827 7.948894 3.989410 6.558164 4.566265 44 H 2.807687 5.157417 2.724688 3.622860 2.577271 45 H 4.108363 4.585923 3.808689 2.526594 3.065613 46 H 4.264093 7.361913 6.146341 2.675820 3.060786 47 H 4.441076 8.569701 6.762603 3.924971 2.517529 48 H 3.087270 7.838008 5.632242 3.766528 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.338922 0.000000 38 H 4.728213 2.460338 0.000000 39 H 6.286952 4.955022 4.298851 0.000000 40 H 4.741851 4.295192 4.955271 2.475047 0.000000 41 H 8.230038 8.803060 10.088278 7.376120 5.490775 42 H 11.091919 12.211032 13.890087 11.609676 9.535657 43 H 9.704474 11.110605 13.083682 11.552943 9.254540 44 H 5.990872 6.998212 8.950584 8.256197 6.085185 45 H 4.823626 5.433652 7.239503 6.611034 4.565632 46 H 5.825028 6.905024 8.480408 6.379164 4.037524 47 H 5.396776 7.009158 8.906363 7.543283 5.144464 48 H 6.716267 8.127398 9.939381 8.087554 5.699670 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521467 0.000000 44 H 4.457456 5.962415 4.521256 0.000000 45 H 4.539025 7.172129 6.078909 1.773604 0.000000 46 H 3.520162 6.447674 6.092947 4.761685 4.400301 47 H 4.914619 6.921827 6.018956 4.921171 4.846926 48 H 3.562727 5.185060 4.589835 4.430095 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773421 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329305 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5988126242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5563626708 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000123 -0.000013 0.000002 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2812 392. Iteration 1 A^-1*A deviation from unit magnitude is 9.99D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3101 757. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000066 0.000000053 0.000000413 2 9 -0.000000134 0.000000877 0.000000621 3 9 -0.000000170 0.000000892 0.000000013 4 8 0.000000345 0.000000028 0.000000031 5 7 0.000000051 -0.000000278 0.000000577 6 7 0.000000545 -0.000000425 0.000000116 7 7 0.000000319 -0.000000377 0.000000432 8 7 0.000000639 0.000000346 -0.000000911 9 7 -0.000001218 -0.000001125 -0.000002127 10 6 0.000000354 -0.000000109 0.000000873 11 6 0.000000198 -0.000000337 0.000001163 12 6 0.000000758 0.000000174 -0.000000172 13 6 -0.000000037 0.000000652 0.000000029 14 6 0.000000215 0.000000112 -0.000000090 15 6 -0.000000233 0.000000993 -0.000000346 16 6 -0.000000199 -0.000000288 0.000000265 17 6 -0.000001115 0.000000232 0.000000122 18 6 0.000000265 -0.000000643 -0.000000148 19 6 0.000000990 -0.000002448 0.000000474 20 6 0.000000072 -0.000000611 -0.000000336 21 6 0.000000152 -0.000000506 -0.000001105 22 6 -0.000000355 -0.000000980 -0.000000621 23 6 0.000000010 -0.000001670 -0.000000856 24 6 -0.000000179 -0.000000881 -0.000001203 25 6 -0.000000593 -0.000000698 -0.000000287 26 6 -0.000000343 0.000000386 0.000000141 27 6 -0.000000120 0.000000669 0.000000089 28 6 -0.000000433 0.000001082 0.000000292 29 6 0.000000097 0.000000974 0.000000392 30 6 0.000000102 0.000001217 0.000000374 31 6 0.000000564 0.000001012 0.000000635 32 1 0.000000627 -0.000000609 0.000000554 33 1 0.000000418 0.000000486 0.000000829 34 1 -0.000000281 -0.000000007 -0.000000172 35 1 -0.000000078 0.000000572 0.000000143 36 1 -0.000000091 -0.000000289 -0.000000328 37 1 0.000000152 -0.000001224 -0.000000150 38 1 0.000000081 -0.000001546 -0.000000441 39 1 -0.000000262 -0.000001020 -0.000000808 40 1 -0.000000181 -0.000000535 -0.000000899 41 1 -0.000000083 0.000000396 0.000000104 42 1 -0.000000008 0.000001328 0.000000620 43 1 0.000000132 0.000001274 0.000000848 44 1 -0.000000117 0.000000555 0.000000635 45 1 0.000000426 -0.000000010 0.000000531 46 1 -0.000000483 0.000000694 -0.000000390 47 1 -0.000000446 0.000000789 -0.000000166 48 1 -0.000000287 0.000000821 0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002448 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001621 RMS 0.000000197 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 DE= -5.58D-10 DEPred=-8.49D-10 R= 6.58D-01 Trust test= 6.58D-01 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00025 0.00247 0.00406 0.00487 0.00544 Eigenvalues --- 0.00752 0.00864 0.00982 0.01168 0.01316 Eigenvalues --- 0.01446 0.01526 0.01645 0.01775 0.01855 Eigenvalues --- 0.01941 0.01980 0.02033 0.02076 0.02095 Eigenvalues --- 0.02140 0.02245 0.02270 0.02320 0.02387 Eigenvalues --- 0.02390 0.02534 0.02617 0.02841 0.02979 Eigenvalues --- 0.03176 0.03280 0.03491 0.03669 0.04293 Eigenvalues --- 0.04415 0.04682 0.04874 0.05249 0.05403 Eigenvalues --- 0.05523 0.05674 0.05892 0.06155 0.07100 Eigenvalues --- 0.07832 0.07905 0.08209 0.08774 0.10490 Eigenvalues --- 0.10975 0.11580 0.12749 0.13208 0.14186 Eigenvalues --- 0.14342 0.14575 0.14757 0.15136 0.15198 Eigenvalues --- 0.15377 0.15598 0.15675 0.15837 0.16076 Eigenvalues --- 0.16639 0.17262 0.17561 0.18976 0.19376 Eigenvalues --- 0.19465 0.20008 0.20378 0.21079 0.21171 Eigenvalues --- 0.21565 0.22117 0.22575 0.23007 0.23343 Eigenvalues --- 0.23605 0.23963 0.24129 0.25770 0.26267 Eigenvalues --- 0.26813 0.27877 0.29270 0.29663 0.30133 Eigenvalues --- 0.30540 0.31444 0.31821 0.32438 0.32865 Eigenvalues --- 0.33398 0.33650 0.33993 0.34247 0.34707 Eigenvalues --- 0.34951 0.35101 0.35285 0.35397 0.35455 Eigenvalues --- 0.35634 0.35678 0.36025 0.36125 0.36698 Eigenvalues --- 0.37126 0.37452 0.37953 0.38965 0.39124 Eigenvalues --- 0.39907 0.40798 0.41280 0.43122 0.44090 Eigenvalues --- 0.44789 0.45810 0.46435 0.47038 0.47822 Eigenvalues --- 0.48347 0.48896 0.49310 0.49887 0.50818 Eigenvalues --- 0.51671 0.52993 0.54377 0.56770 0.58540 Eigenvalues --- 0.60452 0.65594 1.28983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 260 259 258 257 256 RFO step: Lambda=-1.61488791D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.09122 0.01842 0.42717 0.41948 0.04371 Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 -0.00001 -0.00001 3.24841 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 -0.00001 -0.00001 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00001 0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 -0.00001 -0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 -0.00001 -0.00001 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00001 0.00000 2.63558 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86723 0.00000 0.00000 0.00000 -0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00001 0.00001 0.00001 2.10682 A5 2.26125 0.00000 -0.00001 -0.00001 -0.00001 2.26124 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 -0.00001 2.20987 A15 1.95484 0.00000 0.00000 -0.00001 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89864 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91666 A22 1.92922 0.00000 0.00000 0.00001 0.00001 1.92924 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 -0.00001 -0.00001 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 -0.00001 -0.00001 1.92700 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00001 1.92729 A29 1.88481 0.00000 0.00000 -0.00001 -0.00001 1.88480 A30 1.91556 0.00000 0.00000 0.00000 0.00000 1.91555 A31 1.90362 0.00000 0.00000 0.00001 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 -0.00001 -0.00001 1.92020 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00001 0.00001 2.14171 A41 2.15702 0.00000 0.00000 -0.00001 -0.00001 2.15701 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11200 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 -0.00001 2.08164 A47 2.20844 0.00000 0.00000 0.00000 0.00000 2.20845 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09871 A53 2.07749 0.00000 0.00000 0.00000 -0.00001 2.07748 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08922 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10114 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 -0.00001 -0.00001 2.09239 A58 2.09503 0.00000 0.00000 0.00001 0.00001 2.09505 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09010 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09382 A66 2.09788 0.00000 0.00000 -0.00001 -0.00001 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00001 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09938 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14010 0.00000 0.00000 0.00000 0.00000 3.14010 A85 3.14382 0.00000 0.00000 -0.00004 -0.00004 3.14378 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12912 0.00000 -0.00001 0.00001 0.00000 3.12913 D3 0.00840 0.00000 0.00000 0.00000 -0.00001 0.00839 D4 -3.11024 0.00000 0.00000 0.00002 0.00002 -3.11023 D5 1.21050 0.00000 0.00001 0.00001 0.00002 1.21052 D6 -0.90692 0.00000 0.00001 0.00001 0.00002 -0.90690 D7 -3.00544 0.00000 0.00001 0.00001 0.00002 -3.00542 D8 0.00667 0.00000 0.00000 -0.00001 -0.00001 0.00666 D9 3.08190 0.00000 0.00000 -0.00001 0.00000 3.08189 D10 -0.00844 0.00000 0.00000 -0.00001 -0.00001 -0.00845 D11 3.13698 0.00000 0.00000 -0.00001 -0.00001 3.13697 D12 -3.07602 0.00000 0.00000 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3.05053 0.00000 0.00001 0.00003 0.00004 3.05057 D32 -1.11677 0.00000 0.00001 0.00002 0.00003 -1.11674 D33 3.05485 0.00000 0.00001 0.00001 0.00002 3.05487 D34 -1.10340 0.00000 0.00001 0.00002 0.00003 -1.10337 D35 1.01248 0.00000 0.00001 0.00001 0.00002 1.01250 D36 -1.13295 0.00000 0.00001 0.00001 0.00003 -1.13293 D37 0.99198 0.00000 0.00001 0.00003 0.00004 0.99202 D38 3.10786 0.00000 0.00001 0.00002 0.00003 3.10789 D39 -1.02884 0.00000 -0.00001 0.00000 -0.00001 -1.02885 D40 1.10300 0.00000 -0.00001 0.00000 -0.00001 1.10299 D41 -3.11762 0.00000 -0.00001 -0.00001 -0.00001 -3.11763 D42 3.13694 0.00000 -0.00001 -0.00001 -0.00002 3.13692 D43 -1.01440 0.00000 0.00000 -0.00001 -0.00002 -1.01442 D44 1.04816 0.00000 0.00000 -0.00002 -0.00002 1.04814 D45 1.03324 0.00000 -0.00001 0.00000 -0.00001 1.03323 D46 -3.11810 0.00000 -0.00001 0.00000 -0.00001 -3.11811 D47 -1.05554 0.00000 -0.00001 -0.00001 -0.00001 -1.05555 D48 -0.03568 0.00000 0.00000 0.00000 0.00000 -0.03568 D49 -3.14106 0.00000 0.00001 0.00000 0.00001 -3.14105 D50 2.03797 0.00000 0.00000 0.00000 0.00000 2.03797 D51 -1.06741 0.00000 0.00000 0.00000 0.00001 -1.06741 D52 -2.13562 0.00000 0.00000 -0.00001 -0.00001 -2.13563 D53 1.04219 0.00000 0.00001 -0.00001 -0.00001 1.04218 D54 1.00220 0.00000 -0.00001 -0.00003 -0.00004 1.00216 D55 3.10025 0.00000 -0.00001 -0.00003 -0.00004 3.10021 D56 -1.08982 0.00000 -0.00001 -0.00003 -0.00003 -1.08985 D57 -1.13642 0.00000 -0.00001 -0.00004 -0.00005 -1.13646 D58 0.96164 0.00000 -0.00001 -0.00004 -0.00005 0.96159 D59 3.05476 0.00000 -0.00001 -0.00003 -0.00004 3.05472 D60 3.07976 0.00000 -0.00001 -0.00003 -0.00005 3.07972 D61 -1.10537 0.00000 -0.00001 -0.00003 -0.00005 -1.10541 D62 0.98775 0.00000 -0.00001 -0.00003 -0.00004 0.98771 D63 2.36329 0.00000 0.00002 0.00002 0.00004 2.36333 D64 -0.79131 0.00000 0.00001 0.00004 0.00005 -0.79126 D65 -1.77246 0.00000 0.00002 0.00003 0.00005 -1.77242 D66 1.35612 0.00000 0.00001 0.00004 0.00005 1.35618 D67 0.30343 0.00000 0.00002 0.00003 0.00005 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0.00000 0.00001 0.00002 3.13871 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11393 D88 0.01748 0.00000 0.00000 0.00001 0.00001 0.01749 D89 3.14011 0.00000 0.00000 0.00001 0.00001 3.14012 D90 0.00201 0.00000 0.00000 0.00001 0.00001 0.00202 D91 0.00865 0.00000 -0.00001 0.00000 -0.00001 0.00864 D92 -3.12944 0.00000 0.00000 0.00000 -0.00001 -3.12945 D93 3.13954 0.00000 0.00000 -0.00002 -0.00002 3.13952 D94 0.00019 0.00000 0.00000 -0.00001 0.00000 0.00018 D95 -0.00556 0.00000 0.00000 -0.00002 -0.00002 -0.00557 D96 3.13828 0.00000 0.00000 0.00000 0.00000 3.13827 D97 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00014 D98 -3.13653 0.00000 0.00000 0.00003 0.00003 -3.13651 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00001 0.00002 0.00282 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02492 D103 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00069 D104 3.13225 0.00000 0.00000 -0.00001 -0.00001 3.13224 D105 -0.02619 0.00000 -0.00001 -0.00002 -0.00002 -0.02622 D106 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10458 D107 -3.13262 0.00000 0.00000 -0.00001 -0.00002 -3.13263 D108 -0.00184 0.00000 0.00000 0.00000 0.00000 -0.00184 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14067 D110 0.00093 0.00000 0.00000 0.00000 0.00001 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00001 0.00001 -3.13052 D113 -3.14120 0.00000 0.00000 0.00001 0.00001 -3.14118 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00109 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13865 0.00000 0.00000 -0.00001 -0.00001 3.13864 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14133 0.00000 0.00000 -0.00001 -0.00001 3.14132 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13975 D120 0.00123 0.00000 0.00000 0.00001 0.00001 0.00124 D121 3.13231 0.00000 0.00000 0.00002 0.00003 3.13234 D122 0.00133 0.00000 0.00000 0.00001 0.00001 0.00134 D123 -0.00870 0.00000 0.00000 0.00002 0.00002 -0.00867 D124 -3.13967 0.00000 0.00000 0.00001 0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-7.202766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988514 7.925135 6.666756 2 9 0 -2.032090 10.800141 2.837373 3 9 0 2.387661 9.510106 -0.021438 4 8 0 1.075932 8.398689 4.442632 5 7 0 1.120328 11.153836 5.092930 6 7 0 2.125824 10.890975 5.957454 7 7 0 2.739675 12.499757 4.489583 8 7 0 -0.505153 7.357834 6.483489 9 7 0 3.779280 4.284736 11.994638 10 6 0 3.068379 11.722609 5.555465 11 6 0 1.508155 12.107799 4.225927 12 6 0 -0.107243 10.392680 5.135224 13 6 0 -0.066044 9.168015 4.179987 14 6 0 -1.360489 8.308946 4.362950 15 6 0 -1.357691 7.090964 3.428109 16 6 0 -1.491118 7.853092 5.792536 17 6 0 -2.205367 7.240699 8.035383 18 6 0 -0.886387 7.012525 7.763421 19 6 0 2.992981 4.749954 11.280897 20 6 0 0.113074 6.438030 8.683206 21 6 0 -0.104039 6.415742 10.065687 22 6 0 0.834614 5.860834 10.920552 23 6 0 2.016599 5.324437 10.398233 24 6 0 2.249151 5.351236 9.019383 25 6 0 1.301626 5.904944 8.172560 26 6 0 0.048626 9.657465 2.738935 27 6 0 1.174566 9.344539 1.979886 28 6 0 1.292244 9.826339 0.686075 29 6 0 0.322395 10.622742 0.099425 30 6 0 -0.806449 10.941923 0.845711 31 6 0 -0.921971 10.458221 2.137368 32 1 0 4.026202 11.775289 6.052729 33 1 0 0.868571 12.478525 3.437729 34 1 0 0.945607 7.984808 5.312599 35 1 0 -2.220438 8.939543 4.125070 36 1 0 -2.753224 7.027888 8.941044 37 1 0 -1.004636 6.851763 10.484436 38 1 0 0.662258 5.848783 11.990673 39 1 0 3.167269 4.937636 8.618017 40 1 0 1.476136 5.923256 7.103268 41 1 0 1.956091 8.733244 2.410547 42 1 0 0.450933 10.982959 -0.913979 43 1 0 -1.596954 11.561107 0.438687 44 1 0 -0.943546 11.046091 4.882752 45 1 0 -0.223618 10.055668 6.165895 46 1 0 -0.469845 6.482190 3.610061 47 1 0 -2.246587 6.478277 3.596339 48 1 0 -1.352137 7.411035 2.383755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883091 0.000000 3 F 8.726244 5.419519 0.000000 4 O 4.657327 4.243068 4.783702 0.000000 5 N 5.457474 3.892348 5.519488 2.831200 0.000000 6 N 5.954475 5.199174 6.141866 3.099750 1.351858 7 N 7.647182 5.328061 5.423214 4.425947 2.190392 8 N 2.553918 5.241677 7.437387 2.783578 4.357232 9 N 9.351035 12.652195 13.176767 9.014738 10.093965 10 C 7.234759 5.852672 6.038245 4.031959 2.081429 11 C 6.608507 4.021366 5.055853 3.740492 1.346161 12 C 4.090976 3.025092 5.796090 2.419833 1.445018 13 C 4.033560 2.886483 4.877465 1.401768 2.486851 14 C 2.846980 2.997413 5.891882 2.439375 3.844570 15 C 3.720788 3.815990 5.637311 2.943114 5.041739 16 C 1.735409 4.208413 7.182821 2.951214 4.266616 17 C 1.718985 6.302298 9.547695 5.001572 5.918692 18 C 2.540565 6.318594 8.806892 4.098754 5.320609 19 C 8.194531 11.539029 12.278772 7.984373 9.099861 20 C 3.987154 7.602862 9.506957 4.770089 6.011944 21 C 4.706506 8.671152 10.841299 6.078089 6.976885 22 C 6.080495 9.897097 11.638569 6.961493 7.877733 23 C 6.763039 10.175551 11.235082 6.767944 7.932934 24 C 6.292292 9.286380 9.952479 5.622283 7.096580 25 C 4.975330 7.971250 9.017664 4.492445 6.088338 26 C 5.258608 2.375875 3.621113 2.354242 2.988137 27 C 6.427495 3.624459 2.346127 2.639977 3.601047 28 C 7.596579 4.077691 1.341833 4.024512 4.605668 29 C 7.833839 3.615443 2.349019 4.937375 5.084668 30 C 6.909919 2.342865 3.606160 4.790536 4.668645 31 C 5.585918 1.356201 4.063623 3.680696 3.659263 32 H 8.025394 6.927650 6.686657 4.764235 3.122743 33 H 6.785063 3.404591 4.804684 4.206887 2.134918 34 H 4.161083 4.787434 5.732190 0.972175 3.181434 35 H 2.842381 2.270565 6.225243 3.355506 4.123174 36 H 2.456176 7.211431 10.626204 6.064425 6.843672 37 H 4.434250 8.667348 11.355521 6.574583 7.217454 38 H 6.781110 10.749807 12.675690 7.977849 8.713913 39 H 7.115211 9.737461 9.805889 5.812609 7.433529 40 H 4.912348 7.368142 8.028563 3.656080 5.614894 41 H 6.574000 4.512187 2.589270 2.239637 3.708496 42 H 8.868349 4.502384 2.591686 5.980163 6.046506 43 H 7.344766 2.553842 4.505049 5.759929 5.404763 44 H 4.135811 2.330021 6.124318 3.358681 2.077345 45 H 3.526284 3.860553 6.737916 2.721038 2.040445 46 H 4.215349 4.656432 5.524617 2.599147 5.152846 47 H 3.474379 4.393239 6.614874 3.929800 5.952878 48 H 4.613688 3.486279 4.917026 3.333159 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262662 0.000000 8 N 4.436422 6.398745 0.000000 9 N 9.100763 11.175563 7.627126 0.000000 10 C 1.319705 1.359452 5.716872 9.863583 0.000000 11 C 2.204623 1.319010 5.631356 11.256607 2.085748 12 C 2.431245 3.600218 3.344614 9.973144 3.468414 13 C 3.306398 4.366739 2.962380 9.985074 4.271124 14 C 4.622088 5.864323 2.476470 10.042617 5.717523 15 C 5.742173 6.868055 3.183299 10.375395 6.750399 16 C 4.726331 6.417850 1.301854 8.886862 5.984846 17 C 6.033367 8.042626 2.304956 7.760761 7.351865 18 C 5.232333 7.346840 1.379422 6.863852 6.534534 19 C 8.173318 10.307548 6.484836 1.159362 9.022426 20 C 5.595499 7.824963 2.463128 5.389186 6.814937 21 C 6.471289 8.728968 3.725664 4.831376 7.653050 22 C 7.183445 9.437262 4.870678 3.508390 8.254348 23 C 7.121713 9.323101 5.081255 2.595483 8.092914 24 C 6.330823 8.477090 4.247751 3.511532 7.298236 25 C 5.517835 7.689205 2.868501 4.834473 6.619353 26 C 4.024321 4.287790 4.429069 11.333668 4.616987 27 C 4.372345 4.324760 5.201048 11.518741 4.693241 28 C 5.442035 4.869179 6.552417 12.836601 5.519190 29 C 6.135210 5.351627 7.218084 13.914613 6.206328 30 C 5.893280 5.317862 6.687378 13.771189 6.148623 31 C 4.906056 4.807124 5.354895 12.545096 5.404161 32 H 2.098219 2.150216 6.342920 9.564289 1.080495 33 H 3.232649 2.146597 6.114348 12.199635 3.145691 34 H 3.202274 4.927556 1.966923 8.146771 4.305381 35 H 5.104479 6.116430 3.317551 10.935901 6.145167 36 H 6.901476 8.940291 3.346979 7.715110 8.209362 37 H 6.827048 9.047539 4.063639 5.635263 8.037994 38 H 7.997841 10.238040 5.828307 3.487418 9.038980 39 H 6.603442 8.626267 4.888788 3.493194 7.444787 40 H 5.139379 7.188759 2.523420 5.649311 6.209946 41 H 4.155136 4.372987 4.953618 10.722315 4.479285 42 H 7.073210 6.061146 8.293260 14.918997 7.017963 43 H 6.690661 6.008093 7.443062 14.676153 6.926243 44 H 3.255777 3.979177 4.044476 10.890359 4.123805 45 H 2.502212 4.191026 2.731014 9.126944 3.740129 46 H 5.628955 6.876459 3.004096 9.653238 6.615559 47 H 6.645656 7.868858 3.484516 10.566651 7.719460 48 H 6.080914 6.860943 4.186649 11.334648 6.941929 11 12 13 14 15 11 C 0.000000 12 C 2.525464 0.000000 13 C 3.335048 1.553699 0.000000 14 C 4.762266 2.551270 1.564310 0.000000 15 C 5.832514 3.921632 2.558870 1.535388 0.000000 16 C 5.436216 2.965919 2.521939 1.506182 2.487802 17 C 7.210469 4.769490 4.811999 3.916853 4.686998 18 C 6.649024 4.352003 4.261467 3.669971 4.361561 19 C 10.301223 8.900620 8.905045 8.914994 9.277659 20 C 7.345739 5.317516 5.269145 4.933187 5.495955 21 C 8.312731 6.334470 6.497532 6.138738 6.788595 22 C 9.181298 7.409099 7.562000 7.335794 7.902919 23 C 9.185308 7.609012 7.601124 7.532375 7.942864 24 C 8.317298 6.786416 6.583896 6.592415 6.877377 25 C 7.354861 5.599116 5.334678 5.232515 5.566725 26 C 3.216444 2.511382 1.526217 2.538017 3.006595 27 C 3.576533 3.563397 2.531939 3.630145 3.686228 28 C 4.216898 4.698323 3.806016 4.781096 4.692886 29 C 4.543065 5.059327 4.349494 5.134529 5.135784 30 C 4.259404 4.380694 3.848681 4.428374 4.669318 31 C 3.603984 3.107284 2.563110 3.124882 3.632393 32 H 3.128631 4.454076 5.201107 6.624751 7.603804 33 H 1.080630 2.860849 3.519081 4.817690 5.829421 34 H 4.300741 2.633972 1.925157 2.514952 3.107321 35 H 4.893917 2.756376 2.167171 1.092589 2.155767 36 H 8.136166 5.727767 5.871010 4.953763 5.687174 37 H 8.550378 6.477459 6.781744 6.302587 7.069202 38 H 10.009101 8.260527 8.517896 8.265959 8.884859 39 H 8.570552 7.253260 6.931561 7.069082 7.214377 40 H 6.821195 5.133814 4.631669 4.609480 4.785490 41 H 3.857962 3.799335 2.721943 3.871901 3.835840 42 H 5.366713 6.103511 5.432289 6.186887 6.105118 43 H 4.927855 5.063785 4.697648 5.102186 5.382942 44 H 2.751269 1.090913 2.188849 2.817090 4.234446 45 H 3.312666 1.090597 2.180960 2.755744 4.191785 46 H 5.994936 4.213020 2.775162 2.167286 1.091780 47 H 6.796028 4.718846 3.511425 2.173525 1.092622 48 H 5.799523 4.243884 2.822670 2.173367 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226351 1.365919 0.000000 19 C 7.736841 6.615133 5.704503 0.000000 20 C 3.596081 2.537542 1.474778 4.229830 0.000000 21 C 4.716967 3.036160 2.503726 3.720633 1.399603 22 C 5.972827 4.412450 3.775673 2.454068 2.420639 23 C 6.317485 5.203856 4.268396 1.436122 2.793710 24 C 5.537277 4.937718 3.764162 2.455456 2.420117 25 C 4.154420 3.755270 2.486268 3.722424 1.399141 26 C 3.866659 6.242884 5.754600 10.281925 6.760419 27 C 4.885344 7.247009 6.567732 10.532125 7.383026 28 C 6.141397 8.539973 7.921667 11.870655 8.764998 29 C 6.585689 8.989284 8.557550 12.909182 9.551802 30 C 5.872030 8.206547 7.956210 12.714923 9.086083 31 C 4.524475 6.840039 6.597466 11.468010 7.751209 32 H 6.774374 7.957756 7.052936 8.817971 7.121679 33 H 5.701569 7.617240 7.188091 11.214241 8.035757 34 H 2.487030 4.230353 3.210618 7.090599 3.800872 35 H 2.119606 4.263431 4.327897 9.794807 5.699074 36 H 3.490985 1.079657 2.207287 6.609294 2.937699 37 H 4.822162 2.755156 2.728323 4.586163 2.159833 38 H 6.860844 5.079864 4.649973 2.672729 3.404138 39 H 6.179303 5.874417 4.633316 2.675169 3.403460 40 H 3.774504 4.019696 2.683994 4.596742 2.149217 41 H 4.908744 7.154314 6.300303 9.778795 6.928995 42 H 7.651469 10.057411 9.635873 13.929370 10.624335 43 H 6.513393 8.760473 8.651372 13.601942 9.856075 44 H 3.364935 5.100224 4.956932 9.801726 6.065816 45 H 2.568520 3.917444 3.500296 8.041167 4.420127 46 H 2.772286 4.813611 4.207751 8.592644 5.106716 47 H 2.698913 4.504231 4.415896 9.460053 5.607659 48 H 3.440134 5.718209 5.414475 10.252830 6.540387 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786652 2.423849 1.398580 0.000000 25 C 2.412621 2.787742 2.408692 1.386185 0.000000 26 C 8.013324 9.053785 9.017366 7.926534 6.721287 27 C 8.694416 9.601420 9.366900 8.164296 7.084926 28 C 10.077644 10.985407 10.729298 9.507168 8.451324 29 C 10.826222 11.833635 11.705034 10.538824 9.401703 30 C 10.295031 11.402323 11.435753 10.363465 9.137716 31 C 8.936940 10.068062 10.160355 9.137802 7.880371 32 H 7.866859 8.298356 8.033393 7.295711 6.810136 33 H 9.035106 9.989376 10.047267 9.157463 8.112838 34 H 5.114252 5.997726 5.838516 4.730241 3.554147 35 H 6.792617 8.061660 8.388924 7.537073 6.164081 36 H 2.942402 4.260640 5.270328 5.276463 4.277076 37 H 1.084685 2.134240 3.386447 3.871059 3.400012 38 H 2.148074 1.083980 2.155237 3.405048 3.871684 39 H 3.870659 3.405178 2.154722 1.084020 2.148195 40 H 3.393438 3.871317 3.392267 2.143888 1.083593 41 H 8.259305 9.051443 8.684858 7.429709 6.452007 42 H 11.904643 12.901143 12.745051 11.559480 10.443902 43 H 11.017383 12.176828 12.294161 11.268690 10.010331 44 H 7.000552 8.154984 8.480585 7.728933 6.503463 45 H 5.335892 6.428317 6.731702 6.032302 4.856088 46 H 6.466324 7.451911 7.321344 6.158958 4.928257 47 H 6.815195 7.969889 8.109986 7.133813 5.818962 48 H 7.846046 8.947731 8.940589 7.825830 6.543777 26 27 28 29 30 26 C 0.000000 27 C 1.393492 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823778 2.428195 1.385287 0.000000 30 C 2.442394 2.786110 2.382126 1.390363 0.000000 31 C 1.394687 2.379192 2.721814 2.393476 1.384086 32 H 5.593525 5.534295 6.330396 7.105517 7.152766 33 H 3.019769 3.469986 3.845152 3.858304 3.447521 34 H 3.197828 3.606698 4.991605 5.875736 5.636251 35 H 2.754167 4.036321 4.995200 5.050245 4.094275 36 H 7.295972 8.321787 9.609457 10.027794 9.200219 37 H 8.305065 9.126348 10.494362 11.127881 10.472522 38 H 10.023834 10.615961 12.000491 12.818267 12.341287 39 H 8.158818 8.213187 9.504254 10.629212 10.594841 40 H 5.918573 6.168077 7.513205 8.512938 8.339919 41 H 2.144865 1.081634 2.146941 3.403006 3.867636 42 H 3.906733 3.403309 2.146100 1.083174 2.163146 43 H 3.409242 3.869081 3.379065 2.163221 1.083492 44 H 2.740190 3.975967 4.909038 4.966090 4.040712 45 H 3.460742 4.470268 5.690242 6.117332 5.424896 46 H 3.333172 3.681657 4.778910 5.486016 5.257771 47 H 4.013774 4.746859 5.674723 6.000389 5.437287 48 H 2.671093 3.207145 3.963403 4.282206 3.889798 31 32 33 34 35 31 C 0.000000 32 H 6.445862 0.000000 33 H 2.996433 4.159736 0.000000 34 H 4.437083 4.940203 4.869761 0.000000 35 H 2.818396 7.125856 4.747506 3.513629 0.000000 36 H 7.836497 8.765889 8.550634 5.269029 5.208829 37 H 9.093234 8.318080 9.210073 5.642263 6.802832 38 H 10.992921 9.038737 10.823535 7.017091 8.929190 39 H 9.444445 7.353364 9.433155 5.014661 8.076461 40 H 7.139817 6.469371 7.535043 2.781718 5.624261 41 H 3.366513 5.177343 4.032981 3.162774 4.519463 42 H 3.386877 7.870537 4.620443 6.928483 6.058365 43 H 2.134825 7.948787 3.989326 6.558167 4.566263 44 H 2.807702 5.157419 2.724652 3.622862 2.577223 45 H 4.108378 4.585943 3.808675 2.526592 3.065614 46 H 4.264042 7.361926 6.146307 2.675818 3.060783 47 H 4.441076 8.569718 6.762570 3.924957 2.517553 48 H 3.087246 7.838023 5.632217 3.766559 2.474361 36 37 38 39 40 36 H 0.000000 37 H 2.338939 0.000000 38 H 4.728217 2.460336 0.000000 39 H 6.286950 4.955017 4.298847 0.000000 40 H 4.741848 4.295189 4.955267 2.475044 0.000000 41 H 8.230024 8.803042 10.088257 7.376061 5.490722 42 H 11.091920 12.211032 13.890085 11.609623 9.535611 43 H 9.704490 11.110618 13.083695 11.552906 9.254507 44 H 5.990879 6.998212 8.950595 8.256163 6.085146 45 H 4.823673 5.433672 7.239524 6.610997 4.565596 46 H 5.825032 6.905043 8.480420 6.379175 4.037542 47 H 5.396724 7.009123 8.906317 7.543253 5.144441 48 H 6.716241 8.127396 9.939381 8.087568 5.699686 41 42 43 44 45 41 H 0.000000 42 H 4.287096 0.000000 43 H 4.950674 2.521467 0.000000 44 H 4.457461 5.962436 4.521272 0.000000 45 H 4.539006 7.172133 6.078923 1.773609 0.000000 46 H 3.520120 6.447611 6.092896 4.761652 4.400302 47 H 4.914620 6.921831 6.018966 4.921148 4.846932 48 H 3.562770 5.185051 4.589807 4.430075 4.751023 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329304 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5998047543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5573546649 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000015 -0.000012 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3603 3437. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1619 1402. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000001278 0.000001513 -0.000001128 2 9 0.000000755 0.000001964 0.000001086 3 9 -0.000001279 0.000000849 0.000000593 4 8 -0.000003365 0.000000389 0.000000170 5 7 0.000000499 0.000000358 0.000001179 6 7 0.000002513 -0.000000770 -0.000001524 7 7 0.000002462 -0.000003423 -0.000000803 8 7 -0.000002362 -0.000001306 0.000000445 9 7 -0.000003174 -0.000001723 -0.000003523 10 6 -0.000002737 0.000002748 0.000004129 11 6 0.000001900 0.000002540 0.000000606 12 6 0.000000802 -0.000000805 0.000000646 13 6 0.000001710 0.000001880 -0.000001781 14 6 -0.000002650 -0.000000965 0.000000087 15 6 0.000001149 0.000001140 -0.000000702 16 6 0.000002882 0.000000437 0.000000532 17 6 -0.000000002 -0.000001296 -0.000000245 18 6 0.000001061 0.000000029 -0.000001772 19 6 0.000004540 -0.000000824 0.000001193 20 6 -0.000000115 -0.000000772 0.000000497 21 6 0.000000085 -0.000001119 0.000002555 22 6 0.000000169 -0.000002233 -0.000001994 23 6 -0.000001844 -0.000001022 -0.000001004 24 6 0.000000041 -0.000002443 0.000001977 25 6 0.000000187 -0.000000935 -0.000002650 26 6 -0.000000016 0.000001265 0.000000448 27 6 -0.000001342 0.000001656 0.000000033 28 6 0.000000864 0.000000943 0.000000006 29 6 0.000001190 0.000001570 0.000001988 30 6 -0.000000504 0.000000123 0.000001183 31 6 0.000002116 -0.000001430 -0.000000030 32 1 -0.000000398 -0.000001378 -0.000000474 33 1 -0.000000376 0.000000695 0.000001036 34 1 0.000000068 0.000000498 -0.000000387 35 1 0.000000027 -0.000000148 -0.000000245 36 1 -0.000000042 -0.000000405 0.000000822 37 1 -0.000000611 -0.000000518 -0.000000356 38 1 -0.000000245 -0.000000854 -0.000000150 39 1 0.000000345 -0.000001472 -0.000001559 40 1 -0.000000007 0.000000222 -0.000000930 41 1 -0.000000276 0.000000456 -0.000000503 42 1 -0.000000197 0.000001415 -0.000000051 43 1 -0.000000563 0.000001489 0.000000334 44 1 0.000000206 0.000000095 0.000000915 45 1 0.000000090 0.000000056 -0.000000331 46 1 -0.000000850 0.000000208 -0.000000478 47 1 -0.000001018 0.000000480 -0.000000163 48 1 -0.000000411 0.000000824 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004540 RMS 0.000001386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003567 RMS 0.000000765 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 DE= 2.76D-10 DEPred=-7.20D-11 R=-3.83D+00 Trust test=-3.83D+00 RLast= 2.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00209 0.00352 0.00414 0.00491 0.00625 Eigenvalues --- 0.00670 0.00827 0.00961 0.01180 0.01322 Eigenvalues --- 0.01503 0.01670 0.01754 0.01845 0.01855 Eigenvalues --- 0.01984 0.02017 0.02037 0.02085 0.02122 Eigenvalues --- 0.02160 0.02256 0.02295 0.02353 0.02386 Eigenvalues --- 0.02422 0.02462 0.02548 0.02722 0.02979 Eigenvalues --- 0.03174 0.03249 0.03596 0.04172 0.04499 Eigenvalues --- 0.04587 0.04800 0.05149 0.05257 0.05450 Eigenvalues --- 0.05537 0.05618 0.05768 0.06242 0.07018 Eigenvalues --- 0.07468 0.07857 0.07952 0.08881 0.10860 Eigenvalues --- 0.11593 0.12232 0.13161 0.13594 0.13942 Eigenvalues --- 0.14314 0.14461 0.14695 0.15140 0.15249 Eigenvalues --- 0.15358 0.15519 0.15660 0.15872 0.16184 Eigenvalues --- 0.16836 0.17400 0.17523 0.18360 0.19432 Eigenvalues --- 0.19657 0.20070 0.20541 0.20756 0.21535 Eigenvalues --- 0.22129 0.22196 0.22486 0.22876 0.23395 Eigenvalues --- 0.23531 0.24080 0.24409 0.25693 0.26338 Eigenvalues --- 0.27510 0.27932 0.28344 0.29079 0.29955 Eigenvalues --- 0.30079 0.30923 0.31713 0.32852 0.33106 Eigenvalues --- 0.33265 0.33666 0.34201 0.34519 0.34831 Eigenvalues --- 0.34894 0.35127 0.35280 0.35495 0.35526 Eigenvalues --- 0.35648 0.35724 0.36155 0.36396 0.36663 Eigenvalues --- 0.37247 0.37385 0.37956 0.38819 0.39688 Eigenvalues --- 0.40577 0.40859 0.41639 0.42665 0.43321 Eigenvalues --- 0.44790 0.45460 0.45937 0.46515 0.47286 Eigenvalues --- 0.48085 0.48193 0.48642 0.49004 0.49490 Eigenvalues --- 0.50806 0.52316 0.52586 0.55032 0.57265 Eigenvalues --- 0.60353 0.63113 1.23784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 261 260 259 258 257 RFO step: Lambda=-3.47488541D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.04233 0.51160 0.02404 0.24106 0.18097 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24841 0.00000 0.00001 0.00000 0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83715 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00001 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88413 0.00000 -0.00001 0.00000 -0.00001 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00001 0.00000 0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00001 0.00000 0.00001 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63558 0.00000 -0.00001 0.00000 -0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56225 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00001 0.00000 0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10682 0.00000 -0.00001 0.00000 -0.00001 2.10681 A5 2.26124 0.00000 0.00001 0.00000 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14405 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92924 0.00000 -0.00001 0.00000 -0.00001 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00001 0.00000 0.00000 1.91667 A25 1.90680 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92700 0.00000 0.00001 0.00000 0.00001 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88480 0.00000 0.00001 0.00000 0.00001 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92020 0.00000 0.00001 0.00000 0.00001 1.92021 A34 1.92794 0.00000 0.00000 0.00000 -0.00001 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14171 0.00000 -0.00001 0.00000 -0.00001 2.14171 A41 2.15701 0.00000 0.00001 0.00000 0.00001 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11200 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10114 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09239 0.00000 0.00001 0.00000 0.00001 2.09240 A58 2.09505 0.00000 -0.00001 0.00000 -0.00001 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09382 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00001 0.00000 0.00001 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05092 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14010 0.00000 0.00000 0.00000 0.00001 3.14010 A85 3.14378 0.00000 0.00004 0.00000 0.00004 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12913 0.00000 -0.00001 0.00000 0.00000 3.12912 D3 0.00839 0.00000 0.00001 0.00000 0.00001 0.00840 D4 -3.11023 0.00000 -0.00002 0.00000 -0.00001 -3.11024 D5 1.21052 0.00000 -0.00002 0.00000 -0.00002 1.21051 D6 -0.90690 0.00000 -0.00002 0.00000 -0.00001 -0.90691 D7 -3.00542 0.00000 -0.00002 0.00000 -0.00002 -3.00544 D8 0.00666 0.00000 0.00001 0.00000 0.00001 0.00667 D9 3.08189 0.00000 0.00000 0.00000 0.00001 3.08190 D10 -0.00845 0.00000 0.00001 0.00000 0.00001 -0.00844 D11 3.13697 0.00000 0.00001 0.00000 0.00001 3.13698 D12 -3.07603 0.00000 0.00001 0.00000 0.00001 -3.07602 D13 0.06939 0.00000 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0.00000 0.00000 -3.11393 D88 0.01749 0.00000 -0.00001 0.00000 -0.00001 0.01748 D89 3.14012 0.00000 -0.00001 0.00000 -0.00001 3.14011 D90 0.00202 0.00000 -0.00001 0.00000 -0.00001 0.00201 D91 0.00864 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12945 0.00000 0.00000 0.00000 0.00001 -3.12944 D93 3.13952 0.00000 0.00002 0.00000 0.00002 3.13954 D94 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D95 -0.00557 0.00000 0.00002 0.00000 0.00001 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00014 0.00000 -0.00001 0.00000 -0.00001 -0.00015 D98 -3.13651 0.00000 -0.00003 0.00000 -0.00003 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00282 0.00000 -0.00001 0.00000 -0.00001 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02492 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00001 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00001 0.00000 0.00001 3.13225 D105 -0.02622 0.00000 0.00002 0.00000 0.00002 -0.02620 D106 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-0.00001 0.00000 -0.00001 -3.13967 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-5.732808D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988499 7.925181 6.666761 2 9 0 -2.032090 10.800158 2.837373 3 9 0 2.387640 9.510121 -0.021462 4 8 0 1.075918 8.398697 4.442613 5 7 0 1.120326 11.153829 5.092944 6 7 0 2.125789 10.890958 5.957503 7 7 0 2.739721 12.499714 4.489640 8 7 0 -0.505157 7.357803 6.483474 9 7 0 3.779304 4.284755 11.994626 10 6 0 3.068365 11.722582 5.555551 11 6 0 1.508200 12.107782 4.225946 12 6 0 -0.107255 10.392684 5.135209 13 6 0 -0.066054 9.168022 4.179967 14 6 0 -1.360493 8.308934 4.362935 15 6 0 -1.357673 7.090944 3.428104 16 6 0 -1.491111 7.853089 5.792528 17 6 0 -2.205359 7.240724 8.035384 18 6 0 -0.886385 7.012517 7.763413 19 6 0 2.993005 4.749989 11.280898 20 6 0 0.113072 6.438019 8.683204 21 6 0 -0.104037 6.415745 10.065689 22 6 0 0.834622 5.860851 10.920555 23 6 0 2.016605 5.324450 10.398239 24 6 0 2.249150 5.351224 9.019388 25 6 0 1.301623 5.904926 8.172558 26 6 0 0.048617 9.657473 2.738920 27 6 0 1.174554 9.344552 1.979865 28 6 0 1.292228 9.826355 0.686056 29 6 0 0.322375 10.622756 0.099411 30 6 0 -0.806472 10.941925 0.845697 31 6 0 -0.921981 10.458225 2.137356 32 1 0 4.026174 11.775239 6.052840 33 1 0 0.868643 12.478518 3.437730 34 1 0 0.945603 7.984825 5.312585 35 1 0 -2.220453 8.939510 4.125047 36 1 0 -2.753209 7.027942 8.941058 37 1 0 -1.004634 6.851773 10.484433 38 1 0 0.662272 5.848827 11.990679 39 1 0 3.167267 4.937618 8.618022 40 1 0 1.476136 5.923241 7.103267 41 1 0 1.956080 8.733253 2.410518 42 1 0 0.450905 10.982970 -0.913996 43 1 0 -1.596984 11.561101 0.438674 44 1 0 -0.943549 11.046104 4.882731 45 1 0 -0.223650 10.055668 6.165874 46 1 0 -0.469841 6.482159 3.610085 47 1 0 -2.246583 6.478268 3.596315 48 1 0 -1.352089 7.411008 2.383749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883074 0.000000 3 F 8.726238 5.419515 0.000000 4 O 4.657310 4.243056 4.783706 0.000000 5 N 5.457427 3.892352 5.519512 2.831193 0.000000 6 N 5.954395 5.199174 6.141930 3.099755 1.351858 7 N 7.647138 5.328100 5.423252 4.425922 2.190393 8 N 2.553919 5.241696 7.437401 2.783590 4.357245 9 N 9.351044 12.652196 13.176781 9.014750 10.093937 10 C 7.234684 5.852691 6.038332 4.031958 2.081428 11 C 6.608482 4.021401 5.055861 3.740470 1.346164 12 C 4.090940 3.025073 5.796091 2.419829 1.445020 13 C 4.033545 2.886472 4.877464 1.401765 2.486856 14 C 2.846977 2.997429 5.891884 2.439366 3.844582 15 C 3.720812 3.816028 5.637313 2.943096 5.041747 16 C 1.735411 4.208421 7.182823 2.951203 4.266604 17 C 1.718988 6.302294 9.547699 5.001568 5.918659 18 C 2.540569 6.318602 8.806904 4.098761 5.320598 19 C 8.194541 11.539031 12.278789 7.984387 9.099828 20 C 3.987160 7.602876 9.506981 4.770110 6.011938 21 C 4.706510 8.671160 10.841321 6.078106 6.976869 22 C 6.080500 9.897101 11.638590 6.961510 7.877709 23 C 6.763047 10.175558 11.235109 6.767966 7.932914 24 C 6.292303 9.286398 9.952516 5.622316 7.096579 25 C 4.975340 7.971269 9.017695 4.492474 6.088339 26 C 5.258598 2.375871 3.621111 2.354238 2.988155 27 C 6.427489 3.624454 2.346125 2.639981 3.601067 28 C 7.596573 4.077689 1.341832 4.024515 4.605692 29 C 7.833829 3.615441 2.349018 4.937375 5.084696 30 C 6.909903 2.342864 3.606159 4.790533 4.668678 31 C 5.585903 1.356201 4.063618 3.680689 3.659287 32 H 8.025303 6.927667 6.686755 4.764228 3.122740 33 H 6.785062 3.404640 4.804658 4.206862 2.134918 34 H 4.161071 4.787424 5.732195 0.972175 3.181408 35 H 2.842370 2.270593 6.225243 3.355502 4.123208 36 H 2.456182 7.211421 10.626208 6.064420 6.843625 37 H 4.434248 8.667349 11.355535 6.574592 7.217431 38 H 6.781113 10.749803 12.675705 7.977859 8.713875 39 H 7.115224 9.737483 9.805931 5.812645 7.433533 40 H 4.912359 7.368162 8.028593 3.656109 5.614896 41 H 6.573998 4.512184 2.589265 2.239648 3.708515 42 H 8.868339 4.502383 2.591688 5.980165 6.046540 43 H 7.344746 2.553842 4.505050 5.759925 5.404801 44 H 4.135788 2.329999 6.124310 3.358677 2.077348 45 H 3.526224 3.860523 6.737922 2.721040 2.040444 46 H 4.215355 4.656481 5.524661 2.599152 5.152863 47 H 3.474426 4.393259 6.614866 3.929794 5.952885 48 H 4.613719 3.486333 4.917000 3.333117 5.240351 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436406 6.398738 0.000000 9 N 9.100708 11.175469 7.627125 0.000000 10 C 1.319702 1.359452 5.716852 9.863488 0.000000 11 C 2.204624 1.319010 5.631370 11.256556 2.085747 12 C 2.431241 3.600223 3.344645 9.973152 3.468412 13 C 3.306405 4.366742 2.962406 9.985088 4.271134 14 C 4.622084 5.864337 2.476476 10.042621 5.717527 15 C 5.742167 6.868063 3.183282 10.375381 6.750401 16 C 4.726291 6.417833 1.301853 8.886862 5.984810 17 C 6.033294 8.042580 2.304955 7.760769 7.351788 18 C 5.232285 7.346807 1.379421 6.863855 6.534479 19 C 8.173255 10.307452 6.484837 1.159361 9.022324 20 C 5.595457 7.824923 2.463133 5.389185 6.814879 21 C 6.471232 8.728915 3.725673 4.831382 7.652973 22 C 7.183382 9.437191 4.870684 3.508399 8.254257 23 C 7.121661 9.323028 5.081259 2.595482 8.092831 24 C 6.330798 8.477039 4.247756 3.511520 7.298183 25 C 5.517810 7.689164 2.868504 4.834466 6.619307 26 C 4.024352 4.287819 4.429090 11.333677 4.617030 27 C 4.372393 4.324785 5.201066 11.518755 4.693301 28 C 5.442092 4.869223 6.552435 12.836614 5.519269 29 C 6.135265 5.351695 7.218101 13.914624 6.206411 30 C 5.893328 5.317942 6.687394 13.771197 6.148700 31 C 4.906086 4.807179 5.354913 12.545102 5.404213 32 H 2.098215 2.150214 6.342881 9.564158 1.080494 33 H 3.232649 2.146600 6.114376 12.199597 3.145692 34 H 3.202244 4.927506 1.966937 8.146782 4.305343 35 H 5.104495 6.116478 3.317562 10.935910 6.145196 36 H 6.901385 8.940229 3.346979 7.715121 8.209264 37 H 6.826980 9.047485 4.063646 5.635276 8.037909 38 H 7.997761 10.237953 5.828311 3.487438 9.038869 39 H 6.603430 8.626217 4.888792 3.493176 7.444746 40 H 5.139361 7.188720 2.523417 5.649302 6.209909 41 H 4.155189 4.372993 4.953637 10.722332 4.479342 42 H 7.073274 6.061227 8.293277 14.919010 7.018060 43 H 6.690711 6.008188 7.443078 14.676162 6.926326 44 H 3.255771 3.979194 4.044518 10.890374 4.123805 45 H 2.502197 4.191025 2.731042 9.126962 3.740115 46 H 5.628958 6.876472 3.004058 9.653204 6.615570 47 H 6.645651 7.868867 3.484514 10.566667 7.719463 48 H 6.080905 6.860948 4.186629 11.334620 6.941932 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335052 1.553699 0.000000 14 C 4.762291 2.551280 1.564316 0.000000 15 C 5.832533 3.921638 2.558874 1.535388 0.000000 16 C 5.436217 2.965918 2.521942 1.506184 2.487804 17 C 7.210450 4.769477 4.812000 3.916854 4.687007 18 C 6.649018 4.352015 4.261483 3.669976 4.361556 19 C 10.301170 8.900625 8.905059 8.915001 9.277653 20 C 7.345729 5.317537 5.269170 4.933198 5.495951 21 C 8.312712 6.334485 6.497553 6.138749 6.788596 22 C 9.181266 7.409108 7.562019 7.335804 7.902918 23 C 9.185274 7.609025 7.601146 7.532385 7.942860 24 C 8.317281 6.786444 6.583928 6.592429 6.877373 25 C 7.354851 5.599143 5.334709 5.232527 5.566717 26 C 3.216464 2.511381 1.526214 2.538027 3.006610 27 C 3.576540 3.563398 2.531940 3.630150 3.686234 28 C 4.216916 4.698324 3.806015 4.781103 4.692897 29 C 4.543102 5.059325 4.349490 5.134536 5.135802 30 C 4.259462 4.380694 3.848676 4.428380 4.669337 31 C 3.604029 3.107281 2.563102 3.124892 3.632416 32 H 3.128628 4.454070 5.201111 6.624744 7.603793 33 H 1.080631 2.860859 3.519084 4.817726 5.829454 34 H 4.300706 2.633963 1.925157 2.514948 3.107310 35 H 4.893974 2.756401 2.167180 1.092588 2.155763 36 H 8.136133 5.727744 5.871008 4.953766 5.687192 37 H 8.550358 6.477465 6.781758 6.302594 7.069202 38 H 10.009055 8.260526 8.517907 8.265965 8.884859 39 H 8.570535 7.253291 6.931595 7.069097 7.214370 40 H 6.821183 5.133839 4.631699 4.609491 4.785481 41 H 3.857956 3.799343 2.721948 3.871904 3.835834 42 H 5.366757 6.103512 5.432287 6.186892 6.105133 43 H 4.927927 5.063786 4.697643 5.102191 5.382961 44 H 2.751291 1.090912 2.188850 2.817114 4.234469 45 H 3.312672 1.090596 2.180958 2.755736 4.191776 46 H 5.994961 4.213036 2.775188 2.167291 1.091779 47 H 6.796047 4.718853 3.511429 2.173522 1.092624 48 H 5.799537 4.243882 2.822656 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736843 6.615142 5.704507 0.000000 20 C 3.596087 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036162 2.503733 3.720638 1.399606 22 C 5.972831 4.412453 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937724 3.764166 2.455449 2.420118 25 C 4.154425 3.755275 2.486270 3.722422 1.399143 26 C 3.866664 6.242886 5.754612 10.281936 6.760441 27 C 4.885348 7.247013 6.567746 10.532140 7.383050 28 C 6.141402 8.539978 7.921681 11.870670 8.765022 29 C 6.585694 8.989285 8.557562 12.909194 9.551824 30 C 5.872033 8.206544 7.956220 12.714933 9.086102 31 C 4.524480 6.840037 6.597476 11.468018 7.751227 32 H 6.774323 7.957657 7.052859 8.817832 7.121594 33 H 5.701588 7.617243 7.188103 11.214203 8.035765 34 H 2.487022 4.230352 3.210627 7.090612 3.800893 35 H 2.119610 4.263431 4.327904 9.794817 5.699088 36 H 3.490988 1.079658 2.207287 6.609304 2.937698 37 H 4.822165 2.755152 2.728327 4.586172 2.159835 38 H 6.860846 5.079867 4.649977 2.672742 3.404138 39 H 6.179310 5.874425 4.633320 2.675160 3.403462 40 H 3.774507 4.019702 2.683994 4.596739 2.149219 41 H 4.908748 7.154323 6.300320 9.778816 6.929024 42 H 7.651473 10.057412 9.635885 13.929385 10.624357 43 H 6.513395 8.760467 8.651380 13.601951 9.856092 44 H 3.364951 5.100225 4.956957 9.801738 6.065846 45 H 2.568501 3.917415 3.500302 8.041179 4.420149 46 H 2.772273 4.813596 4.207722 8.592618 5.106689 47 H 2.698930 4.504262 4.415911 9.460077 5.607677 48 H 3.440136 5.718220 5.414468 10.252810 6.540378 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013343 9.053801 9.017385 7.926564 6.721314 27 C 8.694438 9.601441 9.366925 8.164331 7.084957 28 C 10.077665 10.985427 10.729323 9.507204 8.451356 29 C 10.826240 11.833651 11.705055 10.538857 9.401731 30 C 10.295046 11.402336 11.435770 10.363493 9.137741 31 C 8.936954 10.068073 10.160370 9.137828 7.880394 32 H 7.866751 8.298231 8.033276 7.295628 6.810062 33 H 9.035107 9.989361 10.047247 9.157457 8.112840 34 H 5.114269 5.997742 5.838537 4.730272 3.554177 35 H 6.792631 8.061672 8.388937 7.537090 6.164096 36 H 2.942396 4.260639 5.270331 5.276468 4.277081 37 H 1.084686 2.134243 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259332 9.051469 8.684888 7.429749 6.452043 42 H 11.904662 12.901160 12.745074 11.559514 10.443932 43 H 11.017395 12.176838 12.294176 11.268716 10.010355 44 H 7.000575 8.155002 8.480605 7.728966 6.503497 45 H 5.335907 6.428329 6.731721 6.032336 4.856119 46 H 6.466301 7.451887 7.321320 6.158935 4.928229 47 H 6.815220 7.969914 8.110008 7.133832 5.818977 48 H 7.846042 8.947723 8.940574 7.825812 6.543758 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786109 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593564 5.534356 6.330480 7.105607 7.152847 33 H 3.019780 3.469970 3.845140 3.858320 3.447574 34 H 3.197826 3.606702 4.991609 5.875736 5.636248 35 H 2.754179 4.036327 4.995206 5.050251 4.094281 36 H 7.295971 8.321791 9.609461 10.027793 9.200213 37 H 8.305076 9.126362 10.494376 11.127891 10.472528 38 H 10.023842 10.615975 12.000503 12.818275 12.341292 39 H 8.158851 8.213227 9.504294 10.629249 10.594873 40 H 5.918600 6.168109 7.513236 8.512967 8.339944 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906734 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740185 3.975961 4.909029 4.966079 4.040703 45 H 3.460738 4.470272 5.690244 6.117328 5.424889 46 H 3.333219 3.681704 4.778962 5.486071 5.257820 47 H 4.013778 4.746859 5.674722 6.000388 5.437283 48 H 2.671092 3.207123 3.963392 4.282214 3.889817 31 32 33 34 35 31 C 0.000000 32 H 6.445912 0.000000 33 H 2.996480 4.159735 0.000000 34 H 4.437078 4.940155 4.869731 0.000000 35 H 2.818410 7.125875 4.747578 3.513629 0.000000 36 H 7.836491 8.765766 8.550626 5.269028 5.208828 37 H 9.093241 8.317967 9.210073 5.642273 6.802842 38 H 10.992924 9.038591 10.823508 7.017101 8.929200 39 H 9.444473 7.353294 9.433146 5.014695 8.076478 40 H 7.139840 6.469310 7.535042 2.781750 5.624273 41 H 3.366510 5.177400 4.032951 3.162784 4.519467 42 H 3.386875 7.870644 4.620464 6.928486 6.058369 43 H 2.134827 7.948875 3.989400 6.558164 4.566267 44 H 2.807694 5.157416 2.724680 3.622858 2.577267 45 H 4.108366 4.585925 3.808684 2.526588 3.065617 46 H 4.264090 7.361922 6.146345 2.675816 3.060784 47 H 4.441080 8.569708 6.762601 3.924965 2.517529 48 H 3.087271 7.838013 5.632245 3.766528 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338922 0.000000 38 H 4.728215 2.460336 0.000000 39 H 6.286958 4.955022 4.298850 0.000000 40 H 4.741856 4.295193 4.955271 2.475047 0.000000 41 H 8.230033 8.803063 10.088277 7.376105 5.490756 42 H 11.091919 12.211043 13.890095 11.609662 9.535641 43 H 9.704479 11.110622 13.083697 11.552936 9.254530 44 H 5.990869 6.998229 8.950602 8.256198 6.085177 45 H 4.823633 5.433676 7.239525 6.611034 4.565625 46 H 5.825025 6.905019 8.480398 6.379153 4.037516 47 H 5.396767 7.009146 8.906345 7.543269 5.144454 48 H 6.716262 8.127395 9.939374 8.087545 5.699662 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457462 5.962427 4.521265 0.000000 45 H 4.539021 7.172132 6.078914 1.773605 0.000000 46 H 3.520153 6.447664 6.092942 4.761682 4.400299 47 H 4.914616 6.921826 6.018959 4.921167 4.846925 48 H 3.562728 5.185058 4.589833 4.430094 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329302 0.0729431 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5981768057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5557268577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000034 0.000012 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3080 1616. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2788 370. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000000041 0.000000099 0.000000112 2 9 0.000000159 0.000000903 0.000000660 3 9 -0.000000197 0.000000896 0.000000107 4 8 -0.000000088 0.000000137 -0.000000071 5 7 0.000000261 0.000000000 0.000000453 6 7 0.000000432 -0.000000369 0.000000467 7 7 0.000000383 -0.000000144 0.000000694 8 7 -0.000000029 0.000000007 -0.000000209 9 7 -0.000000114 -0.000001790 -0.000001082 10 6 0.000000463 -0.000000461 0.000000622 11 6 0.000000344 0.000000221 0.000000613 12 6 0.000000261 0.000000189 0.000000262 13 6 -0.000000026 0.000000276 0.000000103 14 6 -0.000000039 0.000000540 -0.000000013 15 6 -0.000000290 0.000000699 -0.000000157 16 6 -0.000000039 0.000000153 -0.000000106 17 6 -0.000000099 -0.000000226 -0.000000114 18 6 -0.000000117 -0.000000338 -0.000000244 19 6 -0.000000263 -0.000001700 -0.000000985 20 6 -0.000000114 -0.000000602 -0.000000447 21 6 -0.000000039 -0.000000877 -0.000000432 22 6 0.000000006 -0.000001278 -0.000000571 23 6 -0.000000073 -0.000001300 -0.000000806 24 6 -0.000000252 -0.000000964 -0.000000834 25 6 -0.000000057 -0.000000774 -0.000000586 26 6 0.000000083 0.000000498 0.000000271 27 6 -0.000000132 0.000000655 0.000000167 28 6 -0.000000107 0.000000944 0.000000228 29 6 0.000000037 0.000001095 0.000000445 30 6 0.000000015 0.000001183 0.000000618 31 6 0.000000014 0.000000838 0.000000457 32 1 0.000000527 -0.000000645 0.000000498 33 1 0.000000454 0.000000332 0.000000875 34 1 -0.000000063 -0.000000064 -0.000000189 35 1 -0.000000014 0.000000597 0.000000219 36 1 -0.000000017 -0.000000370 -0.000000135 37 1 0.000000039 -0.000000891 -0.000000261 38 1 0.000000009 -0.000001453 -0.000000596 39 1 -0.000000366 -0.000001017 -0.000000910 40 1 -0.000000294 -0.000000522 -0.000000645 41 1 -0.000000192 0.000000451 -0.000000059 42 1 -0.000000036 0.000001344 0.000000519 43 1 0.000000118 0.000001330 0.000000786 44 1 0.000000226 0.000000277 0.000000632 45 1 0.000000268 -0.000000068 0.000000447 46 1 -0.000000394 0.000000525 -0.000000400 47 1 -0.000000372 0.000000755 -0.000000280 48 1 -0.000000318 0.000000910 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000175 RMS 0.000000048 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 DE= -4.12D-10 DEPred=-5.73D-10 R= 7.19D-01 Trust test= 7.19D-01 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00005 0.00006 0.00135 0.00340 0.00515 Eigenvalues --- 0.00591 0.00811 0.00867 0.00998 0.01136 Eigenvalues --- 0.01464 0.01576 0.01626 0.01768 0.01811 Eigenvalues --- 0.01874 0.01990 0.02023 0.02036 0.02076 Eigenvalues --- 0.02118 0.02192 0.02262 0.02297 0.02368 Eigenvalues --- 0.02433 0.02465 0.02495 0.02683 0.02921 Eigenvalues --- 0.03065 0.03222 0.03709 0.03971 0.04231 Eigenvalues --- 0.04389 0.04708 0.04947 0.05220 0.05341 Eigenvalues --- 0.05416 0.05476 0.05865 0.06047 0.06727 Eigenvalues --- 0.06889 0.07964 0.08247 0.08757 0.09918 Eigenvalues --- 0.10370 0.11681 0.12498 0.13261 0.13536 Eigenvalues --- 0.14099 0.14432 0.14572 0.14662 0.15155 Eigenvalues --- 0.15290 0.15550 0.15681 0.15855 0.16087 Eigenvalues --- 0.16197 0.16823 0.17451 0.18224 0.18303 Eigenvalues --- 0.19416 0.19702 0.20254 0.20671 0.21109 Eigenvalues --- 0.21551 0.22337 0.22518 0.22776 0.22985 Eigenvalues --- 0.23425 0.24047 0.25025 0.26092 0.26336 Eigenvalues --- 0.26679 0.27487 0.28396 0.29147 0.29887 Eigenvalues --- 0.30251 0.30884 0.31451 0.31940 0.32266 Eigenvalues --- 0.33024 0.33230 0.33795 0.34167 0.34437 Eigenvalues --- 0.34780 0.34927 0.35173 0.35332 0.35429 Eigenvalues --- 0.35611 0.35759 0.35953 0.36117 0.36362 Eigenvalues --- 0.36614 0.37460 0.37639 0.38276 0.39356 Eigenvalues --- 0.40253 0.40662 0.41027 0.42156 0.43095 Eigenvalues --- 0.44649 0.45752 0.46280 0.47040 0.47811 Eigenvalues --- 0.47814 0.48010 0.49030 0.49587 0.50695 Eigenvalues --- 0.51509 0.52966 0.54050 0.54680 0.57668 Eigenvalues --- 0.59548 0.64482 1.25933 Eigenvalue 1 is 4.97D-05 Eigenvector: D15 D14 D16 D12 D13 1 0.32927 0.32100 0.30530 0.28384 0.27281 D76 D74 D75 D9 D73 1 -0.26042 -0.25301 -0.24369 -0.23724 -0.23628 Eigenvalue 2 is 5.74D-05 Eigenvector: D65 D66 D58 D67 D57 1 0.23317 0.21429 -0.21252 0.21175 -0.20273 D63 D61 D59 D68 D60 1 0.19513 -0.19480 -0.19452 0.19288 -0.18500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 262 261 260 259 258 RFO step: Lambda=-1.44776299D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.97469 0.02122 0.19536 0.03296 -0.22423 Iteration 1 RMS(Cart)= 0.00012845 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00001 0.00001 3.24843 R3 2.56285 0.00000 0.00000 -0.00001 -0.00001 2.56284 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00001 0.00001 2.64896 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 -0.00002 -0.00002 2.54387 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73068 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 -0.00001 -0.00001 2.46013 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04185 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 -0.00001 -0.00001 2.93606 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 -0.00001 -0.00001 2.06092 R21 2.95613 0.00000 0.00000 0.00002 0.00002 2.95614 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 -0.00001 -0.00001 2.90146 R24 2.84628 0.00000 0.00000 0.00001 0.00001 2.84628 R25 2.06469 0.00000 0.00000 0.00001 0.00001 2.06470 R26 2.06316 0.00000 0.00000 -0.00001 -0.00001 2.06315 R27 2.06476 0.00000 0.00000 0.00001 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00001 0.00001 2.58123 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00001 0.00001 2.78694 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64399 R35 2.61833 0.00000 0.00000 -0.00001 -0.00001 2.61832 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00001 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 -0.00001 -0.00001 2.61950 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00002 0.00002 2.63559 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61780 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 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0.00130 D123 -0.00869 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13967 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 0.000630 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-3.884780D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988470 7.925033 6.666692 2 9 0 -2.032117 10.800139 2.837389 3 9 0 2.387605 9.510206 -0.021498 4 8 0 1.075985 8.398789 4.442622 5 7 0 1.120303 11.153908 5.092940 6 7 0 2.125873 10.890916 5.957336 7 7 0 2.739668 12.499792 4.489546 8 7 0 -0.505084 7.357823 6.483492 9 7 0 3.779108 4.284567 11.994762 10 6 0 3.068429 11.722544 5.555346 11 6 0 1.508096 12.107924 4.225989 12 6 0 -0.107251 10.392731 5.135235 13 6 0 -0.066015 9.168086 4.179979 14 6 0 -1.360425 8.308935 4.362938 15 6 0 -1.357548 7.090964 3.428086 16 6 0 -1.491044 7.853047 5.792520 17 6 0 -2.205336 7.240631 8.035352 18 6 0 -0.886333 7.012507 7.763413 19 6 0 2.992874 4.749868 11.281009 20 6 0 0.113104 6.438025 8.683243 21 6 0 -0.104007 6.415861 10.065730 22 6 0 0.834602 5.860925 10.920615 23 6 0 2.016530 5.324373 10.398317 24 6 0 2.249074 5.351050 9.019465 25 6 0 1.301608 5.904814 8.172616 26 6 0 0.048641 9.657533 2.738930 27 6 0 1.174568 9.344632 1.979858 28 6 0 1.292197 9.826424 0.686038 29 6 0 0.322300 10.622754 0.099388 30 6 0 -0.806547 10.941898 0.845690 31 6 0 -0.922004 10.458246 2.137369 32 1 0 4.026316 11.775108 6.052506 33 1 0 0.868435 12.478777 3.437911 34 1 0 0.945658 7.984887 5.312577 35 1 0 -2.220416 8.939477 4.125045 36 1 0 -2.753191 7.027806 8.941016 37 1 0 -1.004573 6.851984 10.484446 38 1 0 0.662253 5.848996 11.990742 39 1 0 3.167153 4.937346 8.618111 40 1 0 1.476121 5.923080 7.103321 41 1 0 1.956115 8.733349 2.410492 42 1 0 0.450772 10.982916 -0.914042 43 1 0 -1.597098 11.561014 0.438655 44 1 0 -0.943575 11.046120 4.882782 45 1 0 -0.223619 10.055688 6.165892 46 1 0 -0.469653 6.482264 3.610017 47 1 0 -2.246394 6.478207 3.596348 48 1 0 -1.352052 7.411042 2.383736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883073 0.000000 3 F 8.726216 5.419512 0.000000 4 O 4.657330 4.243059 4.783718 0.000000 5 N 5.457504 3.892354 5.519537 2.831176 0.000000 6 N 5.954507 5.199153 6.141769 3.099568 1.351857 7 N 7.647219 5.328075 5.423199 4.425863 2.190395 8 N 2.553918 5.241702 7.437425 2.783620 4.357267 9 N 9.351013 12.652292 13.177029 9.014906 10.094168 10 C 7.234791 5.852665 6.038141 4.031791 2.081432 11 C 6.608534 4.021396 5.055969 3.740499 1.346155 12 C 4.091005 3.025093 5.796124 2.419827 1.445015 13 C 4.033567 2.886469 4.877469 1.401771 2.486833 14 C 2.846963 2.997427 5.891863 2.439367 3.844579 15 C 3.720772 3.816012 5.637245 2.943088 5.041726 16 C 1.735409 4.208433 7.182820 2.951219 4.266641 17 C 1.718993 6.302294 9.547717 5.001610 5.918732 18 C 2.540567 6.318599 8.806930 4.098795 5.320641 19 C 8.194515 11.539109 12.279000 7.984525 9.100025 20 C 3.987159 7.602896 9.507059 4.770179 6.012011 21 C 4.706505 8.671125 10.841368 6.078136 6.976866 22 C 6.080484 9.897093 11.638682 6.961567 7.877759 23 C 6.763024 10.175618 11.235277 6.768085 7.933078 24 C 6.292281 9.286508 9.952727 5.622485 7.096822 25 C 4.975325 7.971360 9.017856 4.492624 6.088535 26 C 5.258604 2.375878 3.621107 2.354238 2.988137 27 C 6.427485 3.624458 2.346124 2.639989 3.601070 28 C 7.596553 4.077683 1.341834 4.024526 4.605708 29 C 7.833797 3.615439 2.349013 4.937382 5.084732 30 C 6.909872 2.342859 3.606156 4.790537 4.668708 31 C 5.585894 1.356197 4.063619 3.680694 3.659284 32 H 8.025430 6.927637 6.686455 4.764002 3.122750 33 H 6.785082 3.404652 4.804977 4.206997 2.134909 34 H 4.161078 4.787416 5.732205 0.972175 3.181421 35 H 2.842353 2.270590 6.225224 3.355512 4.123219 36 H 2.456200 7.211428 10.626229 6.064464 6.843709 37 H 4.434245 8.667251 11.355521 6.574570 7.217339 38 H 6.781093 10.749759 12.675772 7.977890 8.713872 39 H 7.115195 9.737633 9.806202 5.812855 7.433846 40 H 4.912335 7.368284 8.028781 3.656305 5.615140 41 H 6.574005 4.512191 2.589259 2.239668 3.708533 42 H 8.868290 4.502376 2.591685 5.980171 6.046598 43 H 7.344707 2.553840 4.505043 5.759929 5.404847 44 H 4.135834 2.330035 6.124357 3.358679 2.077349 45 H 3.526315 3.860545 6.737940 2.721019 2.040450 46 H 4.215363 4.656425 5.524514 2.599095 5.152793 47 H 3.474333 4.393294 6.614815 3.929760 5.952867 48 H 4.613650 3.486298 4.916978 3.333169 5.240360 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436386 6.398756 0.000000 9 N 9.100964 11.175805 7.627142 0.000000 10 C 1.319702 1.359458 5.716838 9.863805 0.000000 11 C 2.204614 1.319012 5.631401 11.256831 2.085748 12 C 2.431231 3.600218 3.344658 9.973293 3.468406 13 C 3.306284 4.366687 2.962432 9.985217 4.271022 14 C 4.622013 5.864305 2.476484 10.042663 5.717456 15 C 5.742035 6.867990 3.183303 10.375405 6.750262 16 C 4.726298 6.417858 1.301847 8.886864 5.984818 17 C 6.033415 8.042672 2.304964 7.760722 7.351909 18 C 5.232337 7.346862 1.379417 6.863841 6.534535 19 C 8.173472 10.307735 6.484852 1.159359 9.022591 20 C 5.595538 7.825021 2.463146 5.389167 6.814971 21 C 6.471273 8.728948 3.725665 4.831373 7.653025 22 C 7.183476 9.437292 4.870680 3.508392 8.254373 23 C 7.121845 9.323258 5.081271 2.595479 8.093050 24 C 6.331028 8.477343 4.247785 3.511522 7.298451 25 C 5.517978 7.689392 2.868538 4.834461 6.619497 26 C 4.024210 4.287740 4.429111 11.333825 4.616881 27 C 4.372220 4.324708 5.201092 11.518949 4.693111 28 C 5.441943 4.869161 6.552456 12.836827 5.519096 29 C 6.135173 5.351675 7.218111 13.914814 6.206306 30 C 5.893269 5.317928 6.687398 13.771350 6.148635 31 C 4.906007 4.807129 5.354926 12.545237 5.404125 32 H 2.098222 2.150227 6.342850 9.564503 1.080500 33 H 3.232639 2.146600 6.114433 12.199869 3.145694 34 H 3.202129 4.927496 1.966952 8.146926 4.305250 35 H 5.104473 6.116465 3.317569 10.935946 6.145170 36 H 6.901538 8.940342 3.346986 7.715028 8.209420 37 H 6.826960 9.047425 4.063618 5.635272 8.037893 38 H 7.997820 10.238002 5.828296 3.487440 9.038947 39 H 6.603710 8.626609 4.888827 3.493190 7.445078 40 H 5.139538 7.188985 2.523459 5.649307 6.210109 41 H 4.155000 4.372929 4.953676 10.722556 4.479134 42 H 7.073208 6.061247 8.293279 14.919213 7.017988 43 H 6.690694 6.008208 7.443075 14.676303 6.926309 44 H 3.255805 3.979206 4.044513 10.890482 4.123841 45 H 2.502241 4.191044 2.731038 9.127069 3.740154 46 H 5.628755 6.876333 3.004117 9.653279 6.615351 47 H 6.645524 7.868806 3.484464 10.566555 7.719332 48 H 6.080798 6.860903 4.186668 11.334702 6.941816 11 12 13 14 15 11 C 0.000000 12 C 2.525463 0.000000 13 C 3.335055 1.553695 0.000000 14 C 4.762298 2.551292 1.564324 0.000000 15 C 5.832534 3.921640 2.558874 1.535385 0.000000 16 C 5.436252 2.965957 2.521968 1.506188 2.487799 17 C 7.210504 4.769525 4.812034 3.916857 4.687008 18 C 6.649055 4.352034 4.261507 3.669975 4.361566 19 C 10.301401 8.900743 8.905172 8.915037 9.277678 20 C 7.345807 5.317577 5.269222 4.933217 5.495982 21 C 8.312703 6.334453 6.497557 6.138742 6.788626 22 C 9.181319 7.409115 7.562050 7.335805 7.902943 23 C 9.185462 7.609122 7.601241 7.532413 7.942882 24 C 8.317560 6.786609 6.584073 6.592481 6.877393 25 C 7.355071 5.599283 5.334837 5.232577 5.566742 26 C 3.216484 2.511393 1.526214 2.538028 3.006589 27 C 3.576608 3.563422 2.531945 3.630141 3.686190 28 C 4.217002 4.698352 3.806018 4.781084 4.692836 29 C 4.543201 5.059365 4.349491 5.134508 5.135724 30 C 4.259532 4.380730 3.848673 4.428353 4.669268 31 C 3.604047 3.107300 2.563101 3.124885 3.632387 32 H 3.128636 4.454069 5.200971 6.624649 7.603603 33 H 1.080632 2.860850 3.519167 4.817788 5.829548 34 H 4.300750 2.633967 1.925155 2.514923 3.107275 35 H 4.893982 2.756429 2.167193 1.092594 2.155758 36 H 8.136193 5.727799 5.871046 4.953775 5.687196 37 H 8.550245 6.477355 6.781705 6.302555 7.069223 38 H 10.009047 8.260487 8.517907 8.265949 8.884883 39 H 8.570904 7.253508 6.931778 7.069163 7.214385 40 H 6.821463 5.134025 4.631865 4.609554 4.785497 41 H 3.858045 3.799376 2.721965 3.871900 3.835791 42 H 5.366889 6.103561 5.432286 6.186851 6.105030 43 H 4.928006 5.063831 4.697640 5.102159 5.382883 44 H 2.751272 1.090911 2.188848 2.817124 4.234475 45 H 3.312662 1.090593 2.180946 2.755743 4.191774 46 H 5.994911 4.213001 2.775143 2.167277 1.091774 47 H 6.796055 4.718856 3.511428 2.173515 1.092626 48 H 5.799573 4.243907 2.822691 2.173367 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432192 0.000000 18 C 2.226342 1.365928 0.000000 19 C 7.736844 6.615102 5.704495 0.000000 20 C 3.596089 2.537539 1.474785 4.229815 0.000000 21 C 4.716958 3.036159 2.503734 3.720633 1.399606 22 C 5.972816 4.412432 3.775670 2.454072 2.420628 23 C 6.317487 5.203826 4.268388 1.436122 2.793695 24 C 5.537295 4.937688 3.764158 2.455451 2.420109 25 C 4.154440 3.755250 2.486266 3.722417 1.399141 26 C 3.866680 6.242909 5.754631 10.282063 6.760492 27 C 4.885356 7.247038 6.567772 10.532307 7.383118 28 C 6.141401 8.539992 7.921701 11.870852 8.765089 29 C 6.585685 8.989283 8.557567 12.909353 9.551873 30 C 5.872024 8.206535 7.956216 12.715059 9.086136 31 C 4.524489 6.840043 6.597481 11.468130 7.751264 32 H 6.774320 7.957804 7.052921 8.818120 7.121689 33 H 5.701640 7.617263 7.188135 11.214431 8.035840 34 H 2.487014 4.230387 3.210655 7.090742 3.800962 35 H 2.119620 4.263426 4.327899 9.794848 5.699101 36 H 3.490997 1.079661 2.207292 6.609223 2.937675 37 H 4.822131 2.755166 2.728327 4.586174 2.159837 38 H 6.860821 5.079845 4.649966 2.672751 3.404125 39 H 6.179326 5.874382 4.633309 2.675172 3.403453 40 H 3.774525 4.019669 2.683982 4.596743 2.149218 41 H 4.908763 7.154364 6.300363 9.779012 6.929113 42 H 7.651451 10.057398 9.635882 13.929553 10.624403 43 H 6.513381 8.760449 8.651369 13.602066 9.856117 44 H 3.364976 5.100244 4.956950 9.801823 6.065857 45 H 2.568540 3.917477 3.500316 8.041267 4.420173 46 H 2.772293 4.813658 4.207788 8.592696 5.106779 47 H 2.698872 4.504190 4.415843 9.459973 5.607615 48 H 3.440131 5.718207 5.414485 10.252888 6.540431 21 22 23 24 25 21 C 0.000000 22 C 1.385557 0.000000 23 C 2.408036 1.399156 0.000000 24 C 2.786662 2.423856 1.398579 0.000000 25 C 2.412634 2.787745 2.408687 1.386182 0.000000 26 C 8.013348 9.053836 9.017488 7.926716 6.721441 27 C 8.694468 9.601506 9.367061 8.164515 7.085106 28 C 10.077695 10.985497 10.729468 9.507396 8.451506 29 C 10.826249 11.833699 11.705179 10.539027 9.401862 30 C 10.295033 11.402358 11.435867 10.363638 9.137854 31 C 8.936940 10.068090 10.160458 9.137966 7.880507 32 H 7.866833 8.298378 8.033511 7.295886 6.810231 33 H 9.035075 9.989393 10.047432 9.157750 8.113079 34 H 5.114303 5.997803 5.838652 4.730434 3.554324 35 H 6.792611 8.061662 8.388959 7.537141 6.164143 36 H 2.942386 4.260597 5.270261 5.276393 4.277025 37 H 1.084687 2.134246 3.386455 3.871071 3.400024 38 H 2.148060 1.083982 2.155252 3.405061 3.871689 39 H 3.870671 3.405190 2.154729 1.084022 2.148190 40 H 3.393450 3.871323 3.392270 2.143894 1.083595 41 H 8.259390 9.051564 8.685052 7.429959 6.452214 42 H 11.904670 12.901210 12.745203 11.559687 10.444060 43 H 11.017372 12.176850 12.294262 11.268850 10.010456 44 H 7.000509 8.154974 8.480669 7.729099 6.503605 45 H 5.335859 6.428317 6.731793 6.032471 4.856234 46 H 6.466401 7.451979 7.321397 6.158998 4.928298 47 H 6.815175 7.969847 8.109910 7.133716 5.818876 48 H 7.846084 8.947772 8.940641 7.825891 6.543834 26 27 28 29 30 26 C 0.000000 27 C 1.393488 0.000000 28 C 2.406100 1.385615 0.000000 29 C 2.823778 2.428194 1.385280 0.000000 30 C 2.442395 2.786111 2.382120 1.390364 0.000000 31 C 1.394693 2.379194 2.721810 2.393475 1.384083 32 H 5.593373 5.534089 6.330225 7.105440 7.152744 33 H 3.019943 3.470231 3.845433 3.858604 3.447778 34 H 3.197819 3.606705 4.991614 5.875735 5.636242 35 H 2.754186 4.036322 4.995187 5.050222 4.094251 36 H 7.295999 8.321820 9.609478 10.027795 9.200209 37 H 8.305022 9.126333 10.494343 11.127835 10.472451 38 H 10.023847 10.616012 12.000545 12.818293 12.341281 39 H 8.159048 8.213462 9.504542 10.629473 10.595068 40 H 5.918763 6.168291 7.513417 8.513126 8.340087 41 H 2.144865 1.081632 2.146937 3.402999 3.867634 42 H 3.906732 3.403310 2.146096 1.083172 2.163143 43 H 3.409246 3.869081 3.379057 2.163220 1.083491 44 H 2.740213 3.975998 4.909072 4.966139 4.040761 45 H 3.460740 4.470280 5.690259 6.117357 5.424917 46 H 3.333130 3.681580 4.778825 5.485924 5.257692 47 H 4.013785 4.746832 5.674689 6.000350 5.437262 48 H 2.671110 3.207132 3.963370 4.282148 3.889744 31 32 33 34 35 31 C 0.000000 32 H 6.445797 0.000000 33 H 2.996603 4.159744 0.000000 34 H 4.437073 4.940013 4.869845 0.000000 35 H 2.818402 7.125839 4.747611 3.513616 0.000000 36 H 7.836502 8.765961 8.550639 5.269065 5.208829 37 H 9.093164 8.317998 9.209919 5.642259 6.802784 38 H 10.992907 9.038715 10.823466 7.017138 8.929168 39 H 9.444658 7.353603 9.433545 5.014888 8.076546 40 H 7.139987 6.469462 7.535362 2.781942 5.624337 41 H 3.366517 5.177094 4.033221 3.162803 4.519469 42 H 3.386872 7.870507 4.620773 6.928483 6.058324 43 H 2.134825 7.948833 3.989572 6.558156 4.566230 44 H 2.807731 5.157470 2.724617 3.622855 2.577293 45 H 4.108380 4.585979 3.808651 2.526573 3.065646 46 H 4.264006 7.361637 6.146403 2.675760 3.060771 47 H 4.441097 8.569526 6.762700 3.924885 2.517547 48 H 3.087247 7.837844 5.632388 3.766548 2.474334 36 37 38 39 40 36 H 0.000000 37 H 2.338964 0.000000 38 H 4.728179 2.460330 0.000000 39 H 6.286872 4.955032 4.298868 0.000000 40 H 4.741795 4.295196 4.955275 2.475046 0.000000 41 H 8.230078 8.803064 10.088348 7.376367 5.490961 42 H 11.091909 12.210985 13.890115 11.609892 9.535795 43 H 9.704466 11.110534 13.083674 11.553119 9.254661 44 H 5.990895 6.998081 8.950524 8.256385 6.085332 45 H 4.823704 5.433555 7.239468 6.611213 4.565779 46 H 5.825093 6.905115 8.480495 6.379196 4.037561 47 H 5.396700 7.009116 8.906289 7.543132 5.144331 48 H 6.716247 8.127410 9.939415 8.087634 5.699744 41 42 43 44 45 41 H 0.000000 42 H 4.287089 0.000000 43 H 4.950672 2.521460 0.000000 44 H 4.457503 5.962497 4.521335 0.000000 45 H 4.539036 7.172170 6.078955 1.773602 0.000000 46 H 3.520028 6.447492 6.092812 4.761651 4.400272 47 H 4.914571 6.921758 6.018932 4.921187 4.846911 48 H 3.562749 5.184959 4.589733 4.430111 4.751023 46 47 48 46 H 0.000000 47 H 1.776798 0.000000 48 H 1.773420 1.772134 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329359 0.0729414 0.0654492 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5937989032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5513490866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000106 0.000017 -0.000055 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3610 3362. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3668. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 3660 3658. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0075 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000589 0.000000757 0.000004174 2 9 -0.000000846 0.000001988 0.000003192 3 9 -0.000000852 0.000001391 0.000000721 4 8 -0.000004247 0.000000759 -0.000000257 5 7 0.000002645 -0.000002381 0.000005494 6 7 0.000003014 -0.000001177 0.000004605 7 7 -0.000001152 -0.000002952 0.000005760 8 7 0.000005575 -0.000002218 0.000000496 9 7 0.000004291 -0.000002758 0.000002378 10 6 0.000000990 0.000000970 -0.000003494 11 6 0.000002204 0.000007633 -0.000005952 12 6 -0.000001509 -0.000001212 -0.000001967 13 6 -0.000000185 -0.000007784 0.000000122 14 6 -0.000001246 0.000003865 -0.000001515 15 6 -0.000003958 0.000000331 0.000000428 16 6 -0.000004270 0.000006786 -0.000006122 17 6 0.000006328 -0.000000695 -0.000004276 18 6 -0.000006306 -0.000001189 0.000008324 19 6 -0.000004540 -0.000002520 -0.000004488 20 6 -0.000004102 0.000002304 -0.000004789 21 6 -0.000002322 -0.000002190 -0.000005405 22 6 0.000003714 -0.000002022 0.000002154 23 6 -0.000001946 0.000000883 0.000001566 24 6 0.000004230 0.000000137 0.000001775 25 6 -0.000003260 -0.000000103 -0.000003499 26 6 -0.000006813 0.000005177 0.000000180 27 6 -0.000001404 0.000003139 -0.000000816 28 6 0.000004494 -0.000004815 0.000000275 29 6 -0.000004480 0.000002728 0.000000861 30 6 0.000000990 0.000001784 0.000000280 31 6 0.000005514 -0.000004551 -0.000000614 32 1 -0.000003871 -0.000000339 -0.000001044 33 1 0.000001320 -0.000000654 0.000000294 34 1 0.000002079 0.000000205 0.000000601 35 1 0.000003016 -0.000000966 0.000002460 36 1 0.000000110 -0.000000208 -0.000002416 37 1 0.000001447 -0.000000563 -0.000000580 38 1 0.000001789 -0.000002983 -0.000001304 39 1 -0.000000649 -0.000001487 0.000000277 40 1 -0.000000794 -0.000001321 0.000000652 41 1 0.000001134 0.000000371 0.000001247 42 1 0.000001101 0.000002667 -0.000000458 43 1 -0.000000606 0.000002051 0.000000795 44 1 0.000000444 0.000001331 0.000000091 45 1 0.000000518 0.000000006 0.000002589 46 1 0.000002117 -0.000002178 -0.000000668 47 1 0.000001054 0.000001382 -0.000001857 48 1 -0.000000170 0.000000620 -0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008324 RMS 0.000002952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000006701 RMS 0.000001741 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 DE= 2.52D-09 DEPred=-3.88D-11 R=-6.49D+01 Trust test=-6.49D+01 RLast= 6.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00008 0.00031 0.00180 0.00402 0.00446 Eigenvalues --- 0.00518 0.00612 0.00822 0.00880 0.01004 Eigenvalues --- 0.01448 0.01509 0.01566 0.01751 0.01809 Eigenvalues --- 0.01827 0.01944 0.02006 0.02022 0.02083 Eigenvalues --- 0.02107 0.02150 0.02272 0.02278 0.02290 Eigenvalues --- 0.02409 0.02443 0.02484 0.02574 0.02875 Eigenvalues --- 0.03001 0.03175 0.03494 0.04038 0.04410 Eigenvalues --- 0.04456 0.04669 0.05029 0.05183 0.05287 Eigenvalues --- 0.05385 0.05471 0.05668 0.06020 0.06173 Eigenvalues --- 0.06832 0.07512 0.07845 0.08863 0.09860 Eigenvalues --- 0.10479 0.11705 0.12072 0.12877 0.13420 Eigenvalues --- 0.13858 0.14315 0.14669 0.14997 0.15003 Eigenvalues --- 0.15308 0.15555 0.15612 0.15785 0.15997 Eigenvalues --- 0.16384 0.17236 0.17596 0.17950 0.18520 Eigenvalues --- 0.19210 0.19476 0.20398 0.20665 0.21040 Eigenvalues --- 0.21552 0.22082 0.22231 0.22687 0.22934 Eigenvalues --- 0.23328 0.23478 0.24724 0.26062 0.26585 Eigenvalues --- 0.26966 0.27221 0.27847 0.28979 0.29871 Eigenvalues --- 0.30158 0.30889 0.31324 0.32276 0.32673 Eigenvalues --- 0.33135 0.33250 0.33792 0.33891 0.34328 Eigenvalues --- 0.34590 0.34990 0.35049 0.35319 0.35377 Eigenvalues --- 0.35547 0.35728 0.35801 0.35992 0.36398 Eigenvalues --- 0.36726 0.37196 0.37671 0.38117 0.38878 Eigenvalues --- 0.39765 0.40691 0.41424 0.41997 0.43011 Eigenvalues --- 0.44288 0.44828 0.45901 0.46584 0.47326 Eigenvalues --- 0.47510 0.47931 0.48469 0.49619 0.49972 Eigenvalues --- 0.51527 0.51818 0.53073 0.54707 0.56638 Eigenvalues --- 0.59316 0.63912 1.23994 Eigenvalue 1 is 7.78D-05 Eigenvector: D65 D67 D18 D17 D19 1 -0.25296 -0.25062 -0.23843 -0.23103 -0.22979 D12 D63 D66 D68 D9 1 0.21930 -0.21662 -0.20863 -0.20630 -0.17817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 263 262 261 260 259 RFO step: Lambda=-1.46126449D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00991 0.67076 0.04305 0.30461 -0.02832 Iteration 1 RMS(Cart)= 0.00013196 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 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24843 0.00000 -0.00001 0.00000 -0.00001 3.24842 R3 2.56284 0.00000 0.00001 0.00000 0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 -0.00001 2.53569 R5 2.64896 0.00000 -0.00001 0.00000 -0.00001 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54387 0.00001 0.00002 0.00000 0.00002 2.54388 R9 2.73068 0.00000 0.00001 0.00000 0.00001 2.73069 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49257 0.00000 0.00000 0.00000 -0.00001 2.49257 R13 2.46013 0.00001 0.00001 0.00000 0.00001 2.46014 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19087 0.00001 0.00000 0.00000 0.00000 2.19087 R16 2.04185 0.00000 -0.00001 0.00000 -0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06092 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95614 0.00000 -0.00002 0.00000 -0.00002 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84628 0.00000 -0.00001 0.00000 -0.00001 2.84628 R25 2.06470 0.00000 -0.00001 0.00000 -0.00001 2.06469 R26 2.06315 0.00000 0.00001 0.00000 0.00001 2.06316 R27 2.06476 0.00000 -0.00001 0.00000 -0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58123 -0.00001 -0.00002 0.00000 -0.00001 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 -0.00001 0.00000 -0.00001 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61832 0.00001 0.00001 0.00000 0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 -0.00001 0.00000 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61950 0.00001 0.00001 0.00000 0.00001 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04770 0.00000 0.00000 0.00000 -0.00001 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63559 -0.00001 -0.00002 0.00000 -0.00002 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61780 0.00000 0.00001 0.00000 0.00001 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86722 0.00000 0.00001 0.00000 0.00001 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00001 0.00000 0.00001 2.10681 A5 2.26125 0.00000 0.00000 0.00000 0.00000 2.26124 A6 1.78637 0.00000 -0.00001 0.00000 -0.00001 1.78636 A7 1.78503 0.00000 0.00001 0.00000 0.00001 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00001 0.00000 0.00001 2.01128 A10 2.12195 0.00000 -0.00001 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92927 0.00000 -0.00001 0.00000 -0.00001 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20987 0.00000 0.00001 0.00000 0.00001 2.20988 A15 1.95482 0.00001 0.00002 0.00000 0.00002 1.95484 A16 1.90603 0.00000 -0.00001 0.00000 -0.00001 1.90602 A17 1.85573 0.00000 -0.00002 0.00000 -0.00001 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91801 0.00000 0.00001 0.00000 0.00001 1.91801 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89864 A21 1.91665 0.00000 0.00000 0.00000 0.00001 1.91666 A22 1.92921 0.00000 0.00001 0.00000 0.00001 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91668 0.00000 -0.00001 0.00000 -0.00001 1.91667 A25 1.90682 0.00000 -0.00002 0.00000 -0.00002 1.90681 A26 1.92700 0.00000 0.00001 0.00000 0.00001 1.92701 A27 1.94219 0.00000 0.00001 0.00000 0.00000 1.94219 A28 1.92730 0.00000 -0.00002 0.00000 -0.00002 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00001 0.00000 0.00001 1.91555 A31 1.90361 0.00000 0.00001 0.00000 0.00001 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92020 0.00000 0.00001 0.00000 0.00001 1.92021 A34 1.92792 0.00000 0.00001 0.00000 0.00001 1.92793 A35 1.92804 0.00000 0.00000 0.00000 -0.00001 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89505 0.00000 -0.00001 0.00000 -0.00001 1.89504 A38 1.89195 0.00000 -0.00001 0.00000 -0.00001 1.89194 A39 1.98440 0.00000 -0.00001 0.00000 -0.00001 1.98440 A40 2.14169 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09010 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 -0.00001 0.00000 -0.00001 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10585 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08348 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 -0.00001 0.00000 -0.00001 2.09383 A66 2.09789 0.00000 -0.00001 0.00000 -0.00001 2.09788 A67 2.14015 0.00000 0.00001 0.00000 0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09342 0.00000 0.00001 0.00000 0.00001 2.09343 A70 2.08731 0.00000 -0.00001 0.00000 -0.00001 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07113 0.00000 0.00001 0.00000 0.00001 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13634 0.00000 -0.00001 0.00000 -0.00001 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 -0.00001 0.00000 -0.00001 2.09939 A77 2.12020 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 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0.00728 D86 3.13868 0.00000 0.00001 0.00000 0.00001 3.13869 D87 -3.11396 0.00000 0.00003 0.00000 0.00003 -3.11393 D88 0.01744 0.00000 0.00004 0.00000 0.00004 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00202 0.00000 -0.00001 0.00000 -0.00001 0.00201 D91 0.00866 0.00000 -0.00001 0.00000 -0.00001 0.00865 D92 -3.12942 0.00000 -0.00002 0.00000 -0.00002 -3.12945 D93 3.13956 0.00000 -0.00002 0.00000 -0.00002 3.13954 D94 0.00018 0.00000 0.00001 0.00000 0.00001 0.00019 D95 -0.00555 0.00000 -0.00001 0.00000 -0.00001 -0.00556 D96 3.13826 0.00000 0.00002 0.00000 0.00002 3.13827 D97 -0.00019 0.00000 0.00003 0.00000 0.00004 -0.00015 D98 -3.13656 0.00000 0.00002 0.00000 0.00003 -3.13653 D99 3.13918 0.00000 0.00001 0.00000 0.00001 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10665 0.00000 0.00002 -0.00001 0.00001 -3.10663 D102 0.02492 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D104 3.13227 0.00000 -0.00002 0.00000 -0.00002 3.13225 D105 -0.02619 0.00000 -0.00001 0.00000 -0.00001 -0.02619 D106 3.10464 0.00000 -0.00005 0.00001 -0.00005 3.10459 D107 -3.13264 0.00000 0.00002 0.00000 0.00002 -3.13262 D108 -0.00181 0.00000 -0.00002 0.00000 -0.00002 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00090 0.00000 0.00003 0.00000 0.00003 0.00093 D111 0.00920 0.00000 0.00001 0.00000 0.00001 0.00921 D112 -3.13058 0.00000 0.00005 0.00000 0.00005 -3.13053 D113 -3.14121 0.00000 0.00001 0.00000 0.00001 -3.14120 D114 -0.00106 0.00000 -0.00002 0.00000 -0.00002 -0.00108 D115 -0.00143 0.00000 -0.00003 0.00000 -0.00003 -0.00146 D116 3.13871 0.00000 -0.00006 0.00000 -0.00005 3.13865 D117 0.00034 0.00000 0.00000 0.00000 -0.00001 0.00034 D118 3.14134 0.00000 -0.00001 0.00000 -0.00001 3.14133 D119 -3.13978 0.00000 0.00003 0.00000 0.00002 -3.13976 D120 0.00122 0.00000 0.00002 0.00000 0.00002 0.00123 D121 3.13232 0.00000 -0.00001 0.00000 -0.00001 3.13231 D122 0.00130 0.00000 0.00003 0.00000 0.00003 0.00133 D123 -0.00869 0.00000 -0.00001 0.00000 -0.00001 -0.00869 D124 -3.13971 0.00000 0.00004 0.00000 0.00004 -3.13967 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000608 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-2.570723D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988509 7.925152 6.666748 2 9 0 -2.032085 10.800168 2.837382 3 9 0 2.387630 9.510110 -0.021468 4 8 0 1.075914 8.398688 4.442607 5 7 0 1.120339 11.153820 5.092950 6 7 0 2.125811 10.890928 5.957493 7 7 0 2.739734 12.499705 4.489647 8 7 0 -0.505159 7.357808 6.483474 9 7 0 3.779321 4.284799 11.994633 10 6 0 3.068386 11.722555 5.555543 11 6 0 1.508207 12.107787 4.225965 12 6 0 -0.107247 10.392681 5.135215 13 6 0 -0.066054 9.168022 4.179967 14 6 0 -1.360497 8.308941 4.362936 15 6 0 -1.357685 7.090954 3.428099 16 6 0 -1.491114 7.853088 5.792526 17 6 0 -2.205371 7.240691 8.035371 18 6 0 -0.886392 7.012505 7.763408 19 6 0 2.993013 4.750023 11.280908 20 6 0 0.113068 6.438016 8.683202 21 6 0 -0.104050 6.415731 10.065686 22 6 0 0.834613 5.860850 10.920556 23 6 0 2.016609 5.324472 10.398243 24 6 0 2.249161 5.351255 9.019394 25 6 0 1.301630 5.904945 8.172561 26 6 0 0.048617 9.657477 2.738922 27 6 0 1.174550 9.344550 1.979864 28 6 0 1.292222 9.826350 0.686053 29 6 0 0.322370 10.622753 0.099411 30 6 0 -0.806473 10.941930 0.845701 31 6 0 -0.921980 10.458232 2.137361 32 1 0 4.026202 11.775198 6.052820 33 1 0 0.868644 12.478537 3.437762 34 1 0 0.945603 7.984821 5.312581 35 1 0 -2.220455 8.939522 4.125051 36 1 0 -2.753227 7.027894 8.941039 37 1 0 -1.004657 6.851742 10.484427 38 1 0 0.662257 5.848816 11.990679 39 1 0 3.167288 4.937668 8.618030 40 1 0 1.476148 5.923266 7.103271 41 1 0 1.956073 8.733245 2.410514 42 1 0 0.450896 10.982964 -0.913998 43 1 0 -1.596983 11.561109 0.438679 44 1 0 -0.943535 11.046108 4.882740 45 1 0 -0.223643 10.055659 6.165877 46 1 0 -0.469860 6.482160 3.610081 47 1 0 -2.246602 6.478288 3.596302 48 1 0 -1.352093 7.411023 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883084 0.000000 3 F 8.726236 5.419516 0.000000 4 O 4.657314 4.243055 4.783704 0.000000 5 N 5.457451 3.892355 5.519518 2.831196 0.000000 6 N 5.954422 5.199176 6.141920 3.099746 1.351858 7 N 7.647161 5.328101 5.423266 4.425929 2.190393 8 N 2.553918 5.241692 7.437398 2.783587 4.357236 9 N 9.351046 12.652182 13.176773 9.014743 10.093903 10 C 7.234710 5.852692 6.038327 4.031955 2.081428 11 C 6.608503 4.021405 5.055887 3.740485 1.346164 12 C 4.090962 3.025076 5.796094 2.419831 1.445021 13 C 4.033553 2.886471 4.877463 1.401765 2.486857 14 C 2.846975 2.997425 5.891880 2.439365 3.844581 15 C 3.720796 3.816022 5.637305 2.943094 5.041747 16 C 1.735410 4.208421 7.182820 2.951202 4.266606 17 C 1.718988 6.302300 9.547699 5.001574 5.918679 18 C 2.540568 6.318603 8.806903 4.098765 5.320602 19 C 8.194542 11.539020 12.278787 7.984383 9.099799 20 C 3.987160 7.602872 9.506980 4.770110 6.011931 21 C 4.706510 8.671158 10.841324 6.078112 6.976870 22 C 6.080501 9.897097 11.638592 6.961513 7.877701 23 C 6.763047 10.175549 11.235105 6.767962 7.932890 24 C 6.292303 9.286387 9.952508 5.622307 7.096546 25 C 4.975339 7.971260 9.017688 4.492466 6.088313 26 C 5.258603 2.375870 3.621111 2.354237 2.988156 27 C 6.427490 3.624454 2.346125 2.639979 3.601070 28 C 7.596573 4.077690 1.341831 4.024513 4.605699 29 C 7.833830 3.615442 2.349018 4.937373 5.084704 30 C 6.909907 2.342865 3.606159 4.790532 4.668686 31 C 5.585910 1.356201 4.063619 3.680688 3.659291 32 H 8.025330 6.927667 6.686742 4.764221 3.122740 33 H 6.785079 3.404645 4.804700 4.206880 2.134918 34 H 4.161077 4.787422 5.732192 0.972174 3.181403 35 H 2.842372 2.270589 6.225241 3.355502 4.123208 36 H 2.456181 7.211430 10.626209 6.064428 6.843651 37 H 4.434248 8.667352 11.355543 6.574603 7.217445 38 H 6.781113 10.749800 12.675710 7.977866 8.713872 39 H 7.115223 9.737468 9.805917 5.812630 7.433488 40 H 4.912358 7.368153 8.028583 3.656095 5.614863 41 H 6.573997 4.512183 2.589265 2.239646 3.708517 42 H 8.868339 4.502384 2.591688 5.980163 6.046550 43 H 7.344751 2.553844 4.505050 5.759924 5.404809 44 H 4.135815 2.330004 6.124312 3.358679 2.077346 45 H 3.526247 3.860523 6.737923 2.721040 2.040445 46 H 4.215333 4.656480 5.524660 2.599153 5.152867 47 H 3.474404 4.393248 6.614855 3.929794 5.952886 48 H 4.613708 3.486327 4.916985 3.333109 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436394 6.398732 0.000000 9 N 9.100665 11.175431 7.627124 0.000000 10 C 1.319703 1.359452 5.716843 9.863444 0.000000 11 C 2.204624 1.319009 5.631366 11.256523 2.085747 12 C 2.431242 3.600223 3.344636 9.973127 3.468413 13 C 3.306399 4.366744 2.962403 9.985078 4.271131 14 C 4.622079 5.864338 2.476477 10.042622 5.717524 15 C 5.742158 6.868065 3.183289 10.375397 6.750397 16 C 4.726292 6.417836 1.301853 8.886862 5.984813 17 C 6.033319 8.042602 2.304956 7.760773 7.351814 18 C 5.232291 7.346814 1.379422 6.863856 6.534486 19 C 8.173219 10.307422 6.484837 1.159361 9.022288 20 C 5.595449 7.824919 2.463133 5.389186 6.814874 21 C 6.471238 8.728921 3.725673 4.831385 7.652981 22 C 7.183375 9.437186 4.870685 3.508402 8.254253 23 C 7.121631 9.323004 5.081259 2.595483 8.092802 24 C 6.330753 8.477005 4.247755 3.511519 7.298140 25 C 5.517774 7.689139 2.868503 4.834466 6.619274 26 C 4.024343 4.287821 4.429088 11.333667 4.617024 27 C 4.372381 4.324791 5.201064 11.518747 4.693294 28 C 5.442084 4.869235 6.552432 12.836605 5.519265 29 C 6.135262 5.351707 7.218098 13.914614 6.206412 30 C 5.893327 5.317950 6.687391 13.771187 6.148701 31 C 4.906084 4.807183 5.354911 12.545092 5.404212 32 H 2.098215 2.150215 6.342871 9.564108 1.080493 33 H 3.232648 2.146599 6.114373 12.199567 3.145691 34 H 3.202228 4.927505 1.966937 8.146775 4.305334 35 H 5.104494 6.116478 3.317562 10.935908 6.145195 36 H 6.901419 8.940258 3.346980 7.715127 8.209299 37 H 6.827005 9.047505 4.063647 5.635278 8.037935 38 H 7.997763 10.237955 5.828312 3.487442 9.038874 39 H 6.603366 8.626167 4.888790 3.493175 7.444683 40 H 5.139313 7.188688 2.523417 5.649301 6.209866 41 H 4.155174 4.373001 4.953635 10.722325 4.479333 42 H 7.073273 6.061242 8.293273 14.919001 7.018063 43 H 6.690713 6.008196 7.443075 14.676151 6.926329 44 H 3.255773 3.979188 4.044512 10.890349 4.123804 45 H 2.502205 4.191027 2.731028 9.126935 3.740121 46 H 5.628951 6.876480 3.004063 9.653220 6.615569 47 H 6.645646 7.868868 3.484529 10.566698 7.719460 48 H 6.080890 6.860944 4.186634 11.334630 6.941920 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335061 1.553700 0.000000 14 C 4.762296 2.551279 1.564315 0.000000 15 C 5.832541 3.921637 2.558873 1.535389 0.000000 16 C 5.436222 2.965920 2.521943 1.506184 2.487804 17 C 7.210469 4.769494 4.812008 3.916854 4.686998 18 C 6.649023 4.352018 4.261486 3.669978 4.361557 19 C 10.301143 8.900603 8.905052 8.915003 9.277669 20 C 7.345725 5.317530 5.269169 4.933199 5.495958 21 C 8.312714 6.334484 6.497556 6.138751 6.788600 22 C 9.181258 7.409100 7.562018 7.335805 7.902926 23 C 9.185252 7.609007 7.601139 7.532386 7.942874 24 C 8.317253 6.786419 6.583918 6.592430 6.877389 25 C 7.354831 5.599123 5.334701 5.232529 5.566731 26 C 3.216476 2.511382 1.526214 2.538026 3.006608 27 C 3.576559 3.563400 2.531939 3.630149 3.686230 28 C 4.216940 4.698328 3.806015 4.781100 4.692890 29 C 4.543125 5.059330 4.349489 5.134532 5.135791 30 C 4.259478 4.380699 3.848675 4.428376 4.669328 31 C 3.604040 3.107284 2.563102 3.124890 3.632410 32 H 3.128628 4.454071 5.201105 6.624740 7.603785 33 H 1.080630 2.860857 3.519096 4.817733 5.829467 34 H 4.300710 2.633959 1.925157 2.514951 3.107315 35 H 4.893977 2.756402 2.167181 1.092588 2.155763 36 H 8.136157 5.727765 5.871017 4.953767 5.687180 37 H 8.550371 6.477474 6.781766 6.302596 7.069203 38 H 10.009052 8.260523 8.517909 8.265967 8.884866 39 H 8.570496 7.253258 6.931580 7.069098 7.214389 40 H 6.821159 5.133815 4.631688 4.609494 4.785499 41 H 3.857976 3.799343 2.721947 3.871902 3.835830 42 H 5.366782 6.103518 5.432286 6.186887 6.105121 43 H 4.927941 5.063792 4.697643 5.102187 5.382952 44 H 2.751283 1.090912 2.188851 2.817115 4.234470 45 H 3.312672 1.090595 2.180956 2.755732 4.191772 46 H 5.994976 4.213039 2.775191 2.167291 1.091779 47 H 6.796053 4.718852 3.511428 2.173522 1.092623 48 H 5.799542 4.243879 2.822651 2.173366 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736843 6.615144 5.704508 0.000000 20 C 3.596087 2.537545 1.474781 4.229832 0.000000 21 C 4.716974 3.036164 2.503733 3.720637 1.399607 22 C 5.972831 4.412455 3.775679 2.454074 2.420640 23 C 6.317488 5.203862 4.268399 1.436124 2.793710 24 C 5.537283 4.937725 3.764166 2.455451 2.420117 25 C 4.154425 3.755276 2.486269 3.722424 1.399142 26 C 3.866664 6.242891 5.754615 10.281931 6.760440 27 C 4.885347 7.247017 6.567747 10.532137 7.383050 28 C 6.141400 8.539980 7.921682 11.870667 8.765022 29 C 6.585691 8.989287 8.557562 12.909189 9.551822 30 C 5.872032 8.206548 7.956220 12.714926 9.086100 31 C 4.524480 6.840043 6.597478 11.468011 7.751226 32 H 6.774325 7.957685 7.052867 8.817792 7.121589 33 H 5.701592 7.617257 7.188107 11.214179 8.035760 34 H 2.487024 4.230360 3.210632 7.090608 3.800895 35 H 2.119611 4.263433 4.327905 9.794817 5.699088 36 H 3.490989 1.079659 2.207288 6.609308 2.937700 37 H 4.822165 2.755154 2.728328 4.586171 2.159836 38 H 6.860846 5.079869 4.649978 2.672741 3.404139 39 H 6.179309 5.874425 4.633319 2.675163 3.403462 40 H 3.774508 4.019702 2.683993 4.596741 2.149218 41 H 4.908746 7.154324 6.300321 9.778814 6.929023 42 H 7.651470 10.057413 9.635884 13.929380 10.624355 43 H 6.513394 8.760472 8.651381 13.601944 9.856090 44 H 3.364956 5.100246 4.956961 9.801716 6.065841 45 H 2.568500 3.917435 3.500304 8.041155 4.420140 46 H 2.772268 4.813580 4.207718 8.592634 5.106693 47 H 2.698932 4.504252 4.415918 9.460107 5.607692 48 H 3.440136 5.718213 5.414468 10.252822 6.540382 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412625 2.787746 2.408694 1.386187 0.000000 26 C 8.013345 9.053801 9.017380 7.926555 6.721307 27 C 8.694442 9.601442 9.366921 8.164323 7.084951 28 C 10.077669 10.985429 10.729319 9.507196 8.451349 29 C 10.826242 11.833651 11.705050 10.538848 9.401724 30 C 10.295047 11.402335 11.435764 10.363484 9.137734 31 C 8.936955 10.068071 10.160363 9.137819 7.880387 32 H 7.866762 8.298228 8.033245 7.295579 6.810026 33 H 9.035105 9.989352 10.047227 9.157434 8.112824 34 H 5.114276 5.997745 5.838533 4.730263 3.554169 35 H 6.792631 8.061672 8.388936 7.537090 6.164096 36 H 2.942399 4.260643 5.270335 5.276471 4.277083 37 H 1.084685 2.134242 3.386448 3.871061 3.400016 38 H 2.148072 1.083981 2.155239 3.405050 3.871689 39 H 3.870662 3.405181 2.154724 1.084022 2.148196 40 H 3.393442 3.871321 3.392270 2.143892 1.083593 41 H 8.259337 9.051472 8.684885 7.429741 6.452036 42 H 11.904665 12.901161 12.745069 11.559506 10.443925 43 H 11.017397 12.176837 12.294170 11.268708 10.010348 44 H 7.000575 8.154994 8.480587 7.728943 6.503479 45 H 5.335905 6.428320 6.731700 6.032307 4.856095 46 H 6.466302 7.451893 7.321333 6.158951 4.928242 47 H 6.815231 7.969931 8.110035 7.133863 5.819004 48 H 7.846045 8.947729 8.940583 7.825823 6.543768 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406105 1.385613 0.000000 29 C 2.823777 2.428192 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721812 2.393474 1.384085 32 H 5.593554 5.534342 6.330470 7.105602 7.152844 33 H 3.019802 3.470003 3.845181 3.858359 3.447602 34 H 3.197825 3.606700 4.991607 5.875734 5.636247 35 H 2.754179 4.036326 4.995204 5.050248 4.094278 36 H 7.295978 8.321795 9.609464 10.027796 9.200218 37 H 8.305083 9.126370 10.494384 11.127897 10.472534 38 H 10.023845 10.615979 12.000508 12.818278 12.341293 39 H 8.158837 8.213213 9.504281 10.629235 10.594859 40 H 5.918591 6.168099 7.513227 8.512957 8.339936 41 H 2.144865 1.081634 2.146938 3.403002 3.867633 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163222 1.083492 44 H 2.740186 3.975962 4.909033 4.966083 4.040708 45 H 3.460737 4.470271 5.690246 6.117331 5.424891 46 H 3.333223 3.681707 4.778962 5.486069 5.257818 47 H 4.013774 4.746853 5.674711 6.000372 5.437268 48 H 2.671085 3.207113 3.963379 4.282199 3.889806 31 32 33 34 35 31 C 0.000000 32 H 6.445907 0.000000 33 H 2.996499 4.159734 0.000000 34 H 4.437077 4.940142 4.869739 0.000000 35 H 2.818409 7.125873 4.747581 3.513631 0.000000 36 H 7.836499 8.765805 8.550644 5.269037 5.208830 37 H 9.093246 8.317999 9.210080 5.642284 6.802842 38 H 10.992925 9.038600 10.823502 7.017107 8.929199 39 H 9.444460 7.353220 9.433115 5.014680 8.076476 40 H 7.139832 6.469260 7.535025 2.781736 5.624275 41 H 3.366509 5.177384 4.032983 3.162781 4.519466 42 H 3.386875 7.870642 4.620505 6.928483 6.058364 43 H 2.134827 7.948876 3.989422 6.558163 4.566264 44 H 2.807698 5.157417 2.724667 3.622856 2.577270 45 H 4.108367 4.585932 3.808680 2.526582 3.065614 46 H 4.264091 7.361915 6.146367 2.675823 3.060785 47 H 4.441069 8.569703 6.762609 3.924974 2.517525 48 H 3.087262 7.837997 5.632258 3.766527 2.474370 36 37 38 39 40 36 H 0.000000 37 H 2.338926 0.000000 38 H 4.728219 2.460336 0.000000 39 H 6.286960 4.955021 4.298852 0.000000 40 H 4.741857 4.295192 4.955271 2.475046 0.000000 41 H 8.230036 8.803071 10.088283 7.376091 5.490745 42 H 11.091922 12.211050 13.890098 11.609649 9.535632 43 H 9.704486 11.110628 13.083698 11.552923 9.254523 44 H 5.990894 6.998239 8.950598 8.256167 6.085157 45 H 4.823658 5.433686 7.239520 6.610998 4.565596 46 H 5.825006 6.905015 8.480402 6.379173 4.037534 47 H 5.396753 7.009148 8.906360 7.543306 5.144487 48 H 6.716253 8.127395 9.939379 8.087558 5.699674 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521467 0.000000 44 H 4.457462 5.962432 4.521272 0.000000 45 H 4.539019 7.172135 6.078918 1.773605 0.000000 46 H 3.520156 6.447660 6.092940 4.761685 4.400296 47 H 4.914612 6.921807 6.018942 4.921167 4.846923 48 H 3.562717 5.185041 4.589822 4.430094 4.751002 46 47 48 46 H 0.000000 47 H 1.776800 0.000000 48 H 1.773421 1.772127 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729433 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5980368206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5555869040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000088 -0.000026 0.000064 Rot= 1.000000 0.000002 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3635. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3092 1622. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3635. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 2418 593. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000619 0.000000198 0.000000117 2 9 0.000000262 0.000001095 0.000000483 3 9 0.000000065 0.000000814 -0.000000165 4 8 -0.000000220 0.000000700 -0.000000464 5 7 0.000000361 -0.000000014 0.000000765 6 7 0.000000435 0.000000403 -0.000000029 7 7 0.000001033 0.000000256 0.000001793 8 7 -0.000000468 -0.000000229 0.000000605 9 7 -0.000000972 -0.000001487 -0.000001403 10 6 0.000000144 -0.000000861 0.000000188 11 6 0.000000074 -0.000001294 0.000000516 12 6 0.000001022 0.000000261 -0.000000517 13 6 0.000000163 0.000000456 0.000000215 14 6 0.000000341 -0.000000060 -0.000000221 15 6 -0.000000229 0.000000756 0.000000166 16 6 -0.000000005 0.000000079 -0.000000384 17 6 0.000000167 -0.000000233 0.000000115 18 6 0.000000251 -0.000000176 -0.000000776 19 6 0.000000829 -0.000001925 -0.000001233 20 6 -0.000000573 -0.000000563 0.000000285 21 6 0.000000128 -0.000000828 -0.000000863 22 6 0.000000019 -0.000001456 -0.000001166 23 6 -0.000000334 -0.000001358 -0.000000430 24 6 -0.000000241 -0.000000874 -0.000000609 25 6 0.000000130 -0.000000988 -0.000000188 26 6 -0.000000099 0.000000551 0.000000108 27 6 0.000000080 0.000000456 0.000000110 28 6 -0.000000744 0.000001169 0.000000592 29 6 0.000000416 0.000001142 0.000000243 30 6 -0.000000085 0.000001041 0.000000811 31 6 0.000000034 0.000000891 0.000000535 32 1 0.000000636 -0.000000623 0.000000552 33 1 0.000000008 0.000000669 0.000000513 34 1 -0.000000141 -0.000000342 0.000000387 35 1 -0.000000127 0.000000718 0.000000340 36 1 0.000000239 -0.000000290 -0.000000373 37 1 -0.000000128 -0.000000763 -0.000000285 38 1 0.000000050 -0.000001323 -0.000000585 39 1 -0.000000392 -0.000001152 -0.000000816 40 1 -0.000000160 -0.000000465 -0.000000949 41 1 -0.000000055 0.000000500 -0.000000013 42 1 -0.000000061 0.000001388 0.000000555 43 1 -0.000000025 0.000001340 0.000000773 44 1 -0.000000175 0.000000138 0.000000608 45 1 0.000000249 0.000000045 0.000001063 46 1 -0.000000521 0.000000658 -0.000000476 47 1 -0.000000467 0.000000640 -0.000000232 48 1 -0.000000297 0.000000938 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000863 RMS 0.000000200 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 DE= -2.44D-09 DEPred=-2.57D-09 R= 9.50D-01 Trust test= 9.50D-01 RLast= 5.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00279 0.00351 0.00492 0.00646 Eigenvalues --- 0.00735 0.00834 0.01072 0.01150 0.01334 Eigenvalues --- 0.01654 0.01736 0.01814 0.01843 0.01909 Eigenvalues --- 0.01965 0.02010 0.02031 0.02087 0.02108 Eigenvalues --- 0.02171 0.02272 0.02306 0.02356 0.02427 Eigenvalues --- 0.02485 0.02551 0.02608 0.02848 0.03033 Eigenvalues --- 0.03159 0.03209 0.03626 0.04060 0.04570 Eigenvalues --- 0.04644 0.04908 0.05172 0.05271 0.05492 Eigenvalues --- 0.05552 0.05836 0.06216 0.06576 0.07263 Eigenvalues --- 0.07554 0.08216 0.08475 0.09091 0.10715 Eigenvalues --- 0.11864 0.12199 0.12940 0.13386 0.13662 Eigenvalues --- 0.14059 0.14463 0.14748 0.15114 0.15266 Eigenvalues --- 0.15431 0.15509 0.15839 0.15957 0.16340 Eigenvalues --- 0.16592 0.16997 0.17471 0.18665 0.19562 Eigenvalues --- 0.19984 0.20016 0.20696 0.21056 0.21367 Eigenvalues --- 0.21796 0.21962 0.22508 0.23375 0.23536 Eigenvalues --- 0.23691 0.24063 0.25166 0.26051 0.26308 Eigenvalues --- 0.27182 0.27601 0.29038 0.29626 0.30127 Eigenvalues --- 0.30985 0.31216 0.32257 0.32761 0.33294 Eigenvalues --- 0.33643 0.33784 0.34426 0.34714 0.34754 Eigenvalues --- 0.34918 0.35184 0.35198 0.35453 0.35551 Eigenvalues --- 0.35719 0.35980 0.36114 0.36460 0.36608 Eigenvalues --- 0.37199 0.37534 0.37878 0.38526 0.39625 Eigenvalues --- 0.40018 0.41181 0.41970 0.42577 0.43187 Eigenvalues --- 0.44117 0.44912 0.46153 0.46403 0.47120 Eigenvalues --- 0.47758 0.48590 0.49063 0.50011 0.50265 Eigenvalues --- 0.51881 0.53711 0.55057 0.57226 0.59809 Eigenvalues --- 0.61933 0.65767 1.23236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 264 263 262 261 260 RFO step: Lambda=-1.85362997D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.15174 0.01027 0.65958 0.02183 0.15658 Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00000 0.00000 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58121 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 0.00000 0.00000 2.10681 A5 2.26124 0.00000 0.00000 0.00000 0.00000 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00000 1.90602 A17 1.85572 0.00000 0.00000 0.00000 0.00000 1.85572 A18 1.92854 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91801 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89864 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91666 0.00000 0.00000 0.00000 0.00000 1.91665 A22 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A23 1.86681 0.00000 0.00000 0.00000 0.00000 1.86681 A24 1.91667 0.00000 0.00000 0.00000 0.00000 1.91667 A25 1.90681 0.00000 0.00000 0.00000 0.00000 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 0.00000 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00000 1.91556 A31 1.90362 0.00000 0.00000 0.00000 0.00000 1.90362 A32 1.88922 0.00000 0.00000 0.00000 0.00000 1.88922 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98440 A40 2.14170 0.00000 0.00000 0.00000 0.00000 2.14171 A41 2.15702 0.00000 0.00000 0.00000 0.00000 2.15702 A42 1.92615 0.00000 0.00000 0.00000 0.00000 1.92615 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 0.00000 0.00000 0.00000 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11428 A49 2.09035 0.00000 0.00000 0.00000 0.00000 2.09035 A50 2.07855 0.00000 0.00000 0.00000 0.00000 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08922 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 0.00000 0.00000 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09504 A59 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A73 2.07571 0.00000 0.00000 0.00000 0.00000 2.07571 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08111 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00000 0.00000 2.08492 A82 2.05093 0.00000 0.00000 0.00000 0.00000 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14730 A84 3.14011 0.00000 -0.00001 0.00000 -0.00001 3.14011 A85 3.14382 0.00000 0.00000 0.00000 0.00000 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D2 3.12911 0.00000 0.00001 0.00000 0.00001 3.12912 D3 0.00840 0.00000 0.00000 0.00000 0.00000 0.00840 D4 -3.11024 0.00000 0.00000 0.00000 0.00000 -3.11024 D5 1.21049 0.00000 0.00001 0.00000 0.00001 1.21050 D6 -0.90692 0.00000 0.00001 0.00000 0.00001 -0.90691 D7 -3.00544 0.00000 0.00001 0.00000 0.00001 -3.00544 D8 0.00667 0.00000 0.00000 0.00000 0.00000 0.00667 D9 3.08190 0.00000 0.00000 0.00000 0.00000 3.08190 D10 -0.00844 0.00000 0.00000 0.00000 0.00000 -0.00844 D11 3.13698 0.00000 0.00000 0.00000 0.00000 3.13698 D12 -3.07602 0.00000 0.00000 0.00000 0.00000 -3.07602 D13 0.06940 0.00000 0.00001 0.00000 0.00001 0.06941 D14 -1.60698 0.00000 -0.00001 0.00000 -0.00001 -1.60699 D15 2.53413 0.00000 -0.00001 0.00000 -0.00001 2.53412 D16 0.48834 0.00000 -0.00001 0.00000 -0.00001 0.48833 D17 1.45349 0.00000 -0.00001 0.00000 -0.00001 1.45348 D18 -0.68858 0.00000 -0.00002 0.00000 -0.00002 -0.68860 D19 -2.73438 0.00000 -0.00001 0.00000 -0.00001 -2.73439 D20 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D21 3.13176 0.00000 0.00000 0.00000 0.00000 3.13176 D22 -0.00181 0.00000 0.00000 0.00000 0.00000 -0.00182 D23 -3.13646 0.00000 0.00000 0.00000 0.00000 -3.13646 D24 0.00606 0.00000 0.00000 0.00000 0.00000 0.00606 D25 -3.13954 0.00000 0.00000 0.00000 0.00000 -3.13954 D26 -0.00733 0.00000 0.00000 0.00000 0.00000 -0.00733 D27 -3.13696 0.00000 -0.00001 0.00000 -0.00001 -3.13697 D28 0.01421 0.00000 0.00000 0.00000 0.00000 0.01421 D29 -3.13896 0.00000 0.00000 0.00000 0.00000 -3.13896 D30 0.92561 0.00000 0.00000 0.00000 0.00000 0.92560 D31 3.05054 0.00000 0.00000 0.00000 0.00000 3.05054 D32 -1.11676 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-1.06741 0.00000 0.00000 0.00000 0.00000 -1.06741 D52 -2.13561 0.00000 0.00000 0.00000 0.00000 -2.13562 D53 1.04218 0.00000 0.00000 0.00000 0.00000 1.04219 D54 1.00220 0.00000 -0.00001 0.00000 -0.00001 1.00219 D55 3.10026 0.00000 -0.00001 0.00000 -0.00001 3.10025 D56 -1.08981 0.00000 -0.00001 0.00000 -0.00001 -1.08982 D57 -1.13641 0.00000 -0.00001 0.00000 -0.00001 -1.13642 D58 0.96164 0.00000 -0.00001 0.00000 -0.00001 0.96163 D59 3.05476 0.00000 -0.00001 0.00000 -0.00001 3.05475 D60 3.07977 0.00000 -0.00001 0.00000 -0.00001 3.07976 D61 -1.10536 0.00000 -0.00001 0.00000 -0.00001 -1.10537 D62 0.98776 0.00000 -0.00001 0.00000 -0.00001 0.98775 D63 2.36332 0.00000 -0.00002 0.00000 -0.00002 2.36330 D64 -0.79129 0.00000 -0.00001 0.00000 -0.00001 -0.79130 D65 -1.77244 0.00000 -0.00002 0.00000 -0.00001 -1.77245 D66 1.35614 0.00000 -0.00001 0.00000 -0.00001 1.35613 D67 0.30345 0.00000 -0.00002 0.00000 -0.00001 0.30344 D68 -2.85116 0.00000 -0.00001 0.00000 -0.00001 -2.85116 D69 -0.01440 0.00000 0.00000 0.00000 0.00000 -0.01440 D70 3.13976 0.00000 0.00000 0.00000 0.00000 3.13977 D71 3.10201 0.00000 0.00000 0.00000 0.00000 3.10201 D72 -0.02701 0.00000 0.00000 0.00000 0.00000 -0.02701 D73 2.82943 0.00000 0.00000 0.00000 0.00000 2.82943 D74 -0.31144 0.00000 0.00000 -0.00001 -0.00001 -0.31145 D75 -0.32530 0.00000 0.00000 -0.00001 -0.00001 -0.32531 D76 2.81701 0.00000 0.00000 -0.00001 -0.00001 2.81700 D77 3.12944 0.00000 0.00000 0.00000 0.00000 3.12944 D78 -0.03278 0.00000 0.00000 0.00000 0.00000 -0.03279 D79 -0.01286 0.00000 0.00000 0.00000 0.00000 -0.01286 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00000 0.00000 0.00000 -3.13303 D82 0.00338 0.00000 0.00000 0.00000 0.00000 0.00338 D83 0.00926 0.00000 0.00000 0.00000 0.00000 0.00926 D84 -3.13751 0.00000 0.00000 0.00000 0.00000 -3.13751 D85 0.00728 0.00000 0.00000 0.00000 0.00000 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11393 0.00000 0.00000 0.00000 0.00000 -3.11393 D88 0.01748 0.00000 0.00000 0.00000 0.00000 0.01748 D89 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D90 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D91 0.00865 0.00000 0.00000 0.00000 0.00000 0.00865 D92 -3.12945 0.00000 0.00000 0.00000 0.00000 -3.12944 D93 3.13954 0.00000 0.00000 0.00000 0.00000 3.13954 D94 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D95 -0.00556 0.00000 0.00000 0.00000 0.00000 -0.00556 D96 3.13827 0.00000 0.00000 0.00000 0.00000 3.13828 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13653 0.00000 0.00000 0.00000 0.00000 -3.13653 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00281 0.00000 0.00000 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00001 -3.10663 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 0.00000 0.00000 3.13225 D105 -0.02619 0.00000 0.00000 0.00000 0.00000 -0.02620 D106 3.10459 0.00000 0.00000 0.00000 -0.00001 3.10459 D107 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13262 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14120 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00146 D116 3.13865 0.00000 0.00000 0.00000 0.00000 3.13865 D117 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 0.00000 0.00000 -3.13976 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00000 0.00000 3.13231 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D124 -3.13967 0.00000 0.00000 0.00000 0.00000 -3.13967 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=-2.957350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988505 7.925166 6.666754 2 9 0 -2.032090 10.800160 2.837376 3 9 0 2.387638 9.510124 -0.021463 4 8 0 1.075916 8.398694 4.442610 5 7 0 1.120329 11.153823 5.092948 6 7 0 2.125791 10.890943 5.957506 7 7 0 2.739729 12.499703 4.489649 8 7 0 -0.505158 7.357805 6.483473 9 7 0 3.779313 4.284777 11.994628 10 6 0 3.068371 11.722564 5.555557 11 6 0 1.508206 12.107778 4.225955 12 6 0 -0.107255 10.392682 5.135210 13 6 0 -0.066055 9.168021 4.179966 14 6 0 -1.360495 8.308934 4.362934 15 6 0 -1.357677 7.090946 3.428100 16 6 0 -1.491113 7.853086 5.792525 17 6 0 -2.205363 7.240711 8.035378 18 6 0 -0.886387 7.012513 7.763411 19 6 0 2.993010 4.750006 11.280900 20 6 0 0.113072 6.438020 8.683203 21 6 0 -0.104036 6.415751 10.065688 22 6 0 0.834624 5.860861 10.920555 23 6 0 2.016608 5.324461 10.398239 24 6 0 2.249151 5.351231 9.019388 25 6 0 1.301623 5.904928 8.172557 26 6 0 0.048616 9.657474 2.738920 27 6 0 1.174552 9.344553 1.979865 28 6 0 1.292226 9.826358 0.686056 29 6 0 0.322374 10.622760 0.099412 30 6 0 -0.806473 10.941929 0.845699 31 6 0 -0.921982 10.458228 2.137358 32 1 0 4.026181 11.775214 6.052844 33 1 0 0.868651 12.478520 3.437741 34 1 0 0.945602 7.984823 5.312583 35 1 0 -2.220455 8.939511 4.125046 36 1 0 -2.753215 7.027923 8.941050 37 1 0 -1.004634 6.851779 10.484431 38 1 0 0.662276 5.848840 11.990679 39 1 0 3.167269 4.937626 8.618023 40 1 0 1.476134 5.923239 7.103266 41 1 0 1.956078 8.733253 2.410516 42 1 0 0.450903 10.982975 -0.913994 43 1 0 -1.596985 11.561106 0.438677 44 1 0 -0.943547 11.046103 4.882732 45 1 0 -0.223652 10.055664 6.165874 46 1 0 -0.469846 6.482160 3.610079 47 1 0 -2.246588 6.478271 3.596309 48 1 0 -1.352092 7.411012 2.383746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726239 5.419515 0.000000 4 O 4.657312 4.243055 4.783705 0.000000 5 N 5.457435 3.892355 5.519512 2.831192 0.000000 6 N 5.954401 5.199176 6.141929 3.099750 1.351858 7 N 7.647146 5.328106 5.423253 4.425919 2.190393 8 N 2.553919 5.241693 7.437401 2.783588 4.357237 9 N 9.351044 12.652189 13.176777 9.014746 10.093918 10 C 7.234690 5.852695 6.038330 4.031952 2.081428 11 C 6.608491 4.021407 5.055864 3.740470 1.346164 12 C 4.090949 3.025073 5.796091 2.419829 1.445020 13 C 4.033548 2.886471 4.877463 1.401765 2.486856 14 C 2.846977 2.997428 5.891884 2.439366 3.844581 15 C 3.720807 3.816026 5.637312 2.943096 5.041746 16 C 1.735411 4.208421 7.182823 2.951203 4.266603 17 C 1.718988 6.302295 9.547700 5.001570 5.918663 18 C 2.540568 6.318601 8.806904 4.098761 5.320594 19 C 8.194541 11.539025 12.278786 7.984383 9.099811 20 C 3.987160 7.602873 9.506980 4.770108 6.011929 21 C 4.706510 8.671155 10.841319 6.078104 6.976857 22 C 6.080501 9.897096 11.638587 6.961507 7.877694 23 C 6.763046 10.175553 11.235106 6.767963 7.932899 24 C 6.292302 9.286395 9.952515 5.622313 7.096566 25 C 4.975339 7.971267 9.017695 4.492473 6.088330 26 C 5.258600 2.375871 3.621111 2.354238 2.988156 27 C 6.427490 3.624454 2.346125 2.639980 3.601067 28 C 7.596574 4.077689 1.341832 4.024514 4.605693 29 C 7.833831 3.615441 2.349018 4.937374 5.084698 30 C 6.909906 2.342864 3.606159 4.790532 4.668681 31 C 5.585906 1.356201 4.063618 3.680688 3.659290 32 H 8.025308 6.927670 6.686752 4.764221 3.122740 33 H 6.785072 3.404648 4.804663 4.206864 2.134918 34 H 4.161074 4.787423 5.732194 0.972175 3.181404 35 H 2.842371 2.270592 6.225243 3.355502 4.123208 36 H 2.456182 7.211424 10.626209 6.064422 6.843631 37 H 4.434249 8.667343 11.355533 6.574590 7.217420 38 H 6.781114 10.749797 12.675702 7.977856 8.713859 39 H 7.115222 9.737480 9.805930 5.812643 7.433520 40 H 4.912357 7.368162 8.028595 3.656110 5.614889 41 H 6.573999 4.512183 2.589265 2.239648 3.708514 42 H 8.868341 4.502383 2.591688 5.980164 6.046542 43 H 7.344748 2.553842 4.505050 5.759924 5.404804 44 H 4.135800 2.329999 6.124308 3.358677 2.077349 45 H 3.526232 3.860521 6.737922 2.721041 2.040443 46 H 4.215349 4.656479 5.524660 2.599152 5.152862 47 H 3.474418 4.393257 6.614865 3.929794 5.952885 48 H 4.613714 3.486330 4.916999 3.333116 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436395 6.398729 0.000000 9 N 9.100682 11.175440 7.627124 0.000000 10 C 1.319702 1.359452 5.716840 9.863456 0.000000 11 C 2.204624 1.319010 5.631364 11.256533 2.085748 12 C 2.431240 3.600223 3.344640 9.973140 3.468412 13 C 3.306403 4.366742 2.962404 9.985082 4.271132 14 C 4.622080 5.864337 2.476476 10.042620 5.717524 15 C 5.742162 6.868062 3.183286 10.375387 6.750397 16 C 4.726287 6.417832 1.301852 8.886861 5.984807 17 C 6.033295 8.042582 2.304955 7.760770 7.351789 18 C 5.232277 7.346801 1.379421 6.863855 6.534471 19 C 8.173231 10.307427 6.484836 1.159361 9.022295 20 C 5.595443 7.824910 2.463133 5.389185 6.814864 21 C 6.471216 8.728899 3.725671 4.831383 7.652955 22 C 7.183362 9.437171 4.870683 3.508399 8.254235 23 C 7.121640 9.323006 5.081258 2.595482 8.092806 24 C 6.330778 8.477019 4.247755 3.511520 7.298160 25 C 5.517794 7.689149 2.868504 4.834466 6.619289 26 C 4.024351 4.287821 4.429088 11.333672 4.617029 27 C 4.372391 4.324785 5.201065 11.518750 4.693299 28 C 5.442091 4.869225 6.552434 12.836609 5.519269 29 C 6.135266 5.351700 7.218100 13.914618 6.206414 30 C 5.893330 5.317948 6.687393 13.771191 6.148704 31 C 4.906088 4.807185 5.354912 12.545096 5.404216 32 H 2.098215 2.150214 6.342868 9.564119 1.080494 33 H 3.232649 2.146600 6.114373 12.199578 3.145692 34 H 3.202234 4.927499 1.966937 8.146777 4.305333 35 H 5.104493 6.116480 3.317562 10.935908 6.145195 36 H 6.901388 8.940234 3.346979 7.715122 8.209268 37 H 6.826966 9.047471 4.063645 5.635276 8.037894 38 H 7.997741 10.237931 5.828310 3.487439 9.038846 39 H 6.603409 8.626197 4.888792 3.493176 7.444721 40 H 5.139349 7.188709 2.523419 5.649302 6.209895 41 H 4.155185 4.372991 4.953637 10.722328 4.479337 42 H 7.073276 6.061233 8.293276 14.919004 7.018064 43 H 6.690713 6.008196 7.443076 14.676155 6.926331 44 H 3.255772 3.979194 4.044515 10.890363 4.123806 45 H 2.502198 4.191025 2.731036 9.126951 3.740115 46 H 5.628953 6.876470 3.004063 9.653212 6.615565 47 H 6.645647 7.868866 3.484520 10.566677 7.719459 48 H 6.080901 6.860947 4.186633 11.334625 6.941928 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335054 1.553699 0.000000 14 C 4.762293 2.551280 1.564316 0.000000 15 C 5.832535 3.921637 2.558873 1.535388 0.000000 16 C 5.436218 2.965919 2.521942 1.506184 2.487804 17 C 7.210454 4.769482 4.812002 3.916855 4.687005 18 C 6.649014 4.352014 4.261482 3.669976 4.361558 19 C 10.301150 8.900615 8.905055 8.915001 9.277659 20 C 7.345720 5.317532 5.269168 4.933198 5.495955 21 C 8.312700 6.334477 6.497550 6.138749 6.788599 22 C 9.181250 7.409099 7.562015 7.335803 7.902922 23 C 9.185257 7.609017 7.601142 7.532384 7.942866 24 C 8.317267 6.786437 6.583925 6.592429 6.877378 25 C 7.354841 5.599138 5.334707 5.232528 5.566722 26 C 3.216468 2.511381 1.526214 2.538027 3.006609 27 C 3.576543 3.563398 2.531939 3.630150 3.686233 28 C 4.216919 4.698323 3.806014 4.781102 4.692896 29 C 4.543108 5.059325 4.349490 5.134536 5.135800 30 C 4.259469 4.380694 3.848675 4.428379 4.669335 31 C 3.604035 3.107280 2.563102 3.124891 3.632414 32 H 3.128629 4.454070 5.201108 6.624740 7.603787 33 H 1.080631 2.860859 3.519088 4.817730 5.829458 34 H 4.300702 2.633962 1.925157 2.514949 3.107313 35 H 4.893977 2.756401 2.167180 1.092588 2.155763 36 H 8.136139 5.727751 5.871011 4.953767 5.687189 37 H 8.550346 6.477458 6.781754 6.302593 7.069205 38 H 10.009038 8.260517 8.517902 8.265964 8.884864 39 H 8.570521 7.253284 6.931592 7.069098 7.214376 40 H 6.821178 5.133837 4.631699 4.609493 4.785486 41 H 3.857956 3.799342 2.721948 3.871904 3.835834 42 H 5.366763 6.103512 5.432286 6.186892 6.105132 43 H 4.927934 5.063786 4.697642 5.102190 5.382959 44 H 2.751291 1.090912 2.188850 2.817115 4.234469 45 H 3.312672 1.090596 2.180958 2.755735 4.191775 46 H 5.994962 4.213036 2.775188 2.167291 1.091779 47 H 6.796049 4.718853 3.511429 2.173522 1.092623 48 H 5.799539 4.243881 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226352 1.365920 0.000000 19 C 7.736842 6.615142 5.704507 0.000000 20 C 3.596086 2.537544 1.474781 4.229831 0.000000 21 C 4.716973 3.036164 2.503733 3.720638 1.399606 22 C 5.972830 4.412454 3.775678 2.454074 2.420639 23 C 6.317488 5.203861 4.268398 1.436123 2.793710 24 C 5.537283 4.937723 3.764166 2.455450 2.420117 25 C 4.154425 3.755274 2.486269 3.722422 1.399143 26 C 3.866664 6.242887 5.754612 10.281932 6.760439 27 C 4.885348 7.247015 6.567746 10.532137 7.383049 28 C 6.141401 8.539979 7.921681 11.870667 8.765021 29 C 6.585694 8.989286 8.557561 12.909190 9.551822 30 C 5.872033 8.206545 7.956219 12.714928 9.086100 31 C 4.524480 6.840038 6.597475 11.468013 7.751225 32 H 6.774318 7.957657 7.052849 8.817798 7.121576 33 H 5.701591 7.617248 7.188102 11.214186 8.035758 34 H 2.487023 4.230355 3.210627 7.090608 3.800892 35 H 2.119610 4.263431 4.327904 9.794816 5.699087 36 H 3.490989 1.079658 2.207287 6.609304 2.937698 37 H 4.822164 2.755155 2.728328 4.586172 2.159835 38 H 6.860845 5.079868 4.649977 2.672742 3.404138 39 H 6.179310 5.874423 4.633319 2.675160 3.403462 40 H 3.774508 4.019700 2.683993 4.596740 2.149219 41 H 4.908748 7.154324 6.300320 9.778813 6.929023 42 H 7.651473 10.057413 9.635884 13.929381 10.624356 43 H 6.513395 8.760468 8.651379 13.601946 9.856090 44 H 3.364954 5.100233 4.956958 9.801729 6.065843 45 H 2.568501 3.917420 3.500301 8.041170 4.420144 46 H 2.772273 4.813595 4.207725 8.592626 5.106694 47 H 2.698930 4.504259 4.415914 9.460086 5.607683 48 H 3.440136 5.718219 5.414469 10.252815 6.540381 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408694 1.386187 0.000000 26 C 8.013339 9.053797 9.017382 7.926561 6.721313 27 C 8.694435 9.601437 9.366922 8.164329 7.084956 28 C 10.077663 10.985424 10.729320 9.507202 8.451355 29 C 10.826236 11.833647 11.705051 10.538855 9.401730 30 C 10.295042 11.402331 11.435766 10.363490 9.137740 31 C 8.936950 10.068068 10.160366 9.137825 7.880393 32 H 7.866731 8.298205 8.033246 7.295600 6.810041 33 H 9.035096 9.989348 10.047233 9.157446 8.112833 34 H 5.114268 5.997739 5.838534 4.730270 3.554176 35 H 6.792630 8.061671 8.388936 7.537090 6.164096 36 H 2.942399 4.260641 5.270331 5.276467 4.277079 37 H 1.084686 2.134243 3.386449 3.871062 3.400016 38 H 2.148072 1.083981 2.155239 3.405049 3.871687 39 H 3.870662 3.405180 2.154723 1.084022 2.148196 40 H 3.393443 3.871321 3.392270 2.143892 1.083593 41 H 8.259330 9.051467 8.684886 7.429748 6.452042 42 H 11.904659 12.901157 12.745071 11.559512 10.443931 43 H 11.017391 12.176833 12.294172 11.268714 10.010353 44 H 7.000570 8.154995 8.480597 7.728960 6.503493 45 H 5.335899 6.428320 6.731713 6.032329 4.856115 46 H 6.466306 7.451893 7.321328 6.158942 4.928236 47 H 6.815226 7.969921 8.110017 7.133841 5.818984 48 H 7.846045 8.947726 8.940578 7.825817 6.543763 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393474 1.384085 32 H 5.593562 5.534353 6.330479 7.105609 7.152850 33 H 3.019786 3.469975 3.845147 3.858329 3.447584 34 H 3.197826 3.606701 4.991608 5.875736 5.636248 35 H 2.754179 4.036327 4.995206 5.050251 4.094281 36 H 7.295973 8.321793 9.609462 10.027794 9.200215 37 H 8.305072 9.126359 10.494373 11.127887 10.472524 38 H 10.023838 10.615971 12.000500 12.818271 12.341286 39 H 8.158849 8.213225 9.504293 10.629247 10.594871 40 H 5.918601 6.168110 7.513238 8.512968 8.339945 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146101 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740184 3.975959 4.909027 4.966077 4.040702 45 H 3.460738 4.470272 5.690244 6.117328 5.424888 46 H 3.333218 3.681703 4.778961 5.486070 5.257818 47 H 4.013777 4.746858 5.674721 6.000386 5.437281 48 H 2.671090 3.207122 3.963391 4.282212 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445914 0.000000 33 H 2.996489 4.159736 0.000000 34 H 4.437078 4.940143 4.869730 0.000000 35 H 2.818410 7.125873 4.747583 3.513630 0.000000 36 H 7.836494 8.765769 8.550634 5.269030 5.208829 37 H 9.093236 8.317949 9.210063 5.642272 6.802840 38 H 10.992919 9.038564 10.823493 7.017098 8.929197 39 H 9.444471 7.353263 9.433136 5.014693 8.076478 40 H 7.139841 6.469292 7.535039 2.781751 5.624274 41 H 3.366510 5.177394 4.032954 3.162784 4.519467 42 H 3.386875 7.870647 4.620473 6.928485 6.058368 43 H 2.134827 7.948881 3.989410 6.558163 4.566266 44 H 2.807693 5.157418 2.724679 3.622857 2.577268 45 H 4.108366 4.585925 3.808683 2.526588 3.065615 46 H 4.264088 7.361914 6.146349 2.675820 3.060784 47 H 4.441077 8.569702 6.762606 3.924968 2.517529 48 H 3.087268 7.838007 5.632250 3.766530 2.474367 36 37 38 39 40 36 H 0.000000 37 H 2.338928 0.000000 38 H 4.728218 2.460337 0.000000 39 H 6.286956 4.955022 4.298850 0.000000 40 H 4.741853 4.295193 4.955271 2.475047 0.000000 41 H 8.230034 8.803060 10.088274 7.376103 5.490758 42 H 11.091921 12.211039 13.890090 11.609661 9.535643 43 H 9.704482 11.110617 13.083691 11.552934 9.254531 44 H 5.990879 6.998224 8.950594 8.256192 6.085176 45 H 4.823640 5.433668 7.239515 6.611028 4.565623 46 H 5.825022 6.905023 8.480404 6.379160 4.037522 47 H 5.396763 7.009151 8.906353 7.543278 5.144460 48 H 6.716260 8.127397 9.939378 8.087550 5.699667 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457460 5.962424 4.521264 0.000000 45 H 4.539021 7.172132 6.078913 1.773605 0.000000 46 H 3.520153 6.447663 6.092940 4.761682 4.400299 47 H 4.914615 6.921824 6.018956 4.921168 4.846924 48 H 3.562727 5.185055 4.589830 4.430093 4.751006 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329301 0.0729432 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5984803505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5560304080 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000002 0.000007 -0.000008 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3164 1764. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 3672 3671. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 3 cycles NFock= 3 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 -0.000000013 0.000000143 0.000000037 2 9 0.000000165 0.000000919 0.000000633 3 9 -0.000000201 0.000000881 0.000000092 4 8 -0.000000096 0.000000150 -0.000000104 5 7 0.000000213 0.000000058 0.000000495 6 7 0.000000473 -0.000000492 0.000000370 7 7 0.000000398 -0.000000153 0.000000872 8 7 -0.000000030 -0.000000076 -0.000000234 9 7 -0.000000223 -0.000001814 -0.000001175 10 6 0.000000509 -0.000000334 0.000000374 11 6 0.000000463 0.000000118 0.000000726 12 6 0.000000240 0.000000124 0.000000352 13 6 0.000000056 0.000000378 0.000000222 14 6 -0.000000080 0.000000456 0.000000054 15 6 -0.000000302 0.000000650 -0.000000173 16 6 -0.000000145 0.000000282 -0.000000117 17 6 -0.000000048 -0.000000281 -0.000000164 18 6 -0.000000115 -0.000000362 -0.000000132 19 6 -0.000000229 -0.000001543 -0.000001067 20 6 -0.000000108 -0.000000674 -0.000000383 21 6 -0.000000025 -0.000000988 -0.000000394 22 6 0.000000018 -0.000001349 -0.000000696 23 6 -0.000000061 -0.000001298 -0.000000703 24 6 -0.000000182 -0.000000980 -0.000000610 25 6 -0.000000143 -0.000000714 -0.000000589 26 6 -0.000000056 0.000000622 0.000000273 27 6 -0.000000040 0.000000608 0.000000085 28 6 -0.000000147 0.000000963 0.000000172 29 6 -0.000000034 0.000001126 0.000000496 30 6 0.000000097 0.000001123 0.000000599 31 6 0.000000040 0.000000946 0.000000410 32 1 0.000000451 -0.000000644 0.000000486 33 1 0.000000370 0.000000384 0.000000835 34 1 -0.000000072 -0.000000083 -0.000000098 35 1 -0.000000027 0.000000632 0.000000243 36 1 0.000000030 -0.000000352 -0.000000166 37 1 0.000000011 -0.000000935 -0.000000303 38 1 -0.000000005 -0.000001462 -0.000000616 39 1 -0.000000296 -0.000000997 -0.000000929 40 1 -0.000000234 -0.000000451 -0.000000678 41 1 -0.000000128 0.000000413 -0.000000039 42 1 -0.000000054 0.000001329 0.000000531 43 1 0.000000123 0.000001332 0.000000781 44 1 0.000000276 0.000000278 0.000000618 45 1 0.000000251 -0.000000074 0.000000433 46 1 -0.000000380 0.000000501 -0.000000390 47 1 -0.000000392 0.000000741 -0.000000282 48 1 -0.000000321 0.000000900 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS 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 0.000000108 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 DE= -1.36D-10 DEPred=-2.96D-11 R= 4.60D+00 Trust test= 4.60D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00020 0.00158 0.00200 0.00453 Eigenvalues --- 0.00572 0.00691 0.00799 0.01033 0.01258 Eigenvalues --- 0.01427 0.01702 0.01716 0.01760 0.01844 Eigenvalues --- 0.01904 0.01963 0.02025 0.02077 0.02113 Eigenvalues --- 0.02164 0.02210 0.02315 0.02332 0.02377 Eigenvalues --- 0.02424 0.02458 0.02679 0.02912 0.03017 Eigenvalues --- 0.03143 0.03423 0.03495 0.03829 0.04379 Eigenvalues --- 0.04494 0.04737 0.04890 0.05054 0.05257 Eigenvalues --- 0.05358 0.05551 0.05609 0.06541 0.06946 Eigenvalues --- 0.07555 0.08220 0.08317 0.09163 0.10209 Eigenvalues --- 0.10956 0.11169 0.12096 0.12532 0.13581 Eigenvalues --- 0.13777 0.14031 0.14509 0.14680 0.15077 Eigenvalues --- 0.15379 0.15568 0.15605 0.15833 0.16042 Eigenvalues --- 0.16546 0.16692 0.18028 0.18881 0.19439 Eigenvalues --- 0.19740 0.20378 0.20993 0.21154 0.21329 Eigenvalues --- 0.21894 0.22272 0.22420 0.22940 0.23310 Eigenvalues --- 0.23826 0.24255 0.24903 0.25840 0.26216 Eigenvalues --- 0.27069 0.28076 0.28263 0.28860 0.30027 Eigenvalues --- 0.30210 0.30460 0.31577 0.32442 0.32780 Eigenvalues --- 0.33182 0.33341 0.33938 0.34251 0.34384 Eigenvalues --- 0.34720 0.35014 0.35238 0.35447 0.35567 Eigenvalues --- 0.35698 0.35828 0.36090 0.36604 0.36739 Eigenvalues --- 0.36866 0.37793 0.38128 0.38678 0.39321 Eigenvalues --- 0.39904 0.41248 0.41702 0.42318 0.42874 Eigenvalues --- 0.44356 0.45839 0.46200 0.46827 0.47424 Eigenvalues --- 0.47746 0.48763 0.49183 0.50547 0.51074 Eigenvalues --- 0.51727 0.52918 0.53856 0.55891 0.59203 Eigenvalues --- 0.61477 0.66861 1.23630 Eigenvalue 1 is 3.10D-09 Eigenvector: D73 D74 D75 D76 D63 1 -0.29838 -0.29785 -0.29349 -0.29296 0.27603 D65 D67 D64 D66 D68 1 0.27550 0.26595 0.25592 0.25539 0.24584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 265 264 263 262 261 RFO step: Lambda=-8.25348955D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.53445 0.38824 0.00575 -0.08271 0.15427 Iteration 1 RMS(Cart)= 0.00008253 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00002 0.00002 3.27947 R2 3.24842 0.00000 0.00000 0.00001 0.00001 3.24843 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53569 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83714 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49256 R13 2.46014 0.00000 0.00000 -0.00001 -0.00001 2.46014 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00001 0.00001 2.04184 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90147 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84627 R25 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06317 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00001 0.00001 2.78694 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00001 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63558 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 -0.00001 0.00000 2.10681 A5 2.26125 0.00000 0.00000 0.00001 0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95885 0.00000 0.00000 0.00001 0.00001 1.95886 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12195 0.00000 0.00000 0.00000 0.00000 2.12194 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92926 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95484 0.00000 0.00000 0.00001 0.00001 1.95485 A16 1.90602 0.00000 0.00000 0.00001 0.00000 1.90602 A17 1.85572 0.00000 0.00000 -0.00001 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00001 0.00000 1.91802 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89862 A21 1.91665 0.00000 0.00000 0.00000 0.00000 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-0.00869 0.00000 0.00000 0.00002 0.00002 -0.00867 D124 -3.13967 0.00000 0.00000 0.00001 0.00002 -3.13966 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-5.285889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988545 7.925049 6.666678 2 9 0 -2.032079 10.800218 2.837410 3 9 0 2.387567 9.510104 -0.021521 4 8 0 1.075896 8.398657 4.442559 5 7 0 1.120376 11.153750 5.092992 6 7 0 2.125806 10.890830 5.957574 7 7 0 2.739820 12.499618 4.489780 8 7 0 -0.505166 7.357817 6.483458 9 7 0 3.779408 4.285051 11.994693 10 6 0 3.068419 11.722434 5.555666 11 6 0 1.508296 12.107730 4.226044 12 6 0 -0.107231 10.392647 5.135219 13 6 0 -0.066067 9.168005 4.179946 14 6 0 -1.360513 8.308922 4.362898 15 6 0 -1.357727 7.090955 3.428036 16 6 0 -1.491124 7.853036 5.792478 17 6 0 -2.205394 7.240642 8.035328 18 6 0 -0.886401 7.012501 7.763382 19 6 0 2.993074 4.750177 11.280933 20 6 0 0.113059 6.438038 8.683199 21 6 0 -0.104055 6.415754 10.065681 22 6 0 0.834630 5.860911 10.920555 23 6 0 2.016638 5.324553 10.398251 24 6 0 2.249175 5.351310 9.019399 25 6 0 1.301631 5.904973 8.172564 26 6 0 0.048606 9.657485 2.738908 27 6 0 1.174519 9.344546 1.979831 28 6 0 1.292179 9.826357 0.686024 29 6 0 0.322333 10.622781 0.099402 30 6 0 -0.806490 10.941980 0.845714 31 6 0 -0.921987 10.458270 2.137373 32 1 0 4.026224 11.775033 6.052974 33 1 0 0.868772 12.478499 3.437819 34 1 0 0.945613 7.984811 5.312546 35 1 0 -2.220465 8.939518 4.125047 36 1 0 -2.753255 7.027815 8.940983 37 1 0 -1.004666 6.851755 10.484423 38 1 0 0.662277 5.848878 11.990678 39 1 0 3.167306 4.937724 8.618042 40 1 0 1.476130 5.923265 7.103269 41 1 0 1.956036 8.733219 2.410464 42 1 0 0.450855 10.983000 -0.914004 43 1 0 -1.596989 11.561193 0.438719 44 1 0 -0.943501 11.046098 4.882754 45 1 0 -0.223651 10.055614 6.165878 46 1 0 -0.469885 6.482165 3.609956 47 1 0 -2.246627 6.478272 3.596268 48 1 0 -1.352191 7.411047 2.383691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883105 0.000000 3 F 8.726223 5.419516 0.000000 4 O 4.657326 4.243055 4.783702 0.000000 5 N 5.457493 3.892378 5.519564 2.831180 0.000000 6 N 5.954433 5.199197 6.142028 3.099760 1.351858 7 N 7.647204 5.328162 5.423385 4.425918 2.190394 8 N 2.553917 5.241685 7.437405 2.783590 4.357166 9 N 9.351071 12.652139 13.176790 9.014735 10.093709 10 C 7.234728 5.852733 6.038459 4.031954 2.081428 11 C 6.608562 4.021461 5.055946 3.740465 1.346165 12 C 4.091012 3.025076 5.796108 2.419827 1.445018 13 C 4.033566 2.886474 4.877466 1.401763 2.486862 14 C 2.846971 2.997444 5.891865 2.439363 3.844593 15 C 3.720763 3.816048 5.637282 2.943105 5.041763 16 C 1.735420 4.208437 7.182805 2.951198 4.266605 17 C 1.718994 6.302299 9.547699 5.001584 5.918657 18 C 2.540573 6.318590 8.806907 4.098769 5.320534 19 C 8.194567 11.538988 12.278803 7.984380 9.099635 20 C 3.987168 7.602860 9.507004 4.770126 6.011839 21 C 4.706535 8.671142 10.841348 6.078132 6.976781 22 C 6.080527 9.897071 11.638610 6.961522 7.877581 23 C 6.763066 10.175526 11.235126 6.767966 7.932754 24 C 6.292308 9.286374 9.952536 5.622310 7.096420 25 C 4.975340 7.971255 9.017719 4.492477 6.088208 26 C 5.258611 2.375877 3.621109 2.354231 2.988179 27 C 6.427489 3.624458 2.346125 2.639974 3.601100 28 C 7.596565 4.077691 1.341830 4.024508 4.605742 29 C 7.833823 3.615443 2.349013 4.937368 5.084756 30 C 6.909910 2.342865 3.606156 4.790529 4.668729 31 C 5.585917 1.356202 4.063618 3.680683 3.659320 32 H 8.025335 6.927710 6.686897 4.764220 3.122742 33 H 6.785155 3.404711 4.804700 4.206842 2.134915 34 H 4.161110 4.787428 5.732192 0.972172 3.181340 35 H 2.842355 2.270617 6.225235 3.355495 4.123222 36 H 2.456187 7.211430 10.626207 6.064439 6.843638 37 H 4.434288 8.667338 11.355568 6.574630 7.217374 38 H 6.781148 10.749774 12.675729 7.977878 8.713759 39 H 7.115225 9.737461 9.805952 5.812633 7.433362 40 H 4.912339 7.368159 8.028621 3.656108 5.614780 41 H 6.573992 4.512187 2.589270 2.239641 3.708538 42 H 8.868329 4.502386 2.591679 5.980157 6.046603 43 H 7.344756 2.553841 4.505049 5.759921 5.404844 44 H 4.135884 2.329998 6.124312 3.358673 2.077348 45 H 3.526294 3.860512 6.737948 2.721058 2.040440 46 H 4.215342 4.656486 5.524588 2.599155 5.152866 47 H 3.474337 4.393303 6.614843 3.929789 5.952897 48 H 4.613657 3.486343 4.916998 3.333155 5.240394 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436300 6.398656 0.000000 9 N 9.100413 11.175132 7.627134 0.000000 10 C 1.319702 1.359450 5.716747 9.863126 0.000000 11 C 2.204623 1.319009 5.631308 11.256295 2.085745 12 C 2.431236 3.600224 3.344592 9.973017 3.468409 13 C 3.306417 4.366765 2.962390 9.985048 4.271149 14 C 4.622085 5.864363 2.476488 10.042640 5.717535 15 C 5.742180 6.868102 3.183344 10.375494 6.750421 16 C 4.726270 6.417836 1.301848 8.886872 5.984793 17 C 6.033260 8.042566 2.304952 7.760796 7.351754 18 C 5.232186 7.346727 1.379416 6.863873 6.534377 19 C 8.173000 10.307169 6.484846 1.159361 9.022013 20 C 5.595314 7.824793 2.463139 5.389199 6.814723 21 C 6.471100 8.728785 3.725680 4.831384 7.652822 22 C 7.183203 9.437004 4.870689 3.508393 8.254047 23 C 7.121444 9.322799 5.081265 2.595487 8.092574 24 C 6.330583 8.476821 4.247760 3.511537 7.297934 25 C 5.517628 7.688993 2.868510 4.834480 6.619105 26 C 4.024390 4.287879 4.429085 11.333644 4.617079 27 C 4.372458 4.324869 5.201066 11.518741 4.693380 28 C 5.442176 4.869347 6.552434 12.836603 5.519380 29 C 6.135352 5.351838 7.218096 13.914602 6.206532 30 C 5.893394 5.318060 6.687390 13.771162 6.148795 31 C 4.906128 4.807260 5.354904 12.545059 5.404274 32 H 2.098215 2.150218 6.342761 9.563722 1.080497 33 H 3.232645 2.146599 6.114328 12.199364 3.145689 34 H 3.202166 4.927434 1.966956 8.146761 4.305258 35 H 5.104493 6.116516 3.317550 10.935899 6.145209 36 H 6.901366 8.940229 3.346974 7.715153 8.209245 37 H 6.826884 9.047391 4.063658 5.635269 8.037797 38 H 7.997596 10.237773 5.828318 3.487417 9.038670 39 H 6.603203 8.625980 4.888798 3.493197 7.444476 40 H 5.139203 7.188578 2.523418 5.649324 6.209737 41 H 4.155250 4.373057 4.953638 10.722328 4.479408 42 H 7.073369 6.061383 8.293272 14.918989 7.018193 43 H 6.690766 6.008298 7.443072 14.676118 6.926412 44 H 3.255763 3.979196 4.044479 10.890239 4.123802 45 H 2.502184 4.191016 2.730974 9.126827 3.740103 46 H 5.628965 6.876484 3.004167 9.653373 6.615573 47 H 6.645645 7.868901 3.484558 10.566781 7.719468 48 H 6.080954 6.861029 4.186690 11.334749 6.941994 11 12 13 14 15 11 C 0.000000 12 C 2.525477 0.000000 13 C 3.335075 1.553702 0.000000 14 C 4.762325 2.551295 1.564317 0.000000 15 C 5.832576 3.921657 2.558885 1.535389 0.000000 16 C 5.436235 2.965935 2.521941 1.506183 2.487800 17 C 7.210456 4.769492 4.812007 3.916859 4.687012 18 C 6.648962 4.351981 4.261474 3.669984 4.361597 19 C 10.300952 8.900514 8.905029 8.915020 9.277753 20 C 7.345633 5.317482 5.269164 4.933216 5.496021 21 C 8.312619 6.334441 6.497553 6.138771 6.788661 22 C 9.181125 7.409038 7.562005 7.335821 7.902992 23 C 9.185099 7.608935 7.601124 7.532402 7.942947 24 C 8.317114 6.786353 6.583906 6.592445 6.877460 25 C 7.354721 5.599069 5.334695 5.232546 5.566802 26 C 3.216515 2.511385 1.526215 2.538027 3.006617 27 C 3.576600 3.563408 2.531942 3.630140 3.686224 28 C 4.217003 4.698337 3.806016 4.781087 4.692874 29 C 4.543210 5.059342 4.349491 5.134522 5.135777 30 C 4.259558 4.380706 3.848678 4.428377 4.669330 31 C 3.604100 3.107284 2.563101 3.124894 3.632422 32 H 3.128630 4.454067 5.201122 6.624743 7.603804 33 H 1.080629 2.860861 3.519098 4.817765 5.829497 34 H 4.300647 2.633932 1.925156 2.514974 3.107367 35 H 4.894019 2.756409 2.167176 1.092585 2.155766 36 H 8.136154 5.727772 5.871019 4.953769 5.687185 37 H 8.550296 6.477445 6.781770 6.302621 7.069262 38 H 10.008922 8.260466 8.517900 8.265986 8.884931 39 H 8.570353 7.253194 6.931570 7.069114 7.214464 40 H 6.821076 5.133774 4.631687 4.609505 4.785560 41 H 3.857995 3.799350 2.721949 3.871890 3.835820 42 H 5.366870 6.103530 5.432287 6.186877 6.105104 43 H 4.928014 5.063793 4.697644 5.102193 5.382963 44 H 2.751298 1.090910 2.188850 2.817140 4.234495 45 H 3.312669 1.090597 2.180965 2.755744 4.191792 46 H 5.994977 4.213053 2.775192 2.167298 1.091780 47 H 6.796091 4.718868 3.511436 2.173522 1.092622 48 H 5.799611 4.243911 2.822685 2.173364 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432197 0.000000 18 C 2.226354 1.365922 0.000000 19 C 7.736853 6.615167 5.704525 0.000000 20 C 3.596094 2.537545 1.474786 4.229844 0.000000 21 C 4.716991 3.036182 2.503748 3.720644 1.399604 22 C 5.972844 4.412476 3.775692 2.454074 2.420641 23 C 6.317496 5.203879 4.268411 1.436128 2.793718 24 C 5.537282 4.937728 3.764170 2.455459 2.420124 25 C 4.154424 3.755272 2.486269 3.722431 1.399145 26 C 3.866664 6.242892 5.754609 10.281914 6.760443 27 C 4.885338 7.247018 6.567746 10.532135 7.383064 28 C 6.141388 8.539977 7.921679 11.870667 8.765035 29 C 6.585683 8.989282 8.557555 12.909181 9.551829 30 C 5.872033 8.206545 7.956213 12.714909 9.086101 31 C 4.524483 6.840039 6.597467 11.467986 7.751220 32 H 6.774293 7.957606 7.052737 8.817457 7.121408 33 H 5.701616 7.617265 7.188064 11.214011 8.035688 34 H 2.487043 4.230386 3.210648 7.090599 3.800915 35 H 2.119601 4.263415 4.327887 9.794809 5.699078 36 H 3.490996 1.079657 2.207288 6.609333 2.937694 37 H 4.822194 2.755185 2.728349 4.586173 2.159833 38 H 6.860865 5.079896 4.649995 2.672731 3.404140 39 H 6.179306 5.874427 4.633323 2.675167 3.403470 40 H 3.774492 4.019681 2.683979 4.596752 2.149217 41 H 4.908732 7.154326 6.300322 9.778818 6.929042 42 H 7.651460 10.057407 9.635878 13.929373 10.624363 43 H 6.513399 8.760467 8.651371 13.601920 9.856086 44 H 3.364986 5.100254 4.956933 9.801629 6.065799 45 H 2.568514 3.917425 3.500256 8.041067 4.420083 46 H 2.772294 4.813646 4.207813 8.592773 5.106815 47 H 2.698907 4.504238 4.415931 9.460171 5.607727 48 H 3.440129 5.718216 5.414506 10.252925 6.540452 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408041 1.399150 0.000000 24 C 2.786654 2.423844 1.398578 0.000000 25 C 2.412621 2.787738 2.408693 1.386187 0.000000 26 C 8.013347 9.053792 9.017371 7.926552 6.721312 27 C 8.694455 9.601447 9.366926 8.164334 7.084967 28 C 10.077681 10.985433 10.729326 9.507210 8.451368 29 C 10.826246 11.833647 11.705049 10.538856 9.401738 30 C 10.295044 11.402322 11.435755 10.363485 9.137743 31 C 8.936946 10.068053 10.160347 9.137811 7.880388 32 H 7.866568 8.297979 8.032967 7.295328 6.809822 33 H 9.035033 9.989243 10.047097 9.157313 8.112732 34 H 5.114297 5.997752 5.838532 4.730261 3.554177 35 H 6.792622 8.061660 8.388928 7.537083 6.164091 36 H 2.942418 4.260668 5.270351 5.276469 4.277071 37 H 1.084685 2.134244 3.386451 3.871061 3.400014 38 H 2.148075 1.083981 2.155234 3.405042 3.871681 39 H 3.870663 3.405174 2.154720 1.084023 2.148201 40 H 3.393437 3.871315 3.392272 2.143895 1.083595 41 H 8.259356 9.051483 8.684895 7.429756 6.452055 42 H 11.904669 12.901157 12.745069 11.559515 10.443940 43 H 11.017386 12.176817 12.294155 11.268705 10.010354 44 H 7.000535 8.154935 8.480519 7.728883 6.503432 45 H 5.335855 6.428254 6.731627 6.032241 4.856036 46 H 6.466423 7.452017 7.321461 6.159074 4.928368 47 H 6.815264 7.969972 8.110083 7.133907 5.819045 48 H 7.846109 8.947802 8.940673 7.825918 6.543859 26 27 28 29 30 26 C 0.000000 27 C 1.393489 0.000000 28 C 2.406102 1.385613 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442396 2.786111 2.382127 1.390363 0.000000 31 C 1.394686 2.379189 2.721812 2.393475 1.384088 32 H 5.593612 5.534437 6.330600 7.105738 7.152948 33 H 3.019813 3.469997 3.845193 3.858408 3.447666 34 H 3.197823 3.606698 4.991604 5.875733 5.636249 35 H 2.754186 4.036325 4.995201 5.050248 4.094289 36 H 7.295980 8.321796 9.609460 10.027790 9.200215 37 H 8.305089 9.126387 10.494398 11.127903 10.472532 38 H 10.023838 10.615985 12.000513 12.818274 12.341280 39 H 8.158839 8.213229 9.504301 10.629251 10.594868 40 H 5.918604 6.168124 7.513255 8.512982 8.339955 41 H 2.144863 1.081635 2.146940 3.403005 3.867638 42 H 3.906732 3.403307 2.146098 1.083174 2.163147 43 H 3.409245 3.869084 3.379069 2.163226 1.083493 44 H 2.740182 3.975959 4.909030 4.966084 4.040706 45 H 3.460745 4.470290 5.690264 6.117345 5.424896 46 H 3.333199 3.681657 4.778899 5.486010 5.257784 47 H 4.013795 4.746855 5.674711 6.000382 5.437300 48 H 2.671122 3.207146 3.963394 4.282201 3.889814 31 32 33 34 35 31 C 0.000000 32 H 6.445975 0.000000 33 H 2.996549 4.159736 0.000000 34 H 4.437077 4.940060 4.869676 0.000000 35 H 2.818421 7.125881 4.747636 3.513641 0.000000 36 H 7.836496 8.765729 8.550664 5.269062 5.208812 37 H 9.093240 8.317828 9.210030 5.642315 6.802837 38 H 10.992907 9.038351 10.823396 7.017117 8.929189 39 H 9.444459 7.352966 9.432988 5.014675 8.076475 40 H 7.139843 6.469103 7.534952 2.781746 5.624270 41 H 3.366511 5.177469 4.032955 3.162776 4.519460 42 H 3.386878 7.870792 4.620556 6.928481 6.058366 43 H 2.134829 7.948969 3.989490 6.558165 4.566280 44 H 2.807689 5.157416 2.724691 3.622838 2.577292 45 H 4.108364 4.585912 3.808683 2.526575 3.065605 46 H 4.264072 7.361914 6.146353 2.675890 3.060790 47 H 4.441106 8.569699 6.762658 3.925004 2.517543 48 H 3.087283 7.838072 5.632312 3.766604 2.474357 36 37 38 39 40 36 H 0.000000 37 H 2.338966 0.000000 38 H 4.728254 2.460339 0.000000 39 H 6.286955 4.955022 4.298842 0.000000 40 H 4.741827 4.295189 4.955265 2.475056 0.000000 41 H 8.230037 8.803095 10.088297 7.376109 5.490771 42 H 11.091915 12.211055 13.890094 11.609666 9.535658 43 H 9.704482 11.110618 13.083676 11.552929 9.254541 44 H 5.990912 6.998211 8.950542 8.256109 6.085123 45 H 4.823658 5.433648 7.239461 6.610937 4.565552 46 H 5.825063 6.905134 8.480527 6.379293 4.037645 47 H 5.396725 7.009182 8.906400 7.543352 5.144512 48 H 6.716244 8.127450 9.939450 8.087665 5.699765 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950677 2.521474 0.000000 44 H 4.457459 5.962433 4.521263 0.000000 45 H 4.539042 7.172150 6.078913 1.773598 0.000000 46 H 3.520102 6.447596 6.092917 4.761702 4.400330 47 H 4.914600 6.921815 6.018989 4.921200 4.846927 48 H 3.562755 5.185037 4.589831 4.430117 4.751030 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773419 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329277 0.0729440 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5962615566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5538118413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000119 -0.000031 0.000032 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3650 731. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3067 1662. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000003091 -0.000000948 0.000001966 2 9 0.000001703 0.000000290 0.000000861 3 9 0.000001150 0.000000333 -0.000000239 4 8 0.000001846 -0.000000357 -0.000000478 5 7 0.000001003 0.000002656 0.000001626 6 7 0.000001660 -0.000002491 -0.000001775 7 7 0.000001893 -0.000000156 -0.000000247 8 7 0.000006420 -0.000003139 -0.000003869 9 7 -0.000001299 -0.000002629 -0.000002334 10 6 0.000002274 -0.000000167 0.000004136 11 6 -0.000001376 -0.000003275 -0.000000204 12 6 -0.000002741 -0.000001674 0.000001610 13 6 0.000002481 0.000000167 -0.000000920 14 6 0.000003085 -0.000001017 0.000002258 15 6 0.000001298 0.000002127 -0.000001203 16 6 -0.000006670 0.000004820 0.000004091 17 6 0.000000835 -0.000000695 -0.000004799 18 6 -0.000004107 -0.000000670 0.000006483 19 6 -0.000001094 0.000000451 -0.000001958 20 6 0.000002727 -0.000001891 -0.000004049 21 6 0.000000645 0.000001293 0.000000808 22 6 -0.000002140 -0.000002249 -0.000000499 23 6 0.000000614 -0.000001891 0.000000727 24 6 0.000001397 -0.000000911 -0.000001488 25 6 -0.000001880 -0.000001807 -0.000002002 26 6 -0.000004413 0.000002263 0.000000904 27 6 0.000001313 -0.000000403 0.000000661 28 6 -0.000001144 0.000000812 -0.000000226 29 6 -0.000000366 0.000002596 0.000001219 30 6 0.000000320 0.000000513 0.000003014 31 6 0.000000627 0.000001047 -0.000001800 32 1 -0.000001564 0.000000146 -0.000000243 33 1 -0.000000445 0.000001469 0.000000158 34 1 -0.000000742 -0.000000772 0.000001180 35 1 -0.000002154 0.000001379 -0.000001030 36 1 -0.000000547 -0.000000179 0.000001025 37 1 -0.000000557 -0.000001189 -0.000000152 38 1 -0.000000272 -0.000000327 -0.000000480 39 1 -0.000000992 -0.000000453 -0.000001492 40 1 0.000000821 0.000000181 0.000000458 41 1 -0.000000538 0.000001044 -0.000000654 42 1 -0.000000260 0.000001516 0.000000267 43 1 0.000000228 0.000000424 0.000000442 44 1 -0.000000527 0.000001358 -0.000000218 45 1 0.000000567 -0.000000539 -0.000000736 46 1 -0.000000855 0.000001512 0.000000310 47 1 -0.000001098 0.000000516 -0.000000173 48 1 -0.000000220 0.000000915 -0.000000936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006670 RMS 0.000001921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000003894 RMS 0.000001033 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 DE= 9.94D-10 DEPred=-5.29D-11 R=-1.88D+01 Trust test=-1.88D+01 RLast= 3.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00080 0.00179 0.00285 0.00417 Eigenvalues --- 0.00592 0.00720 0.00783 0.00857 0.01073 Eigenvalues --- 0.01357 0.01420 0.01527 0.01601 0.01761 Eigenvalues --- 0.01869 0.01934 0.01993 0.02021 0.02115 Eigenvalues --- 0.02129 0.02134 0.02188 0.02247 0.02321 Eigenvalues --- 0.02399 0.02467 0.02514 0.02633 0.02790 Eigenvalues --- 0.03091 0.03395 0.03533 0.03847 0.04047 Eigenvalues --- 0.04465 0.04601 0.04867 0.05007 0.05282 Eigenvalues --- 0.05365 0.05515 0.05584 0.06418 0.06540 Eigenvalues --- 0.06924 0.07719 0.07996 0.08819 0.10366 Eigenvalues --- 0.11325 0.12087 0.12627 0.13422 0.13605 Eigenvalues --- 0.13939 0.14275 0.14528 0.14714 0.15082 Eigenvalues --- 0.15268 0.15556 0.15566 0.15793 0.16064 Eigenvalues --- 0.16463 0.16677 0.17311 0.18226 0.18780 Eigenvalues --- 0.19196 0.19809 0.20030 0.20866 0.21314 Eigenvalues --- 0.21628 0.21956 0.22156 0.22536 0.23252 Eigenvalues --- 0.23533 0.24005 0.24482 0.25672 0.26285 Eigenvalues --- 0.26757 0.27837 0.28348 0.28821 0.29125 Eigenvalues --- 0.29977 0.31017 0.31395 0.31751 0.32908 Eigenvalues --- 0.33201 0.33398 0.33767 0.34271 0.34499 Eigenvalues --- 0.34835 0.34980 0.35159 0.35342 0.35579 Eigenvalues --- 0.35600 0.35795 0.35958 0.36231 0.36405 Eigenvalues --- 0.36762 0.37185 0.37367 0.38680 0.39364 Eigenvalues --- 0.39975 0.41218 0.41718 0.42987 0.43462 Eigenvalues --- 0.43574 0.44883 0.45659 0.46253 0.47338 Eigenvalues --- 0.47690 0.48059 0.48459 0.49514 0.50286 Eigenvalues --- 0.50686 0.51059 0.51921 0.54480 0.57028 Eigenvalues --- 0.60412 0.62644 1.22794 Eigenvalue 1 is 1.59D-08 Eigenvector: D75 D76 D73 D74 D63 1 -0.27196 -0.27005 -0.26561 -0.26370 0.25391 D65 D67 D64 D30 D32 1 0.22916 0.22312 0.21123 -0.20114 -0.19412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 266 265 264 263 262 RFO step: Lambda=-5.77714347D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02212 0.44163 0.75725 0.01418 -0.23518 Iteration 1 RMS(Cart)= 0.00004828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27947 0.00000 -0.00002 0.00000 -0.00002 3.27945 R2 3.24843 0.00000 -0.00001 0.00000 -0.00001 3.24842 R3 2.56285 0.00000 0.00000 0.00000 0.00000 2.56285 R4 2.53569 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00001 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49256 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46014 0.00000 0.00001 0.00000 0.00001 2.46015 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 -0.00001 0.00000 0.00000 2.04184 R17 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93607 0.00000 0.00000 0.00001 0.00000 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00001 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 -0.00001 -0.00001 2.95612 R22 2.88413 0.00000 0.00000 0.00000 -0.00001 2.88412 R23 2.90147 0.00000 0.00000 -0.00001 -0.00001 2.90146 R24 2.84627 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00001 0.00000 0.00001 2.06469 R26 2.06317 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78694 0.00000 -0.00001 -0.00001 -0.00001 2.78693 R32 2.71389 0.00000 -0.00001 0.00000 -0.00001 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 -0.00001 0.00000 -0.00001 2.64400 R35 2.61834 0.00000 0.00000 0.00000 0.00000 2.61834 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61951 R41 2.04851 0.00000 0.00000 0.00000 -0.00001 2.04850 R42 2.04770 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00000 0.00000 2.63331 R44 2.63558 0.00000 0.00000 0.00000 -0.00001 2.63557 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62741 0.00000 0.00000 0.00000 0.00000 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61555 0.00000 -0.00001 0.00000 -0.00001 2.61554 R51 2.04751 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A4 2.10681 0.00000 0.00000 -0.00001 0.00000 2.10681 A5 2.26125 0.00000 -0.00001 0.00000 -0.00001 2.26125 A6 1.78636 0.00000 0.00000 0.00000 0.00000 1.78636 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78503 A8 1.95886 0.00000 -0.00001 0.00000 -0.00001 1.95885 A9 2.01128 0.00000 0.00000 0.00000 0.00000 2.01128 A10 2.12194 0.00000 0.00000 0.00000 0.00000 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00000 2.14994 A12 1.92926 0.00000 0.00000 0.00000 0.00000 1.92925 A13 2.14404 0.00000 0.00000 0.00000 0.00000 2.14404 A14 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A15 1.95485 0.00000 -0.00001 0.00000 0.00000 1.95485 A16 1.90602 0.00000 -0.00001 0.00001 0.00000 1.90603 A17 1.85571 0.00000 0.00001 -0.00001 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92854 A19 1.91802 0.00000 -0.00001 0.00000 -0.00001 1.91801 A20 1.89862 0.00000 0.00001 -0.00001 0.00001 1.89863 A21 1.91665 0.00000 0.00000 0.00001 0.00001 1.91666 A22 1.92922 0.00000 0.00000 0.00000 0.00001 1.92923 A23 1.86680 0.00000 0.00001 0.00000 0.00001 1.86681 A24 1.91669 0.00000 -0.00001 -0.00001 -0.00002 1.91667 A25 1.90681 0.00000 0.00000 -0.00001 -0.00001 1.90680 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94220 0.00000 -0.00001 0.00000 -0.00001 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92729 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91555 0.00000 0.00000 0.00000 0.00001 1.91556 A31 1.90362 0.00000 -0.00001 0.00000 -0.00001 1.90362 A32 1.88921 0.00000 0.00001 0.00000 0.00001 1.88922 A33 1.92022 0.00000 -0.00001 0.00000 -0.00001 1.92021 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92794 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92803 A36 1.89996 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00000 1.89195 A39 1.98439 0.00000 0.00001 0.00000 0.00000 1.98440 A40 2.14169 0.00000 0.00002 0.00001 0.00002 2.14171 A41 2.15704 0.00000 -0.00002 -0.00001 -0.00003 2.15701 A42 1.92614 0.00000 0.00000 0.00000 0.00000 1.92614 A43 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 0.00000 0.00000 1.99303 A46 2.08165 0.00000 -0.00001 -0.00001 -0.00002 2.08163 A47 2.20844 0.00000 0.00001 0.00001 0.00001 2.20845 A48 2.11430 0.00000 -0.00002 0.00000 -0.00002 2.11428 A49 2.09034 0.00000 0.00001 0.00000 0.00001 2.09035 A50 2.07854 0.00000 0.00001 0.00000 0.00001 2.07855 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00000 0.00000 0.00000 2.07748 A54 2.08923 0.00000 -0.00001 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00001 0.00000 0.00001 2.09278 A57 2.09240 0.00000 0.00000 0.00000 0.00001 2.09240 A58 2.09504 0.00000 -0.00001 0.00000 -0.00001 2.09504 A59 2.09574 0.00000 0.00000 0.00000 0.00000 2.09574 A60 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A61 2.09272 0.00000 0.00001 0.00000 0.00000 2.09272 A62 2.10036 0.00000 -0.00001 0.00000 -0.00001 2.10035 A63 2.10586 0.00000 -0.00001 0.00000 -0.00001 2.10586 A64 2.08348 0.00000 0.00001 0.00000 0.00001 2.08349 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 -0.00001 2.09787 A67 2.14015 0.00000 0.00001 0.00000 0.00001 2.14016 A68 2.04462 0.00000 0.00000 0.00000 0.00000 2.04462 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08730 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00000 0.00000 2.07113 A73 2.07571 0.00000 0.00000 0.00000 0.00001 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09938 0.00000 0.00000 0.00000 0.00000 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 -0.00001 0.00000 -0.00001 2.08492 A82 2.05092 0.00000 0.00000 0.00000 0.00001 2.05093 A83 2.14729 0.00000 0.00000 0.00000 0.00000 2.14729 A84 3.14009 0.00000 0.00002 0.00001 0.00002 3.14012 A85 3.14378 0.00000 0.00004 0.00000 0.00004 3.14382 D1 -0.00064 0.00000 0.00000 0.00000 0.00001 -0.00064 D2 3.12915 0.00000 -0.00004 -0.00001 -0.00004 3.12911 D3 0.00839 0.00000 0.00001 0.00000 0.00001 0.00839 D4 -3.11022 0.00000 -0.00002 0.00001 -0.00001 -3.11023 D5 1.21045 0.00000 0.00005 -0.00002 0.00003 1.21047 D6 -0.90698 0.00000 0.00006 -0.00002 0.00004 -0.90694 D7 -3.00550 0.00000 0.00005 -0.00002 0.00003 -3.00547 D8 0.00665 0.00000 0.00002 -0.00001 0.00002 0.00666 D9 3.08191 0.00000 -0.00001 -0.00001 -0.00002 3.08189 D10 -0.00843 0.00000 -0.00001 0.00000 -0.00001 -0.00844 D11 3.13697 0.00000 0.00000 0.00003 0.00003 3.13701 D12 -3.07604 0.00000 0.00002 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3.05051 0.00000 0.00003 -0.00001 0.00002 3.05052 D32 -1.11678 0.00000 0.00002 -0.00002 0.00000 -1.11679 D33 3.05483 0.00000 0.00002 -0.00001 0.00002 3.05485 D34 -1.10342 0.00000 0.00002 0.00000 0.00002 -1.10340 D35 1.01247 0.00000 0.00001 -0.00001 0.00000 1.01248 D36 -1.13298 0.00000 0.00003 -0.00001 0.00002 -1.13296 D37 0.99195 0.00000 0.00003 0.00000 0.00003 0.99198 D38 3.10785 0.00000 0.00002 -0.00001 0.00001 3.10785 D39 -1.02884 0.00000 0.00000 -0.00001 -0.00001 -1.02885 D40 1.10300 0.00000 0.00000 -0.00001 -0.00001 1.10299 D41 -3.11763 0.00000 0.00001 -0.00001 0.00000 -3.11762 D42 3.13694 0.00000 0.00000 -0.00002 -0.00002 3.13692 D43 -1.01441 0.00000 0.00000 -0.00002 -0.00002 -1.01443 D44 1.04815 0.00000 0.00001 -0.00002 0.00000 1.04815 D45 1.03323 0.00000 0.00001 -0.00001 0.00000 1.03323 D46 -3.11812 0.00000 0.00001 0.00000 0.00000 -3.11812 D47 -1.05556 0.00000 0.00002 0.00000 0.00002 -1.05554 D48 -0.03566 0.00000 -0.00002 0.00000 -0.00002 -0.03568 D49 -3.14105 0.00000 -0.00001 0.00001 0.00000 -3.14105 D50 2.03798 0.00000 -0.00001 0.00000 -0.00001 2.03798 D51 -1.06741 0.00000 0.00000 0.00002 0.00002 -1.06740 D52 -2.13559 0.00000 -0.00003 -0.00001 -0.00004 -2.13562 D53 1.04220 0.00000 -0.00001 0.00000 -0.00001 1.04219 D54 1.00215 0.00000 0.00004 -0.00002 0.00002 1.00218 D55 3.10021 0.00000 0.00004 -0.00002 0.00002 3.10023 D56 -1.08986 0.00000 0.00004 -0.00001 0.00003 -1.08983 D57 -1.13646 0.00000 0.00005 -0.00002 0.00002 -1.13644 D58 0.96160 0.00000 0.00004 -0.00002 0.00002 0.96162 D59 3.05471 0.00000 0.00005 -0.00002 0.00003 3.05474 D60 3.07973 0.00000 0.00004 -0.00002 0.00001 3.07974 D61 -1.10540 0.00000 0.00003 -0.00002 0.00001 -1.10539 D62 0.98772 0.00000 0.00004 -0.00002 0.00002 0.98773 D63 2.36335 0.00000 -0.00003 0.00005 0.00002 2.36337 D64 -0.79121 0.00000 -0.00008 0.00004 -0.00004 -0.79125 D65 -1.77239 0.00000 -0.00005 0.00005 0.00001 -1.77239 D66 1.35623 0.00000 -0.00009 0.00004 -0.00005 1.35618 D67 0.30349 0.00000 -0.00005 0.00005 0.00000 0.30350 D68 -2.85106 0.00000 -0.00009 0.00004 -0.00005 -2.85112 D69 -0.01438 0.00000 -0.00002 0.00000 -0.00002 -0.01440 D70 3.13979 0.00000 -0.00002 -0.00001 -0.00003 3.13975 D71 3.10200 0.00000 0.00001 -0.00001 0.00000 3.10200 D72 -0.02702 0.00000 0.00001 -0.00003 -0.00002 -0.02704 D73 2.82942 0.00000 0.00001 -0.00005 -0.00003 2.82938 D74 -0.31147 0.00000 0.00002 -0.00004 -0.00002 -0.31149 D75 -0.32532 0.00000 0.00001 -0.00003 -0.00002 -0.32534 D76 2.81698 0.00000 0.00002 -0.00003 0.00000 2.81697 D77 3.12946 0.00000 -0.00002 0.00000 -0.00002 3.12944 D78 -0.03279 0.00000 0.00001 0.00001 0.00002 -0.03278 D79 -0.01284 0.00000 -0.00003 0.00000 -0.00003 -0.01287 D80 3.10810 0.00000 0.00000 0.00000 0.00000 3.10810 D81 -3.13303 0.00000 0.00001 -0.00001 0.00000 -3.13303 D82 0.00335 0.00000 0.00003 -0.00001 0.00002 0.00337 D83 0.00925 0.00000 0.00002 0.00000 0.00002 0.00926 D84 -3.13755 0.00000 0.00004 0.00000 0.00003 -3.13752 D85 0.00726 0.00000 0.00002 0.00000 0.00002 0.00728 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11392 0.00000 -0.00001 0.00000 -0.00001 -3.11394 D88 0.01750 0.00000 -0.00002 -0.00001 -0.00003 0.01747 D89 3.14008 0.00000 0.00003 0.00000 0.00003 3.14010 D90 0.00201 0.00000 0.00001 0.00000 0.00001 0.00202 D91 0.00860 0.00000 0.00004 0.00000 0.00004 0.00865 D92 -3.12947 0.00000 0.00002 0.00001 0.00003 -3.12944 D93 3.13958 0.00000 -0.00004 0.00000 -0.00004 3.13954 D94 0.00022 0.00000 -0.00003 0.00001 -0.00003 0.00019 D95 -0.00554 0.00000 -0.00002 -0.00001 -0.00003 -0.00556 D96 3.13829 0.00000 -0.00002 0.00000 -0.00001 3.13828 D97 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D98 -3.13652 0.00000 -0.00001 0.00001 0.00000 -3.13652 D99 3.13919 0.00000 0.00000 0.00000 0.00000 3.13919 D100 0.00283 0.00000 -0.00002 0.00000 -0.00002 0.00281 D101 -3.10665 0.00000 0.00001 0.00001 0.00002 -3.10662 D102 0.02491 0.00000 0.00001 0.00001 0.00002 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13225 0.00000 0.00000 -0.00001 -0.00001 3.13224 D105 -0.02619 0.00000 -0.00001 0.00000 -0.00001 -0.02620 D106 3.10461 0.00000 -0.00001 -0.00001 -0.00003 3.10458 D107 -3.13262 0.00000 0.00000 0.00001 0.00001 -3.13261 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00093 0.00000 0.00000 0.00001 0.00001 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13054 0.00000 0.00001 0.00001 0.00002 -3.13052 D113 -3.14119 0.00000 0.00000 0.00000 -0.00001 -3.14120 D114 -0.00109 0.00000 0.00001 -0.00001 0.00000 -0.00109 D115 -0.00145 0.00000 -0.00001 -0.00001 -0.00002 -0.00147 D116 3.13865 0.00000 0.00000 -0.00001 -0.00001 3.13865 D117 0.00033 0.00000 0.00001 0.00001 0.00002 0.00034 D118 3.14131 0.00000 0.00002 0.00001 0.00003 3.14134 D119 -3.13976 0.00000 0.00000 0.00001 0.00000 -3.13975 D120 0.00122 0.00000 0.00001 0.00001 0.00002 0.00124 D121 3.13232 0.00000 -0.00001 -0.00001 -0.00002 3.13230 D122 0.00133 0.00000 0.00000 0.00000 -0.00001 0.00133 D123 -0.00867 0.00000 -0.00002 -0.00001 -0.00004 -0.00870 D124 -3.13966 0.00000 -0.00002 -0.00001 -0.00002 -3.13968 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.020745D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988550 7.925081 6.666722 2 9 0 -2.032069 10.800185 2.837392 3 9 0 2.387642 9.510090 -0.021449 4 8 0 1.075892 8.398654 4.442607 5 7 0 1.120337 11.153782 5.092977 6 7 0 2.125796 10.890839 5.957518 7 7 0 2.739768 12.499644 4.489727 8 7 0 -0.505182 7.357813 6.483464 9 7 0 3.779401 4.284936 11.994599 10 6 0 3.068397 11.722449 5.555597 11 6 0 1.508231 12.107767 4.226025 12 6 0 -0.107259 10.392664 5.135211 13 6 0 -0.066067 9.168000 4.179966 14 6 0 -1.360520 8.308940 4.362927 15 6 0 -1.357728 7.090969 3.428077 16 6 0 -1.491144 7.853075 5.792512 17 6 0 -2.205404 7.240630 8.035346 18 6 0 -0.886416 7.012485 7.763390 19 6 0 2.993069 4.750132 11.280881 20 6 0 0.113062 6.438030 8.683181 21 6 0 -0.104036 6.415777 10.065668 22 6 0 0.834647 5.860924 10.920537 23 6 0 2.016642 5.324547 10.398221 24 6 0 2.249173 5.351306 9.019368 25 6 0 1.301624 5.904962 8.172536 26 6 0 0.048611 9.657459 2.738925 27 6 0 1.174544 9.344527 1.979872 28 6 0 1.292232 9.826341 0.686067 29 6 0 0.322398 10.622768 0.099429 30 6 0 -0.806448 10.941947 0.845716 31 6 0 -0.921971 10.458236 2.137370 32 1 0 4.026217 11.775042 6.052875 33 1 0 0.868672 12.478575 3.437846 34 1 0 0.945584 7.984801 5.312590 35 1 0 -2.220467 8.939538 4.125047 36 1 0 -2.753264 7.027797 8.941003 37 1 0 -1.004646 6.851783 10.484411 38 1 0 0.662306 5.848917 11.990663 39 1 0 3.167297 4.937720 8.618002 40 1 0 1.476124 5.923257 7.103242 41 1 0 1.956059 8.733212 2.410523 42 1 0 0.450939 10.982995 -0.913972 43 1 0 -1.596950 11.561139 0.438697 44 1 0 -0.943541 11.046099 4.882726 45 1 0 -0.223676 10.055646 6.165874 46 1 0 -0.469898 6.482174 3.610036 47 1 0 -2.246642 6.478299 3.596288 48 1 0 -1.352151 7.411054 2.383729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883118 0.000000 3 F 8.726243 5.419517 0.000000 4 O 4.657321 4.243052 4.783699 0.000000 5 N 5.457484 3.892346 5.519523 2.831199 0.000000 6 N 5.954428 5.199158 6.141911 3.099716 1.351857 7 N 7.647193 5.328115 5.423295 4.425927 2.190391 8 N 2.553917 5.241674 7.437380 2.783566 4.357195 9 N 9.351047 12.652118 13.176671 9.014667 10.093764 10 C 7.234723 5.852689 6.038328 4.031928 2.081427 11 C 6.608547 4.021418 5.055919 3.740500 1.346163 12 C 4.091005 3.025052 5.796086 2.419840 1.445018 13 C 4.033572 2.886468 4.877458 1.401765 2.486860 14 C 2.846981 2.997421 5.891878 2.439365 3.844574 15 C 3.720772 3.816009 5.637302 2.943096 5.041741 16 C 1.735411 4.208419 7.182814 2.951199 4.266597 17 C 1.718989 6.302317 9.547694 5.001570 5.918687 18 C 2.540567 6.318595 8.806884 4.098745 5.320573 19 C 8.194542 11.538963 12.278697 7.984314 9.099671 20 C 3.987157 7.602844 9.506937 4.770069 6.011863 21 C 4.706511 8.671120 10.841271 6.078063 6.976779 22 C 6.080503 9.897050 11.638525 6.961455 7.877590 23 C 6.763048 10.175501 11.235032 6.767901 7.932778 24 C 6.292297 9.286341 9.952438 5.622247 7.096446 25 C 4.975334 7.971228 9.017636 4.492418 6.088239 26 C 5.258619 2.375868 3.621111 2.354237 2.988167 27 C 6.427499 3.624452 2.346125 2.639976 3.601078 28 C 7.596586 4.077689 1.341833 4.024510 4.605703 29 C 7.833852 3.615444 2.349020 4.937371 5.084703 30 C 6.909932 2.342866 3.606161 4.790529 4.668683 31 C 5.585934 1.356200 4.063620 3.680686 3.659292 32 H 8.025332 6.927663 6.686729 4.764177 3.122741 33 H 6.785138 3.404679 4.804778 4.206928 2.134917 34 H 4.161088 4.787422 5.732191 0.972176 3.181385 35 H 2.842391 2.270584 6.225241 3.355500 4.123195 36 H 2.456182 7.211456 10.626205 6.064425 6.843672 37 H 4.434252 8.667316 11.355497 6.574560 7.217362 38 H 6.781117 10.749748 12.675638 7.977804 8.713751 39 H 7.115214 9.737420 9.805843 5.812569 7.433389 40 H 4.912347 7.368128 8.028540 3.656057 5.614815 41 H 6.573999 4.512179 2.589264 2.239641 3.708524 42 H 8.868362 4.502386 2.591691 5.980161 6.046544 43 H 7.344777 2.553843 4.505053 5.759920 5.404804 44 H 4.135874 2.329969 6.124298 3.358687 2.077352 45 H 3.526284 3.860494 6.737921 2.721057 2.040437 46 H 4.215319 4.656455 5.524626 2.599141 5.152852 47 H 3.474359 4.393251 6.614859 3.929790 5.952879 48 H 4.613681 3.486303 4.916999 3.333125 5.240347 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436319 6.398681 0.000000 9 N 9.100479 11.175213 7.627112 0.000000 10 C 1.319702 1.359452 5.716769 9.863209 0.000000 11 C 2.204624 1.319011 5.631334 11.256360 2.085749 12 C 2.431234 3.600220 3.344615 9.973047 3.468407 13 C 3.306376 4.366751 2.962381 9.985010 4.271117 14 C 4.622047 5.864337 2.476475 10.042600 5.717501 15 C 5.742126 6.868067 3.183305 10.375414 6.750373 16 C 4.726255 6.417825 1.301853 8.886853 5.984781 17 C 6.033298 8.042598 2.304956 7.760779 7.351792 18 C 5.232229 7.346768 1.379420 6.863855 6.534421 19 C 8.173044 10.307225 6.484826 1.159361 9.022071 20 C 5.595342 7.824821 2.463124 5.389188 6.814755 21 C 6.471107 8.728791 3.725659 4.831391 7.652833 22 C 7.183221 9.437024 4.870671 3.508407 8.254072 23 C 7.121472 9.322835 5.081249 2.595483 8.092611 24 C 6.330606 8.476855 4.247746 3.511516 7.297965 25 C 5.517656 7.689030 2.868499 4.834463 6.619140 26 C 4.024334 4.287849 4.429067 11.333592 4.617027 27 C 4.372370 4.324819 5.201044 11.518659 4.693293 28 C 5.442074 4.869264 6.552415 12.836513 5.519267 29 C 6.135251 5.351734 7.218084 13.914527 6.206415 30 C 5.893316 5.317977 6.687375 13.771108 6.148706 31 C 4.906073 4.807210 5.354892 12.545019 5.404216 32 H 2.098216 2.150218 6.342783 9.563822 1.080496 33 H 3.232648 2.146602 6.114365 12.199430 3.145694 34 H 3.202169 4.927475 1.966922 8.146702 4.305276 35 H 5.104461 6.116476 3.317558 10.935885 6.145173 36 H 6.901413 8.940267 3.346981 7.715144 8.209292 37 H 6.826888 9.047387 4.063632 5.635288 8.037803 38 H 7.997601 10.237777 5.828296 3.487453 9.038680 39 H 6.603221 8.626015 4.888784 3.493166 7.444505 40 H 5.139224 7.188611 2.523420 5.649297 6.209764 41 H 4.155158 4.373020 4.953613 10.722232 4.479323 42 H 7.073260 6.061264 8.293261 14.918910 7.018063 43 H 6.690703 6.008224 7.443058 14.676074 6.926337 44 H 3.255781 3.979197 4.044499 10.890282 4.123815 45 H 2.502195 4.191014 2.731009 9.126870 3.740110 46 H 5.628909 6.876464 3.004094 9.653254 6.615529 47 H 6.645609 7.868870 3.484540 10.566725 7.719433 48 H 6.080870 6.860961 4.186648 11.334649 6.941911 11 12 13 14 15 11 C 0.000000 12 C 2.525472 0.000000 13 C 3.335081 1.553702 0.000000 14 C 4.762306 2.551272 1.564310 0.000000 15 C 5.832556 3.921628 2.558864 1.535384 0.000000 16 C 5.436225 2.965922 2.521939 1.506184 2.487802 17 C 7.210481 4.769519 4.812014 3.916859 4.686991 18 C 6.648998 4.352013 4.261472 3.669976 4.361563 19 C 10.300996 8.900531 8.904991 8.914984 9.277687 20 C 7.345656 5.317496 5.269134 4.933188 5.495968 21 C 8.312616 6.334433 6.497512 6.138736 6.788611 22 C 9.181136 7.409038 7.561966 7.335789 7.902941 23 C 9.185127 7.608945 7.601086 7.532371 7.942892 24 C 8.317144 6.786364 6.583866 6.592414 6.877404 25 C 7.354755 5.599086 5.334661 5.232518 5.566745 26 C 3.216515 2.511376 1.526212 2.538018 3.006592 27 C 3.576597 3.563394 2.531935 3.630143 3.686221 28 C 4.216973 4.698317 3.806011 4.781097 4.692885 29 C 4.543151 5.059314 4.349488 5.134533 5.135789 30 C 4.259503 4.380679 3.848672 4.428374 4.669319 31 C 3.604069 3.107267 2.563100 3.124884 3.632396 32 H 3.128633 4.454066 5.201081 6.624706 7.603747 33 H 1.080630 2.860859 3.519145 4.817772 5.829515 34 H 4.300703 2.633960 1.925159 2.514964 3.107342 35 H 4.893982 2.756384 2.167175 1.092588 2.155758 36 H 8.136181 5.727802 5.871028 4.953771 5.687166 37 H 8.550281 6.477428 6.781727 6.302581 7.069209 38 H 10.008916 8.260453 8.517853 8.265948 8.884880 39 H 8.570387 7.253204 6.931528 7.069082 7.214406 40 H 6.821112 5.133794 4.631657 4.609486 4.785509 41 H 3.858008 3.799341 2.721941 3.871897 3.835826 42 H 5.366801 6.103498 5.432284 6.186890 6.105124 43 H 4.927961 5.063768 4.697638 5.102183 5.382939 44 H 2.751287 1.090914 2.188855 2.817109 4.234455 45 H 3.312660 1.090596 2.180960 2.755724 4.191768 46 H 5.994975 4.213027 2.775169 2.167285 1.091779 47 H 6.796068 4.718845 3.511421 2.173521 1.092624 48 H 5.799565 4.243867 2.822648 2.173360 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.432193 0.000000 18 C 2.226353 1.365921 0.000000 19 C 7.736835 6.615149 5.704506 0.000000 20 C 3.596081 2.537546 1.474778 4.229833 0.000000 21 C 4.716965 3.036171 2.503730 3.720642 1.399606 22 C 5.972823 4.412462 3.775676 2.454077 2.420640 23 C 6.317482 5.203867 4.268398 1.436123 2.793712 24 C 5.537276 4.937722 3.764162 2.455450 2.420116 25 C 4.154421 3.755273 2.486267 3.722422 1.399142 26 C 3.866658 6.242894 5.754599 10.281863 6.760404 27 C 4.885340 7.247013 6.567728 10.532059 7.383009 28 C 6.141396 8.539980 7.921666 11.870586 8.764983 29 C 6.585692 8.989295 8.557551 12.909113 9.551788 30 C 5.872030 8.206559 7.956210 12.714856 9.086068 31 C 4.524477 6.840053 6.597467 11.467946 7.751193 32 H 6.774282 7.957649 7.052784 8.817528 7.121446 33 H 5.701617 7.617284 7.188101 11.214058 8.035712 34 H 2.487031 4.230357 3.210614 7.090541 3.800852 35 H 2.119612 4.263444 4.327905 9.794797 5.699078 36 H 3.490992 1.079658 2.207290 6.609322 2.937707 37 H 4.822155 2.755166 2.728325 4.586178 2.159836 38 H 6.860836 5.079877 4.649975 2.672747 3.404139 39 H 6.179301 5.874419 4.633314 2.675157 3.403458 40 H 3.774505 4.019694 2.683991 4.596740 2.149218 41 H 4.908738 7.154315 6.300298 9.778731 6.928979 42 H 7.651472 10.057423 9.635874 13.929302 10.624322 43 H 6.513391 8.760484 8.651371 13.601876 9.856059 44 H 3.364964 5.100285 4.956968 9.801657 6.065820 45 H 2.568501 3.917459 3.500301 8.041096 4.420110 46 H 2.772276 4.813586 4.207739 8.592670 5.106721 47 H 2.698923 4.504230 4.415916 9.460132 5.607701 48 H 3.440131 5.718205 5.414473 10.252841 6.540391 21 22 23 24 25 21 C 0.000000 22 C 1.385565 0.000000 23 C 2.408039 1.399153 0.000000 24 C 2.786653 2.423849 1.398579 0.000000 25 C 2.412625 2.787745 2.408695 1.386185 0.000000 26 C 8.013300 9.053746 9.017322 7.926499 6.721265 27 C 8.694391 9.601381 9.366855 8.164260 7.084902 28 C 10.077620 10.985367 10.729252 9.507132 8.451302 29 C 10.826197 11.833594 11.704988 10.538790 9.401682 30 C 10.295004 11.402281 11.435707 10.363430 9.137695 31 C 8.936913 10.068020 10.160309 9.137767 7.880349 32 H 7.866589 8.298014 8.033013 7.295364 6.809861 33 H 9.035027 9.989251 10.047128 9.157354 8.112775 34 H 5.114224 5.997685 5.838472 4.730205 3.554122 35 H 6.792616 8.061655 8.388920 7.537073 6.164085 36 H 2.942422 4.260664 5.270347 5.276471 4.277081 37 H 1.084686 2.134246 3.386452 3.871062 3.400017 38 H 2.148073 1.083981 2.155240 3.405049 3.871687 39 H 3.870660 3.405177 2.154721 1.084020 2.148193 40 H 3.393442 3.871321 3.392271 2.143892 1.083594 41 H 8.259283 9.051406 8.684814 7.429673 6.451982 42 H 11.904620 12.901103 12.745006 11.559446 10.443884 43 H 11.017354 12.176784 12.294114 11.268655 10.010310 44 H 7.000539 8.154947 8.480539 7.728900 6.503453 45 H 5.335855 6.428263 6.731648 6.032265 4.856069 46 H 6.466332 7.451928 7.321369 6.158984 4.928273 47 H 6.815244 7.969952 8.110058 7.133882 5.819016 48 H 7.846053 8.947742 8.940602 7.825841 6.543784 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442391 2.786107 2.382126 1.390364 0.000000 31 C 1.394683 2.379186 2.721812 2.393476 1.384085 32 H 5.593548 5.534329 6.330461 7.105599 7.152846 33 H 3.019881 3.470086 3.845261 3.858427 3.447664 34 H 3.197828 3.606701 4.991608 5.875737 5.636249 35 H 2.754171 4.036322 4.995203 5.050250 4.094277 36 H 7.295985 8.321794 9.609466 10.027809 9.200235 37 H 8.305042 9.126326 10.494340 11.127858 10.472496 38 H 10.023786 10.615913 12.000441 12.818215 12.341233 39 H 8.158780 8.213147 9.504213 10.629173 10.594802 40 H 5.918558 6.168059 7.513189 8.512925 8.339905 41 H 2.144863 1.081634 2.146938 3.403002 3.867632 42 H 3.906733 3.403309 2.146101 1.083175 2.163148 43 H 3.409239 3.869078 3.379066 2.163224 1.083492 44 H 2.740177 3.975951 4.909015 4.966059 4.040679 45 H 3.460734 4.470271 5.690241 6.117319 5.424872 46 H 3.333185 3.681669 4.778927 5.486038 5.257785 47 H 4.013766 4.746849 5.674715 6.000384 5.437275 48 H 2.671074 3.207118 3.963386 4.282202 3.889793 31 32 33 34 35 31 C 0.000000 32 H 6.445908 0.000000 33 H 2.996566 4.159739 0.000000 34 H 4.437079 4.940065 4.869762 0.000000 35 H 2.818403 7.125845 4.747610 3.513640 0.000000 36 H 7.836515 8.765785 8.550680 5.269033 5.208844 37 H 9.093208 8.317846 9.210005 5.642239 6.802827 38 H 10.992868 9.038372 10.823383 7.017044 8.929179 39 H 9.444406 7.352998 9.433037 5.014624 8.076459 40 H 7.139802 6.469129 7.535006 2.781702 5.624267 41 H 3.366508 5.177356 4.033057 3.162780 4.519461 42 H 3.386877 7.870636 4.620560 6.928486 6.058369 43 H 2.134825 7.948884 3.989470 6.558163 4.566260 44 H 2.807673 5.157432 2.724661 3.622861 2.577250 45 H 4.108351 4.585923 3.808667 2.526591 3.065591 46 H 4.264057 7.361859 6.146400 2.675850 3.060778 47 H 4.441069 8.569660 6.762661 3.924991 2.517532 48 H 3.087243 7.837976 5.632316 3.766564 2.474354 36 37 38 39 40 36 H 0.000000 37 H 2.338965 0.000000 38 H 4.728245 2.460338 0.000000 39 H 6.286954 4.955020 4.298849 0.000000 40 H 4.741845 4.295193 4.955271 2.475045 0.000000 41 H 8.230026 8.803023 10.088213 7.376019 5.490701 42 H 11.091936 12.211010 13.890034 11.609586 9.535600 43 H 9.704506 11.110590 13.083639 11.552867 9.254493 44 H 5.990948 6.998207 8.950543 8.256123 6.085144 45 H 4.823694 5.433637 7.239454 6.610961 4.565591 46 H 5.825004 6.905042 8.480437 6.379205 4.037558 47 H 5.396721 7.009157 8.906382 7.543324 5.144490 48 H 6.716237 8.127398 9.939390 8.087580 5.699691 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950670 2.521470 0.000000 44 H 4.457456 5.962404 4.521238 0.000000 45 H 4.539025 7.172120 6.078893 1.773604 0.000000 46 H 3.520123 6.447633 6.092906 4.761668 4.400300 47 H 4.914607 6.921826 6.018948 4.921157 4.846914 48 H 3.562733 5.185049 4.589802 4.430068 4.750994 46 47 48 46 H 0.000000 47 H 1.776801 0.000000 48 H 1.773419 1.772130 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329278 0.0729444 0.0654508 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6025908770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5601409573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000029 0.000004 -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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3647. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1284 223. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3647. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1619 1402. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 -0.000000531 0.000000559 -0.000000066 2 9 -0.000000884 0.000001091 0.000000092 3 9 -0.000000869 0.000001382 0.000000285 4 8 -0.000000219 0.000000717 0.000000500 5 7 -0.000000817 0.000000413 0.000000448 6 7 0.000001630 -0.000000863 0.000000111 7 7 0.000000256 0.000000330 0.000000639 8 7 -0.000000782 0.000000299 -0.000000456 9 7 -0.000001452 -0.000001198 -0.000001630 10 6 0.000001180 -0.000000540 0.000000481 11 6 0.000001842 0.000000096 0.000001379 12 6 -0.000000347 -0.000001158 0.000002410 13 6 0.000000165 0.000003050 0.000001133 14 6 -0.000001827 0.000000433 0.000001284 15 6 -0.000000417 -0.000000720 -0.000001134 16 6 0.000000427 -0.000000923 0.000000164 17 6 0.000000991 -0.000000776 -0.000001386 18 6 -0.000001143 0.000000764 -0.000000476 19 6 0.000001227 -0.000002196 -0.000000718 20 6 -0.000000140 -0.000001235 0.000001987 21 6 0.000000965 -0.000002151 0.000000329 22 6 -0.000000481 -0.000001073 -0.000001453 23 6 -0.000001681 0.000000095 -0.000000693 24 6 -0.000000201 -0.000001804 0.000000302 25 6 -0.000000650 -0.000000587 -0.000001430 26 6 0.000001805 0.000000950 0.000000352 27 6 0.000000060 0.000000682 -0.000000748 28 6 0.000000821 0.000000571 0.000000466 29 6 -0.000001154 0.000001064 0.000001204 30 6 0.000000476 0.000000800 0.000000311 31 6 0.000000784 0.000001388 -0.000000456 32 1 -0.000000936 -0.000000150 0.000000049 33 1 0.000000494 -0.000000117 -0.000000095 34 1 -0.000000608 0.000000457 -0.000000994 35 1 -0.000000230 0.000000635 0.000000630 36 1 0.000000420 0.000000002 0.000000127 37 1 0.000000504 -0.000000775 -0.000000517 38 1 0.000000078 -0.000001602 -0.000000562 39 1 0.000000908 -0.000001554 -0.000001550 40 1 0.000000040 -0.000000308 -0.000000367 41 1 -0.000000024 0.000000228 -0.000000155 42 1 -0.000000213 0.000001216 0.000000347 43 1 0.000000083 0.000001878 0.000000547 44 1 0.000001763 -0.000000233 0.000000405 45 1 -0.000000236 -0.000000447 0.000000091 46 1 -0.000000363 0.000000024 -0.000000326 47 1 -0.000000115 0.000000794 -0.000000544 48 1 -0.000000602 0.000000493 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003050 RMS 0.000000939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003136 RMS 0.000000619 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 DE= -6.04D-10 DEPred=-1.02D-09 R= 5.92D-01 Trust test= 5.92D-01 RLast= 2.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00184 0.00288 0.00346 0.00420 Eigenvalues --- 0.00549 0.00784 0.00841 0.00904 0.01250 Eigenvalues --- 0.01338 0.01466 0.01603 0.01656 0.01755 Eigenvalues --- 0.01932 0.02000 0.02024 0.02057 0.02101 Eigenvalues --- 0.02138 0.02163 0.02166 0.02330 0.02348 Eigenvalues --- 0.02364 0.02492 0.02536 0.02675 0.02832 Eigenvalues --- 0.03103 0.03136 0.03673 0.03810 0.04374 Eigenvalues --- 0.04522 0.04851 0.04918 0.05155 0.05264 Eigenvalues --- 0.05418 0.05521 0.05649 0.06508 0.06564 Eigenvalues --- 0.07366 0.07623 0.07885 0.08856 0.10000 Eigenvalues --- 0.11392 0.12113 0.12362 0.13200 0.13575 Eigenvalues --- 0.14064 0.14351 0.14710 0.14740 0.15086 Eigenvalues --- 0.15242 0.15472 0.15631 0.15790 0.16153 Eigenvalues --- 0.16410 0.16847 0.17067 0.18230 0.18566 Eigenvalues --- 0.19110 0.19844 0.20221 0.20686 0.21429 Eigenvalues --- 0.21565 0.22026 0.22358 0.22709 0.23282 Eigenvalues --- 0.23590 0.24137 0.24600 0.25468 0.26318 Eigenvalues --- 0.27164 0.27753 0.27946 0.28856 0.29256 Eigenvalues --- 0.29798 0.30368 0.31355 0.31782 0.33070 Eigenvalues --- 0.33199 0.33450 0.34025 0.34295 0.34512 Eigenvalues --- 0.34718 0.35042 0.35340 0.35356 0.35521 Eigenvalues --- 0.35690 0.35795 0.35882 0.36076 0.36482 Eigenvalues --- 0.36589 0.37261 0.37588 0.38765 0.39413 Eigenvalues --- 0.40003 0.41101 0.41768 0.42947 0.43280 Eigenvalues --- 0.44191 0.44906 0.45899 0.46624 0.46977 Eigenvalues --- 0.47649 0.48085 0.48458 0.49717 0.50309 Eigenvalues --- 0.50681 0.51770 0.51964 0.54590 0.56504 Eigenvalues --- 0.60203 0.62360 1.22743 Eigenvalue 1 is 1.10D-07 Eigenvector: D19 D18 A85 D30 D31 1 0.24588 0.23538 0.23415 0.20176 0.19109 D11 D41 D17 D44 D25 1 0.18608 -0.18373 0.18085 -0.16979 -0.16561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 267 266 265 264 263 RFO step: Lambda=-1.92620302D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07028 0.02982 0.62959 0.20933 0.06097 Iteration 1 RMS(Cart)= 0.00023026 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 3.27945 0.00000 0.00000 -0.00002 -0.00002 3.27943 R2 3.24842 0.00000 0.00000 0.00002 0.00002 3.24844 R3 2.56285 0.00000 0.00000 -0.00002 -0.00002 2.56283 R4 2.53570 0.00000 0.00000 0.00002 0.00001 2.53571 R5 2.64895 0.00000 0.00000 0.00002 0.00003 2.64898 R6 1.83715 0.00000 0.00000 0.00001 0.00000 1.83715 R7 2.55464 0.00000 0.00000 -0.00003 -0.00003 2.55461 R8 2.54388 0.00000 0.00000 -0.00003 -0.00003 2.54385 R9 2.73069 0.00000 0.00000 0.00001 0.00001 2.73070 R10 2.49388 0.00000 0.00000 0.00001 0.00001 2.49389 R11 2.56899 0.00000 0.00000 0.00001 0.00001 2.56900 R12 2.49257 0.00000 0.00000 0.00004 0.00004 2.49261 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60673 0.00000 0.00000 -0.00001 -0.00001 2.60672 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19088 R16 2.04184 0.00000 0.00000 0.00002 0.00002 2.04186 R17 2.04209 0.00000 0.00000 0.00002 0.00002 2.04211 R18 2.93607 0.00000 -0.00001 0.00003 0.00003 2.93610 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95612 0.00000 0.00001 0.00000 0.00001 2.95613 R22 2.88412 0.00000 0.00000 0.00003 0.00004 2.88416 R23 2.90146 0.00000 0.00001 0.00000 0.00001 2.90146 R24 2.84628 0.00000 0.00000 -0.00002 -0.00002 2.84625 R25 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06468 R26 2.06316 0.00000 0.00000 0.00001 0.00001 2.06317 R27 2.06476 0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 -0.00001 -0.00001 2.04025 R31 2.78693 0.00000 0.00001 0.00000 0.00001 2.78693 R32 2.71388 0.00000 0.00000 -0.00001 -0.00001 2.71387 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 -0.00001 -0.00001 2.64399 R35 2.61834 0.00000 0.00000 0.00002 0.00001 2.61835 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64402 0.00000 0.00000 -0.00001 -0.00001 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04842 R39 2.64293 0.00000 0.00000 0.00001 0.00001 2.64294 R40 2.61951 0.00000 0.00000 0.00001 0.00001 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00001 2.04851 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63331 0.00000 0.00000 0.00002 0.00002 2.63334 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61843 0.00000 0.00000 0.00001 0.00001 2.61844 R46 2.04399 0.00000 0.00000 0.00002 0.00002 2.04401 R47 2.61781 0.00000 0.00000 -0.00001 -0.00001 2.61780 R48 2.62741 0.00000 0.00000 -0.00002 -0.00002 2.62739 R49 2.04690 0.00000 0.00000 -0.00001 -0.00001 2.04689 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00000 -0.00001 -0.00001 2.04750 A1 1.56225 0.00000 0.00000 0.00000 -0.00001 1.56224 A2 1.86723 0.00000 0.00000 -0.00001 -0.00001 1.86722 A3 1.91281 0.00000 0.00000 0.00000 -0.00001 1.91281 A4 2.10681 0.00000 0.00000 0.00006 0.00006 2.10687 A5 2.26125 0.00000 0.00000 -0.00005 -0.00005 2.26120 A6 1.78636 0.00000 0.00000 0.00002 0.00002 1.78638 A7 1.78503 0.00000 0.00000 -0.00002 -0.00002 1.78501 A8 1.95885 0.00000 0.00000 0.00002 0.00002 1.95887 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01127 A10 2.12195 0.00000 0.00000 0.00002 0.00002 2.12197 A11 2.14994 0.00000 0.00000 -0.00001 -0.00001 2.14993 A12 1.92925 0.00000 0.00000 0.00002 0.00002 1.92927 A13 2.14404 0.00000 0.00000 0.00001 0.00001 2.14405 A14 2.20988 0.00000 0.00000 -0.00003 -0.00003 2.20985 A15 1.95485 0.00000 0.00000 0.00006 0.00005 1.95490 A16 1.90603 0.00000 -0.00001 -0.00004 -0.00005 1.90598 A17 1.85571 0.00000 0.00001 0.00005 0.00006 1.85577 A18 1.92854 0.00000 0.00000 -0.00004 -0.00004 1.92850 A19 1.91801 0.00000 0.00000 -0.00002 -0.00001 1.91800 A20 1.89863 0.00000 0.00000 -0.00001 -0.00001 1.89862 A21 1.91666 0.00000 -0.00001 0.00000 -0.00001 1.91666 A22 1.92923 0.00000 0.00000 0.00001 0.00000 1.92923 A23 1.86681 0.00000 0.00000 0.00003 0.00003 1.86684 A24 1.91667 0.00000 0.00001 -0.00002 -0.00002 1.91665 A25 1.90680 0.00000 0.00001 -0.00002 -0.00001 1.90679 A26 1.92701 0.00000 0.00000 0.00001 0.00001 1.92702 A27 1.94219 0.00000 0.00000 0.00006 0.00006 1.94226 A28 1.92729 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 -0.00004 -0.00004 1.88477 A30 1.91556 0.00000 0.00000 -0.00003 -0.00004 1.91552 A31 1.90362 0.00000 0.00000 0.00003 0.00004 1.90365 A32 1.88922 0.00000 0.00000 -0.00002 -0.00002 1.88920 A33 1.92021 0.00000 0.00000 0.00001 0.00002 1.92022 A34 1.92794 0.00000 0.00000 -0.00002 -0.00002 1.92792 A35 1.92803 0.00000 0.00000 0.00001 0.00001 1.92805 A36 1.89996 0.00000 0.00000 0.00000 -0.00001 1.89995 A37 1.89504 0.00000 0.00000 -0.00001 0.00000 1.89504 A38 1.89195 0.00000 0.00000 0.00000 0.00000 1.89194 A39 1.98440 0.00000 0.00000 0.00000 0.00000 1.98439 A40 2.14171 0.00000 -0.00001 -0.00001 -0.00002 2.14170 A41 2.15701 0.00000 0.00000 0.00001 0.00002 2.15703 A42 1.92614 0.00000 0.00000 0.00001 0.00001 1.92615 A43 2.11201 0.00000 0.00000 -0.00001 0.00000 2.11200 A44 2.24476 0.00000 0.00000 0.00000 0.00000 2.24476 A45 1.99303 0.00000 0.00000 -0.00002 -0.00002 1.99301 A46 2.08163 0.00000 0.00001 0.00005 0.00006 2.08169 A47 2.20845 0.00000 -0.00001 -0.00003 -0.00004 2.20841 A48 2.11428 0.00000 0.00000 -0.00001 -0.00001 2.11427 A49 2.09035 0.00000 0.00000 0.00002 0.00002 2.09037 A50 2.07855 0.00000 0.00000 -0.00001 -0.00001 2.07854 A51 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A52 2.09870 0.00000 0.00000 -0.00002 -0.00002 2.09868 A53 2.07748 0.00000 0.00000 0.00001 0.00001 2.07749 A54 2.08923 0.00000 0.00000 0.00000 0.00000 2.08923 A55 2.10113 0.00000 0.00000 -0.00001 -0.00001 2.10112 A56 2.09278 0.00000 0.00000 0.00001 0.00001 2.09280 A57 2.09240 0.00000 0.00000 0.00002 0.00001 2.09241 A58 2.09504 0.00000 0.00000 0.00000 0.00000 2.09503 A59 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09573 A60 2.09011 0.00000 0.00000 0.00001 0.00000 2.09011 A61 2.09272 0.00000 0.00000 0.00000 0.00000 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 0.00000 2.08348 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09787 0.00000 0.00000 -0.00002 -0.00001 2.09786 A67 2.14016 0.00000 0.00000 0.00002 0.00002 2.14018 A68 2.04462 0.00000 0.00000 -0.00001 -0.00001 2.04461 A69 2.09343 0.00000 0.00000 0.00000 0.00000 2.09342 A70 2.08730 0.00000 0.00000 0.00001 0.00001 2.08731 A71 2.10241 0.00000 0.00000 -0.00001 -0.00001 2.10241 A72 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 A73 2.07571 0.00000 0.00000 0.00001 0.00001 2.07572 A74 2.13633 0.00000 0.00000 0.00000 0.00000 2.13634 A75 2.06359 0.00000 0.00000 -0.00001 0.00000 2.06359 A76 2.09939 0.00000 0.00000 0.00001 0.00001 2.09939 A77 2.12021 0.00000 0.00000 0.00000 0.00000 2.12020 A78 2.08111 0.00000 0.00000 0.00002 0.00002 2.08113 A79 2.11989 0.00000 0.00000 -0.00002 -0.00002 2.11987 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08492 0.00000 0.00000 0.00001 0.00001 2.08493 A82 2.05093 0.00000 0.00000 -0.00001 -0.00001 2.05092 A83 2.14729 0.00000 0.00000 -0.00001 -0.00001 2.14729 A84 3.14012 0.00000 -0.00001 0.00005 0.00004 3.14016 A85 3.14382 0.00000 0.00000 0.00017 0.00017 3.14399 D1 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00063 D2 3.12911 0.00000 0.00001 -0.00002 -0.00001 3.12910 D3 0.00839 0.00000 0.00000 -0.00002 -0.00001 0.00838 D4 -3.11023 0.00000 -0.00001 -0.00003 -0.00003 -3.11026 D5 1.21047 0.00000 0.00003 0.00000 0.00003 1.21050 D6 -0.90694 0.00000 0.00003 0.00003 0.00005 -0.90689 D7 -3.00547 0.00000 0.00003 0.00000 0.00002 -3.00544 D8 0.00666 0.00000 0.00001 -0.00001 0.00000 0.00666 D9 3.08189 0.00000 0.00000 0.00007 0.00007 3.08196 D10 -0.00844 0.00000 -0.00001 -0.00002 -0.00003 -0.00847 D11 3.13701 0.00000 -0.00002 0.00013 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0.00005 0.00005 -0.03563 D49 -3.14105 0.00000 -0.00001 0.00009 0.00008 -3.14097 D50 2.03798 0.00000 0.00000 0.00005 0.00005 2.03803 D51 -1.06740 0.00000 -0.00001 0.00009 0.00008 -1.06732 D52 -2.13562 0.00000 0.00001 0.00002 0.00003 -2.13560 D53 1.04219 0.00000 0.00000 0.00006 0.00006 1.04224 D54 1.00218 0.00000 0.00001 -0.00003 -0.00001 1.00216 D55 3.10023 0.00000 0.00001 -0.00003 -0.00002 3.10021 D56 -1.08983 0.00000 0.00001 -0.00004 -0.00003 -1.08986 D57 -1.13644 0.00000 0.00001 -0.00004 -0.00003 -1.13647 D58 0.96162 0.00000 0.00001 -0.00005 -0.00004 0.96158 D59 3.05474 0.00000 0.00001 -0.00005 -0.00004 3.05470 D60 3.07974 0.00000 0.00001 -0.00002 0.00000 3.07974 D61 -1.10539 0.00000 0.00001 -0.00002 -0.00001 -1.10540 D62 0.98773 0.00000 0.00001 -0.00003 -0.00002 0.98772 D63 2.36337 0.00000 -0.00006 0.00001 -0.00005 2.36332 D64 -0.79125 0.00000 -0.00004 -0.00003 -0.00006 -0.79131 D65 -1.77239 0.00000 -0.00005 0.00006 0.00001 -1.77238 D66 1.35618 0.00000 -0.00004 0.00003 -0.00001 1.35617 D67 0.30350 0.00000 -0.00005 0.00007 0.00001 0.30351 D68 -2.85112 0.00000 -0.00004 0.00004 0.00000 -2.85112 D69 -0.01440 0.00000 0.00000 0.00003 0.00003 -0.01437 D70 3.13975 0.00000 0.00002 -0.00004 -0.00002 3.13973 D71 3.10200 0.00000 0.00001 0.00004 0.00005 3.10205 D72 -0.02704 0.00000 0.00003 -0.00003 0.00000 -0.02704 D73 2.82938 0.00000 0.00004 0.00003 0.00007 2.82945 D74 -0.31149 0.00000 0.00003 0.00003 0.00006 -0.31143 D75 -0.32534 0.00000 0.00002 0.00010 0.00012 -0.32522 D76 2.81697 0.00000 0.00001 0.00010 0.00011 2.81709 D77 3.12944 0.00000 -0.00001 0.00003 0.00002 3.12946 D78 -0.03278 0.00000 -0.00001 0.00003 0.00002 -0.03275 D79 -0.01287 0.00000 0.00000 0.00003 0.00003 -0.01284 D80 3.10810 0.00000 0.00000 0.00003 0.00003 3.10813 D81 -3.13303 0.00000 0.00001 -0.00003 -0.00002 -3.13305 D82 0.00337 0.00000 0.00001 0.00001 0.00003 0.00340 D83 0.00926 0.00000 0.00000 -0.00003 -0.00002 0.00924 D84 -3.13752 0.00000 0.00001 0.00001 0.00002 -3.13750 D85 0.00728 0.00000 0.00000 0.00002 0.00002 0.00730 D86 3.13869 0.00000 0.00000 -0.00004 -0.00004 3.13865 D87 -3.11394 0.00000 0.00000 0.00001 0.00002 -3.11392 D88 0.01747 0.00000 0.00000 -0.00005 -0.00004 0.01743 D89 3.14010 0.00000 0.00000 -0.00010 -0.00009 3.14001 D90 0.00202 0.00000 0.00000 -0.00006 -0.00007 0.00195 D91 0.00865 0.00000 0.00000 -0.00004 -0.00004 0.00861 D92 -3.12944 0.00000 0.00000 0.00000 -0.00001 -3.12945 D93 3.13954 0.00000 0.00000 0.00009 0.00010 3.13964 D94 0.00019 0.00000 0.00000 0.00006 0.00006 0.00025 D95 -0.00556 0.00000 0.00001 0.00006 0.00007 -0.00549 D96 3.13828 0.00000 0.00000 0.00003 0.00003 3.13830 D97 -0.00015 0.00000 -0.00001 -0.00002 -0.00002 -0.00017 D98 -3.13652 0.00000 -0.00001 -0.00006 -0.00007 -3.13659 D99 3.13919 0.00000 0.00000 0.00002 0.00002 3.13920 D100 0.00281 0.00000 0.00000 -0.00002 -0.00003 0.00279 D101 -3.10662 0.00000 -0.00001 0.00003 0.00002 -3.10660 D102 0.02493 0.00000 0.00000 0.00000 0.00000 0.02493 D103 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D104 3.13224 0.00000 0.00001 -0.00004 -0.00003 3.13221 D105 -0.02620 0.00000 0.00000 -0.00005 -0.00005 -0.02624 D106 3.10458 0.00000 0.00001 -0.00004 -0.00003 3.10455 D107 -3.13261 0.00000 -0.00001 -0.00001 -0.00002 -3.13263 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 3.14068 0.00000 0.00000 0.00001 0.00001 3.14069 D110 0.00094 0.00000 -0.00001 0.00002 0.00001 0.00095 D111 0.00922 0.00000 -0.00001 0.00004 0.00003 0.00925 D112 -3.13052 0.00000 -0.00001 0.00005 0.00004 -3.13048 D113 -3.14120 0.00000 0.00000 -0.00002 -0.00002 -3.14122 D114 -0.00109 0.00000 0.00001 0.00000 0.00000 -0.00109 D115 -0.00147 0.00000 0.00001 -0.00003 -0.00002 -0.00149 D116 3.13865 0.00000 0.00001 -0.00001 0.00000 3.13864 D117 0.00034 0.00000 0.00000 0.00002 0.00002 0.00036 D118 3.14134 0.00000 -0.00001 0.00001 0.00001 3.14134 D119 -3.13975 0.00000 -0.00001 0.00001 0.00000 -3.13975 D120 0.00124 0.00000 -0.00001 0.00000 -0.00001 0.00123 D121 3.13230 0.00000 0.00001 0.00000 0.00001 3.13231 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00870 0.00000 0.00001 0.00001 0.00002 -0.00868 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001510 0.000006 NO RMS Displacement 0.000230 0.000004 NO Predicted change in Energy=-3.955974D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988439 7.925249 6.666827 2 9 0 -2.031933 10.800306 2.837339 3 9 0 2.387693 9.509852 -0.021477 4 8 0 1.075939 8.398619 4.442675 5 7 0 1.120331 11.153952 5.092840 6 7 0 2.125922 10.891208 5.957261 7 7 0 2.739436 12.500174 4.489453 8 7 0 -0.505138 7.357754 6.483479 9 7 0 3.779297 4.284623 11.994690 10 6 0 3.068337 11.723001 5.555261 11 6 0 1.507943 12.108008 4.225867 12 6 0 -0.107183 10.392695 5.135195 13 6 0 -0.066010 9.167987 4.179981 14 6 0 -1.360492 8.308967 4.362985 15 6 0 -1.357859 7.090962 3.428174 16 6 0 -1.491080 7.853114 5.792566 17 6 0 -2.205292 7.240708 8.035420 18 6 0 -0.886336 7.012426 7.763409 19 6 0 2.993006 4.749934 11.281000 20 6 0 0.113090 6.437882 8.683206 21 6 0 -0.104070 6.415568 10.065681 22 6 0 0.834559 5.860660 10.920585 23 6 0 2.016579 5.324302 10.398315 24 6 0 2.249151 5.351067 9.019462 25 6 0 1.301652 5.904785 8.172601 26 6 0 0.048668 9.657422 2.738911 27 6 0 1.174585 9.344398 1.979849 28 6 0 1.292303 9.826203 0.686038 29 6 0 0.322538 10.622712 0.099408 30 6 0 -0.806277 10.941965 0.845693 31 6 0 -0.921850 10.458274 2.137349 32 1 0 4.026179 11.775841 6.052495 33 1 0 0.868198 12.478774 3.437807 34 1 0 0.945587 7.984784 5.312662 35 1 0 -2.220397 8.939639 4.125180 36 1 0 -2.753127 7.027945 8.941102 37 1 0 -1.004696 6.851575 10.484382 38 1 0 0.662162 5.848652 11.990700 39 1 0 3.167285 4.937471 8.618121 40 1 0 1.476215 5.923138 7.103320 41 1 0 1.956077 8.733041 2.410504 42 1 0 0.451097 10.982930 -0.913989 43 1 0 -1.596721 11.561217 0.438667 44 1 0 -0.943518 11.046060 4.882717 45 1 0 -0.223557 10.055697 6.165869 46 1 0 -0.470060 6.482097 3.610072 47 1 0 -2.246798 6.478373 3.596493 48 1 0 -1.352356 7.410996 2.383812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883220 0.000000 3 F 8.726235 5.419519 0.000000 4 O 4.657263 4.243120 4.783742 0.000000 5 N 5.457468 3.892187 5.519557 2.831351 0.000000 6 N 5.954585 5.199032 6.141822 3.099910 1.351840 7 N 7.647186 5.327756 5.423489 4.426304 2.190409 8 N 2.553909 5.241812 7.437368 2.783538 4.357424 9 N 9.351071 12.652335 13.176791 9.014768 10.094221 10 C 7.234848 5.852453 6.038320 4.032247 2.081436 11 C 6.608420 4.021046 5.056116 3.740749 1.346146 12 C 4.090945 3.025053 5.796126 2.419856 1.445025 13 C 4.033533 2.886522 4.877477 1.401778 2.486921 14 C 2.846952 2.997532 5.891903 2.439382 3.844621 15 C 3.720712 3.816110 5.637400 2.943221 5.041867 16 C 1.735402 4.208542 7.182809 2.951163 4.266687 17 C 1.719000 6.302446 9.547675 5.001504 5.918785 18 C 2.540585 6.318749 8.806864 4.098698 5.320798 19 C 8.194565 11.539169 12.278811 7.984406 9.100092 20 C 3.987170 7.603027 9.506962 4.770081 6.012203 21 C 4.706477 8.671304 10.841320 6.078085 6.977147 22 C 6.080484 9.897258 11.638622 6.961524 7.878021 23 C 6.763071 10.175727 11.235150 6.768004 7.933230 24 C 6.292349 9.286577 9.952550 5.622364 7.096905 25 C 4.975391 7.971445 9.017700 4.492495 6.088642 26 C 5.258609 2.375873 3.621126 2.354289 2.988151 27 C 6.427481 3.624460 2.346127 2.640026 3.601130 28 C 7.596592 4.077685 1.341840 4.024566 4.605692 29 C 7.833893 3.615431 2.349029 4.937426 5.084590 30 C 6.909994 2.342852 3.606158 4.790576 4.668513 31 C 5.585981 1.356192 4.063632 3.680743 3.659153 32 H 8.025542 6.927453 6.686738 4.764564 3.122761 33 H 6.784896 3.404199 4.805207 4.207206 2.134914 34 H 4.160993 4.787485 5.732237 0.972178 3.181585 35 H 2.842331 2.270712 6.225303 3.355493 4.123107 36 H 2.456186 7.211570 10.626180 6.064350 6.843736 37 H 4.434156 8.667465 11.355519 6.574543 7.217680 38 H 6.781059 10.749931 12.675734 7.977858 8.714160 39 H 7.115286 9.737666 9.805971 5.812712 7.433859 40 H 4.912444 7.368341 8.028576 3.656126 5.615167 41 H 6.573968 4.512205 2.589258 2.239687 3.708666 42 H 8.868404 4.502360 2.591706 5.980212 6.046414 43 H 7.344871 2.553825 4.505040 5.759967 5.404588 44 H 4.135724 2.329938 6.124379 3.358689 2.077322 45 H 3.526236 3.860541 6.737939 2.721028 2.040488 46 H 4.215290 4.656553 5.524690 2.599306 5.153074 47 H 3.474252 4.393357 6.614989 3.929879 5.952954 48 H 4.613615 3.486393 4.917172 3.333306 5.240490 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436742 6.399054 0.000000 9 N 9.101162 11.176098 7.627186 0.000000 10 C 1.319708 1.359456 5.717228 9.864135 0.000000 11 C 2.204592 1.319032 5.631538 11.256954 2.085749 12 C 2.431268 3.600234 3.344713 9.973261 3.468442 13 C 3.306475 4.366895 2.962410 9.985153 4.271255 14 C 4.622204 5.864437 2.476475 10.042693 5.717663 15 C 5.742376 6.868312 3.183268 10.375505 6.750666 16 C 4.726504 6.417985 1.301853 8.886919 5.985033 17 C 6.033598 8.042773 2.304938 7.760770 7.352094 18 C 5.232668 7.347135 1.379415 6.863875 6.534896 19 C 8.173694 10.308038 6.484902 1.159362 9.022939 20 C 5.595926 7.825385 2.463163 5.389204 6.815424 21 C 6.471733 8.729392 3.725687 4.831412 7.653554 22 C 7.183913 9.437752 4.870727 3.508430 8.254908 23 C 7.122173 9.323643 5.081331 2.595480 8.093498 24 C 6.331305 8.477682 4.247836 3.511500 7.298856 25 C 5.518294 7.689731 2.868579 4.834460 6.619916 26 C 4.024300 4.287874 4.429104 11.333754 4.617016 27 C 4.372353 4.325019 5.201048 11.518805 4.693359 28 C 5.441962 4.869320 6.552431 12.836660 5.519191 29 C 6.135041 5.351519 7.218127 13.914679 6.206157 30 C 5.893088 5.317619 6.687442 13.771268 6.148388 31 C 4.905922 4.806949 5.354972 12.545195 5.404003 32 H 2.098242 2.150225 6.343349 9.564987 1.080507 33 H 3.232628 2.146613 6.114492 12.199952 3.145698 34 H 3.202499 4.927912 1.966871 8.146815 4.305716 35 H 5.104471 6.116375 3.317536 10.935935 6.145155 36 H 6.901683 8.940398 3.346960 7.715101 8.209562 37 H 6.827461 9.047893 4.063620 5.635322 8.038446 38 H 7.998271 10.238482 5.828333 3.487511 9.039498 39 H 6.603908 8.626902 4.888881 3.493134 7.445423 40 H 5.139775 7.189258 2.523507 5.649285 6.210455 41 H 4.155240 4.373439 4.953596 10.722367 4.479562 42 H 7.073014 6.060999 8.293299 14.919055 7.017752 43 H 6.690431 6.007725 7.443145 14.676241 6.925928 44 H 3.255778 3.979102 4.044529 10.890463 4.123778 45 H 2.502328 4.191082 2.731128 9.127063 3.740228 46 H 5.629270 6.876876 3.004076 9.653380 6.615972 47 H 6.645828 7.869053 3.484448 10.566743 7.719686 48 H 6.081105 6.861211 4.186631 11.334772 6.942190 11 12 13 14 15 11 C 0.000000 12 C 2.525432 0.000000 13 C 3.335140 1.553718 0.000000 14 C 4.762293 2.551277 1.564318 0.000000 15 C 5.832657 3.921677 2.558929 1.535388 0.000000 16 C 5.436250 2.965937 2.521933 1.506173 2.487765 17 C 7.210507 4.769527 4.811999 3.916840 4.686926 18 C 6.649191 4.352104 4.261494 3.669976 4.361509 19 C 10.301533 8.900722 8.905124 8.915077 9.277786 20 C 7.346007 5.317655 5.269211 4.933225 5.495959 21 C 8.312995 6.334607 6.497593 6.138754 6.788567 22 C 9.181615 7.409248 7.562087 7.335841 7.902946 23 C 9.185668 7.609166 7.601234 7.532466 7.942970 24 C 8.317704 6.786594 6.584027 6.592531 6.877518 25 C 7.355219 5.599285 5.334791 5.232617 5.566831 26 C 3.216504 2.511392 1.526231 2.538046 3.006679 27 C 3.576767 3.563434 2.531951 3.630161 3.686311 28 C 4.217052 4.698347 3.806035 4.781136 4.692996 29 C 4.543012 5.059320 4.349515 5.134598 5.135920 30 C 4.259207 4.380668 3.848698 4.428451 4.669441 31 C 3.603807 3.107260 2.563133 3.124962 3.632510 32 H 3.128644 4.454123 5.201271 6.624944 7.604144 33 H 1.080638 2.860807 3.519216 4.817707 5.829574 34 H 4.300971 2.633981 1.925166 2.514952 3.107422 35 H 4.893794 2.756297 2.167148 1.092581 2.155782 36 H 8.136166 5.727782 5.871000 4.953746 5.687101 37 H 8.550582 6.477566 6.781767 6.302546 7.069095 38 H 10.009371 8.260640 8.517954 8.265973 8.884856 39 H 8.570993 7.253440 6.931705 7.069224 7.214568 40 H 6.821537 5.133966 4.631782 4.609612 4.785654 41 H 3.858338 3.799399 2.721959 3.871906 3.835915 42 H 5.366642 6.103497 5.432306 6.186953 6.105253 43 H 4.927556 5.063748 4.697666 5.102275 5.383065 44 H 2.751154 1.090912 2.188840 2.817031 4.234404 45 H 3.312655 1.090596 2.180963 2.755735 4.191809 46 H 5.995213 4.213129 2.775258 2.167303 1.091783 47 H 6.796101 4.718843 3.511456 2.173505 1.092617 48 H 5.799690 4.243948 2.822752 2.173372 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432187 0.000000 18 C 2.226363 1.365923 0.000000 19 C 7.736902 6.615138 5.704526 0.000000 20 C 3.596115 2.537528 1.474781 4.229849 0.000000 21 C 4.716974 3.036108 2.503725 3.720647 1.399605 22 C 5.972859 4.412414 3.775685 2.454080 2.420654 23 C 6.317553 5.203852 4.268420 1.436120 2.793730 24 C 5.537366 4.937726 3.764181 2.455451 2.420122 25 C 4.154504 3.755285 2.486282 3.722432 1.399139 26 C 3.866673 6.242903 5.754634 10.282015 6.760490 27 C 4.885336 7.247000 6.567728 10.532197 7.383062 28 C 6.141411 8.539986 7.921678 11.870725 8.765042 29 C 6.585737 8.989336 8.557597 12.909258 9.551873 30 C 5.872096 8.206626 7.956286 12.715008 9.086177 31 C 4.524544 6.840117 6.597552 11.468113 7.751316 32 H 6.774621 7.958055 7.053379 8.818621 7.122269 33 H 5.701562 7.617198 7.188197 11.214520 8.035968 34 H 2.486964 4.230259 3.210542 7.090644 3.800858 35 H 2.119579 4.263398 4.327883 9.794843 5.699083 36 H 3.490980 1.079654 2.207286 6.609274 2.937667 37 H 4.822114 2.755045 2.728292 4.586188 2.159820 38 H 6.860844 5.079798 4.649968 2.672769 3.404143 39 H 6.179409 5.874438 4.633337 2.675158 3.403465 40 H 3.774615 4.019737 2.684011 4.596746 2.149212 41 H 4.908717 7.154280 6.300271 9.778858 6.929007 42 H 7.651515 10.057462 9.635915 13.929440 10.624399 43 H 6.513480 8.760583 8.651474 13.602035 9.856188 44 H 3.364901 5.100227 4.957001 9.801809 6.065925 45 H 2.568529 3.917481 3.500415 8.041266 4.420283 46 H 2.772264 4.813545 4.207701 8.592808 5.106732 47 H 2.698844 4.504103 4.415796 9.460164 5.607616 48 H 3.440104 5.718144 5.414434 10.252969 6.540401 21 22 23 24 25 21 C 0.000000 22 C 1.385571 0.000000 23 C 2.408041 1.399149 0.000000 24 C 2.786644 2.423845 1.398586 0.000000 25 C 2.412614 2.787747 2.408709 1.386193 0.000000 26 C 8.013395 9.053883 9.017486 7.926672 6.721402 27 C 8.694463 9.601500 9.367000 8.164406 7.085003 28 C 10.077698 10.985490 10.729399 9.507279 8.451404 29 C 10.826295 11.833730 11.705145 10.538949 9.401806 30 C 10.295122 11.402431 11.435875 10.363603 9.137841 31 C 8.937040 10.068180 10.160492 9.137959 7.880514 32 H 7.867474 8.299042 8.034114 7.296467 6.810815 33 H 9.035291 9.989620 10.047582 9.157844 8.113168 34 H 5.114235 5.997751 5.838583 4.730339 3.554213 35 H 6.792593 8.061661 8.388971 7.537154 6.164153 36 H 2.942310 4.260563 5.270291 5.276443 4.277069 37 H 1.084684 2.134255 3.386455 3.871051 3.399998 38 H 2.148069 1.083979 2.155245 3.405053 3.871689 39 H 3.870654 3.405177 2.154728 1.084023 2.148202 40 H 3.393431 3.871322 3.392284 2.143897 1.083592 41 H 8.259335 9.051510 8.684945 7.429802 6.452059 42 H 11.904711 12.901233 12.745157 11.559598 10.443999 43 H 11.017491 12.176948 12.294293 11.268839 10.010471 44 H 7.000661 8.155108 8.480714 7.729084 6.503603 45 H 5.336043 6.428473 6.731858 6.032480 4.856265 46 H 6.466318 7.451967 7.321482 6.159126 4.928380 47 H 6.815103 7.969858 8.110058 7.133931 5.819044 48 H 7.846032 8.947772 8.940709 7.825983 6.543892 26 27 28 29 30 26 C 0.000000 27 C 1.393502 0.000000 28 C 2.406117 1.385619 0.000000 29 C 2.823786 2.428195 1.385282 0.000000 30 C 2.442388 2.786098 2.382111 1.390355 0.000000 31 C 1.394686 2.379194 2.721817 2.393479 1.384084 32 H 5.593579 5.534432 6.330404 7.105344 7.152535 33 H 3.019952 3.470421 3.845547 3.858448 3.447419 34 H 3.197870 3.606749 4.991662 5.875788 5.636290 35 H 2.754199 4.036357 4.995273 5.050356 4.094396 36 H 7.295983 8.321773 9.609465 10.027842 9.200294 37 H 8.305099 9.126364 10.494387 11.127925 10.472583 38 H 10.023906 10.616023 12.000557 12.818339 12.341366 39 H 8.158971 8.213313 9.504378 10.629348 10.594988 40 H 5.918684 6.168140 7.513271 8.513034 8.340041 41 H 2.144887 1.081643 2.146947 3.403010 3.867632 42 H 3.906738 3.403310 2.146097 1.083170 2.163134 43 H 3.409233 3.869065 3.379042 2.163202 1.083488 44 H 2.740192 3.976010 4.909079 4.966102 4.040697 45 H 3.460747 4.470291 5.690258 6.117326 5.424878 46 H 3.333269 3.681746 4.779010 5.486134 5.257875 47 H 4.013847 4.746947 5.674853 6.000554 5.437432 48 H 2.671216 3.207283 3.963569 4.282393 3.889956 31 32 33 34 35 31 C 0.000000 32 H 6.445722 0.000000 33 H 2.996311 4.159754 0.000000 34 H 4.437126 4.940599 4.870012 0.000000 35 H 2.818502 7.125889 4.747354 3.513590 0.000000 36 H 7.836567 8.766159 8.550542 5.268927 5.208788 37 H 9.093300 8.318637 9.210174 5.642203 6.802748 38 H 10.993008 9.039383 10.823721 7.017091 8.929151 39 H 9.444612 7.354144 9.433594 5.014790 8.076570 40 H 7.139961 6.469983 7.535385 2.781799 5.624369 41 H 3.366527 5.177649 4.033528 3.162831 4.519483 42 H 3.386873 7.870312 4.620568 6.928534 6.058477 43 H 2.134819 7.948467 3.989057 6.558204 4.566402 44 H 2.807669 5.157407 2.724472 3.622842 2.577070 45 H 4.108364 4.586066 3.808615 2.526567 3.065512 46 H 4.264154 7.362426 6.146604 2.675993 3.060805 47 H 4.441195 8.570027 6.762632 3.925026 2.517546 48 H 3.087391 7.838351 5.632419 3.766688 2.474390 36 37 38 39 40 36 H 0.000000 37 H 2.338768 0.000000 38 H 4.728105 2.460338 0.000000 39 H 6.286945 4.955013 4.298858 0.000000 40 H 4.741875 4.295172 4.955271 2.475052 0.000000 41 H 8.229985 8.803045 10.088313 7.376170 5.490750 42 H 11.091968 12.211072 13.890153 11.609753 9.535701 43 H 9.704598 11.110698 13.083784 11.553062 9.254646 44 H 5.990861 6.998293 8.950680 8.256320 6.085271 45 H 4.823683 5.433795 7.239639 6.611171 4.565751 46 H 5.824966 6.904961 8.480454 6.379397 4.037722 47 H 5.396595 7.008931 8.906251 7.543436 5.144603 48 H 6.716170 8.127303 9.939391 8.087774 5.699850 41 42 43 44 45 41 H 0.000000 42 H 4.287099 0.000000 43 H 4.950667 2.521439 0.000000 44 H 4.457527 5.962443 4.521243 0.000000 45 H 4.539051 7.172120 6.078899 1.773596 0.000000 46 H 3.520206 6.447724 6.092999 4.761675 4.400395 47 H 4.914698 6.922003 6.019117 4.921044 4.846900 48 H 3.562899 5.185233 4.589950 4.430053 4.751061 46 47 48 46 H 0.000000 47 H 1.776794 0.000000 48 H 1.773419 1.772120 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329254 0.0729402 0.0654491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5751637014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5327143940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= -0.000094 -0.000003 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 9.88D-15 for 3666. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 3164 1764. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3666. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1619 1402. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534202 A.U. after 5 cycles NFock= 5 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 0.000000367 -0.000002414 0.000009077 2 9 -0.000004950 0.000000958 0.000006062 3 9 -0.000005902 0.000003895 0.000002246 4 8 -0.000007011 0.000008394 -0.000007255 5 7 -0.000007641 -0.000007299 -0.000004842 6 7 0.000014590 -0.000012205 0.000014658 7 7 -0.000017758 -0.000018246 -0.000001596 8 7 0.000009866 -0.000002885 -0.000003890 9 7 -0.000000659 0.000005715 -0.000001059 10 6 -0.000003442 0.000008927 0.000003935 11 6 0.000015512 0.000031983 -0.000008251 12 6 -0.000003867 -0.000006178 -0.000003040 13 6 0.000008035 0.000004036 0.000000573 14 6 0.000006208 0.000003567 0.000002033 15 6 0.000007092 0.000005908 -0.000003662 16 6 0.000001777 -0.000002420 0.000008947 17 6 -0.000002033 0.000000421 -0.000006536 18 6 -0.000011159 0.000006971 0.000003662 19 6 -0.000001457 -0.000017595 -0.000001867 20 6 0.000001078 -0.000002091 0.000000341 21 6 0.000001580 -0.000005192 0.000002284 22 6 -0.000005062 0.000007821 -0.000004578 23 6 -0.000000477 0.000004315 -0.000007493 24 6 -0.000000930 0.000002798 0.000000063 25 6 0.000004961 -0.000002584 0.000000088 26 6 0.000012651 -0.000006426 0.000003840 27 6 -0.000003035 0.000002709 0.000002907 28 6 0.000009063 -0.000005746 0.000005373 29 6 0.000002214 -0.000002152 -0.000000732 30 6 -0.000003559 0.000004120 0.000002120 31 6 0.000004962 -0.000005713 -0.000002043 32 1 -0.000007718 -0.000005274 -0.000004940 33 1 0.000004934 -0.000005484 0.000002193 34 1 -0.000000677 -0.000000731 -0.000003134 35 1 -0.000006350 0.000000961 -0.000005337 36 1 -0.000002550 -0.000001421 0.000001882 37 1 0.000000865 -0.000000673 0.000002726 38 1 0.000000702 -0.000002745 0.000000293 39 1 -0.000000903 -0.000000020 -0.000000693 40 1 -0.000000127 -0.000002249 -0.000001911 41 1 -0.000005824 0.000002938 -0.000002255 42 1 0.000000693 0.000002276 -0.000002739 43 1 -0.000002954 0.000003411 0.000000281 44 1 -0.000000385 0.000000919 0.000001699 45 1 0.000004811 0.000001593 0.000001557 46 1 -0.000001446 0.000003064 0.000000899 47 1 -0.000003989 -0.000002114 -0.000000204 48 1 -0.000000094 0.000002160 -0.000001687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031983 RMS 0.000006162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022628 RMS 0.000004203 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 DE= 1.07D-08 DEPred=-3.96D-10 R=-2.71D+01 Trust test=-2.71D+01 RLast= 6.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00000 0.00186 0.00285 0.00305 0.00413 Eigenvalues --- 0.00554 0.00647 0.00834 0.01013 0.01292 Eigenvalues --- 0.01344 0.01430 0.01639 0.01716 0.01898 Eigenvalues --- 0.01922 0.01996 0.02036 0.02095 0.02114 Eigenvalues --- 0.02143 0.02164 0.02258 0.02281 0.02343 Eigenvalues --- 0.02367 0.02411 0.02521 0.02615 0.03051 Eigenvalues --- 0.03089 0.03311 0.03493 0.04279 0.04436 Eigenvalues --- 0.04811 0.04871 0.05114 0.05188 0.05346 Eigenvalues --- 0.05465 0.05550 0.06297 0.06448 0.06556 Eigenvalues --- 0.07240 0.07746 0.07865 0.08908 0.10061 Eigenvalues --- 0.11684 0.12137 0.12948 0.13517 0.13797 Eigenvalues --- 0.13973 0.14237 0.14718 0.14747 0.14973 Eigenvalues --- 0.15181 0.15513 0.15684 0.15800 0.16121 Eigenvalues --- 0.16403 0.16838 0.17601 0.18342 0.18910 Eigenvalues --- 0.19662 0.19970 0.20309 0.20869 0.21484 Eigenvalues --- 0.21756 0.21995 0.22372 0.22740 0.23317 Eigenvalues --- 0.23533 0.24311 0.25428 0.25823 0.26316 Eigenvalues --- 0.27316 0.27553 0.28280 0.28926 0.29250 Eigenvalues --- 0.29677 0.30915 0.31453 0.31928 0.32898 Eigenvalues --- 0.33126 0.33228 0.33753 0.34301 0.34454 Eigenvalues --- 0.34859 0.35222 0.35361 0.35393 0.35521 Eigenvalues --- 0.35710 0.35775 0.35961 0.36080 0.36296 Eigenvalues --- 0.36693 0.37477 0.37713 0.38915 0.39711 Eigenvalues --- 0.40065 0.41232 0.42072 0.43103 0.43496 Eigenvalues --- 0.44478 0.44592 0.45865 0.46437 0.46693 Eigenvalues --- 0.47711 0.48195 0.48431 0.49683 0.50294 Eigenvalues --- 0.50897 0.51508 0.52128 0.54706 0.56857 Eigenvalues --- 0.60004 0.63026 1.22349 Eigenvalue 1 is 1.55D-06 Eigenvector: D63 D65 D67 D73 D74 1 0.32358 0.30168 0.29608 0.26731 0.24635 D75 D76 D64 D66 D15 1 0.22997 0.20902 0.20431 0.18241 0.17930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 268 267 266 265 264 RFO step: Lambda=-8.28482213D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.00590 0.08524 0.02977 0.23085 0.64823 Iteration 1 RMS(Cart)= 0.00020784 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 3.27943 0.00001 0.00002 0.00000 0.00002 3.27945 R2 3.24844 -0.00001 -0.00002 0.00000 -0.00002 3.24842 R3 2.56283 0.00001 0.00002 0.00000 0.00002 2.56285 R4 2.53571 -0.00001 -0.00002 0.00000 -0.00002 2.53570 R5 2.64898 -0.00001 -0.00002 0.00000 -0.00002 2.64895 R6 1.83715 0.00000 -0.00001 0.00000 -0.00001 1.83714 R7 2.55461 0.00001 0.00003 0.00000 0.00003 2.55464 R8 2.54385 0.00001 0.00003 0.00000 0.00003 2.54388 R9 2.73070 -0.00001 -0.00001 0.00000 -0.00001 2.73069 R10 2.49389 -0.00001 -0.00001 0.00000 -0.00001 2.49388 R11 2.56900 0.00000 -0.00001 0.00000 -0.00001 2.56899 R12 2.49261 -0.00002 -0.00004 0.00000 -0.00004 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46015 R14 2.60672 0.00000 0.00001 0.00000 0.00001 2.60673 R15 2.19088 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04186 -0.00001 -0.00002 0.00000 -0.00003 2.04184 R17 2.04211 -0.00001 -0.00002 0.00000 -0.00001 2.04210 R18 2.93610 -0.00001 -0.00003 0.00000 -0.00003 2.93607 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 -0.00001 0.00000 0.00000 0.00000 2.95613 R22 2.88416 -0.00001 -0.00003 0.00000 -0.00003 2.88413 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84625 0.00001 0.00002 0.00000 0.00002 2.84628 R25 2.06468 0.00001 0.00001 0.00000 0.00001 2.06469 R26 2.06317 0.00000 -0.00001 0.00000 -0.00001 2.06316 R27 2.06475 0.00000 0.00001 0.00000 0.00001 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58122 0.00000 -0.00001 0.00000 -0.00001 2.58121 R30 2.04025 0.00000 0.00001 0.00000 0.00001 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71387 0.00000 0.00001 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64399 0.00000 0.00001 0.00000 0.00001 2.64400 R35 2.61835 -0.00001 -0.00001 0.00000 -0.00001 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00001 0.00000 0.00000 2.64401 R38 2.04842 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64294 -0.00001 -0.00001 0.00000 -0.00001 2.64293 R40 2.61952 -0.00001 -0.00001 0.00000 -0.00001 2.61951 R41 2.04851 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63334 -0.00001 -0.00002 0.00000 -0.00002 2.63332 R44 2.63557 0.00000 0.00000 0.00000 0.00000 2.63557 R45 2.61844 -0.00001 -0.00001 0.00000 -0.00001 2.61843 R46 2.04401 -0.00001 -0.00002 0.00000 -0.00002 2.04399 R47 2.61780 0.00000 0.00001 0.00000 0.00001 2.61781 R48 2.62739 0.00001 0.00002 0.00000 0.00001 2.62740 R49 2.04689 0.00000 0.00001 0.00000 0.00001 2.04690 R50 2.61554 0.00000 0.00000 0.00000 0.00000 2.61554 R51 2.04750 0.00000 0.00001 0.00000 0.00001 2.04750 A1 1.56224 0.00000 0.00000 0.00000 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3.13231 D122 0.00132 0.00000 0.00001 0.00000 0.00001 0.00133 D123 -0.00868 0.00000 -0.00001 0.00000 -0.00001 -0.00870 D124 -3.13968 0.00000 0.00000 0.00000 0.00000 -3.13968 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001284 0.000006 NO RMS Displacement 0.000208 0.000004 NO Predicted change in Energy=-1.114837D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988518 7.925131 6.666739 2 9 0 -2.032079 10.800184 2.837391 3 9 0 2.387620 9.510111 -0.021474 4 8 0 1.075911 8.398682 4.442603 5 7 0 1.120343 11.153806 5.092954 6 7 0 2.125810 10.890906 5.957500 7 7 0 2.739750 12.499681 4.489660 8 7 0 -0.505161 7.357811 6.483472 9 7 0 3.779330 4.284834 11.994637 10 6 0 3.068393 11.722526 5.555555 11 6 0 1.508222 12.107768 4.225970 12 6 0 -0.107247 10.392674 5.135214 13 6 0 -0.066057 9.168017 4.179965 14 6 0 -1.360501 8.308936 4.362931 15 6 0 -1.357691 7.090952 3.428092 16 6 0 -1.491119 7.853081 5.792521 17 6 0 -2.205376 7.240678 8.035363 18 6 0 -0.886394 7.012504 7.763405 19 6 0 2.993021 4.750050 11.280907 20 6 0 0.113068 6.438024 8.683201 21 6 0 -0.104052 6.415737 10.065684 22 6 0 0.834612 5.860859 10.920554 23 6 0 2.016613 5.324490 10.398244 24 6 0 2.249168 5.351277 9.019395 25 6 0 1.301635 5.904961 8.172561 26 6 0 0.048614 9.657476 2.738921 27 6 0 1.174543 9.344546 1.979859 28 6 0 1.292215 9.826354 0.686051 29 6 0 0.322368 10.622766 0.099415 30 6 0 -0.806472 10.941945 0.845709 31 6 0 -0.921980 10.458241 2.137366 32 1 0 4.026207 11.775161 6.052836 33 1 0 0.868663 12.478526 3.437765 34 1 0 0.945600 7.984816 5.312578 35 1 0 -2.220458 8.939519 4.125049 36 1 0 -2.753230 7.027875 8.941030 37 1 0 -1.004665 6.851739 10.484423 38 1 0 0.662253 5.848822 11.990676 39 1 0 3.167297 4.937695 8.618033 40 1 0 1.476154 5.923284 7.103271 41 1 0 1.956065 8.733236 2.410505 42 1 0 0.450894 10.982981 -0.913992 43 1 0 -1.596980 11.561130 0.438692 44 1 0 -0.943534 11.046102 4.882740 45 1 0 -0.223645 10.055653 6.165878 46 1 0 -0.469862 6.482161 3.610067 47 1 0 -2.246604 6.478281 3.596299 48 1 0 -1.352106 7.411023 2.383739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883094 0.000000 3 F 8.726237 5.419515 0.000000 4 O 4.657319 4.243055 4.783705 0.000000 5 N 5.457461 3.892349 5.519520 2.831190 0.000000 6 N 5.954427 5.199169 6.141927 3.099739 1.351858 7 N 7.647172 5.328099 5.423269 4.425919 2.190393 8 N 2.553919 5.241690 7.437399 2.783586 4.357222 9 N 9.351044 12.652170 13.176771 9.014735 10.093870 10 C 7.234716 5.852687 6.038335 4.031945 2.081428 11 C 6.608516 4.021400 5.055882 3.740473 1.346163 12 C 4.090973 3.025068 5.796094 2.419830 1.445020 13 C 4.033558 2.886472 4.877463 1.401765 2.486855 14 C 2.846977 2.997433 5.891879 2.439366 3.844581 15 C 3.720792 3.816035 5.637303 2.943096 5.041745 16 C 1.735411 4.208425 7.182820 2.951204 4.266604 17 C 1.718988 6.302303 9.547699 5.001575 5.918678 18 C 2.540568 6.318601 8.806903 4.098763 5.320590 19 C 8.194541 11.539008 12.278782 7.984375 9.099768 20 C 3.987160 7.602867 9.506980 4.770107 6.011911 21 C 4.706510 8.671152 10.841325 6.078111 6.976854 22 C 6.080501 9.897089 11.638593 6.961511 7.877681 23 C 6.763047 10.175540 11.235104 6.767957 7.932863 24 C 6.292302 9.286379 9.952506 5.622298 7.096515 25 C 4.975339 7.971254 9.017687 4.492459 6.088285 26 C 5.258607 2.375871 3.621111 2.354237 2.988157 27 C 6.427492 3.624454 2.346125 2.639979 3.601072 28 C 7.596575 4.077689 1.341832 4.024514 4.605699 29 C 7.833834 3.615441 2.349018 4.937373 5.084702 30 C 6.909912 2.342864 3.606159 4.790532 4.668682 31 C 5.585915 1.356201 4.063618 3.680688 3.659288 32 H 8.025334 6.927662 6.686753 4.764211 3.122739 33 H 6.785096 3.404642 4.804691 4.206872 2.134918 34 H 4.161082 4.787423 5.732194 0.972175 3.181394 35 H 2.842373 2.270600 6.225240 3.355503 4.123210 36 H 2.456182 7.211434 10.626209 6.064428 6.843652 37 H 4.434248 8.667347 11.355545 6.574605 7.217436 38 H 6.781114 10.749792 12.675712 7.977864 8.713855 39 H 7.115222 9.737459 9.805914 5.812620 7.433454 40 H 4.912357 7.368147 8.028580 3.656084 5.614832 41 H 6.573999 4.512183 2.589265 2.239646 3.708520 42 H 8.868342 4.502382 2.591688 5.980163 6.046548 43 H 7.344756 2.553842 4.505050 5.759924 5.404805 44 H 4.135828 2.329991 6.124310 3.358677 2.077349 45 H 3.526260 3.860516 6.737926 2.721043 2.040444 46 H 4.215334 4.656487 5.524651 2.599151 5.152861 47 H 3.474394 4.393268 6.614855 3.929794 5.952885 48 H 4.613702 3.486341 4.916987 3.333115 5.240350 6 7 8 9 10 6 N 0.000000 7 N 2.262660 0.000000 8 N 4.436375 6.398716 0.000000 9 N 9.100623 11.175380 7.627122 0.000000 10 C 1.319702 1.359452 5.716822 9.863390 0.000000 11 C 2.204624 1.319011 5.631352 11.256483 2.085748 12 C 2.431241 3.600223 3.344627 9.973107 3.468412 13 C 3.306396 4.366743 2.962398 9.985067 4.271128 14 C 4.622076 5.864338 2.476477 10.042619 5.717521 15 C 5.742154 6.868063 3.183296 10.375403 6.750392 16 C 4.726286 6.417834 1.301853 8.886859 5.984807 17 C 6.033312 8.042599 2.304955 7.760771 7.351806 18 C 5.232272 7.346797 1.379421 6.863854 6.534466 19 C 8.173178 10.307374 6.484834 1.159361 9.022237 20 C 5.595421 7.824891 2.463133 5.389184 6.814842 21 C 6.471213 8.728896 3.725672 4.831383 7.652952 22 C 7.183347 9.437156 4.870683 3.508400 8.254219 23 C 7.121595 9.322963 5.081257 2.595482 8.092758 24 C 6.330711 8.476959 4.247753 3.511518 7.298090 25 C 5.517736 7.689100 2.868502 4.834464 6.619230 26 C 4.024345 4.287824 4.429085 11.333658 4.617026 27 C 4.372387 4.324794 5.201062 11.518740 4.693299 28 C 5.442088 4.869237 6.552431 12.836599 5.519270 29 C 6.135264 5.351710 7.218097 13.914606 6.206415 30 C 5.893326 5.317952 6.687390 13.771176 6.148702 31 C 4.906082 4.807185 5.354908 12.545081 5.404212 32 H 2.098214 2.150214 6.342849 9.564045 1.080493 33 H 3.232649 2.146601 6.114364 12.199534 3.145693 34 H 3.202215 4.927491 1.966936 8.146766 4.305318 35 H 5.104492 6.116483 3.317560 10.935902 6.145195 36 H 6.901413 8.940257 3.346978 7.715123 8.209293 37 H 6.826989 9.047490 4.063647 5.635277 8.037917 38 H 7.997739 10.237928 5.828310 3.487440 9.038843 39 H 6.603321 8.626116 4.888789 3.493174 7.444628 40 H 5.139272 7.188646 2.523416 5.649300 6.209820 41 H 4.155181 4.373003 4.953634 10.722321 4.479338 42 H 7.073276 6.061245 8.293273 14.918993 7.018068 43 H 6.690711 6.008198 7.443072 14.676139 6.926330 44 H 3.255775 3.979194 4.044504 10.890329 4.123808 45 H 2.502201 4.191025 2.731019 9.126915 3.740117 46 H 5.628943 6.876470 3.004075 9.653233 6.615557 47 H 6.645640 7.868867 3.484532 10.566701 7.719455 48 H 6.080893 6.860949 4.186641 11.334640 6.941922 11 12 13 14 15 11 C 0.000000 12 C 2.525473 0.000000 13 C 3.335057 1.553699 0.000000 14 C 4.762295 2.551280 1.564316 0.000000 15 C 5.832539 3.921638 2.558873 1.535388 0.000000 16 C 5.436220 2.965921 2.521943 1.506184 2.487804 17 C 7.210469 4.769496 4.812008 3.916854 4.686997 18 C 6.649011 4.352011 4.261482 3.669977 4.361561 19 C 10.301106 8.900584 8.905041 8.914999 9.277674 20 C 7.345704 5.317519 5.269163 4.933199 5.495964 21 C 8.312696 6.334475 6.497551 6.138750 6.788605 22 C 9.181236 7.409089 7.562013 7.335804 7.902931 23 C 9.185221 7.608991 7.601131 7.532384 7.942880 24 C 8.317217 6.786400 6.583908 6.592428 6.877396 25 C 7.354800 5.599106 5.334692 5.232527 5.566739 26 C 3.216474 2.511381 1.526214 2.538026 3.006608 27 C 3.576556 3.563400 2.531939 3.630147 3.686227 28 C 4.216934 4.698326 3.806014 4.781099 4.692889 29 C 4.543120 5.059327 4.349489 5.134533 5.135795 30 C 4.259474 4.380693 3.848675 4.428379 4.669334 31 C 3.604037 3.107279 2.563102 3.124893 3.632417 32 H 3.128628 4.454070 5.201102 6.624735 7.603779 33 H 1.080631 2.860858 3.519095 4.817736 5.829467 34 H 4.300697 2.633956 1.925156 2.514952 3.107319 35 H 4.893981 2.756403 2.167181 1.092588 2.155763 36 H 8.136159 5.727769 5.871018 4.953767 5.687179 37 H 8.550362 6.477470 6.781764 6.302595 7.069206 38 H 10.009033 8.260513 8.517905 8.265966 8.884870 39 H 8.570455 7.253237 6.931569 7.069095 7.214397 40 H 6.821125 5.133796 4.631677 4.609492 4.785507 41 H 3.857971 3.799346 2.721948 3.871900 3.835825 42 H 5.366777 6.103514 5.432286 6.186888 6.105125 43 H 4.927937 5.063785 4.697642 5.102190 5.382959 44 H 2.751289 1.090912 2.188850 2.817116 4.234471 45 H 3.312670 1.090596 2.180959 2.755736 4.191776 46 H 5.994966 4.213037 2.775188 2.167291 1.091779 47 H 6.796052 4.718854 3.511429 2.173522 1.092623 48 H 5.799543 4.243882 2.822655 2.173366 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.432189 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736841 6.615143 5.704506 0.000000 20 C 3.596086 2.537544 1.474781 4.229830 0.000000 21 C 4.716973 3.036164 2.503733 3.720638 1.399606 22 C 5.972831 4.412455 3.775678 2.454074 2.420639 23 C 6.317487 5.203861 4.268398 1.436123 2.793709 24 C 5.537282 4.937724 3.764165 2.455449 2.420117 25 C 4.154424 3.755275 2.486269 3.722421 1.399143 26 C 3.866664 6.242891 5.754612 10.281921 6.760436 27 C 4.885346 7.247016 6.567745 10.532129 7.383047 28 C 6.141399 8.539980 7.921680 11.870660 8.765020 29 C 6.585692 8.989287 8.557560 12.909181 9.551819 30 C 5.872033 8.206549 7.956218 12.714915 9.086096 31 C 4.524482 6.840043 6.597475 11.468000 7.751221 32 H 6.774317 7.957674 7.052843 8.817731 7.121552 33 H 5.701595 7.617262 7.188099 11.214148 8.035744 34 H 2.487027 4.230361 3.210630 7.090599 3.800891 35 H 2.119609 4.263431 4.327903 9.794811 5.699085 36 H 3.490989 1.079658 2.207287 6.609305 2.937698 37 H 4.822165 2.755154 2.728328 4.586172 2.159835 38 H 6.860846 5.079868 4.649978 2.672742 3.404138 39 H 6.179307 5.874423 4.633318 2.675160 3.403461 40 H 3.774507 4.019700 2.683992 4.596738 2.149218 41 H 4.908745 7.154324 6.300320 9.778808 6.929022 42 H 7.651470 10.057413 9.635883 13.929372 10.624353 43 H 6.513395 8.760472 8.651378 13.601932 9.856085 44 H 3.364957 5.100248 4.956955 9.801698 6.065830 45 H 2.568503 3.917437 3.500297 8.041137 4.420127 46 H 2.772272 4.813586 4.207729 8.592646 5.106706 47 H 2.698930 4.504247 4.415919 9.460109 5.607695 48 H 3.440136 5.718212 5.414472 10.252829 6.540389 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408036 1.399152 0.000000 24 C 2.786654 2.423850 1.398579 0.000000 25 C 2.412626 2.787745 2.408693 1.386186 0.000000 26 C 8.013341 9.053796 9.017373 7.926546 6.721300 27 C 8.694440 9.601440 9.366916 8.164317 7.084945 28 C 10.077667 10.985427 10.729315 9.507191 8.451345 29 C 10.826239 11.833647 11.705044 10.538842 9.401720 30 C 10.295042 11.402329 11.435756 10.363476 9.137729 31 C 8.936949 10.068065 10.160355 9.137810 7.880381 32 H 7.866729 8.298188 8.033193 7.295521 6.809976 33 H 9.035092 9.989335 10.047202 9.157404 8.112799 34 H 5.114274 5.997742 5.838527 4.730254 3.554161 35 H 6.792628 8.061668 8.388932 7.537085 6.164092 36 H 2.942397 4.260641 5.270332 5.276468 4.277080 37 H 1.084686 2.134243 3.386449 3.871062 3.400017 38 H 2.148072 1.083981 2.155239 3.405050 3.871688 39 H 3.870662 3.405180 2.154724 1.084021 2.148195 40 H 3.393442 3.871320 3.392269 2.143891 1.083593 41 H 8.259337 9.051472 8.684882 7.429736 6.452031 42 H 11.904661 12.901157 12.745064 11.559500 10.443921 43 H 11.017390 12.176829 12.294161 11.268699 10.010342 44 H 7.000566 8.154984 8.480572 7.728926 6.503464 45 H 5.335895 6.428308 6.731684 6.032289 4.856078 46 H 6.466315 7.451906 7.321346 6.158966 4.928257 47 H 6.815232 7.969932 8.110038 7.133868 5.819010 48 H 7.846051 8.947735 8.940592 7.825833 6.543778 26 27 28 29 30 26 C 0.000000 27 C 1.393490 0.000000 28 C 2.406104 1.385614 0.000000 29 C 2.823777 2.428193 1.385287 0.000000 30 C 2.442393 2.786108 2.382126 1.390363 0.000000 31 C 1.394684 2.379187 2.721811 2.393473 1.384085 32 H 5.593557 5.534349 6.330477 7.105608 7.152846 33 H 3.019799 3.469997 3.845171 3.858350 3.447596 34 H 3.197825 3.606701 4.991608 5.875735 5.636248 35 H 2.754179 4.036325 4.995204 5.050249 4.094281 36 H 7.295978 8.321795 9.609464 10.027797 9.200220 37 H 8.305081 9.126371 10.494384 11.127896 10.472530 38 H 10.023841 10.615978 12.000507 12.818274 12.341287 39 H 8.158828 8.213206 9.504275 10.629229 10.594851 40 H 5.918583 6.168092 7.513222 8.512953 8.339930 41 H 2.144865 1.081634 2.146938 3.403003 3.867634 42 H 3.906733 3.403309 2.146100 1.083175 2.163146 43 H 3.409242 3.869080 3.379066 2.163223 1.083493 44 H 2.740183 3.975960 4.909029 4.966077 4.040700 45 H 3.460738 4.470275 5.690247 6.117330 5.424887 46 H 3.333217 3.681697 4.778955 5.486065 5.257818 47 H 4.013776 4.746851 5.674713 6.000380 5.437280 48 H 2.671089 3.207114 3.963382 4.282206 3.889815 31 32 33 34 35 31 C 0.000000 32 H 6.445908 0.000000 33 H 2.996496 4.159736 0.000000 34 H 4.437077 4.940125 4.869730 0.000000 35 H 2.818412 7.125872 4.747589 3.513632 0.000000 36 H 7.836500 8.765795 8.550651 5.269037 5.208829 37 H 9.093242 8.317976 9.210075 5.642285 6.802839 38 H 10.992919 9.038563 10.823487 7.017104 8.929195 39 H 9.444451 7.353156 9.433081 5.014670 8.076472 40 H 7.139825 6.469208 7.534997 2.781724 5.624271 41 H 3.366510 5.177390 4.032977 3.162783 4.519465 42 H 3.386875 7.870648 4.620495 6.928485 6.058366 43 H 2.134826 7.948878 3.989417 6.558163 4.566267 44 H 2.807690 5.157420 2.724674 3.622853 2.577271 45 H 4.108364 4.585927 3.808681 2.526583 3.065616 46 H 4.264091 7.361903 6.146359 2.675827 3.060784 47 H 4.441080 8.569695 6.762614 3.924975 2.517528 48 H 3.087271 7.837999 5.632261 3.766535 2.474368 36 37 38 39 40 36 H 0.000000 37 H 2.338925 0.000000 38 H 4.728217 2.460337 0.000000 39 H 6.286957 4.955022 4.298851 0.000000 40 H 4.741854 4.295193 4.955271 2.475046 0.000000 41 H 8.230035 8.803074 10.088284 7.376084 5.490738 42 H 11.091922 12.211048 13.890094 11.609644 9.535628 43 H 9.704487 11.110622 13.083690 11.552915 9.254517 44 H 5.990899 6.998234 8.950588 8.256148 6.085140 45 H 4.823661 5.433681 7.239511 6.610979 4.565577 46 H 5.825011 6.905026 8.480414 6.379187 4.037549 47 H 5.396747 7.009147 8.906360 7.543311 5.144493 48 H 6.716251 8.127398 9.939385 8.087569 5.699685 41 42 43 44 45 41 H 0.000000 42 H 4.287094 0.000000 43 H 4.950673 2.521468 0.000000 44 H 4.457463 5.962426 4.521262 0.000000 45 H 4.539025 7.172134 6.078912 1.773605 0.000000 46 H 3.520143 6.447657 6.092941 4.761683 4.400300 47 H 4.914606 6.921816 6.018956 4.921170 4.846925 48 H 3.562718 5.185047 4.589831 4.430095 4.751007 46 47 48 46 H 0.000000 47 H 1.776799 0.000000 48 H 1.773420 1.772128 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329298 0.0729435 0.0654503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.5990142902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5565643527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000017 0.000019 -0.000023 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= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1365 254. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1365 254. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 A.U. after 5 cycles NFock= 5 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 0.000000074 0.000000193 0.000000028 2 9 0.000000038 0.000000780 0.000000633 3 9 -0.000000223 0.000000919 0.000000061 4 8 -0.000000367 -0.000000022 0.000000183 5 7 0.000000379 -0.000000099 0.000000469 6 7 0.000000113 -0.000000341 0.000000373 7 7 -0.000000107 -0.000000172 0.000000759 8 7 -0.000000345 -0.000000173 -0.000000381 9 7 -0.000000260 -0.000001934 -0.000001108 10 6 0.000000328 -0.000000376 0.000000287 11 6 0.000000774 0.000000262 0.000000661 12 6 0.000000462 -0.000000091 0.000000520 13 6 0.000000021 0.000000634 0.000000202 14 6 -0.000000007 0.000000336 0.000000131 15 6 -0.000000378 0.000000741 -0.000000366 16 6 0.000000073 0.000000131 -0.000000016 17 6 -0.000000110 -0.000000169 0.000000273 18 6 -0.000000060 -0.000000313 -0.000000336 19 6 0.000000122 -0.000001662 -0.000000873 20 6 -0.000000311 -0.000000716 -0.000000337 21 6 0.000000048 -0.000001174 -0.000000342 22 6 -0.000000115 -0.000001110 -0.000000978 23 6 -0.000000381 -0.000001171 -0.000000893 24 6 -0.000000169 -0.000001159 -0.000000409 25 6 -0.000000316 -0.000000665 -0.000000570 26 6 0.000000076 0.000000720 0.000000057 27 6 -0.000000165 0.000000654 0.000000084 28 6 0.000000076 0.000000656 0.000000467 29 6 -0.000000016 0.000001159 0.000000182 30 6 -0.000000174 0.000001180 0.000000497 31 6 0.000000215 0.000000748 0.000000859 32 1 0.000000686 -0.000000607 0.000000667 33 1 0.000000496 0.000000364 0.000000963 34 1 0.000000017 0.000000002 -0.000000292 35 1 0.000000045 0.000000738 0.000000120 36 1 0.000000041 -0.000000262 -0.000000265 37 1 0.000000209 -0.000000873 -0.000000345 38 1 0.000000100 -0.000001394 -0.000000545 39 1 -0.000000183 -0.000001065 -0.000000893 40 1 -0.000000191 -0.000000426 -0.000000841 41 1 -0.000000193 0.000000476 -0.000000118 42 1 0.000000033 0.000001462 0.000000461 43 1 0.000000117 0.000001444 0.000000760 44 1 0.000000338 0.000000377 0.000000615 45 1 0.000000234 -0.000000073 0.000000245 46 1 -0.000000295 0.000000478 -0.000000358 47 1 -0.000000419 0.000000720 -0.000000267 48 1 -0.000000328 0.000000874 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000720 RMS 0.000000113 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 DE= -1.10D-08 DEPred=-1.11D-08 R= 9.91D-01 Trust test= 9.91D-01 RLast= 7.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00000 0.00051 0.00123 0.00318 0.00370 Eigenvalues --- 0.00525 0.00632 0.00743 0.00904 0.01353 Eigenvalues --- 0.01513 0.01528 0.01680 0.01764 0.01876 Eigenvalues --- 0.01937 0.01985 0.02029 0.02073 0.02136 Eigenvalues --- 0.02150 0.02245 0.02273 0.02285 0.02409 Eigenvalues --- 0.02455 0.02590 0.02810 0.02924 0.03006 Eigenvalues --- 0.03298 0.03350 0.03765 0.04245 0.04540 Eigenvalues --- 0.04564 0.04762 0.04974 0.05176 0.05233 Eigenvalues --- 0.05548 0.05582 0.06184 0.06248 0.06964 Eigenvalues --- 0.07711 0.08142 0.08835 0.09301 0.10276 Eigenvalues --- 0.11536 0.11947 0.12617 0.13376 0.13719 Eigenvalues --- 0.14000 0.14118 0.14500 0.14948 0.15119 Eigenvalues --- 0.15323 0.15464 0.15814 0.15913 0.16195 Eigenvalues --- 0.16488 0.16866 0.17795 0.18153 0.18919 Eigenvalues --- 0.19731 0.19989 0.20115 0.20684 0.21305 Eigenvalues --- 0.21483 0.22092 0.22418 0.22849 0.23292 Eigenvalues --- 0.24027 0.24683 0.25484 0.26098 0.26598 Eigenvalues --- 0.27174 0.27564 0.29141 0.29547 0.29902 Eigenvalues --- 0.31125 0.31241 0.31904 0.32656 0.33311 Eigenvalues --- 0.33392 0.33609 0.33826 0.34127 0.34785 Eigenvalues --- 0.34875 0.35146 0.35301 0.35482 0.35686 Eigenvalues --- 0.35773 0.35914 0.35997 0.36433 0.36455 Eigenvalues --- 0.37242 0.37449 0.37858 0.38896 0.39163 Eigenvalues --- 0.40219 0.41021 0.41780 0.43277 0.43682 Eigenvalues --- 0.44359 0.45411 0.46173 0.46493 0.47163 Eigenvalues --- 0.48325 0.48946 0.49475 0.50219 0.50731 Eigenvalues --- 0.52095 0.53719 0.54792 0.56044 0.59935 Eigenvalues --- 0.63505 0.76620 1.22648 Eigenvalue 1 is 3.23D-06 Eigenvector: D91 D93 D89 D94 D78 1 0.23998 -0.21224 0.21084 -0.18092 -0.17766 D6 D61 D5 D62 D7 1 -0.17443 0.17263 -0.17067 0.17030 -0.16103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 269 268 267 266 265 RFO step: Lambda=-5.21672586D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.72847 0.00667 -0.00077 0.00296 0.26268 Iteration 1 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27945 0.00000 0.00000 0.00001 0.00001 3.27946 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 0.00000 0.00001 0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 0.00000 2.53570 R5 2.64895 0.00000 0.00000 0.00000 0.00000 2.64895 R6 1.83714 0.00000 0.00000 0.00000 0.00000 1.83715 R7 2.55464 0.00000 0.00000 0.00000 0.00000 2.55464 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 0.00000 0.00000 2.73069 R10 2.49388 0.00000 0.00000 0.00000 0.00000 2.49387 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 0.00000 0.00000 2.49257 R13 2.46015 0.00000 0.00000 0.00000 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04184 0.00000 0.00000 0.00000 0.00000 2.04183 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04210 R18 2.93607 0.00000 0.00000 0.00000 0.00000 2.93606 R19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88413 0.00000 0.00000 0.00000 0.00000 2.88412 R23 2.90146 0.00000 0.00000 0.00000 0.00000 2.90146 R24 2.84628 0.00000 0.00000 0.00000 0.00000 2.84628 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.58121 0.00000 0.00000 0.00000 0.00000 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00000 0.00000 2.71388 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00000 2.64401 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61951 0.00000 0.00000 0.00000 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04850 R42 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63557 0.00000 0.00000 -0.00001 -0.00001 2.63556 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00000 0.00000 2.61781 R48 2.62740 0.00000 0.00000 0.00000 0.00000 2.62740 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R50 2.61554 0.00000 0.00000 -0.00001 -0.00001 2.61554 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56224 A2 1.86723 0.00000 0.00000 0.00000 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-0.00002 -0.00002 -0.02621 D106 3.10459 0.00000 0.00000 0.00000 0.00000 3.10459 D107 -3.13262 0.00000 0.00000 -0.00001 -0.00001 -3.13263 D108 -0.00183 0.00000 0.00000 0.00001 0.00001 -0.00183 D109 3.14068 0.00000 0.00000 0.00001 0.00001 3.14068 D110 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D111 0.00921 0.00000 0.00000 0.00001 0.00001 0.00922 D112 -3.13053 0.00000 0.00000 0.00000 0.00000 -3.13053 D113 -3.14120 0.00000 0.00000 0.00000 0.00000 -3.14119 D114 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D115 -0.00146 0.00000 0.00000 0.00001 0.00001 -0.00145 D116 3.13866 0.00000 0.00000 0.00001 0.00001 3.13866 D117 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D118 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D119 -3.13976 0.00000 0.00000 -0.00001 -0.00001 -3.13977 D120 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D121 3.13231 0.00000 0.00000 0.00002 0.00002 3.13233 D122 0.00133 0.00000 0.00000 0.00000 0.00000 0.00133 D123 -0.00870 0.00000 0.00000 0.00001 0.00001 -0.00869 D124 -3.13968 0.00000 0.00000 -0.00001 -0.00001 -3.13968 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.091761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988533 7.925156 6.666744 2 9 0 -2.032085 10.800159 2.837382 3 9 0 2.387652 9.510132 -0.021441 4 8 0 1.075892 8.398670 4.442620 5 7 0 1.120341 11.153783 5.092979 6 7 0 2.125817 10.890851 5.957506 7 7 0 2.739751 12.499651 4.489691 8 7 0 -0.505191 7.357772 6.483449 9 7 0 3.779408 4.284996 11.994632 10 6 0 3.068402 11.722469 5.555564 11 6 0 1.508219 12.107755 4.226006 12 6 0 -0.107256 10.392662 5.135223 13 6 0 -0.066070 9.168010 4.179971 14 6 0 -1.360520 8.308933 4.362924 15 6 0 -1.357710 7.090962 3.428071 16 6 0 -1.491142 7.853067 5.792510 17 6 0 -2.205389 7.240688 8.035361 18 6 0 -0.886415 7.012482 7.763390 19 6 0 2.993072 4.750153 11.280897 20 6 0 0.113054 6.438005 8.683182 21 6 0 -0.104045 6.415742 10.065666 22 6 0 0.834636 5.860892 10.920536 23 6 0 2.016633 5.324524 10.398223 24 6 0 2.249161 5.351265 9.019369 25 6 0 1.301609 5.904923 8.172535 26 6 0 0.048617 9.657472 2.738931 27 6 0 1.174558 9.344554 1.979881 28 6 0 1.292240 9.826367 0.686078 29 6 0 0.322392 10.622775 0.099434 30 6 0 -0.806453 10.941948 0.845719 31 6 0 -0.921967 10.458236 2.137370 32 1 0 4.026218 11.775092 6.052839 33 1 0 0.868655 12.478535 3.437816 34 1 0 0.945560 7.984781 5.312582 35 1 0 -2.220473 8.939521 4.125041 36 1 0 -2.753241 7.027914 8.941036 37 1 0 -1.004658 6.851735 10.484413 38 1 0 0.662292 5.848873 11.990661 39 1 0 3.167285 4.937674 8.618003 40 1 0 1.476114 5.923220 7.103242 41 1 0 1.956082 8.733250 2.410533 42 1 0 0.450924 10.982989 -0.913973 43 1 0 -1.596963 11.561128 0.438699 44 1 0 -0.943534 11.046104 4.882742 45 1 0 -0.223668 10.055639 6.165886 46 1 0 -0.469878 6.482174 3.610033 47 1 0 -2.246618 6.478283 3.596279 48 1 0 -1.352137 7.411043 2.383724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726244 5.419512 0.000000 4 O 4.657306 4.243048 4.783712 0.000000 5 N 5.457437 3.892371 5.519507 2.831182 0.000000 6 N 5.954405 5.199188 6.141885 3.099708 1.351860 7 N 7.647144 5.328116 5.423237 4.425911 2.190390 8 N 2.553921 5.241683 7.437391 2.783573 4.357231 9 N 9.351053 12.652115 13.176686 9.014666 10.093745 10 C 7.234692 5.852703 6.038281 4.031920 2.081425 11 C 6.608488 4.021422 5.055872 3.740473 1.346163 12 C 4.090953 3.025077 5.796086 2.419823 1.445021 13 C 4.033549 2.886463 4.877464 1.401765 2.486855 14 C 2.846981 2.997413 5.891887 2.439367 3.844584 15 C 3.720815 3.815997 5.637309 2.943099 5.041742 16 C 1.735414 4.208414 7.182822 2.951195 4.266605 17 C 1.718989 6.302289 9.547694 5.001552 5.918649 18 C 2.540572 6.318593 8.806893 4.098742 5.320578 19 C 8.194550 11.538965 12.278712 7.984315 9.099666 20 C 3.987165 7.602853 9.506956 4.770077 6.011884 21 C 4.706514 8.671132 10.841289 6.078068 6.976802 22 C 6.080506 9.897061 11.638543 6.961460 7.877610 23 C 6.763055 10.175511 11.235051 6.767908 7.932794 24 C 6.292312 9.286359 9.952467 5.622265 7.096477 25 C 4.975346 7.971242 9.017664 4.492436 6.088272 26 C 5.258604 2.375867 3.621111 2.354237 2.988157 27 C 6.427496 3.624452 2.346125 2.639983 3.601059 28 C 7.596578 4.077685 1.341833 4.024517 4.605688 29 C 7.833833 3.615437 2.349018 4.937375 5.084701 30 C 6.909909 2.342862 3.606157 4.790531 4.668685 31 C 5.585913 1.356204 4.063612 3.680684 3.659294 32 H 8.025311 6.927676 6.686689 4.764184 3.122735 33 H 6.785067 3.404667 4.804708 4.206885 2.134919 34 H 4.161058 4.787415 5.732201 0.972175 3.181407 35 H 2.842378 2.270579 6.225249 3.355503 4.123215 36 H 2.456177 7.211413 10.626202 6.064403 6.843608 37 H 4.434252 8.667338 11.355519 6.574570 7.217396 38 H 6.781118 10.749763 12.675657 7.977810 8.713776 39 H 7.115234 9.737441 9.805876 5.812593 7.433424 40 H 4.912367 7.368144 8.028570 3.656082 5.614848 41 H 6.574007 4.512182 2.589265 2.239655 3.708499 42 H 8.868341 4.502380 2.591686 5.980165 6.046549 43 H 7.344747 2.553838 4.505049 5.759920 5.404812 44 H 4.135819 2.330006 6.124298 3.358675 2.077348 45 H 3.526229 3.860520 6.737921 2.721039 2.040444 46 H 4.215366 4.656444 5.524637 2.599147 5.152850 47 H 3.474426 4.393240 6.614867 3.929790 5.952884 48 H 4.613716 3.486294 4.917013 3.333135 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436379 6.398722 0.000000 9 N 9.100471 11.175222 7.627115 0.000000 10 C 1.319702 1.359452 5.716827 9.863221 0.000000 11 C 2.204627 1.319009 5.631359 11.256350 2.085747 12 C 2.431246 3.600217 3.344641 9.973025 3.468411 13 C 3.306385 4.366737 2.962398 9.985012 4.271116 14 C 4.622071 5.864334 2.476474 10.042604 5.717514 15 C 5.742139 6.868052 3.183286 10.375423 6.750374 16 C 4.726283 6.417830 1.301851 8.886853 5.984802 17 C 6.033284 8.042567 2.304954 7.760782 7.351777 18 C 5.232256 7.346783 1.379423 6.863854 6.534451 19 C 8.173052 10.307248 6.484830 1.159359 9.022101 20 C 5.595387 7.824861 2.463132 5.389184 6.814810 21 C 6.471156 8.728839 3.725670 4.831377 7.652894 22 C 7.183265 9.437073 4.870680 3.508392 8.254133 23 C 7.121508 9.322881 5.081255 2.595480 8.092668 24 C 6.330657 8.476915 4.247753 3.511521 7.298037 25 C 5.517711 7.689085 2.868502 4.834468 6.619209 26 C 4.024328 4.287814 4.429079 11.333592 4.617005 27 C 4.372348 4.324767 5.201056 11.518663 4.693254 28 C 5.442053 4.869210 6.552422 12.836519 5.519226 29 C 6.135244 5.351695 7.218088 13.914530 6.206388 30 C 5.893317 5.317944 6.687382 13.771107 6.148687 31 C 4.906077 4.807179 5.354903 12.545017 5.404200 32 H 2.098212 2.150213 6.342854 9.563857 1.080492 33 H 3.232652 2.146599 6.114372 12.199413 3.145692 34 H 3.202214 4.927507 1.966914 8.146711 4.305324 35 H 5.104494 6.116480 3.317562 10.935888 6.145193 36 H 6.901372 8.940209 3.346979 7.715151 8.209250 37 H 6.826948 9.047445 4.063650 5.635264 8.037874 38 H 7.997649 10.237833 5.828308 3.487426 9.038748 39 H 6.603273 8.626079 4.888790 3.493180 7.444579 40 H 5.139278 7.188662 2.523420 5.649305 6.209829 41 H 4.155127 4.372964 4.953630 10.722241 4.479276 42 H 7.073258 6.061235 8.293263 14.918914 7.018043 43 H 6.690710 6.008199 7.443063 14.676071 6.926324 44 H 3.255786 3.979181 4.044527 10.890259 4.123808 45 H 2.502216 4.191024 2.731041 9.126841 3.740126 46 H 5.628916 6.876449 3.004071 9.653265 6.615528 47 H 6.645625 7.868858 3.484512 10.566732 7.719438 48 H 6.080884 6.860946 4.186634 11.334659 6.941911 11 12 13 14 15 11 C 0.000000 12 C 2.525466 0.000000 13 C 3.335057 1.553697 0.000000 14 C 4.762295 2.551283 1.564317 0.000000 15 C 5.832534 3.921635 2.558870 1.535386 0.000000 16 C 5.436218 2.965925 2.521941 1.506184 2.487806 17 C 7.210438 4.769476 4.811994 3.916854 4.687013 18 C 6.648998 4.352008 4.261474 3.669977 4.361567 19 C 10.300999 8.900519 8.904996 8.914989 9.277692 20 C 7.345677 5.317505 5.269148 4.933196 5.495970 21 C 8.312643 6.334443 6.497525 6.138743 6.788613 22 C 9.181163 7.409045 7.561978 7.335795 7.902941 23 C 9.185150 7.608949 7.601099 7.532377 7.942891 24 C 8.317180 6.786381 6.583890 6.592425 6.877403 25 C 7.354788 5.599104 5.334683 5.232526 5.566740 26 C 3.216476 2.511378 1.526212 2.538026 3.006600 27 C 3.576546 3.563392 2.531940 3.630155 3.686233 28 C 4.216926 4.698316 3.806012 4.781102 4.692889 29 C 4.543120 5.059320 4.349486 5.134531 5.135784 30 C 4.259477 4.380689 3.848670 4.428373 4.669317 31 C 3.604041 3.107278 2.563096 3.124888 3.632398 32 H 3.128627 4.454070 5.201089 6.624728 7.603759 33 H 1.080631 2.860850 3.519102 4.817741 5.829472 34 H 4.300715 2.633965 1.925158 2.514942 3.107305 35 H 4.893980 2.756406 2.167182 1.092588 2.155758 36 H 8.136113 5.727737 5.871000 4.953765 5.687201 37 H 8.550320 6.477448 6.781745 6.302594 7.069217 38 H 10.008949 8.260463 8.517867 8.265956 8.884882 39 H 8.570426 7.253225 6.931555 7.069095 7.214404 40 H 6.821143 5.133816 4.631684 4.609496 4.785505 41 H 3.857954 3.799336 2.721953 3.871915 3.835846 42 H 5.366782 6.103509 5.432283 6.186885 6.105111 43 H 4.927945 5.063782 4.697634 5.102178 5.382934 44 H 2.751272 1.090914 2.188851 2.817125 4.234472 45 H 3.312665 1.090597 2.180959 2.755737 4.191776 46 H 5.994952 4.213030 2.775177 2.167288 1.091778 47 H 6.796051 4.718854 3.511427 2.173521 1.092624 48 H 5.799547 4.243882 2.822660 2.173364 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736837 6.615155 5.704508 0.000000 20 C 3.596086 2.537548 1.474781 4.229831 0.000000 21 C 4.716970 3.036169 2.503732 3.720633 1.399604 22 C 5.972827 4.412463 3.775678 2.454068 2.420639 23 C 6.317485 5.203871 4.268400 1.436122 2.793711 24 C 5.537283 4.937733 3.764168 2.455453 2.420119 25 C 4.154425 3.755279 2.486270 3.722426 1.399143 26 C 3.866662 6.242881 5.754603 10.281866 6.760417 27 C 4.885348 7.247008 6.567735 10.532065 7.383025 28 C 6.141399 8.539971 7.921670 11.870593 8.764996 29 C 6.585689 8.989278 8.557550 12.909118 9.551798 30 C 5.872029 8.206540 7.956210 12.714860 9.086078 31 C 4.524479 6.840036 6.597469 11.467948 7.751205 32 H 6.774313 7.957647 7.052830 8.817581 7.121520 33 H 5.701595 7.617231 7.188088 11.214052 8.035720 34 H 2.487006 4.230329 3.210602 7.090550 3.800858 35 H 2.119613 4.263434 4.327907 9.794802 5.699086 36 H 3.490986 1.079658 2.207289 6.609332 2.937708 37 H 4.822167 2.755158 2.728330 4.586162 2.159835 38 H 6.860842 5.079876 4.649978 2.672730 3.404138 39 H 6.179310 5.874434 4.633322 2.675167 3.403464 40 H 3.774511 4.019705 2.683995 4.596744 2.149220 41 H 4.908752 7.154319 6.300311 9.778741 6.928999 42 H 7.651467 10.057405 9.635872 13.929308 10.624331 43 H 6.513387 8.760460 8.651368 13.601877 9.856067 44 H 3.364972 5.100242 4.956965 9.801645 6.065830 45 H 2.568506 3.917410 3.500294 8.041078 4.420117 46 H 2.772280 4.813613 4.207744 8.592676 5.106721 47 H 2.698926 4.504265 4.415918 9.460134 5.607696 48 H 3.440135 5.718222 5.414477 10.252847 6.540395 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408034 1.399150 0.000000 24 C 2.786652 2.423848 1.398579 0.000000 25 C 2.412623 2.787744 2.408695 1.386189 0.000000 26 C 8.013312 9.053757 9.017333 7.926519 6.721284 27 C 8.694405 9.601393 9.366868 8.164283 7.084925 28 C 10.077632 10.985378 10.729265 9.507154 8.451322 29 C 10.826207 11.833604 11.704998 10.538809 9.401699 30 C 10.295016 11.402291 11.435717 10.363448 9.137712 31 C 8.936926 10.068030 10.160319 9.137785 7.880366 32 H 7.866669 8.298098 8.033096 7.295463 6.809955 33 H 9.035043 9.989267 10.047139 9.157375 8.112792 34 H 5.114232 5.997696 5.838485 4.730227 3.554139 35 H 6.792625 8.061663 8.388927 7.537085 6.164094 36 H 2.942412 4.260660 5.270354 5.276487 4.277092 37 H 1.084685 2.134239 3.386444 3.871060 3.400015 38 H 2.148073 1.083981 2.155235 3.405047 3.871686 39 H 3.870661 3.405178 2.154724 1.084022 2.148199 40 H 3.393441 3.871320 3.392271 2.143893 1.083593 41 H 8.259300 9.051422 8.684831 7.429699 6.452010 42 H 11.904630 12.901113 12.745017 11.559466 10.443900 43 H 11.017364 12.176793 12.294122 11.268672 10.010324 44 H 7.000549 8.154953 8.480543 7.728918 6.503471 45 H 5.335864 6.428266 6.731648 6.032278 4.856084 46 H 6.466332 7.451926 7.321367 6.158980 4.928266 47 H 6.815240 7.969946 8.110050 7.133869 5.819001 48 H 7.846056 8.947743 8.940603 7.825843 6.543783 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406103 1.385612 0.000000 29 C 2.823775 2.428193 1.385287 0.000000 30 C 2.442391 2.786108 2.382124 1.390361 0.000000 31 C 1.394680 2.379182 2.721804 2.393467 1.384082 32 H 5.593533 5.534299 6.330426 7.105575 7.152827 33 H 3.019818 3.470013 3.845189 3.858373 3.447615 34 H 3.197825 3.606704 4.991610 5.875735 5.636245 35 H 2.754183 4.036335 4.995209 5.050249 4.094279 36 H 7.295963 8.321784 9.609453 10.027784 9.200206 37 H 8.305061 9.126346 10.494359 11.127875 10.472514 38 H 10.023798 10.615927 12.000454 12.818227 12.341246 39 H 8.158803 8.213173 9.504239 10.629196 10.594824 40 H 5.918580 6.168086 7.513212 8.512944 8.339924 41 H 2.144867 1.081634 2.146937 3.403003 3.867634 42 H 3.906732 3.403309 2.146101 1.083175 2.163145 43 H 3.409239 3.869079 3.379065 2.163222 1.083492 44 H 2.740180 3.975951 4.909016 4.966066 4.040692 45 H 3.460737 4.470270 5.690241 6.117325 5.424883 46 H 3.333193 3.681682 4.778933 5.486035 5.257785 47 H 4.013775 4.746862 5.674721 6.000380 5.437276 48 H 2.671091 3.207139 3.963398 4.282202 3.889797 31 32 33 34 35 31 C 0.000000 32 H 6.445893 0.000000 33 H 2.996514 4.159733 0.000000 34 H 4.437073 4.940131 4.869753 0.000000 35 H 2.818413 7.125870 4.747590 3.513624 0.000000 36 H 7.836488 8.765754 8.550604 5.269004 5.208828 37 H 9.093230 8.317933 9.210034 5.642250 6.802843 38 H 10.992882 9.038462 10.823408 7.017056 8.929189 39 H 9.444427 7.353103 9.433060 5.014651 8.076474 40 H 7.139821 6.469218 7.535019 2.781722 5.624278 41 H 3.366506 5.177322 4.032985 3.162792 4.519480 42 H 3.386870 7.870618 4.620522 6.928485 6.058364 43 H 2.134824 7.948869 3.989437 6.558157 4.566258 44 H 2.807690 5.157421 2.724647 3.622863 2.577281 45 H 4.108363 4.585938 3.808670 2.526594 3.065616 46 H 4.264058 7.361872 6.146355 2.675811 3.060779 47 H 4.441075 8.569676 6.762622 3.924950 2.517531 48 H 3.087252 7.837986 5.632274 3.766537 2.474356 36 37 38 39 40 36 H 0.000000 37 H 2.338931 0.000000 38 H 4.728236 2.460333 0.000000 39 H 6.286977 4.955020 4.298848 0.000000 40 H 4.741864 4.295194 4.955270 2.475048 0.000000 41 H 8.230028 8.803047 10.088230 7.376049 5.490733 42 H 11.091911 12.211027 13.890046 11.609609 9.535618 43 H 9.704470 11.110607 13.083651 11.552888 9.254509 44 H 5.990879 6.998227 8.950552 8.256144 6.085166 45 H 4.823620 5.433657 7.239462 6.610976 4.565608 46 H 5.825047 6.905047 8.480437 6.379200 4.037551 47 H 5.396775 7.009160 8.906377 7.543310 5.144474 48 H 6.716265 8.127407 9.939393 8.087581 5.699690 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457453 5.962416 4.521255 0.000000 45 H 4.539020 7.172130 6.078907 1.773608 0.000000 46 H 3.520146 6.447623 6.092902 4.761680 4.400302 47 H 4.914627 6.921812 6.018944 4.921179 4.846925 48 H 3.562760 5.185039 4.589801 4.430092 4.751009 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773418 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329286 0.0729443 0.0654507 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6027301254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3126.5602801210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n-Hexane, Eps= 1.881900 Eps(inf)= 1.890350 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.74D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-3213.chk" B after Tr= 0.000056 -0.000008 0.000018 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1366 733. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1366 733. Error on total polarization charges = 0.00507 SCF Done: E(RwB97XD) = -1794.98534203 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 0.000001844 -0.000000245 -0.000000603 2 9 0.000001701 0.000001181 -0.000000036 3 9 -0.000000469 0.000001007 0.000000440 4 8 -0.000000393 -0.000000636 -0.000000925 5 7 -0.000001317 -0.000002158 -0.000000758 6 7 -0.000001817 0.000000933 -0.000000664 7 7 0.000002113 0.000000003 -0.000000033 8 7 0.000000595 -0.000000459 0.000001835 9 7 0.000002473 -0.000003462 0.000001621 10 6 0.000000545 0.000000612 0.000001050 11 6 0.000000749 0.000000687 0.000001827 12 6 -0.000000512 0.000001333 0.000002239 13 6 0.000000969 -0.000000900 0.000001313 14 6 0.000000027 0.000001020 0.000000067 15 6 -0.000001086 -0.000000824 0.000000495 16 6 -0.000002155 0.000001103 -0.000001300 17 6 0.000000109 0.000000040 0.000000376 18 6 -0.000000631 0.000000313 -0.000001158 19 6 -0.000002300 -0.000001596 -0.000004199 20 6 -0.000000635 -0.000001542 -0.000001589 21 6 -0.000001074 -0.000001772 0.000001221 22 6 -0.000001069 -0.000001102 -0.000000333 23 6 0.000000659 -0.000000588 -0.000001449 24 6 -0.000000896 -0.000000313 -0.000001513 25 6 0.000001979 -0.000001070 0.000000507 26 6 0.000003018 -0.000000095 0.000000287 27 6 0.000000234 0.000000272 0.000001063 28 6 0.000000242 0.000000731 -0.000000937 29 6 0.000001500 0.000001318 -0.000000878 30 6 -0.000000580 0.000001340 -0.000001136 31 6 -0.000005473 0.000001746 0.000003046 32 1 0.000001712 -0.000000801 0.000000688 33 1 0.000000233 0.000000190 0.000000994 34 1 0.000000071 0.000000419 -0.000000485 35 1 0.000000059 0.000000789 0.000000861 36 1 0.000000225 -0.000000833 0.000000337 37 1 -0.000000105 0.000000091 -0.000000538 38 1 -0.000000064 -0.000000785 -0.000000554 39 1 -0.000000508 -0.000000689 -0.000000899 40 1 -0.000000408 -0.000000577 -0.000000585 41 1 -0.000000563 0.000000412 -0.000000030 42 1 0.000000121 0.000001520 0.000000767 43 1 0.000000013 0.000001563 0.000000671 44 1 0.000001183 -0.000000423 0.000001081 45 1 -0.000000084 -0.000000128 -0.000000351 46 1 0.000000274 0.000000098 -0.000000346 47 1 -0.000000324 0.000000899 -0.000000296 48 1 -0.000000186 0.000001377 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005473 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004127 RMS 0.000000670 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 DE= 4.00D-10 DEPred=-1.09D-11 R=-3.67D+01 Trust test=-3.67D+01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00003 0.00132 0.00256 0.00400 0.00451 Eigenvalues --- 0.00573 0.00720 0.00830 0.00928 0.01073 Eigenvalues --- 0.01440 0.01597 0.01665 0.01693 0.01840 Eigenvalues --- 0.01853 0.01939 0.02045 0.02050 0.02104 Eigenvalues --- 0.02112 0.02224 0.02244 0.02282 0.02324 Eigenvalues --- 0.02353 0.02489 0.02625 0.02742 0.03044 Eigenvalues --- 0.03118 0.03276 0.03511 0.04078 0.04256 Eigenvalues --- 0.04724 0.04745 0.04874 0.05069 0.05248 Eigenvalues --- 0.05508 0.05571 0.05782 0.06100 0.06652 Eigenvalues --- 0.06816 0.07773 0.07903 0.08421 0.10492 Eigenvalues --- 0.10877 0.11889 0.13157 0.13402 0.13720 Eigenvalues --- 0.14024 0.14448 0.14635 0.14958 0.15063 Eigenvalues --- 0.15255 0.15388 0.15515 0.15783 0.16271 Eigenvalues --- 0.16552 0.17063 0.17518 0.17910 0.18593 Eigenvalues --- 0.18777 0.19341 0.20160 0.20432 0.21234 Eigenvalues --- 0.21414 0.21936 0.22343 0.22766 0.23244 Eigenvalues --- 0.23810 0.24424 0.24761 0.25274 0.26224 Eigenvalues --- 0.27257 0.27683 0.28277 0.28898 0.29568 Eigenvalues --- 0.29877 0.30610 0.30785 0.32008 0.32755 Eigenvalues --- 0.33089 0.33465 0.33734 0.34322 0.34443 Eigenvalues --- 0.34532 0.35136 0.35260 0.35418 0.35459 Eigenvalues --- 0.35623 0.35704 0.35966 0.36160 0.36453 Eigenvalues --- 0.37121 0.37352 0.37639 0.38918 0.39853 Eigenvalues --- 0.40431 0.40769 0.41297 0.41678 0.43207 Eigenvalues --- 0.43664 0.44050 0.45518 0.46083 0.46770 Eigenvalues --- 0.47183 0.48193 0.48806 0.49599 0.50433 Eigenvalues --- 0.50616 0.51327 0.51752 0.54436 0.56206 Eigenvalues --- 0.59617 0.63173 1.21662 Eigenvalue 1 is 3.49D-05 Eigenvector: D55 D54 D56 D61 D60 1 -0.22465 -0.22185 -0.21596 -0.21565 -0.21284 D62 D18 D19 D58 D17 1 -0.20695 -0.19892 -0.18960 -0.17777 -0.17685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 270 269 268 267 266 RFO step: Lambda=-2.11415058D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.02360 0.62536 0.01003 0.22295 0.11806 Iteration 1 RMS(Cart)= 0.00006451 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27946 0.00000 0.00000 -0.00001 -0.00001 3.27945 R2 3.24842 0.00000 0.00000 0.00000 0.00000 3.24842 R3 2.56285 0.00000 -0.00001 0.00000 -0.00001 2.56285 R4 2.53570 0.00000 0.00000 0.00000 -0.00001 2.53569 R5 2.64895 0.00000 0.00000 -0.00001 -0.00001 2.64894 R6 1.83715 0.00000 0.00000 -0.00001 -0.00001 1.83714 R7 2.55464 0.00000 0.00000 -0.00001 -0.00001 2.55463 R8 2.54388 0.00000 0.00000 0.00000 0.00000 2.54388 R9 2.73069 0.00000 0.00000 -0.00001 -0.00001 2.73068 R10 2.49387 0.00000 0.00000 0.00000 0.00000 2.49388 R11 2.56899 0.00000 0.00000 0.00000 0.00000 2.56899 R12 2.49257 0.00000 0.00000 -0.00001 -0.00001 2.49256 R13 2.46014 0.00000 0.00000 -0.00001 0.00000 2.46014 R14 2.60673 0.00000 0.00000 0.00000 0.00000 2.60673 R15 2.19087 0.00000 0.00000 0.00000 0.00000 2.19087 R16 2.04183 0.00000 0.00000 0.00001 0.00001 2.04185 R17 2.04210 0.00000 0.00000 0.00000 0.00000 2.04209 R18 2.93606 0.00000 0.00001 0.00000 0.00001 2.93607 R19 2.06153 0.00000 0.00000 0.00000 0.00000 2.06153 R20 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R21 2.95613 0.00000 0.00000 0.00000 0.00000 2.95613 R22 2.88412 0.00000 0.00000 0.00001 0.00002 2.88414 R23 2.90146 0.00000 0.00000 -0.00001 0.00000 2.90145 R24 2.84628 0.00000 0.00000 -0.00001 -0.00001 2.84627 R25 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R26 2.06316 0.00000 0.00000 0.00000 0.00000 2.06316 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06417 0.00000 0.00000 -0.00001 0.00000 2.06417 R29 2.58122 0.00000 0.00000 0.00001 0.00001 2.58122 R30 2.04026 0.00000 0.00000 0.00000 0.00000 2.04026 R31 2.78693 0.00000 0.00000 0.00000 0.00000 2.78693 R32 2.71388 0.00000 0.00000 0.00001 0.00001 2.71389 R33 2.64487 0.00000 0.00000 0.00000 0.00000 2.64487 R34 2.64400 0.00000 0.00000 0.00000 0.00000 2.64400 R35 2.61833 0.00000 0.00000 0.00000 0.00000 2.61833 R36 2.04976 0.00000 0.00000 0.00000 0.00000 2.04976 R37 2.64401 0.00000 0.00000 0.00000 0.00001 2.64402 R38 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 R39 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R40 2.61952 0.00000 0.00000 0.00001 0.00000 2.61952 R41 2.04850 0.00000 0.00000 0.00000 0.00000 2.04851 R42 2.04769 0.00000 0.00000 0.00001 0.00001 2.04770 R43 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R44 2.63556 0.00000 0.00001 -0.00001 0.00000 2.63556 R45 2.61843 0.00000 0.00000 0.00000 0.00000 2.61843 R46 2.04399 0.00000 0.00000 0.00000 0.00000 2.04399 R47 2.61781 0.00000 0.00000 0.00001 0.00001 2.61783 R48 2.62740 0.00000 0.00000 0.00000 0.00001 2.62741 R49 2.04690 0.00000 0.00000 0.00000 0.00000 2.04691 R50 2.61554 0.00000 0.00001 0.00001 0.00001 2.61555 R51 2.04750 0.00000 0.00000 0.00000 0.00000 2.04750 A1 1.56224 0.00000 0.00000 0.00000 0.00000 1.56225 A2 1.86723 0.00000 0.00000 0.00000 0.00000 1.86723 A3 1.91282 0.00000 0.00000 0.00000 -0.00001 1.91281 A4 2.10682 0.00000 -0.00001 0.00001 0.00000 2.10682 A5 2.26123 0.00000 0.00001 0.00000 0.00001 2.26124 A6 1.78636 0.00000 0.00000 0.00001 0.00001 1.78637 A7 1.78503 0.00000 0.00000 0.00000 0.00000 1.78504 A8 1.95885 0.00000 0.00000 0.00000 0.00000 1.95885 A9 2.01128 0.00000 0.00000 -0.00001 -0.00001 2.01127 A10 2.12194 0.00000 0.00000 0.00001 0.00001 2.12195 A11 2.14994 0.00000 0.00000 0.00000 0.00001 2.14994 A12 1.92925 0.00000 0.00000 0.00000 0.00001 1.92926 A13 2.14405 0.00000 0.00000 0.00000 0.00000 2.14405 A14 2.20988 0.00000 0.00000 -0.00001 0.00000 2.20987 A15 1.95484 0.00000 0.00000 0.00000 0.00000 1.95484 A16 1.90602 0.00000 0.00000 0.00000 0.00001 1.90603 A17 1.85571 0.00000 0.00000 0.00000 0.00000 1.85571 A18 1.92853 0.00000 0.00000 0.00000 0.00000 1.92853 A19 1.91802 0.00000 0.00000 0.00000 0.00000 1.91802 A20 1.89863 0.00000 0.00000 0.00000 0.00000 1.89863 A21 1.91665 0.00000 0.00001 -0.00001 0.00000 1.91665 A22 1.92922 0.00000 0.00000 -0.00001 -0.00001 1.92921 A23 1.86681 0.00000 0.00000 0.00001 0.00001 1.86682 A24 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A25 1.90681 0.00000 0.00000 0.00001 0.00000 1.90681 A26 1.92701 0.00000 0.00000 0.00000 0.00000 1.92701 A27 1.94219 0.00000 0.00000 -0.00001 0.00000 1.94219 A28 1.92728 0.00000 0.00000 0.00000 0.00000 1.92728 A29 1.88481 0.00000 0.00000 0.00000 0.00000 1.88481 A30 1.91556 0.00000 0.00000 -0.00001 -0.00002 1.91554 A31 1.90361 0.00000 0.00000 0.00001 0.00001 1.90363 A32 1.88923 0.00000 -0.00001 0.00002 0.00001 1.88924 A33 1.92021 0.00000 0.00000 0.00000 0.00000 1.92020 A34 1.92793 0.00000 0.00000 0.00000 0.00000 1.92793 A35 1.92804 0.00000 0.00000 0.00000 0.00000 1.92804 A36 1.89995 0.00000 0.00000 0.00000 0.00000 1.89996 A37 1.89504 0.00000 0.00000 0.00000 0.00000 1.89504 A38 1.89194 0.00000 0.00000 0.00000 0.00001 1.89195 A39 1.98440 0.00000 0.00000 0.00001 0.00000 1.98440 A40 2.14171 0.00000 0.00000 0.00001 0.00001 2.14172 A41 2.15701 0.00000 0.00000 -0.00002 -0.00001 2.15700 A42 1.92615 0.00000 0.00000 -0.00001 -0.00001 1.92614 A43 2.11200 0.00000 0.00001 -0.00001 0.00000 2.11200 A44 2.24476 0.00000 0.00000 0.00002 0.00001 2.24478 A45 1.99303 0.00000 0.00000 0.00000 0.00001 1.99304 A46 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A47 2.20845 0.00000 -0.00001 0.00000 -0.00001 2.20844 A48 2.11428 0.00000 0.00000 0.00000 0.00000 2.11429 A49 2.09035 0.00000 0.00000 0.00001 0.00000 2.09036 A50 2.07855 0.00000 0.00000 -0.00001 -0.00001 2.07854 A51 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A52 2.09871 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07748 0.00000 0.00001 0.00000 0.00000 2.07748 A54 2.08923 0.00000 0.00000 0.00001 0.00001 2.08923 A55 2.10113 0.00000 0.00000 0.00000 0.00000 2.10113 A56 2.09278 0.00000 0.00000 -0.00001 -0.00001 2.09277 A57 2.09239 0.00000 0.00001 0.00000 0.00000 2.09240 A58 2.09504 0.00000 0.00000 0.00001 0.00001 2.09505 A59 2.09574 0.00000 0.00000 -0.00001 -0.00001 2.09573 A60 2.09010 0.00000 0.00000 0.00001 0.00001 2.09011 A61 2.09273 0.00000 0.00000 -0.00001 -0.00001 2.09272 A62 2.10035 0.00000 0.00000 0.00000 0.00000 2.10035 A63 2.10586 0.00000 0.00000 0.00000 0.00000 2.10586 A64 2.08349 0.00000 0.00000 0.00000 -0.00001 2.08348 A65 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 A66 2.09788 0.00000 0.00000 0.00000 0.00000 2.09787 A67 2.14016 0.00000 0.00000 0.00000 0.00000 2.14015 A68 2.04461 0.00000 0.00000 0.00000 0.00001 2.04462 A69 2.09342 0.00000 0.00000 0.00000 0.00000 2.09343 A70 2.08731 0.00000 0.00000 0.00000 0.00000 2.08730 A71 2.10241 0.00000 0.00000 0.00000 0.00000 2.10241 A72 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A73 2.07571 0.00000 0.00000 -0.00001 0.00000 2.07571 A74 2.13634 0.00000 0.00000 0.00000 0.00000 2.13633 A75 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 A76 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A77 2.12021 0.00000 0.00000 0.00001 0.00001 2.12021 A78 2.08110 0.00000 0.00000 0.00000 0.00000 2.08111 A79 2.11989 0.00000 0.00000 0.00000 0.00000 2.11989 A80 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 A81 2.08491 0.00000 0.00000 0.00001 0.00001 2.08492 A82 2.05092 0.00000 0.00000 -0.00001 0.00000 2.05092 A83 2.14730 0.00000 -0.00001 0.00000 -0.00001 2.14729 A84 3.14011 0.00000 0.00000 -0.00001 -0.00001 3.14010 A85 3.14382 0.00000 0.00000 0.00002 0.00002 3.14383 D1 -0.00064 0.00000 0.00000 0.00002 0.00001 -0.00062 D2 3.12913 0.00000 -0.00001 0.00000 -0.00001 3.12912 D3 0.00840 0.00000 0.00000 -0.00002 -0.00002 0.00838 D4 -3.11025 0.00000 0.00002 0.00002 0.00004 -3.11021 D5 1.21052 0.00000 -0.00004 0.00003 -0.00001 1.21052 D6 -0.90689 0.00000 -0.00004 0.00004 0.00000 -0.90689 D7 -3.00542 0.00000 -0.00004 0.00004 0.00000 -3.00542 D8 0.00668 0.00000 -0.00001 0.00001 0.00000 0.00668 D9 3.08189 0.00000 0.00001 -0.00001 0.00000 3.08189 D10 -0.00845 0.00000 0.00001 0.00001 0.00002 -0.00843 D11 3.13698 0.00000 0.00001 0.00001 0.00002 3.13699 D12 -3.07601 0.00000 -0.00001 0.00003 0.00002 -3.07599 D13 0.06942 0.00000 -0.00001 0.00003 0.00002 0.06944 D14 -1.60695 0.00000 -0.00003 -0.00004 -0.00007 -1.60701 D15 2.53416 0.00000 -0.00003 -0.00004 -0.00007 2.53409 D16 0.48837 0.00000 -0.00003 -0.00004 -0.00007 0.48830 D17 1.45350 0.00000 0.00000 -0.00006 -0.00007 1.45344 D18 -0.68857 0.00000 -0.00001 -0.00007 -0.00007 -0.68864 D19 -2.73436 0.00000 0.00000 -0.00007 -0.00007 -2.73444 D20 -0.00301 0.00000 0.00001 -0.00002 -0.00002 -0.00303 D21 3.13175 0.00000 0.00002 -0.00001 0.00001 3.13175 D22 -0.00182 0.00000 0.00000 0.00003 0.00003 -0.00179 D23 -3.13646 0.00000 -0.00001 0.00001 0.00000 -3.13645 D24 0.00607 0.00000 -0.00001 -0.00002 -0.00003 0.00604 D25 -3.13954 0.00000 -0.00001 -0.00002 -0.00002 -3.13957 D26 -0.00733 0.00000 0.00001 -0.00001 0.00000 -0.00734 D27 -3.13698 0.00000 0.00002 0.00000 0.00002 -3.13696 D28 0.01422 0.00000 -0.00001 0.00000 -0.00001 0.01421 D29 -3.13893 0.00000 -0.00002 -0.00001 -0.00003 -3.13896 D30 0.92560 0.00000 0.00000 -0.00001 -0.00001 0.92559 D31 3.05053 0.00000 0.00000 -0.00003 -0.00003 3.05050 D32 -1.11677 0.00000 0.00000 -0.00002 -0.00002 -1.11679 D33 3.05485 0.00000 0.00000 0.00000 0.00000 3.05485 D34 -1.10341 0.00000 0.00001 -0.00002 -0.00002 -1.10343 D35 1.01248 0.00000 0.00000 -0.00001 -0.00001 1.01247 D36 -1.13295 0.00000 0.00000 0.00000 0.00000 -1.13296 D37 0.99198 0.00000 0.00000 -0.00002 -0.00002 0.99195 D38 3.10787 0.00000 0.00000 -0.00001 -0.00001 3.10785 D39 -1.02885 0.00000 0.00001 0.00004 0.00005 -1.02881 D40 1.10299 0.00000 0.00001 0.00001 0.00002 1.10301 D41 -3.11762 0.00000 0.00000 0.00003 0.00003 -3.11759 D42 3.13693 0.00000 0.00000 0.00006 0.00006 3.13699 D43 -1.01441 0.00000 0.00000 0.00003 0.00003 -1.01438 D44 1.04816 0.00000 -0.00001 0.00005 0.00004 1.04821 D45 1.03323 0.00000 0.00001 0.00004 0.00005 1.03328 D46 -3.11812 0.00000 0.00001 0.00002 0.00002 -3.11809 D47 -1.05554 0.00000 0.00000 0.00004 0.00004 -1.05551 D48 -0.03568 0.00000 0.00001 -0.00002 -0.00001 -0.03569 D49 -3.14106 0.00000 0.00001 0.00000 0.00000 -3.14105 D50 2.03796 0.00000 0.00002 -0.00002 -0.00001 2.03795 D51 -1.06742 0.00000 0.00001 0.00000 0.00001 -1.06741 D52 -2.13562 0.00000 0.00001 -0.00001 0.00000 -2.13562 D53 1.04219 0.00000 0.00001 0.00001 0.00001 1.04220 D54 1.00218 0.00000 0.00001 -0.00007 -0.00006 1.00212 D55 3.10023 0.00000 0.00001 -0.00007 -0.00006 3.10017 D56 -1.08983 0.00000 0.00001 -0.00007 -0.00006 -1.08989 D57 -1.13643 0.00000 0.00000 -0.00005 -0.00005 -1.13648 D58 0.96162 0.00000 0.00001 -0.00005 -0.00005 0.96157 D59 3.05474 0.00000 0.00001 -0.00005 -0.00004 3.05470 D60 3.07974 0.00000 0.00001 -0.00007 -0.00006 3.07968 D61 -1.10539 0.00000 0.00001 -0.00007 -0.00006 -1.10545 D62 0.98773 0.00000 0.00001 -0.00007 -0.00005 0.98768 D63 2.36330 0.00000 0.00004 -0.00006 -0.00002 2.36328 D64 -0.79129 0.00000 0.00003 -0.00007 -0.00004 -0.79133 D65 -1.77246 0.00000 0.00005 -0.00008 -0.00003 -1.77249 D66 1.35613 0.00000 0.00003 -0.00009 -0.00005 1.35608 D67 0.30343 0.00000 0.00004 -0.00006 -0.00002 0.30341 D68 -2.85116 0.00000 0.00003 -0.00007 -0.00004 -2.85120 D69 -0.01440 0.00000 0.00001 0.00001 0.00002 -0.01438 D70 3.13974 0.00000 0.00002 0.00002 0.00004 3.13978 D71 3.10202 0.00000 -0.00001 -0.00003 -0.00004 3.10198 D72 -0.02702 0.00000 0.00000 -0.00002 -0.00002 -0.02704 D73 2.82942 0.00000 0.00000 0.00006 0.00005 2.82948 D74 -0.31145 0.00000 -0.00001 0.00009 0.00008 -0.31137 D75 -0.32529 0.00000 -0.00002 0.00005 0.00003 -0.32526 D76 2.81702 0.00000 -0.00002 0.00008 0.00006 2.81708 D77 3.12946 0.00000 -0.00002 0.00001 0.00000 3.12945 D78 -0.03275 0.00000 -0.00003 -0.00001 -0.00003 -0.03279 D79 -0.01284 0.00000 -0.00002 -0.00002 -0.00003 -0.01288 D80 3.10813 0.00000 -0.00003 -0.00004 -0.00006 3.10807 D81 -3.13305 0.00000 0.00002 -0.00001 0.00001 -3.13304 D82 0.00337 0.00000 0.00000 0.00000 0.00000 0.00337 D83 0.00924 0.00000 0.00002 0.00002 0.00004 0.00928 D84 -3.13752 0.00000 0.00000 0.00003 0.00003 -3.13749 D85 0.00728 0.00000 0.00000 -0.00001 -0.00001 0.00727 D86 3.13869 0.00000 0.00000 -0.00001 -0.00001 3.13868 D87 -3.11394 0.00000 0.00001 0.00001 0.00002 -3.11393 D88 0.01747 0.00000 0.00001 0.00001 0.00002 0.01749 D89 3.14007 0.00000 0.00003 0.00001 0.00004 3.14011 D90 0.00200 0.00000 0.00002 0.00004 0.00005 0.00205 D91 0.00861 0.00000 0.00003 0.00001 0.00004 0.00865 D92 -3.12947 0.00000 0.00002 0.00004 0.00005 -3.12941 D93 3.13958 0.00000 -0.00003 -0.00001 -0.00004 3.13954 D94 0.00022 0.00000 -0.00002 -0.00001 -0.00003 0.00019 D95 -0.00554 0.00000 -0.00001 -0.00003 -0.00005 -0.00559 D96 3.13829 0.00000 -0.00001 -0.00003 -0.00004 3.13825 D97 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D98 -3.13654 0.00000 0.00001 0.00000 0.00001 -3.13653 D99 3.13920 0.00000 -0.00001 0.00000 -0.00001 3.13919 D100 0.00280 0.00000 0.00001 0.00000 0.00000 0.00281 D101 -3.10663 0.00000 0.00000 0.00000 0.00000 -3.10663 D102 0.02493 0.00000 0.00000 -0.00001 -0.00001 0.02491 D103 0.00068 0.00000 0.00001 -0.00002 -0.00001 0.00067 D104 3.13224 0.00000 0.00001 -0.00003 -0.00002 3.13221 D105 -0.02621 0.00000 0.00002 -0.00003 -0.00001 -0.02622 D106 3.10459 0.00000 0.00000 -0.00001 -0.00001 3.10458 D107 -3.13263 0.00000 0.00001 -0.00001 0.00000 -3.13263 D108 -0.00183 0.00000 0.00000 0.00001 0.00001 -0.00182 D109 3.14068 0.00000 0.00000 0.00000 0.00000 3.14068 D110 0.00094 0.00000 0.00000 0.00002 0.00002 0.00096 D111 0.00922 0.00000 -0.00001 0.00002 0.00001 0.00923 D112 -3.13053 0.00000 0.00000 0.00004 0.00004 -3.13049 D113 -3.14119 0.00000 0.00000 0.00000 -0.00001 -3.14120 D114 -0.00108 0.00000 -0.00001 -0.00003 -0.00003 -0.00111 D115 -0.00145 0.00000 -0.00001 -0.00002 -0.00003 -0.00148 D116 3.13866 0.00000 -0.00001 -0.00004 -0.00005 3.13861 D117 0.00033 0.00000 0.00001 0.00001 0.00002 0.00035 D118 3.14133 0.00000 0.00000 -0.00001 -0.00002 3.14132 D119 -3.13977 0.00000 0.00001 0.00004 0.00005 -3.13972 D120 0.00123 0.00000 0.00000 0.00001 0.00001 0.00125 D121 3.13233 0.00000 -0.00002 0.00001 -0.00001 3.13232 D122 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D123 -0.00869 0.00000 -0.00001 0.00003 0.00003 -0.00866 D124 -3.13968 0.00000 0.00001 0.00002 0.00002 -3.13966 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-4.292145D-10 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) 1.7354 -DE/DX = 0.0 ! ! R2 R(1,17) 1.719 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3562 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3418 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4018 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9722 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3519 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3462 -DE/DX = 0.0 ! ! R9 R(5,12) 1.445 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3197 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.319 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3018 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3794 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0805 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5537 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0909 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0906 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5643 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5262 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5354 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5062 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0926 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0918 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0926 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3659 -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) 1.4361 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3996 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3991 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0847 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3992 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3986 -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) 1.3935 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3947 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3856 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0816 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3853 -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) 1.3841 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0835 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5101 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.9844 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.5959 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7118 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5596 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3513 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2751 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.2339 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2373 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5789 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1825 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.5384 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.8448 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.6165 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.0041 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2073 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3245 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.4969 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.8942 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7836 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8157 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.5356 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9608 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.8175 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2522 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4098 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2792 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.425 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.9914 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.7524 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.0699 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2453 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.0196 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.4623 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4685 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8596 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5779 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.4007 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.6978 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.7113 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.5871 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3596 -DE/DX = 0.0 ! ! A43 A(1,17,36) 121.0086 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6162 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.1925 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.2692 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5345 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1398 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7685 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.0916 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7119 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2469 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.0308 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7043 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3861 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9071 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.8856 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0375 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0766 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7546 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.904 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3413 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.6571 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3747 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9675 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.1993 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6218 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1481 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9445 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.5936 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4593 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6679 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.9293 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.4027 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.235 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2856 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4793 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2386 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4607 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3007 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.4574 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.5091 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.0308 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9143 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1285 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0357 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.2855 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4801 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2021 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 69.3574 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -51.9611 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -172.1978 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3825 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.5792 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4832 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.7365 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.2412 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 3.9786 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -92.0751 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 145.1928 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 27.9775 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 83.2758 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -39.4564 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -156.6716 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1735 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4363 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1027 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.7055 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3462 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.8839 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4203 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.7348 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.814 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8494 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.0324 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.7809 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.9872 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.0299 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.2216 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.0103 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.9137 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.8348 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.0668 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -58.9463 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.1978 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -178.6248 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 179.7364 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.1196 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.0578 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 59.2024 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.6536 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -60.4761 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -2.0449 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9691 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.7662 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.158 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.3621 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 59.7137 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.4171 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.6265 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4462 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.1155 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.094 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.0212 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4529 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.3376 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.5896 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.406 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -45.3401 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.5563 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.6977 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.3841 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -163.3619 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.824 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.8963 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7304 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.5494 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 162.1172 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -17.8402 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -18.6359 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 161.4067 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3044 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8785 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7379 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.0792 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5099 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1933 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5318 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.765 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4165 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8332 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4148 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 1.0019 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.915 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1174 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4955 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3021 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8824 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.011 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3203 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.8083 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0085 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.7099 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8624 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.1609 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -177.9966 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4274 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0386 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4626 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.5024 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.8794 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.4862 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.1044 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9479 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0549 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.5289 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3641 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9775 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0637 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0847 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8291 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0201 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9841 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.8926 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0714 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.4687 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0756 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.4961 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.988533 7.925156 6.666744 2 9 0 -2.032085 10.800159 2.837382 3 9 0 2.387652 9.510132 -0.021441 4 8 0 1.075892 8.398670 4.442620 5 7 0 1.120341 11.153783 5.092979 6 7 0 2.125817 10.890851 5.957506 7 7 0 2.739751 12.499651 4.489691 8 7 0 -0.505191 7.357772 6.483449 9 7 0 3.779408 4.284996 11.994632 10 6 0 3.068402 11.722469 5.555564 11 6 0 1.508219 12.107755 4.226006 12 6 0 -0.107256 10.392662 5.135223 13 6 0 -0.066070 9.168010 4.179971 14 6 0 -1.360520 8.308933 4.362924 15 6 0 -1.357710 7.090962 3.428071 16 6 0 -1.491142 7.853067 5.792510 17 6 0 -2.205389 7.240688 8.035361 18 6 0 -0.886415 7.012482 7.763390 19 6 0 2.993072 4.750153 11.280897 20 6 0 0.113054 6.438005 8.683182 21 6 0 -0.104045 6.415742 10.065666 22 6 0 0.834636 5.860892 10.920536 23 6 0 2.016633 5.324524 10.398223 24 6 0 2.249161 5.351265 9.019369 25 6 0 1.301609 5.904923 8.172535 26 6 0 0.048617 9.657472 2.738931 27 6 0 1.174558 9.344554 1.979881 28 6 0 1.292240 9.826367 0.686078 29 6 0 0.322392 10.622775 0.099434 30 6 0 -0.806453 10.941948 0.845719 31 6 0 -0.921967 10.458236 2.137370 32 1 0 4.026218 11.775092 6.052839 33 1 0 0.868655 12.478535 3.437816 34 1 0 0.945560 7.984781 5.312582 35 1 0 -2.220473 8.939521 4.125041 36 1 0 -2.753241 7.027914 8.941036 37 1 0 -1.004658 6.851735 10.484413 38 1 0 0.662292 5.848873 11.990661 39 1 0 3.167285 4.937674 8.618003 40 1 0 1.476114 5.923220 7.103242 41 1 0 1.956082 8.733250 2.410533 42 1 0 0.450924 10.982989 -0.913973 43 1 0 -1.596963 11.561128 0.438699 44 1 0 -0.943534 11.046104 4.882742 45 1 0 -0.223668 10.055639 6.165886 46 1 0 -0.469878 6.482174 3.610033 47 1 0 -2.246618 6.478283 3.596279 48 1 0 -1.352137 7.411043 2.383724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.883078 0.000000 3 F 8.726244 5.419512 0.000000 4 O 4.657306 4.243048 4.783712 0.000000 5 N 5.457437 3.892371 5.519507 2.831182 0.000000 6 N 5.954405 5.199188 6.141885 3.099708 1.351860 7 N 7.647144 5.328116 5.423237 4.425911 2.190390 8 N 2.553921 5.241683 7.437391 2.783573 4.357231 9 N 9.351053 12.652115 13.176686 9.014666 10.093745 10 C 7.234692 5.852703 6.038281 4.031920 2.081425 11 C 6.608488 4.021422 5.055872 3.740473 1.346163 12 C 4.090953 3.025077 5.796086 2.419823 1.445021 13 C 4.033549 2.886463 4.877464 1.401765 2.486855 14 C 2.846981 2.997413 5.891887 2.439367 3.844584 15 C 3.720815 3.815997 5.637309 2.943099 5.041742 16 C 1.735414 4.208414 7.182822 2.951195 4.266605 17 C 1.718989 6.302289 9.547694 5.001552 5.918649 18 C 2.540572 6.318593 8.806893 4.098742 5.320578 19 C 8.194550 11.538965 12.278712 7.984315 9.099666 20 C 3.987165 7.602853 9.506956 4.770077 6.011884 21 C 4.706514 8.671132 10.841289 6.078068 6.976802 22 C 6.080506 9.897061 11.638543 6.961460 7.877610 23 C 6.763055 10.175511 11.235051 6.767908 7.932794 24 C 6.292312 9.286359 9.952467 5.622265 7.096477 25 C 4.975346 7.971242 9.017664 4.492436 6.088272 26 C 5.258604 2.375867 3.621111 2.354237 2.988157 27 C 6.427496 3.624452 2.346125 2.639983 3.601059 28 C 7.596578 4.077685 1.341833 4.024517 4.605688 29 C 7.833833 3.615437 2.349018 4.937375 5.084701 30 C 6.909909 2.342862 3.606157 4.790531 4.668685 31 C 5.585913 1.356204 4.063612 3.680684 3.659294 32 H 8.025311 6.927676 6.686689 4.764184 3.122735 33 H 6.785067 3.404667 4.804708 4.206885 2.134919 34 H 4.161058 4.787415 5.732201 0.972175 3.181407 35 H 2.842378 2.270579 6.225249 3.355503 4.123215 36 H 2.456177 7.211413 10.626202 6.064403 6.843608 37 H 4.434252 8.667338 11.355519 6.574570 7.217396 38 H 6.781118 10.749763 12.675657 7.977810 8.713776 39 H 7.115234 9.737441 9.805876 5.812593 7.433424 40 H 4.912367 7.368144 8.028570 3.656082 5.614848 41 H 6.574007 4.512182 2.589265 2.239655 3.708499 42 H 8.868341 4.502380 2.591686 5.980165 6.046549 43 H 7.344747 2.553838 4.505049 5.759920 5.404812 44 H 4.135819 2.330006 6.124298 3.358675 2.077348 45 H 3.526229 3.860520 6.737921 2.721039 2.040444 46 H 4.215366 4.656444 5.524637 2.599147 5.152850 47 H 3.474426 4.393240 6.614867 3.929790 5.952884 48 H 4.613716 3.486294 4.917013 3.333135 5.240355 6 7 8 9 10 6 N 0.000000 7 N 2.262661 0.000000 8 N 4.436379 6.398722 0.000000 9 N 9.100471 11.175222 7.627115 0.000000 10 C 1.319702 1.359452 5.716827 9.863221 0.000000 11 C 2.204627 1.319009 5.631359 11.256350 2.085747 12 C 2.431246 3.600217 3.344641 9.973025 3.468411 13 C 3.306385 4.366737 2.962398 9.985012 4.271116 14 C 4.622071 5.864334 2.476474 10.042604 5.717514 15 C 5.742139 6.868052 3.183286 10.375423 6.750374 16 C 4.726283 6.417830 1.301851 8.886853 5.984802 17 C 6.033284 8.042567 2.304954 7.760782 7.351777 18 C 5.232256 7.346783 1.379423 6.863854 6.534451 19 C 8.173052 10.307248 6.484830 1.159359 9.022101 20 C 5.595387 7.824861 2.463132 5.389184 6.814810 21 C 6.471156 8.728839 3.725670 4.831377 7.652894 22 C 7.183265 9.437073 4.870680 3.508392 8.254133 23 C 7.121508 9.322881 5.081255 2.595480 8.092668 24 C 6.330657 8.476915 4.247753 3.511521 7.298037 25 C 5.517711 7.689085 2.868502 4.834468 6.619209 26 C 4.024328 4.287814 4.429079 11.333592 4.617005 27 C 4.372348 4.324767 5.201056 11.518663 4.693254 28 C 5.442053 4.869210 6.552422 12.836519 5.519226 29 C 6.135244 5.351695 7.218088 13.914530 6.206388 30 C 5.893317 5.317944 6.687382 13.771107 6.148687 31 C 4.906077 4.807179 5.354903 12.545017 5.404200 32 H 2.098212 2.150213 6.342854 9.563857 1.080492 33 H 3.232652 2.146599 6.114372 12.199413 3.145692 34 H 3.202214 4.927507 1.966914 8.146711 4.305324 35 H 5.104494 6.116480 3.317562 10.935888 6.145193 36 H 6.901372 8.940209 3.346979 7.715151 8.209250 37 H 6.826948 9.047445 4.063650 5.635264 8.037874 38 H 7.997649 10.237833 5.828308 3.487426 9.038748 39 H 6.603273 8.626079 4.888790 3.493180 7.444579 40 H 5.139278 7.188662 2.523420 5.649305 6.209829 41 H 4.155127 4.372964 4.953630 10.722241 4.479276 42 H 7.073258 6.061235 8.293263 14.918914 7.018043 43 H 6.690710 6.008199 7.443063 14.676071 6.926324 44 H 3.255786 3.979181 4.044527 10.890259 4.123808 45 H 2.502216 4.191024 2.731041 9.126841 3.740126 46 H 5.628916 6.876449 3.004071 9.653265 6.615528 47 H 6.645625 7.868858 3.484512 10.566732 7.719438 48 H 6.080884 6.860946 4.186634 11.334659 6.941911 11 12 13 14 15 11 C 0.000000 12 C 2.525466 0.000000 13 C 3.335057 1.553697 0.000000 14 C 4.762295 2.551283 1.564317 0.000000 15 C 5.832534 3.921635 2.558870 1.535386 0.000000 16 C 5.436218 2.965925 2.521941 1.506184 2.487806 17 C 7.210438 4.769476 4.811994 3.916854 4.687013 18 C 6.648998 4.352008 4.261474 3.669977 4.361567 19 C 10.300999 8.900519 8.904996 8.914989 9.277692 20 C 7.345677 5.317505 5.269148 4.933196 5.495970 21 C 8.312643 6.334443 6.497525 6.138743 6.788613 22 C 9.181163 7.409045 7.561978 7.335795 7.902941 23 C 9.185150 7.608949 7.601099 7.532377 7.942891 24 C 8.317180 6.786381 6.583890 6.592425 6.877403 25 C 7.354788 5.599104 5.334683 5.232526 5.566740 26 C 3.216476 2.511378 1.526212 2.538026 3.006600 27 C 3.576546 3.563392 2.531940 3.630155 3.686233 28 C 4.216926 4.698316 3.806012 4.781102 4.692889 29 C 4.543120 5.059320 4.349486 5.134531 5.135784 30 C 4.259477 4.380689 3.848670 4.428373 4.669317 31 C 3.604041 3.107278 2.563096 3.124888 3.632398 32 H 3.128627 4.454070 5.201089 6.624728 7.603759 33 H 1.080631 2.860850 3.519102 4.817741 5.829472 34 H 4.300715 2.633965 1.925158 2.514942 3.107305 35 H 4.893980 2.756406 2.167182 1.092588 2.155758 36 H 8.136113 5.727737 5.871000 4.953765 5.687201 37 H 8.550320 6.477448 6.781745 6.302594 7.069217 38 H 10.008949 8.260463 8.517867 8.265956 8.884882 39 H 8.570426 7.253225 6.931555 7.069095 7.214404 40 H 6.821143 5.133816 4.631684 4.609496 4.785505 41 H 3.857954 3.799336 2.721953 3.871915 3.835846 42 H 5.366782 6.103509 5.432283 6.186885 6.105111 43 H 4.927945 5.063782 4.697634 5.102178 5.382934 44 H 2.751272 1.090914 2.188851 2.817125 4.234472 45 H 3.312665 1.090597 2.180959 2.755737 4.191776 46 H 5.994952 4.213030 2.775177 2.167288 1.091778 47 H 6.796051 4.718854 3.511427 2.173521 1.092624 48 H 5.799547 4.243882 2.822660 2.173364 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.432188 0.000000 18 C 2.226353 1.365920 0.000000 19 C 7.736837 6.615155 5.704508 0.000000 20 C 3.596086 2.537548 1.474781 4.229831 0.000000 21 C 4.716970 3.036169 2.503732 3.720633 1.399604 22 C 5.972827 4.412463 3.775678 2.454068 2.420639 23 C 6.317485 5.203871 4.268400 1.436122 2.793711 24 C 5.537283 4.937733 3.764168 2.455453 2.420119 25 C 4.154425 3.755279 2.486270 3.722426 1.399143 26 C 3.866662 6.242881 5.754603 10.281866 6.760417 27 C 4.885348 7.247008 6.567735 10.532065 7.383025 28 C 6.141399 8.539971 7.921670 11.870593 8.764996 29 C 6.585689 8.989278 8.557550 12.909118 9.551798 30 C 5.872029 8.206540 7.956210 12.714860 9.086078 31 C 4.524479 6.840036 6.597469 11.467948 7.751205 32 H 6.774313 7.957647 7.052830 8.817581 7.121520 33 H 5.701595 7.617231 7.188088 11.214052 8.035720 34 H 2.487006 4.230329 3.210602 7.090550 3.800858 35 H 2.119613 4.263434 4.327907 9.794802 5.699086 36 H 3.490986 1.079658 2.207289 6.609332 2.937708 37 H 4.822167 2.755158 2.728330 4.586162 2.159835 38 H 6.860842 5.079876 4.649978 2.672730 3.404138 39 H 6.179310 5.874434 4.633322 2.675167 3.403464 40 H 3.774511 4.019705 2.683995 4.596744 2.149220 41 H 4.908752 7.154319 6.300311 9.778741 6.928999 42 H 7.651467 10.057405 9.635872 13.929308 10.624331 43 H 6.513387 8.760460 8.651368 13.601877 9.856067 44 H 3.364972 5.100242 4.956965 9.801645 6.065830 45 H 2.568506 3.917410 3.500294 8.041078 4.420117 46 H 2.772280 4.813613 4.207744 8.592676 5.106721 47 H 2.698926 4.504265 4.415918 9.460134 5.607696 48 H 3.440135 5.718222 5.414477 10.252847 6.540395 21 22 23 24 25 21 C 0.000000 22 C 1.385563 0.000000 23 C 2.408034 1.399150 0.000000 24 C 2.786652 2.423848 1.398579 0.000000 25 C 2.412623 2.787744 2.408695 1.386189 0.000000 26 C 8.013312 9.053757 9.017333 7.926519 6.721284 27 C 8.694405 9.601393 9.366868 8.164283 7.084925 28 C 10.077632 10.985378 10.729265 9.507154 8.451322 29 C 10.826207 11.833604 11.704998 10.538809 9.401699 30 C 10.295016 11.402291 11.435717 10.363448 9.137712 31 C 8.936926 10.068030 10.160319 9.137785 7.880366 32 H 7.866669 8.298098 8.033096 7.295463 6.809955 33 H 9.035043 9.989267 10.047139 9.157375 8.112792 34 H 5.114232 5.997696 5.838485 4.730227 3.554139 35 H 6.792625 8.061663 8.388927 7.537085 6.164094 36 H 2.942412 4.260660 5.270354 5.276487 4.277092 37 H 1.084685 2.134239 3.386444 3.871060 3.400015 38 H 2.148073 1.083981 2.155235 3.405047 3.871686 39 H 3.870661 3.405178 2.154724 1.084022 2.148199 40 H 3.393441 3.871320 3.392271 2.143893 1.083593 41 H 8.259300 9.051422 8.684831 7.429699 6.452010 42 H 11.904630 12.901113 12.745017 11.559466 10.443900 43 H 11.017364 12.176793 12.294122 11.268672 10.010324 44 H 7.000549 8.154953 8.480543 7.728918 6.503471 45 H 5.335864 6.428266 6.731648 6.032278 4.856084 46 H 6.466332 7.451926 7.321367 6.158980 4.928266 47 H 6.815240 7.969946 8.110050 7.133869 5.819001 48 H 7.846056 8.947743 8.940603 7.825843 6.543783 26 27 28 29 30 26 C 0.000000 27 C 1.393491 0.000000 28 C 2.406103 1.385612 0.000000 29 C 2.823775 2.428193 1.385287 0.000000 30 C 2.442391 2.786108 2.382124 1.390361 0.000000 31 C 1.394680 2.379182 2.721804 2.393467 1.384082 32 H 5.593533 5.534299 6.330426 7.105575 7.152827 33 H 3.019818 3.470013 3.845189 3.858373 3.447615 34 H 3.197825 3.606704 4.991610 5.875735 5.636245 35 H 2.754183 4.036335 4.995209 5.050249 4.094279 36 H 7.295963 8.321784 9.609453 10.027784 9.200206 37 H 8.305061 9.126346 10.494359 11.127875 10.472514 38 H 10.023798 10.615927 12.000454 12.818227 12.341246 39 H 8.158803 8.213173 9.504239 10.629196 10.594824 40 H 5.918580 6.168086 7.513212 8.512944 8.339924 41 H 2.144867 1.081634 2.146937 3.403003 3.867634 42 H 3.906732 3.403309 2.146101 1.083175 2.163145 43 H 3.409239 3.869079 3.379065 2.163222 1.083492 44 H 2.740180 3.975951 4.909016 4.966066 4.040692 45 H 3.460737 4.470270 5.690241 6.117325 5.424883 46 H 3.333193 3.681682 4.778933 5.486035 5.257785 47 H 4.013775 4.746862 5.674721 6.000380 5.437276 48 H 2.671091 3.207139 3.963398 4.282202 3.889797 31 32 33 34 35 31 C 0.000000 32 H 6.445893 0.000000 33 H 2.996514 4.159733 0.000000 34 H 4.437073 4.940131 4.869753 0.000000 35 H 2.818413 7.125870 4.747590 3.513624 0.000000 36 H 7.836488 8.765754 8.550604 5.269004 5.208828 37 H 9.093230 8.317933 9.210034 5.642250 6.802843 38 H 10.992882 9.038462 10.823408 7.017056 8.929189 39 H 9.444427 7.353103 9.433060 5.014651 8.076474 40 H 7.139821 6.469218 7.535019 2.781722 5.624278 41 H 3.366506 5.177322 4.032985 3.162792 4.519480 42 H 3.386870 7.870618 4.620522 6.928485 6.058364 43 H 2.134824 7.948869 3.989437 6.558157 4.566258 44 H 2.807690 5.157421 2.724647 3.622863 2.577281 45 H 4.108363 4.585938 3.808670 2.526594 3.065616 46 H 4.264058 7.361872 6.146355 2.675811 3.060779 47 H 4.441075 8.569676 6.762622 3.924950 2.517531 48 H 3.087252 7.837986 5.632274 3.766537 2.474356 36 37 38 39 40 36 H 0.000000 37 H 2.338931 0.000000 38 H 4.728236 2.460333 0.000000 39 H 6.286977 4.955020 4.298848 0.000000 40 H 4.741864 4.295194 4.955270 2.475048 0.000000 41 H 8.230028 8.803047 10.088230 7.376049 5.490733 42 H 11.091911 12.211027 13.890046 11.609609 9.535618 43 H 9.704470 11.110607 13.083651 11.552888 9.254509 44 H 5.990879 6.998227 8.950552 8.256144 6.085166 45 H 4.823620 5.433657 7.239462 6.610976 4.565608 46 H 5.825047 6.905047 8.480437 6.379200 4.037551 47 H 5.396775 7.009160 8.906377 7.543310 5.144474 48 H 6.716265 8.127407 9.939393 8.087581 5.699690 41 42 43 44 45 41 H 0.000000 42 H 4.287093 0.000000 43 H 4.950672 2.521468 0.000000 44 H 4.457453 5.962416 4.521255 0.000000 45 H 4.539020 7.172130 6.078907 1.773608 0.000000 46 H 3.520146 6.447623 6.092902 4.761680 4.400302 47 H 4.914627 6.921812 6.018944 4.921179 4.846925 48 H 3.562760 5.185039 4.589801 4.430092 4.751009 46 47 48 46 H 0.000000 47 H 1.776797 0.000000 48 H 1.773418 1.772125 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2329286 0.0729443 0.0654507 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.10355 -24.85832 -24.84138 -19.27705 -14.54194 Alpha occ. eigenvalues -- -14.48284 -14.47367 -14.46033 -14.44072 -10.40115 Alpha occ. eigenvalues -- -10.39561 -10.39542 -10.39123 -10.36564 -10.36380 Alpha occ. eigenvalues -- -10.35704 -10.35473 -10.35381 -10.34858 -10.34444 Alpha occ. eigenvalues -- -10.34046 -10.34007 -10.33631 -10.33551 -10.33415 Alpha occ. eigenvalues -- -10.32981 -10.32874 -10.32570 -10.32541 -10.31977 Alpha occ. eigenvalues -- -10.30311 -8.12328 -6.07237 -6.06865 -6.06560 Alpha occ. eigenvalues -- -1.34388 -1.33136 -1.18472 -1.14635 -1.09870 Alpha occ. eigenvalues -- -1.01575 -1.00646 -0.98903 -0.98762 -0.94741 Alpha occ. eigenvalues -- -0.93414 -0.92602 -0.90778 -0.88467 -0.87478 Alpha occ. eigenvalues -- -0.86267 -0.84447 -0.83917 -0.77711 -0.76430 Alpha occ. eigenvalues -- -0.75015 -0.73489 -0.73051 -0.71807 -0.70530 Alpha occ. eigenvalues -- -0.69459 -0.68818 -0.66201 -0.66034 -0.64278 Alpha occ. eigenvalues -- -0.63321 -0.63169 -0.62042 -0.61136 -0.59685 Alpha occ. eigenvalues -- -0.58534 -0.57856 -0.57434 -0.56628 -0.55892 Alpha occ. eigenvalues -- -0.55525 -0.55487 -0.54285 -0.53660 -0.53540 Alpha occ. eigenvalues -- -0.53052 -0.52789 -0.52228 -0.51764 -0.51586 Alpha occ. eigenvalues -- -0.50312 -0.50081 -0.49739 -0.48924 -0.47562 Alpha occ. eigenvalues -- -0.47438 -0.46972 -0.46700 -0.46031 -0.45581 Alpha occ. eigenvalues -- -0.45004 -0.44990 -0.44179 -0.43487 -0.43023 Alpha occ. eigenvalues -- -0.41992 -0.41294 -0.39017 -0.38680 -0.37389 Alpha occ. eigenvalues -- -0.37114 -0.36708 -0.36005 -0.35534 -0.34728 Alpha occ. eigenvalues -- -0.33740 -0.32417 -0.31315 Alpha virt. eigenvalues -- -0.00612 0.02668 0.04087 0.04626 0.06182 Alpha virt. eigenvalues -- 0.07222 0.08439 0.10188 0.10918 0.13463 Alpha virt. eigenvalues -- 0.14586 0.15581 0.16827 0.17402 0.17642 Alpha virt. eigenvalues -- 0.18626 0.19594 0.20189 0.20483 0.21125 Alpha virt. eigenvalues -- 0.21989 0.22287 0.22858 0.23142 0.23939 Alpha virt. eigenvalues -- 0.24172 0.24447 0.24951 0.25262 0.25468 Alpha virt. eigenvalues -- 0.25661 0.26433 0.26761 0.27549 0.28454 Alpha virt. eigenvalues -- 0.29499 0.30004 0.30329 0.31020 0.31744 Alpha virt. eigenvalues -- 0.32566 0.33110 0.33564 0.34165 0.35369 Alpha virt. eigenvalues -- 0.35822 0.36882 0.37466 0.38423 0.39308 Alpha virt. eigenvalues -- 0.39785 0.40530 0.41220 0.42059 0.43463 Alpha virt. eigenvalues -- 0.43970 0.45732 0.46279 0.47433 0.47957 Alpha virt. eigenvalues -- 0.50694 0.51242 0.51738 0.54219 0.54907 Alpha virt. eigenvalues -- 0.56276 0.56803 0.57314 0.57989 0.58693 Alpha virt. eigenvalues -- 0.59354 0.60175 0.60495 0.60675 0.61487 Alpha virt. eigenvalues -- 0.61523 0.62305 0.62604 0.63322 0.63768 Alpha virt. eigenvalues -- 0.64100 0.64714 0.65248 0.65451 0.65878 Alpha virt. eigenvalues -- 0.65939 0.66438 0.66796 0.67369 0.67603 Alpha virt. eigenvalues -- 0.67710 0.68296 0.68696 0.69503 0.70010 Alpha virt. eigenvalues -- 0.71168 0.71323 0.72687 0.72961 0.73393 Alpha virt. eigenvalues -- 0.74071 0.74205 0.74780 0.75818 0.76353 Alpha virt. eigenvalues -- 0.77630 0.78214 0.78564 0.79503 0.80480 Alpha virt. eigenvalues -- 0.80739 0.81215 0.81902 0.82695 0.84241 Alpha virt. eigenvalues -- 0.84538 0.85295 0.86042 0.86151 0.86611 Alpha virt. eigenvalues -- 0.87020 0.87247 0.87901 0.88547 0.89420 Alpha virt. eigenvalues -- 0.89647 0.89873 0.90286 0.90794 0.91582 Alpha virt. eigenvalues -- 0.91801 0.92279 0.92653 0.92886 0.93817 Alpha virt. eigenvalues -- 0.94460 0.95019 0.95766 0.96022 0.96134 Alpha virt. eigenvalues -- 0.96662 0.97200 0.97835 0.98692 0.99549 Alpha virt. eigenvalues -- 1.00019 1.00127 1.01338 1.01903 1.02109 Alpha virt. eigenvalues -- 1.03461 1.03855 1.04153 1.05579 1.06524 Alpha virt. eigenvalues -- 1.07658 1.08351 1.09225 1.09649 1.09891 Alpha virt. eigenvalues -- 1.11757 1.13328 1.14437 1.16218 1.17709 Alpha virt. eigenvalues -- 1.18169 1.18630 1.19060 1.19684 1.21011 Alpha virt. eigenvalues -- 1.21389 1.23110 1.24225 1.25302 1.25769 Alpha virt. eigenvalues -- 1.26518 1.27618 1.28296 1.28553 1.29807 Alpha virt. eigenvalues -- 1.30558 1.31387 1.32544 1.34275 1.34810 Alpha virt. eigenvalues -- 1.35922 1.36860 1.37340 1.38573 1.39072 Alpha virt. eigenvalues -- 1.40984 1.41445 1.42370 1.43378 1.43921 Alpha virt. eigenvalues -- 1.44286 1.44827 1.45462 1.45619 1.45687 Alpha virt. eigenvalues -- 1.46204 1.47136 1.48378 1.48838 1.50525 Alpha virt. eigenvalues -- 1.51221 1.51304 1.52182 1.53378 1.54659 Alpha virt. eigenvalues -- 1.55039 1.56406 1.57325 1.58444 1.58859 Alpha virt. eigenvalues -- 1.59272 1.60383 1.60455 1.61958 1.62647 Alpha virt. eigenvalues -- 1.63706 1.64706 1.67749 1.68101 1.70681 Alpha virt. eigenvalues -- 1.71353 1.74026 1.74904 1.76155 1.77340 Alpha virt. eigenvalues -- 1.78186 1.81572 1.83274 1.83458 1.83941 Alpha virt. eigenvalues -- 1.84706 1.85320 1.85951 1.87098 1.87977 Alpha virt. eigenvalues -- 1.88034 1.88666 1.89900 1.90359 1.91088 Alpha virt. eigenvalues -- 1.91413 1.92383 1.93186 1.94067 1.94864 Alpha virt. eigenvalues -- 1.95028 1.96291 1.96957 1.97910 1.98728 Alpha virt. eigenvalues -- 1.99562 2.00220 2.01041 2.01600 2.01715 Alpha virt. eigenvalues -- 2.02324 2.02385 2.03235 2.03818 2.04389 Alpha virt. eigenvalues -- 2.04777 2.05180 2.05643 2.06133 2.06898 Alpha virt. eigenvalues -- 2.08428 2.09319 2.10088 2.11398 2.12956 Alpha virt. eigenvalues -- 2.13455 2.14302 2.14738 2.15402 2.16161 Alpha virt. eigenvalues -- 2.17362 2.17966 2.18367 2.19186 2.19228 Alpha virt. eigenvalues -- 2.20094 2.21615 2.22925 2.23404 2.24755 Alpha virt. eigenvalues -- 2.25089 2.26492 2.28893 2.30608 2.30835 Alpha virt. eigenvalues -- 2.31196 2.32167 2.33275 2.34576 2.34952 Alpha virt. eigenvalues -- 2.35649 2.36476 2.36752 2.37470 2.38450 Alpha virt. eigenvalues -- 2.38709 2.40343 2.40596 2.40907 2.41555 Alpha virt. eigenvalues -- 2.43368 2.43514 2.44122 2.44818 2.45270 Alpha virt. eigenvalues -- 2.47343 2.47763 2.48400 2.48701 2.49530 Alpha virt. eigenvalues -- 2.49752 2.51645 2.52569 2.52766 2.53828 Alpha virt. eigenvalues -- 2.55580 2.56660 2.57105 2.57615 2.58259 Alpha virt. eigenvalues -- 2.59110 2.59783 2.60561 2.61081 2.62088 Alpha virt. eigenvalues -- 2.64022 2.64879 2.65805 2.66074 2.66797 Alpha virt. eigenvalues -- 2.67353 2.67991 2.70272 2.70982 2.71812 Alpha virt. eigenvalues -- 2.72285 2.72622 2.73486 2.73860 2.73990 Alpha virt. eigenvalues -- 2.75180 2.77080 2.77232 2.78467 2.78905 Alpha virt. eigenvalues -- 2.80195 2.81324 2.82999 2.83692 2.83903 Alpha virt. eigenvalues -- 2.85745 2.85992 2.88238 2.89724 2.90822 Alpha virt. eigenvalues -- 2.91923 2.92013 2.93115 2.94300 2.96381 Alpha virt. eigenvalues -- 2.97932 2.99488 3.00001 3.01548 3.03033 Alpha virt. eigenvalues -- 3.04652 3.05518 3.10683 3.12084 3.13495 Alpha virt. eigenvalues -- 3.14451 3.15139 3.16824 3.17632 3.21484 Alpha virt. eigenvalues -- 3.22891 3.25517 3.26726 3.27389 3.30073 Alpha virt. eigenvalues -- 3.31472 3.33366 3.34928 3.37833 3.41762 Alpha virt. eigenvalues -- 3.44380 3.45067 3.46746 3.47823 3.53953 Alpha virt. eigenvalues -- 3.55200 3.56672 3.57505 3.58149 3.59754 Alpha virt. eigenvalues -- 3.60787 3.66318 3.67543 3.86562 3.87861 Alpha virt. eigenvalues -- 3.92248 4.03205 4.12677 4.14497 4.14999 Alpha virt. eigenvalues -- 4.18193 4.19982 4.21203 4.23546 4.24159 Alpha virt. eigenvalues -- 4.27240 4.30797 4.34093 4.35027 4.39110 Alpha virt. eigenvalues -- 4.42963 4.47044 4.48868 4.50777 4.52366 Alpha virt. eigenvalues -- 4.54419 4.56012 4.60996 4.72085 4.72896 Alpha virt. eigenvalues -- 4.76905 4.83780 4.94864 4.99403 5.40039 Alpha virt. eigenvalues -- 5.84907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.304943 -0.000068 0.000000 -0.000361 -0.000013 -0.000002 2 F -0.000068 9.106538 0.000000 0.000018 -0.000069 -0.000001 3 F 0.000000 0.000000 9.090391 0.000000 0.000000 0.000000 4 O -0.000361 0.000018 0.000000 8.222747 -0.002447 0.002945 5 N -0.000013 -0.000069 0.000000 -0.002447 6.716549 0.291529 6 N -0.000002 -0.000001 0.000000 0.002945 0.291529 6.764461 7 N 0.000000 0.000000 0.000000 -0.000057 -0.078059 -0.067177 8 N -0.082354 0.000000 0.000000 -0.016484 0.000009 -0.000036 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000314 -0.119188 0.481934 11 C 0.000000 0.000025 -0.000001 0.000727 0.378633 -0.105756 12 C 0.001381 -0.006166 0.000000 -0.057940 0.249763 -0.050556 13 C 0.001213 0.002449 -0.000031 0.235923 -0.054324 -0.002330 14 C -0.054330 -0.007701 0.000000 -0.046588 0.003807 0.000000 15 C 0.000425 -0.000113 0.000000 -0.004932 -0.000089 0.000000 16 C 0.321588 0.000284 0.000000 -0.009457 0.000055 -0.000040 17 C 0.310785 0.000000 0.000000 -0.000039 0.000000 0.000001 18 C -0.078350 0.000000 0.000000 0.000450 0.000000 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.003318 0.000000 0.000000 0.000085 0.000000 -0.000003 21 C 0.000205 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 0.000056 0.000000 0.000000 -0.000107 0.000000 0.000002 26 C -0.000194 -0.061368 0.003471 -0.052628 -0.003667 0.000031 27 C 0.000003 0.002718 -0.036904 -0.006768 0.000673 0.000035 28 C 0.000000 -0.000074 0.286486 0.000826 -0.000021 0.000002 29 C 0.000000 0.002870 -0.042274 -0.000006 0.000018 0.000000 30 C -0.000001 -0.042783 0.003205 -0.000057 0.000003 0.000001 31 C -0.000024 0.280191 0.000111 0.002830 -0.001161 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005047 -0.047094 33 H 0.000000 -0.000076 0.000000 0.000025 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0.000000 -0.000205 -0.000032 0.000000 0.000000 0.000000 11 C -0.000004 -0.000581 0.003908 0.000000 0.000000 0.000001 12 C 0.000005 0.372241 0.381588 0.000402 -0.000063 0.000048 13 C -0.000114 -0.033263 -0.033202 -0.006449 0.004459 -0.008604 14 C 0.000000 0.001405 -0.009170 -0.034310 -0.031143 -0.030016 15 C 0.000001 -0.000114 0.000018 0.390368 0.387298 0.387043 16 C 0.000000 0.000314 0.005146 -0.008012 -0.003540 0.005421 17 C 0.000000 0.000001 -0.000080 -0.000005 -0.000092 0.000001 18 C 0.000000 -0.000013 0.000706 0.000040 -0.000024 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 -0.000009 0.000000 0.000000 26 C 0.004896 -0.008502 0.005198 -0.001692 0.000025 0.007912 27 C 0.000220 -0.000105 -0.000075 0.000440 0.000016 0.000116 28 C 0.002456 0.000006 0.000001 0.000000 0.000001 -0.000083 29 C -0.026881 -0.000012 0.000000 0.000000 0.000000 -0.000020 30 C 0.370266 0.000198 0.000000 0.000004 0.000000 -0.000058 31 C -0.027988 0.000175 0.000083 0.000043 0.000065 0.001248 32 H 0.000000 0.000005 -0.000017 0.000000 0.000000 0.000000 33 H 0.000021 0.000652 -0.000093 0.000000 0.000000 0.000000 34 H 0.000000 0.000087 0.002351 -0.000034 -0.000043 -0.000021 35 H 0.000003 0.000725 0.000141 0.004508 -0.003053 -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 0.000062 0.000000 0.000000 41 H 0.000008 -0.000023 -0.000015 0.000038 0.000002 -0.000005 42 H -0.004358 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.516859 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.538676 -0.020368 -0.000012 -0.000001 -0.000005 45 H 0.000000 -0.020368 0.522130 -0.000007 -0.000002 -0.000002 46 H 0.000000 -0.000012 -0.000007 0.538734 -0.025860 -0.024196 47 H 0.000000 -0.000001 -0.000002 -0.025860 0.559122 -0.025887 48 H -0.000001 -0.000005 -0.000002 -0.024196 -0.025887 0.547853 Mulliken charges: 1 1 S 0.298985 2 F -0.306434 3 F -0.302575 4 O -0.590609 5 N -0.276022 6 N -0.281228 7 N -0.495194 8 N -0.513684 9 N -0.485212 10 C 0.186279 11 C 0.265591 12 C -0.099737 13 C 0.268773 14 C -0.157932 15 C -0.353363 16 C 0.073156 17 C -0.387415 18 C 0.265158 19 C 0.258009 20 C 0.075547 21 C -0.152920 22 C -0.117094 23 C 0.054681 24 C -0.113745 25 C -0.140673 26 C -0.038876 27 C -0.184192 28 C 0.367067 29 C -0.184740 30 C -0.180267 31 C 0.320018 32 H 0.154830 33 H 0.168666 34 H 0.351073 35 H 0.149805 36 H 0.191917 37 H 0.143454 38 H 0.166965 39 H 0.168852 40 H 0.160088 41 H 0.182732 42 H 0.164624 43 H 0.164709 44 H 0.162129 45 H 0.169446 46 H 0.150495 47 H 0.136316 48 H 0.142547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.298985 2 F -0.306434 3 F -0.302575 4 O -0.239536 5 N -0.276022 6 N -0.281228 7 N -0.495194 8 N -0.513684 9 N -0.485212 10 C 0.341108 11 C 0.434258 12 C 0.231838 13 C 0.268773 14 C -0.008128 15 C 0.075994 16 C 0.073156 17 C -0.195498 18 C 0.265158 19 C 0.258009 20 C 0.075547 21 C -0.009467 22 C 0.049872 23 C 0.054681 24 C 0.055107 25 C 0.019415 26 C -0.038876 27 C -0.001461 28 C 0.367067 29 C -0.020116 30 C -0.015558 31 C 0.320018 Electronic spatial extent (au): = 99848.0799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3849 Y= 0.3251 Z= -2.6265 Tot= 9.7509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.3122 YY= -196.1110 ZZ= -221.7627 XY= -77.2781 XZ= -71.9986 YZ= -7.1440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7498 YY= 8.9510 ZZ= -16.7008 XY= -77.2781 XZ= -71.9986 YZ= -7.1440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -272.5274 YYY= -5039.8391 ZZZ= -3729.3502 XYY= -817.7256 XXY= -1650.9414 XXZ= -1178.9709 XZZ= -829.4102 YZZ= -1533.1020 YYZ= -1194.9589 XYZ= -446.1308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4052.2728 YYYY= -91940.2873 ZZZZ= -56329.8046 XXXY= -2019.3278 XXXZ= -2587.7068 YYYX= -9777.7454 YYYZ= -26740.0417 ZZZX= -10620.6249 ZZZY= -23404.8316 XXYY= -15843.3015 XXZZ= -10490.8821 YYZZ= -21459.6216 XXYZ= -8278.7552 YYXZ= -4023.5769 ZZXY= -4470.5516 N-N= 3.126560280121D+03 E-N=-1.045372749384D+04 KE= 1.781664130170D+03 Sometimes the fool who rushes in gets the job done. -- Al Bernstein Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g09_D01/g09/l9999.exe at Fri Dec 29 20:31:37 2023. Job cpu time: 4 days 23 hours 9 minutes 33.4 seconds. File lengths (MBytes): RWF= 297 Int= 0 D2E= 0 Chk= 27 Scr= 1